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 1c4p_1_A DATA FIRST_RESID 149 DATA SEQUENCE KPIQNQAKSV DVEYTVQFTP LNPDDDFRPG LKDTKLLKTL AIGDTITSQE DATA SEQUENCE LLAQAQSILN KTHPGYTIYE RDSSIVTHDN DIFRTILPMD QEFTYHVKNR DATA SEQUENCE EQAYEINKKS GLNEEINNTD LISEKYYVLK KGEKPYD 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 149 K HA 0.000 nan 4.320 nan 0.000 0.191 149 K C 0.000 176.603 176.600 0.005 0.000 0.988 149 K CA 0.000 56.291 56.287 0.006 0.000 0.838 149 K CB 0.000 32.503 32.500 0.004 0.000 1.064 150 P HA 0.189 nan 4.420 nan 0.000 0.270 150 P C -0.048 177.253 177.300 0.002 0.000 1.242 150 P CA -0.351 62.750 63.100 0.002 0.000 0.768 150 P CB 0.453 32.153 31.700 0.001 0.000 0.820 151 I N 2.918 123.488 120.570 0.001 0.000 3.197 151 I HA -0.151 4.019 4.170 -0.000 0.000 0.293 151 I C 1.764 177.882 176.117 0.002 0.000 1.227 151 I CA 0.718 62.019 61.300 0.002 0.000 1.369 151 I CB -0.716 37.283 38.000 -0.001 0.000 1.441 151 I HN 0.548 nan 8.210 nan 0.000 0.539 152 Q N 6.359 126.161 119.800 0.005 0.000 1.916 152 Q HA -0.116 4.224 4.340 -0.000 0.000 0.203 152 Q C 0.779 176.780 176.000 0.002 0.000 0.983 152 Q CA 1.732 57.536 55.803 0.002 0.000 0.846 152 Q CB 0.035 28.773 28.738 0.001 0.000 0.909 152 Q HN 0.674 nan 8.270 nan 0.000 0.427 153 N N 1.042 119.745 118.700 0.006 0.000 2.609 153 N HA 0.104 4.844 4.740 -0.000 0.000 0.234 153 N C -1.542 173.977 175.510 0.015 0.000 1.001 153 N CA -0.127 52.927 53.050 0.007 0.000 0.926 153 N CB 0.608 39.098 38.487 0.004 0.000 1.130 153 N HN 0.261 nan 8.380 nan 0.000 0.510 154 Q N 2.065 121.871 119.800 0.010 0.000 2.349 154 Q HA 0.200 4.540 4.340 -0.000 0.000 0.287 154 Q C -0.328 175.683 176.000 0.017 0.000 1.044 154 Q CA -0.273 55.536 55.803 0.010 0.000 0.918 154 Q CB 0.519 29.259 28.738 0.004 0.000 1.242 154 Q HN 0.698 nan 8.270 nan 0.000 0.405 155 A N 3.933 126.765 122.820 0.020 0.000 2.477 155 A HA 0.044 4.363 4.320 -0.000 0.000 0.246 155 A C 0.321 177.919 177.584 0.023 0.000 1.078 155 A CA -0.281 51.772 52.037 0.028 0.000 0.770 155 A CB 0.483 19.502 19.000 0.031 0.000 1.011 155 A HN 0.866 nan 8.150 nan 0.000 0.494 156 K N 1.134 121.550 120.400 0.026 0.000 1.991 156 K HA 0.043 4.363 4.320 -0.000 0.000 0.207 156 K C 1.063 177.678 176.600 0.024 0.000 1.045 156 K CA 1.734 58.035 56.287 0.022 0.000 0.937 156 K CB -0.136 32.378 32.500 0.023 0.000 0.720 156 K HN 0.670 nan 8.250 nan 0.000 0.438 157 S N -0.628 115.090 115.700 0.030 0.000 2.568 157 S HA 0.639 5.109 4.470 -0.000 0.000 0.293 157 S C -1.451 173.174 174.600 0.043 0.000 1.089 157 S CA -0.860 57.359 58.200 0.033 0.000 0.945 157 S CB 1.446 64.665 63.200 0.031 0.000 1.077 157 S HN -0.135 nan 8.310 nan 0.000 0.485 158 V N 3.683 123.627 119.914 0.050 0.000 2.524 158 V HA 0.405 4.525 4.120 -0.000 0.000 0.297 158 V C -1.265 174.873 176.094 0.074 0.000 1.035 158 V CA -0.888 61.453 62.300 0.068 0.000 0.867 158 V CB 1.929 33.804 31.823 0.088 0.000 1.004 158 V HN 0.909 nan 8.190 nan 0.000 0.426 159 D N 3.985 124.427 120.400 0.070 0.000 2.339 159 D HA 0.230 4.870 4.640 -0.000 0.000 0.241 159 D C 0.220 176.574 176.300 0.089 0.000 1.183 159 D CA 0.059 54.100 54.000 0.069 0.000 0.859 159 D CB 2.078 42.910 40.800 0.054 0.000 1.067 159 D HN 0.490 nan 8.370 nan 0.000 0.484 160 V N 0.601 120.578 119.914 0.105 0.000 2.389 160 V HA 0.249 4.369 4.120 -0.000 0.000 0.264 160 V C 0.221 176.387 176.094 0.120 0.000 1.049 160 V CA -0.635 61.744 62.300 0.131 0.000 0.932 160 V CB 1.001 32.928 31.823 0.174 0.000 1.011 160 V HN 0.188 nan 8.190 nan 0.000 0.475 161 E N 4.282 124.542 120.200 0.101 0.000 2.301 161 E HA 0.376 4.725 4.350 -0.000 0.000 0.275 161 E C -1.167 175.512 176.600 0.133 0.000 1.030 161 E CA -0.241 56.215 56.400 0.092 0.000 0.852 161 E CB 2.108 31.833 29.700 0.041 0.000 1.060 161 E HN 0.875 nan 8.360 nan 0.000 0.401 162 Y N 0.636 120.943 120.300 0.011 0.000 2.425 162 Y HA 0.426 4.976 4.550 0.001 0.000 0.344 162 Y C -0.825 175.073 175.900 -0.004 0.000 0.969 162 Y CA -0.480 57.625 58.100 0.008 0.000 1.052 162 Y CB 2.194 40.671 38.460 0.028 0.000 1.215 162 Y HN 0.410 nan 8.280 nan 0.000 0.451 163 T N 5.891 119.925 114.554 -0.866 0.000 3.032 163 T HA 0.605 4.955 4.350 -0.000 0.000 0.312 163 T C -2.184 172.036 174.700 -0.799 0.000 1.078 163 T CA -0.478 61.246 62.100 -0.627 0.000 1.028 163 T CB 0.877 69.558 68.868 -0.312 0.000 1.091 163 T HN 0.676 nan 8.240 nan 0.000 0.457 164 V N 3.887 123.460 119.914 -0.568 0.000 3.158 164 V HA 0.873 4.993 4.120 -0.000 0.000 0.315 164 V C -1.294 174.530 176.094 -0.451 0.000 1.148 164 V CA -0.494 61.516 62.300 -0.484 0.000 1.042 164 V CB 2.166 33.760 31.823 -0.382 0.000 1.101 164 V HN 1.021 nan 8.190 nan 0.000 0.448 165 Q N 1.829 121.298 119.800 -0.551 0.000 2.295 165 Q HA 0.469 4.809 4.340 -0.000 0.000 0.268 165 Q C -2.436 173.288 176.000 -0.461 0.000 1.010 165 Q CA -0.495 55.067 55.803 -0.402 0.000 0.856 165 Q CB 2.024 30.633 28.738 -0.214 0.000 1.349 165 Q HN 0.625 nan 8.270 nan 0.000 0.412 166 F N 0.957 120.949 119.950 0.069 0.000 2.469 166 F HA 0.543 5.070 4.527 -0.001 0.000 0.332 166 F C 0.015 175.762 175.800 -0.088 0.000 1.103 166 F CA -0.555 57.467 58.000 0.037 0.000 0.979 166 F CB 2.524 41.583 39.000 0.099 0.000 1.137 166 F HN 0.286 nan 8.300 nan 0.000 0.463 167 T N 4.668 119.212 114.554 -0.017 0.000 2.809 167 T HA 0.371 4.721 4.350 -0.000 0.000 0.284 167 T C -2.738 171.827 174.700 -0.225 0.000 0.992 167 T CA -1.489 60.499 62.100 -0.187 0.000 0.957 167 T CB 1.717 70.509 68.868 -0.126 0.000 0.942 167 T HN 0.238 nan 8.240 nan 0.000 0.439 168 P HA 0.237 nan 4.420 nan 0.000 0.274 168 P C 0.670 177.884 177.300 -0.145 0.000 1.231 168 P CA -0.473 62.345 63.100 -0.471 0.000 0.790 168 P CB 1.243 32.423 31.700 -0.865 0.000 0.951 169 L N 0.536 121.719 121.223 -0.067 0.000 2.141 169 L HA -0.021 4.319 4.340 -0.000 0.000 0.209 169 L C 0.965 177.786 176.870 -0.082 0.000 1.094 169 L CA 1.256 56.039 54.840 -0.095 0.000 0.763 169 L CB -0.512 41.431 42.059 -0.194 0.000 0.908 169 L HN 0.419 nan 8.230 nan 0.000 0.437 170 N N 0.163 118.827 118.700 -0.059 0.000 2.342 170 N HA 0.272 5.012 4.740 -0.000 0.000 0.293 170 N C -2.431 173.055 175.510 -0.040 0.000 1.026 170 N CA -1.569 51.458 53.050 -0.038 0.000 0.857 170 N CB 1.215 39.694 38.487 -0.015 0.000 1.256 170 N HN -0.137 nan 8.380 nan 0.000 0.484 171 P HA -0.082 nan 4.420 nan 0.000 0.253 171 P C -0.778 176.534 177.300 0.019 0.000 1.159 171 P CA 0.596 63.683 63.100 -0.022 0.000 0.779 171 P CB 0.581 32.279 31.700 -0.002 0.000 0.745 172 D N 2.883 123.300 120.400 0.028 0.000 2.549 172 D HA 0.017 4.657 4.640 -0.000 0.000 0.251 172 D C 0.767 177.205 176.300 0.230 0.000 1.153 172 D CA -0.439 53.658 54.000 0.163 0.000 0.861 172 D CB 1.147 42.118 40.800 0.285 0.000 1.207 172 D HN 0.308 nan 8.370 nan 0.000 0.543 173 D N 3.018 123.521 120.400 0.170 0.000 2.221 173 D HA -0.203 4.437 4.640 -0.000 0.000 0.204 173 D C 0.709 177.107 176.300 0.163 0.000 0.982 173 D CA 0.713 54.798 54.000 0.141 0.000 0.857 173 D CB 0.408 41.264 40.800 0.094 0.000 0.934 173 D HN 0.477 nan 8.370 nan 0.000 0.475 174 D N -0.527 119.996 120.400 0.205 0.000 2.182 174 D HA -0.150 4.490 4.640 -0.000 0.000 0.201 174 D C 0.180 176.514 176.300 0.056 0.000 0.986 174 D CA 0.543 54.607 54.000 0.107 0.000 0.847 174 D CB -0.180 40.667 40.800 0.078 0.000 0.942 174 D HN 0.244 nan 8.370 nan 0.000 0.467 175 F N 1.519 121.509 119.950 0.067 0.000 2.509 175 F HA 0.183 4.710 4.527 0.000 0.000 0.350 175 F C 1.150 176.972 175.800 0.037 0.000 1.220 175 F CA -0.363 57.656 58.000 0.032 0.000 1.151 175 F CB -0.010 38.907 39.000 -0.138 0.000 1.379 175 F HN -0.371 nan 8.300 nan 0.000 0.610 176 R N 4.458 125.044 120.500 0.144 0.000 2.316 176 R HA 0.304 4.644 4.340 -0.000 0.000 0.314 176 R C -2.429 173.924 176.300 0.087 0.000 1.069 176 R CA -1.534 54.622 56.100 0.094 0.000 0.959 176 R CB 0.405 30.736 30.300 0.052 0.000 0.987 176 R HN 0.248 nan 8.270 nan 0.000 0.446 177 P HA 0.159 nan 4.420 nan 0.000 0.271 177 P C -0.056 177.261 177.300 0.028 0.000 1.216 177 P CA 0.302 63.430 63.100 0.046 0.000 0.771 177 P CB 1.177 32.897 31.700 0.034 0.000 0.864 178 G N 1.432 110.242 108.800 0.016 0.000 2.138 178 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.193 178 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.193 178 G C -0.289 174.613 174.900 0.002 0.000 0.998 178 G CA -0.440 44.662 45.100 0.003 0.000 0.668 178 G HN 0.607 nan 8.290 nan 0.000 0.516 179 L N 1.149 122.379 121.223 0.011 0.000 2.462 179 L HA 0.644 4.984 4.340 -0.000 0.000 0.272 179 L C 0.267 177.131 176.870 -0.011 0.000 1.166 179 L CA -0.261 54.584 54.840 0.009 0.000 0.880 179 L CB 0.739 42.817 42.059 0.032 0.000 1.142 179 L HN 0.037 nan 8.230 nan 0.000 0.473 180 K N 4.855 125.247 120.400 -0.014 0.000 2.389 180 K HA 0.325 4.645 4.320 -0.000 0.000 0.261 180 K C -1.479 175.110 176.600 -0.019 0.000 1.014 180 K CA -0.294 55.978 56.287 -0.024 0.000 0.920 180 K CB 0.602 33.089 32.500 -0.021 0.000 1.149 180 K HN 0.814 nan 8.250 nan 0.000 0.444 181 D N 2.188 122.571 120.400 -0.028 0.000 2.328 181 D HA 0.141 4.781 4.640 -0.000 0.000 0.243 181 D C -0.907 175.380 176.300 -0.023 0.000 1.324 181 D CA -0.364 53.627 54.000 -0.014 0.000 0.966 181 D CB 0.725 41.528 40.800 0.005 0.000 1.324 181 D HN 0.075 nan 8.370 nan 0.000 0.549 182 T N 1.503 116.047 114.554 -0.017 0.000 2.902 182 T HA 0.679 5.029 4.350 -0.000 0.000 0.283 182 T C -0.061 174.654 174.700 0.026 0.000 1.009 182 T CA -0.766 61.325 62.100 -0.014 0.000 1.051 182 T CB 1.736 70.590 68.868 -0.024 0.000 0.999 182 T HN 0.519 nan 8.240 nan 0.000 0.474 183 K N 1.094 121.530 120.400 0.061 0.000 2.498 183 K HA 0.646 4.966 4.320 -0.000 0.000 0.254 183 K C -1.236 175.421 176.600 0.094 0.000 0.933 183 K CA -1.165 55.169 56.287 0.078 0.000 0.806 183 K CB 1.328 33.888 32.500 0.100 0.000 1.301 183 K HN 0.364 nan 8.250 nan 0.000 0.432 184 L N 3.557 124.823 121.223 0.070 0.000 2.462 184 L HA 0.086 4.426 4.340 -0.000 0.000 0.272 184 L C 0.322 177.239 176.870 0.079 0.000 1.166 184 L CA -0.147 54.735 54.840 0.070 0.000 0.880 184 L CB 0.755 42.844 42.059 0.051 0.000 1.142 184 L HN 0.950 nan 8.230 nan 0.000 0.473 185 L N 4.206 125.484 121.223 0.092 0.000 2.253 185 L HA 0.373 4.712 4.340 -0.000 0.000 0.205 185 L C 0.295 177.193 176.870 0.046 0.000 1.078 185 L CA 0.881 55.763 54.840 0.070 0.000 0.805 185 L CB -0.341 41.767 42.059 0.083 0.000 0.963 185 L HN 0.858 nan 8.230 nan 0.000 0.459 186 K N -1.814 118.620 120.400 0.057 0.000 2.768 186 K HA 0.142 4.462 4.320 -0.000 0.000 0.283 186 K C -1.400 175.233 176.600 0.055 0.000 1.078 186 K CA -0.082 56.232 56.287 0.046 0.000 0.920 186 K CB 0.396 32.918 32.500 0.037 0.000 1.390 186 K HN -0.177 nan 8.250 nan 0.000 0.389 187 T N 4.683 119.264 114.554 0.044 0.000 2.794 187 T HA 0.393 4.743 4.350 -0.000 0.000 0.304 187 T C -0.188 174.537 174.700 0.042 0.000 0.973 187 T CA -0.371 61.757 62.100 0.046 0.000 0.972 187 T CB -0.174 68.717 68.868 0.038 0.000 0.952 187 T HN 0.299 nan 8.240 nan 0.000 0.509 188 L N 2.012 123.265 121.223 0.050 0.000 2.376 188 L HA 0.871 5.211 4.340 -0.000 0.000 0.267 188 L C 0.496 177.386 176.870 0.033 0.000 1.035 188 L CA -1.222 53.641 54.840 0.038 0.000 0.800 188 L CB 1.026 43.109 42.059 0.040 0.000 1.290 188 L HN 0.535 nan 8.230 nan 0.000 0.462 189 A N 0.482 123.314 122.820 0.020 0.000 2.337 189 A HA 0.627 4.947 4.320 -0.000 0.000 0.331 189 A C -0.311 177.275 177.584 0.004 0.000 1.137 189 A CA -0.720 51.326 52.037 0.015 0.000 0.807 189 A CB 0.637 19.644 19.000 0.012 0.000 1.250 189 A HN 0.583 nan 8.150 nan 0.000 0.468 190 I N 1.084 121.654 120.570 0.001 0.000 2.996 190 I HA 0.039 4.209 4.170 -0.000 0.000 0.311 190 I C 1.621 177.726 176.117 -0.020 0.000 1.219 190 I CA 2.147 63.439 61.300 -0.014 0.000 1.452 190 I CB 0.042 38.035 38.000 -0.012 0.000 1.319 190 I HN 1.163 nan 8.210 nan 0.000 0.564 191 G N 4.132 112.911 108.800 -0.035 0.000 2.253 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.251 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.251 191 G C 0.211 175.113 174.900 0.003 0.000 0.998 191 G CA -0.091 45.001 45.100 -0.013 0.000 0.621 191 G HN 0.655 nan 8.290 nan 0.000 0.524 192 D N 2.001 122.387 120.400 -0.022 0.000 2.423 192 D HA 0.422 5.062 4.640 -0.000 0.000 0.238 192 D C 1.292 177.549 176.300 -0.071 0.000 1.142 192 D CA 1.354 55.340 54.000 -0.022 0.000 0.884 192 D CB 1.062 41.854 40.800 -0.012 0.000 1.199 192 D HN 0.551 nan 8.370 nan 0.000 0.438 193 T N -1.175 113.340 114.554 -0.064 0.000 2.923 193 T HA 0.775 5.125 4.350 -0.000 0.000 0.281 193 T C 0.279 174.938 174.700 -0.069 0.000 0.995 193 T CA -0.816 61.196 62.100 -0.147 0.000 0.985 193 T CB 1.150 69.926 68.868 -0.153 0.000 1.114 193 T HN 0.344 nan 8.240 nan 0.000 0.548 194 I N 1.008 121.550 120.570 -0.047 0.000 2.690 194 I HA 0.275 4.445 4.170 -0.000 0.000 0.286 194 I C 0.152 176.295 176.117 0.043 0.000 1.313 194 I CA -0.994 60.329 61.300 0.039 0.000 1.070 194 I CB 2.166 40.257 38.000 0.151 0.000 1.323 194 I HN 0.969 nan 8.210 nan 0.000 0.432 195 T N 0.535 115.076 114.554 -0.021 0.000 2.849 195 T HA 0.244 4.594 4.350 -0.000 0.000 0.284 195 T C 1.233 175.818 174.700 -0.191 0.000 1.004 195 T CA 0.093 62.141 62.100 -0.086 0.000 1.021 195 T CB 1.634 70.446 68.868 -0.092 0.000 1.013 195 T HN 0.694 nan 8.240 nan 0.000 0.527 196 S N 0.745 116.154 115.700 -0.486 0.000 2.436 196 S HA -0.097 4.373 4.470 -0.000 0.000 0.228 196 S C 1.861 176.285 174.600 -0.294 0.000 1.014 196 S CA 0.296 58.084 58.200 -0.688 0.000 0.950 196 S CB -0.540 61.741 63.200 -1.530 0.000 0.784 196 S HN 0.746 nan 8.310 nan 0.000 0.504 197 Q N 1.567 121.239 119.800 -0.213 0.000 2.167 197 Q HA 0.007 4.347 4.340 -0.000 0.000 0.202 197 Q C 2.059 178.005 176.000 -0.090 0.000 0.970 197 Q CA 1.614 57.347 55.803 -0.116 0.000 0.855 197 Q CB -0.289 28.396 28.738 -0.088 0.000 0.911 197 Q HN 0.746 nan 8.270 nan 0.000 0.438 198 E N -0.043 120.096 120.200 -0.101 0.000 2.076 198 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 198 E C 1.872 178.400 176.600 -0.119 0.000 0.979 198 E CA 0.610 56.955 56.400 -0.091 0.000 0.807 198 E CB -0.066 29.589 29.700 -0.075 0.000 0.761 198 E HN 0.300 nan 8.360 nan 0.000 0.454 199 L N 0.847 122.002 121.223 -0.112 0.000 2.131 199 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 199 L C 2.530 179.363 176.870 -0.061 0.000 1.092 199 L CA 0.356 55.113 54.840 -0.138 0.000 0.759 199 L CB -0.274 41.810 42.059 0.042 0.000 0.903 199 L HN 0.177 nan 8.230 nan 0.000 0.435 200 L N 0.197 121.417 121.223 -0.005 0.000 2.056 200 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 200 L C 2.647 179.482 176.870 -0.058 0.000 1.078 200 L CA 1.938 56.780 54.840 0.003 0.000 0.749 200 L CB -0.666 41.400 42.059 0.012 0.000 0.901 200 L HN 0.123 nan 8.230 nan 0.000 0.433 201 A N -0.990 121.790 122.820 -0.065 0.000 1.902 201 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 201 A C 2.280 179.826 177.584 -0.062 0.000 1.181 201 A CA 1.807 53.809 52.037 -0.058 0.000 0.623 201 A CB -0.738 18.227 19.000 -0.059 0.000 0.818 201 A HN 0.565 nan 8.150 nan 0.000 0.443 202 Q N -0.248 119.476 119.800 -0.126 0.000 2.084 202 Q HA -0.060 4.280 4.340 -0.000 0.000 0.202 202 Q C 2.053 178.053 176.000 -0.000 0.000 0.978 202 Q CA 2.222 57.927 55.803 -0.164 0.000 0.844 202 Q CB -0.557 27.880 28.738 -0.502 0.000 0.898 202 Q HN 0.579 nan 8.270 nan 0.000 0.426 203 A N -0.330 122.522 122.820 0.054 0.000 1.897 203 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 203 A C 2.033 179.754 177.584 0.229 0.000 1.181 203 A CA 1.559 53.748 52.037 0.253 0.000 0.620 203 A CB -0.687 18.370 19.000 0.095 0.000 0.821 203 A HN 0.455 nan 8.150 nan 0.000 0.443 204 Q N 1.056 120.884 119.800 0.045 0.000 2.084 204 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 204 Q C 2.195 178.207 176.000 0.021 0.000 0.978 204 Q CA 2.722 58.526 55.803 0.001 0.000 0.844 204 Q CB -0.578 28.141 28.738 -0.032 0.000 0.898 204 Q HN 0.698 nan 8.270 nan 0.000 0.426 205 S N -0.819 114.901 115.700 0.034 0.000 2.402 205 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 205 S C 1.944 176.581 174.600 0.062 0.000 1.021 205 S CA 1.118 59.337 58.200 0.031 0.000 0.974 205 S CB -0.473 62.740 63.200 0.022 0.000 0.800 205 S HN 0.478 nan 8.310 nan 0.000 0.484 206 I N 0.453 121.103 120.570 0.133 0.000 2.617 206 I HA -0.001 4.169 4.170 -0.000 0.000 0.256 206 I C 2.304 178.520 176.117 0.164 0.000 1.167 206 I CA 0.517 61.930 61.300 0.188 0.000 1.469 206 I CB -0.204 37.982 38.000 0.311 0.000 1.098 206 I HN 0.302 nan 8.210 nan 0.000 0.436 207 L N 0.763 122.026 121.223 0.068 0.000 2.156 207 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 207 L C 1.852 178.668 176.870 -0.091 0.000 1.095 207 L CA 1.867 56.575 54.840 -0.221 0.000 0.770 207 L CB -0.839 40.914 42.059 -0.509 0.000 0.914 207 L HN 0.198 nan 8.230 nan 0.000 0.439 208 N N -0.509 118.169 118.700 -0.038 0.000 2.223 208 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 208 N C 1.579 177.073 175.510 -0.027 0.000 1.016 208 N CA 1.343 54.379 53.050 -0.024 0.000 0.863 208 N CB -0.001 38.480 38.487 -0.011 0.000 0.983 208 N HN 0.506 nan 8.380 nan 0.000 0.429 209 K N 0.327 120.713 120.400 -0.023 0.000 2.276 209 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 209 K C 1.848 178.393 176.600 -0.091 0.000 1.052 209 K CA 1.221 57.484 56.287 -0.039 0.000 0.984 209 K CB 0.053 32.544 32.500 -0.015 0.000 0.836 209 K HN 0.035 nan 8.250 nan 0.000 0.490 210 T N -2.033 112.454 114.554 -0.112 0.000 3.031 210 T HA 0.055 4.405 4.350 -0.000 0.000 0.254 210 T C 0.763 175.068 174.700 -0.659 0.000 1.060 210 T CA 0.219 62.143 62.100 -0.293 0.000 1.135 210 T CB -0.148 68.627 68.868 -0.154 0.000 0.896 210 T HN 0.223 nan 8.240 nan 0.000 0.472 211 H N 1.820 120.798 119.070 -0.154 0.000 2.511 211 H HA 0.389 4.945 4.556 0.000 0.000 0.228 211 H C -2.959 172.370 175.328 0.002 0.000 1.424 211 H CA -2.030 53.919 56.048 -0.165 0.000 1.321 211 H CB 0.588 30.148 29.762 -0.337 0.000 1.720 211 H HN 0.335 nan 8.280 nan 0.000 0.512 212 P HA 0.052 nan 4.420 nan 0.000 0.266 212 P C 1.216 178.592 177.300 0.127 0.000 1.195 212 P CA 1.395 64.527 63.100 0.053 0.000 0.768 212 P CB 0.811 32.516 31.700 0.007 0.000 0.838 213 G N 0.275 109.120 108.800 0.075 0.000 2.232 213 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.226 213 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.226 213 G C -0.407 174.425 174.900 -0.113 0.000 0.996 213 G CA -0.427 44.673 45.100 -0.001 0.000 0.626 213 G HN 0.447 nan 8.290 nan 0.000 0.509 214 Y N 1.128 121.446 120.300 0.030 0.000 2.487 214 Y HA 0.691 5.241 4.550 -0.001 0.000 0.337 214 Y C 0.679 176.570 175.900 -0.015 0.000 1.076 214 Y CA -0.194 57.921 58.100 0.026 0.000 1.115 214 Y CB 2.190 40.689 38.460 0.065 0.000 1.235 214 Y HN 0.043 nan 8.280 nan 0.000 0.468 215 T N 3.550 118.192 114.554 0.146 0.000 2.855 215 T HA 0.495 4.845 4.350 -0.000 0.000 0.281 215 T C -0.148 174.644 174.700 0.155 0.000 1.007 215 T CA -0.706 61.458 62.100 0.105 0.000 1.009 215 T CB 0.749 69.676 68.868 0.098 0.000 0.983 215 T HN 0.353 nan 8.240 nan 0.000 0.455 216 I N 2.951 123.583 120.570 0.103 0.000 2.598 216 I HA 0.050 4.220 4.170 -0.000 0.000 0.284 216 I C 0.485 176.763 176.117 0.269 0.000 1.140 216 I CA 0.170 61.567 61.300 0.161 0.000 1.420 216 I CB 0.517 38.531 38.000 0.024 0.000 1.387 216 I HN 0.770 nan 8.210 nan 0.000 0.553 217 Y N 5.862 126.292 120.300 0.216 0.000 2.539 217 Y HA 0.276 4.826 4.550 -0.000 0.000 0.284 217 Y C 0.634 176.669 175.900 0.225 0.000 1.134 217 Y CA 0.270 58.486 58.100 0.192 0.000 1.251 217 Y CB 0.798 39.367 38.460 0.181 0.000 1.260 217 Y HN 0.596 nan 8.280 nan 0.000 0.528 218 E N 0.383 120.823 120.200 0.400 0.000 2.354 218 E HA 0.232 4.582 4.350 -0.000 0.000 0.283 218 E C -1.462 175.365 176.600 0.377 0.000 0.938 218 E CA -0.895 55.681 56.400 0.293 0.000 0.777 218 E CB 1.445 31.317 29.700 0.286 0.000 1.222 218 E HN 0.131 nan 8.360 nan 0.000 0.423 219 R N 3.271 123.894 120.500 0.206 0.000 2.298 219 R HA 0.060 4.400 4.340 -0.000 0.000 0.310 219 R C 0.242 176.511 176.300 -0.052 0.000 1.068 219 R CA -0.029 56.021 56.100 -0.083 0.000 0.957 219 R CB 0.762 30.979 30.300 -0.139 0.000 1.003 219 R HN 0.641 nan 8.270 nan 0.000 0.454 220 D N 1.989 122.265 120.400 -0.206 0.000 2.255 220 D HA -0.032 4.608 4.640 -0.000 0.000 0.224 220 D C -0.384 175.835 176.300 -0.135 0.000 0.997 220 D CA 1.194 55.116 54.000 -0.129 0.000 0.906 220 D CB 0.334 40.928 40.800 -0.344 0.000 1.047 220 D HN 0.562 nan 8.370 nan 0.000 0.458 221 S N -1.582 113.986 115.700 -0.221 0.000 2.570 221 S HA 0.651 5.121 4.470 -0.000 0.000 0.270 221 S C -1.251 173.231 174.600 -0.196 0.000 1.149 221 S CA -0.852 57.245 58.200 -0.172 0.000 0.837 221 S CB 2.006 65.124 63.200 -0.137 0.000 1.124 221 S HN -0.016 nan 8.310 nan 0.000 0.465 222 S N 1.086 116.693 115.700 -0.155 0.000 2.756 222 S HA 0.608 5.078 4.470 -0.000 0.000 0.303 222 S C -0.969 173.525 174.600 -0.176 0.000 1.135 222 S CA -0.579 57.542 58.200 -0.133 0.000 1.066 222 S CB 0.281 63.456 63.200 -0.043 0.000 1.008 222 S HN 0.652 nan 8.310 nan 0.000 0.482 223 I N 2.830 123.296 120.570 -0.174 0.000 2.498 223 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 223 I C -0.812 175.172 176.117 -0.222 0.000 1.032 223 I CA -1.014 60.174 61.300 -0.187 0.000 1.073 223 I CB 2.053 39.960 38.000 -0.155 0.000 1.251 223 I HN 0.235 nan 8.210 nan 0.000 0.426 224 V N 4.435 124.180 119.914 -0.281 0.000 2.398 224 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 224 V C 0.013 175.818 176.094 -0.482 0.000 1.026 224 V CA -0.382 61.688 62.300 -0.383 0.000 0.868 224 V CB 1.715 33.232 31.823 -0.510 0.000 0.982 224 V HN 0.726 nan 8.190 nan 0.000 0.443 225 T N 4.063 118.364 114.554 -0.422 0.000 2.779 225 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 225 T C -0.692 173.778 174.700 -0.384 0.000 0.987 225 T CA -0.396 61.483 62.100 -0.369 0.000 0.966 225 T CB 0.475 69.239 68.868 -0.173 0.000 0.933 225 T HN 0.763 nan 8.240 nan 0.000 0.442 226 H N 1.766 120.849 119.070 0.022 0.000 2.541 226 H HA 0.273 4.829 4.556 -0.000 0.000 0.316 226 H C -0.156 175.183 175.328 0.018 0.000 1.043 226 H CA -0.881 55.190 56.048 0.038 0.000 1.232 226 H CB 0.415 30.216 29.762 0.065 0.000 1.406 226 H HN 0.611 nan 8.280 nan 0.000 0.469 227 D N 3.668 124.132 120.400 0.107 0.000 2.916 227 D HA -0.284 4.356 4.640 -0.000 0.000 0.211 227 D C -0.170 176.144 176.300 0.023 0.000 1.260 227 D CA 1.114 55.145 54.000 0.052 0.000 0.711 227 D CB -1.046 39.784 40.800 0.051 0.000 0.915 227 D HN 0.935 nan 8.370 nan 0.000 0.391 228 N N -1.369 117.333 118.700 0.004 0.000 2.765 228 N HA -0.208 4.532 4.740 -0.000 0.000 0.248 228 N C -0.601 174.901 175.510 -0.014 0.000 1.063 228 N CA 1.363 54.404 53.050 -0.014 0.000 0.862 228 N CB -0.635 37.836 38.487 -0.028 0.000 1.145 228 N HN 0.432 nan 8.380 nan 0.000 0.581 229 D N 0.144 120.555 120.400 0.018 0.000 2.493 229 D HA 0.048 4.688 4.640 -0.000 0.000 0.240 229 D C 1.354 177.645 176.300 -0.016 0.000 1.142 229 D CA -0.188 53.815 54.000 0.005 0.000 0.872 229 D CB 0.525 41.387 40.800 0.104 0.000 1.173 229 D HN 0.079 nan 8.370 nan 0.000 0.467 230 I N 2.629 123.133 120.570 -0.111 0.000 2.614 230 I HA -0.123 4.047 4.170 -0.000 0.000 0.258 230 I C 0.277 176.471 176.117 0.128 0.000 1.189 230 I CA 0.680 61.939 61.300 -0.070 0.000 1.462 230 I CB -0.031 37.870 38.000 -0.165 0.000 1.092 230 I HN 0.157 nan 8.210 nan 0.000 0.442 231 F N 1.785 121.753 119.950 0.030 0.000 2.411 231 F HA 0.446 4.973 4.527 -0.000 0.000 0.355 231 F C 0.896 176.716 175.800 0.033 0.000 1.117 231 F CA -0.806 57.213 58.000 0.031 0.000 1.139 231 F CB 0.072 39.100 39.000 0.047 0.000 1.120 231 F HN -0.160 nan 8.300 nan 0.000 0.493 232 R N 0.432 121.032 120.500 0.166 0.000 2.573 232 R HA 0.614 4.954 4.340 -0.000 0.000 0.272 232 R C -0.032 176.275 176.300 0.011 0.000 1.009 232 R CA -0.816 55.287 56.100 0.006 0.000 1.059 232 R CB 1.470 31.736 30.300 -0.058 0.000 1.112 232 R HN 0.616 nan 8.270 nan 0.000 0.517 233 T N 0.568 115.096 114.554 -0.042 0.000 2.809 233 T HA 0.468 4.818 4.350 -0.000 0.000 0.284 233 T C -0.328 174.308 174.700 -0.107 0.000 0.992 233 T CA -0.966 61.124 62.100 -0.016 0.000 0.957 233 T CB 0.400 69.335 68.868 0.112 0.000 0.942 233 T HN 0.344 nan 8.240 nan 0.000 0.439 234 I N 4.412 124.916 120.570 -0.109 0.000 2.395 234 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 234 I C 0.292 176.291 176.117 -0.197 0.000 1.023 234 I CA -0.737 60.473 61.300 -0.151 0.000 1.350 234 I CB 0.166 38.093 38.000 -0.122 0.000 1.409 234 I HN 0.577 nan 8.210 nan 0.000 0.507 235 L N 5.938 126.973 121.223 -0.313 0.000 2.468 235 L HA 0.477 4.817 4.340 -0.000 0.000 0.254 235 L C -1.861 174.739 176.870 -0.450 0.000 1.171 235 L CA -1.775 52.745 54.840 -0.534 0.000 0.809 235 L CB -0.132 41.316 42.059 -1.018 0.000 1.155 235 L HN 0.360 nan 8.230 nan 0.000 0.473 236 P HA -0.075 nan 4.420 nan 0.000 0.264 236 P C 0.229 177.514 177.300 -0.025 0.000 1.173 236 P CA 0.569 63.585 63.100 -0.141 0.000 0.761 236 P CB 0.535 32.250 31.700 0.025 0.000 0.794 237 M N 2.123 121.736 119.600 0.020 0.000 2.276 237 M HA -0.035 4.445 4.480 -0.000 0.000 0.262 237 M C 0.265 176.614 176.300 0.082 0.000 1.098 237 M CA 1.582 56.905 55.300 0.039 0.000 1.167 237 M CB 0.299 32.906 32.600 0.012 0.000 1.337 237 M HN 0.227 nan 8.290 nan 0.000 0.446 238 D N 1.034 121.482 120.400 0.079 0.000 2.501 238 D HA 0.117 4.757 4.640 -0.000 0.000 0.226 238 D C -0.325 176.023 176.300 0.080 0.000 1.198 238 D CA 0.122 54.165 54.000 0.072 0.000 0.830 238 D CB 0.424 41.251 40.800 0.045 0.000 1.014 238 D HN 0.563 nan 8.370 nan 0.000 0.496 239 Q N -0.862 119.012 119.800 0.123 0.000 2.648 239 Q HA 0.360 4.700 4.340 -0.000 0.000 0.300 239 Q C -0.821 175.259 176.000 0.133 0.000 0.954 239 Q CA -0.922 54.944 55.803 0.105 0.000 0.757 239 Q CB 1.477 30.270 28.738 0.092 0.000 1.482 239 Q HN -0.314 nan 8.270 nan 0.000 0.437 240 E N 0.724 120.951 120.200 0.046 0.000 2.408 240 E HA 0.375 4.725 4.350 -0.000 0.000 0.259 240 E C -0.497 176.137 176.600 0.057 0.000 1.110 240 E CA 0.293 56.651 56.400 -0.070 0.000 0.929 240 E CB 0.357 30.009 29.700 -0.080 0.000 0.971 240 E HN 0.507 nan 8.360 nan 0.000 0.438 241 F N -2.422 117.554 119.950 0.043 0.000 2.985 241 F HA 0.624 5.152 4.527 0.001 0.000 0.322 241 F C -0.692 175.130 175.800 0.036 0.000 1.187 241 F CA -1.099 56.931 58.000 0.049 0.000 0.910 241 F CB 1.316 40.351 39.000 0.058 0.000 1.411 241 F HN 0.234 nan 8.300 nan 0.000 0.492 242 T N -0.532 114.307 114.554 0.475 0.000 2.993 242 T HA 0.491 4.841 4.350 -0.000 0.000 0.312 242 T C -2.241 172.556 174.700 0.161 0.000 1.115 242 T CA -0.420 61.809 62.100 0.213 0.000 1.027 242 T CB 1.167 70.020 68.868 -0.025 0.000 1.116 242 T HN 0.973 nan 8.240 nan 0.000 0.464 243 Y N 4.475 124.783 120.300 0.014 0.000 2.320 243 Y HA 0.501 5.051 4.550 -0.000 0.000 0.334 243 Y C -0.253 175.516 175.900 -0.219 0.000 1.055 243 Y CA -1.127 56.953 58.100 -0.033 0.000 1.143 243 Y CB 0.726 39.251 38.460 0.107 0.000 1.193 243 Y HN 0.718 nan 8.280 nan 0.000 0.477 244 H N 5.694 124.384 119.070 -0.633 0.000 2.541 244 H HA 0.273 4.829 4.556 0.000 0.000 0.316 244 H C -0.487 174.238 175.328 -1.005 0.000 1.043 244 H CA -0.789 54.901 56.048 -0.595 0.000 1.232 244 H CB 1.276 30.894 29.762 -0.240 0.000 1.406 244 H HN 0.461 nan 8.280 nan 0.000 0.469 245 V N 4.483 124.000 119.914 -0.662 0.000 2.484 245 V HA -0.142 3.978 4.120 -0.000 0.000 0.276 245 V C 1.138 177.124 176.094 -0.179 0.000 0.976 245 V CA 0.485 62.555 62.300 -0.383 0.000 1.141 245 V CB -0.792 30.965 31.823 -0.111 0.000 0.975 245 V HN 0.614 nan 8.190 nan 0.000 0.466 246 K N 5.132 125.470 120.400 -0.104 0.000 2.511 246 K HA -0.062 4.258 4.320 -0.000 0.000 0.280 246 K C 0.651 177.195 176.600 -0.093 0.000 1.008 246 K CA 0.145 56.366 56.287 -0.110 0.000 1.050 246 K CB 0.163 32.489 32.500 -0.291 0.000 0.889 246 K HN 0.836 nan 8.250 nan 0.000 0.484 247 N N 2.925 121.581 118.700 -0.073 0.000 2.492 247 N HA 0.042 4.782 4.740 -0.000 0.000 0.260 247 N C -0.711 174.771 175.510 -0.047 0.000 1.215 247 N CA -0.147 52.875 53.050 -0.046 0.000 0.923 247 N CB 0.501 38.967 38.487 -0.036 0.000 1.092 247 N HN 0.610 nan 8.380 nan 0.000 0.448 248 R N 1.111 121.597 120.500 -0.023 0.000 2.728 248 R HA 0.230 4.570 4.340 -0.000 0.000 0.274 248 R C -1.408 174.897 176.300 0.009 0.000 1.030 248 R CA -0.943 55.151 56.100 -0.011 0.000 0.876 248 R CB 0.611 30.904 30.300 -0.011 0.000 1.259 248 R HN 0.337 nan 8.270 nan 0.000 0.468 249 E N 1.519 121.730 120.200 0.019 0.000 2.383 249 E HA -0.012 4.338 4.350 -0.000 0.000 0.264 249 E C -0.469 176.162 176.600 0.051 0.000 1.050 249 E CA -0.230 56.192 56.400 0.036 0.000 0.896 249 E CB 0.827 30.556 29.700 0.049 0.000 0.982 249 E HN 0.443 nan 8.360 nan 0.000 0.424 250 Q N 1.022 120.859 119.800 0.061 0.000 2.311 250 Q HA 0.229 4.569 4.340 -0.000 0.000 0.272 250 Q C -1.052 175.016 176.000 0.112 0.000 1.012 250 Q CA -0.099 55.748 55.803 0.072 0.000 0.891 250 Q CB 0.810 29.587 28.738 0.064 0.000 1.201 250 Q HN 0.515 nan 8.270 nan 0.000 0.391 251 A N 5.025 127.896 122.820 0.084 0.000 2.409 251 A HA 0.451 4.771 4.320 -0.000 0.000 0.262 251 A C -1.171 176.485 177.584 0.120 0.000 1.113 251 A CA -0.257 51.819 52.037 0.064 0.000 0.790 251 A CB -0.269 18.743 19.000 0.020 0.000 1.046 251 A HN 0.767 nan 8.150 nan 0.000 0.496 252 Y N 0.075 120.378 120.300 0.006 0.000 2.462 252 Y HA 0.755 5.305 4.550 -0.000 0.000 0.346 252 Y C -0.019 175.883 175.900 0.004 0.000 0.976 252 Y CA -0.929 57.174 58.100 0.005 0.000 1.044 252 Y CB 1.112 39.574 38.460 0.003 0.000 1.230 252 Y HN 0.735 nan 8.280 nan 0.000 0.455 253 E N 1.998 122.238 120.200 0.068 0.000 3.319 253 E HA 0.636 4.986 4.350 -0.000 0.000 0.355 253 E C -1.472 175.178 176.600 0.083 0.000 0.486 253 E CA -0.652 55.737 56.400 -0.018 0.000 2.305 253 E CB 0.936 30.641 29.700 0.007 0.000 2.119 253 E HN 0.685 nan 8.360 nan 0.000 0.464 254 I N -0.463 120.144 120.570 0.062 0.000 3.298 254 I HA 0.251 4.421 4.170 -0.000 0.000 0.315 254 I C -1.911 174.236 176.117 0.049 0.000 1.293 254 I CA -0.652 60.694 61.300 0.077 0.000 0.926 254 I CB 2.359 40.391 38.000 0.053 0.000 1.321 254 I HN 0.249 nan 8.210 nan 0.000 0.487 255 N N 2.035 120.761 118.700 0.043 0.000 2.524 255 N HA 0.272 5.012 4.740 -0.000 0.000 0.261 255 N C -0.130 175.393 175.510 0.021 0.000 0.998 255 N CA -0.312 52.756 53.050 0.029 0.000 0.915 255 N CB 1.734 40.237 38.487 0.028 0.000 1.187 255 N HN 0.443 nan 8.380 nan 0.000 0.507 256 K N 2.551 122.961 120.400 0.016 0.000 2.486 256 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 256 K C 0.910 177.516 176.600 0.010 0.000 1.033 256 K CA 1.264 57.558 56.287 0.011 0.000 1.004 256 K CB 0.345 32.850 32.500 0.007 0.000 0.798 256 K HN 0.453 nan 8.250 nan 0.000 0.495 257 K N -1.680 118.727 120.400 0.011 0.000 2.161 257 K HA 0.098 4.417 4.320 -0.000 0.000 0.205 257 K C 2.086 178.692 176.600 0.010 0.000 1.035 257 K CA 0.933 57.226 56.287 0.010 0.000 0.970 257 K CB -0.256 32.250 32.500 0.009 0.000 0.866 257 K HN -0.016 nan 8.250 nan 0.000 0.461 258 S N -0.795 114.912 115.700 0.012 0.000 2.384 258 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 258 S C 1.305 175.913 174.600 0.014 0.000 1.041 258 S CA 1.117 59.324 58.200 0.012 0.000 0.948 258 S CB 0.026 63.233 63.200 0.012 0.000 0.872 258 S HN 0.558 nan 8.310 nan 0.000 0.512 259 G N 0.409 109.220 108.800 0.019 0.000 2.159 259 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.170 259 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.170 259 G C -0.085 174.832 174.900 0.029 0.000 1.007 259 G CA 0.134 45.248 45.100 0.023 0.000 0.672 259 G HN 0.476 nan 8.290 nan 0.000 0.507 260 L N -0.050 121.190 121.223 0.028 0.000 2.440 260 L HA 0.487 4.827 4.340 -0.000 0.000 0.262 260 L C 0.903 177.802 176.870 0.048 0.000 1.072 260 L CA -1.129 53.727 54.840 0.026 0.000 0.798 260 L CB 0.581 42.648 42.059 0.013 0.000 1.307 260 L HN 0.132 nan 8.230 nan 0.000 0.475 261 N N 0.411 119.131 118.700 0.033 0.000 2.483 261 N HA 0.270 5.010 4.740 -0.000 0.000 0.269 261 N C -0.915 174.638 175.510 0.072 0.000 1.209 261 N CA -0.367 52.724 53.050 0.068 0.000 0.969 261 N CB 1.068 39.512 38.487 -0.072 0.000 1.173 261 N HN 0.470 nan 8.380 nan 0.000 0.475 262 E N 1.173 121.454 120.200 0.135 0.000 2.367 262 E HA 0.064 4.414 4.350 -0.000 0.000 0.292 262 E C -1.556 175.120 176.600 0.127 0.000 0.900 262 E CA -0.374 56.083 56.400 0.096 0.000 0.807 262 E CB 1.065 30.807 29.700 0.070 0.000 1.337 262 E HN 0.456 nan 8.360 nan 0.000 0.394 263 E N 3.984 124.243 120.200 0.099 0.000 2.392 263 E HA 0.270 4.620 4.350 -0.000 0.000 0.264 263 E C 0.130 176.772 176.600 0.071 0.000 1.024 263 E CA 0.246 56.708 56.400 0.102 0.000 0.903 263 E CB 0.835 30.578 29.700 0.071 0.000 0.963 263 E HN 0.442 nan 8.360 nan 0.000 0.432 264 I N -0.970 119.639 120.570 0.066 0.000 3.095 264 I HA 0.426 4.596 4.170 -0.000 0.000 0.310 264 I C -0.516 175.625 176.117 0.040 0.000 1.196 264 I CA -1.105 60.220 61.300 0.042 0.000 0.985 264 I CB 1.998 40.014 38.000 0.027 0.000 1.250 264 I HN 0.320 nan 8.210 nan 0.000 0.446 265 N N 2.177 120.897 118.700 0.033 0.000 2.444 265 N HA 0.188 4.928 4.740 -0.000 0.000 0.255 265 N C -0.573 174.959 175.510 0.036 0.000 1.255 265 N CA -0.469 52.602 53.050 0.036 0.000 0.933 265 N CB 0.546 39.053 38.487 0.034 0.000 1.143 265 N HN 0.562 nan 8.380 nan 0.000 0.453 266 N N 0.098 118.824 118.700 0.044 0.000 2.493 266 N HA 0.255 4.995 4.740 -0.000 0.000 0.275 266 N C -0.917 174.630 175.510 0.061 0.000 1.186 266 N CA 0.320 53.401 53.050 0.052 0.000 0.978 266 N CB 1.383 39.905 38.487 0.059 0.000 1.184 266 N HN 0.412 nan 8.380 nan 0.000 0.487 267 T N 0.452 115.048 114.554 0.070 0.000 2.861 267 T HA 0.290 4.640 4.350 -0.000 0.000 0.287 267 T C -1.235 173.529 174.700 0.107 0.000 1.003 267 T CA -0.601 61.543 62.100 0.074 0.000 0.977 267 T CB 1.563 70.457 68.868 0.044 0.000 0.996 267 T HN 0.265 nan 8.240 nan 0.000 0.448 268 D N 2.172 122.642 120.400 0.118 0.000 2.593 268 D HA 0.457 5.097 4.640 -0.000 0.000 0.251 268 D C -1.220 175.111 176.300 0.052 0.000 1.140 268 D CA -0.502 53.580 54.000 0.137 0.000 0.855 268 D CB 1.626 42.584 40.800 0.263 0.000 1.267 268 D HN 0.236 nan 8.370 nan 0.000 0.532 269 L N 4.567 125.771 121.223 -0.033 0.000 2.276 269 L HA 0.510 4.850 4.340 -0.000 0.000 0.286 269 L C -1.010 175.796 176.870 -0.106 0.000 1.024 269 L CA -0.326 54.481 54.840 -0.055 0.000 0.826 269 L CB 0.608 42.622 42.059 -0.076 0.000 1.211 269 L HN 0.378 nan 8.230 nan 0.000 0.422 270 I N 4.132 124.669 120.570 -0.055 0.000 2.301 270 I HA 0.238 4.408 4.170 -0.000 0.000 0.292 270 I C 0.175 176.214 176.117 -0.130 0.000 1.046 270 I CA -0.133 61.127 61.300 -0.067 0.000 1.282 270 I CB 1.213 39.273 38.000 0.099 0.000 1.409 270 I HN 0.652 nan 8.210 nan 0.000 0.484 271 S N 7.003 122.596 115.700 -0.178 0.000 2.449 271 S HA 0.435 4.905 4.470 -0.000 0.000 0.310 271 S C -0.581 173.891 174.600 -0.212 0.000 1.096 271 S CA -0.572 57.482 58.200 -0.244 0.000 1.095 271 S CB 0.875 63.954 63.200 -0.202 0.000 1.007 271 S HN 0.574 nan 8.310 nan 0.000 0.474 272 E N 3.083 123.128 120.200 -0.258 0.000 2.238 272 E HA 0.417 4.767 4.350 -0.000 0.000 0.267 272 E C -1.113 175.338 176.600 -0.248 0.000 0.887 272 E CA -0.852 55.433 56.400 -0.192 0.000 0.769 272 E CB 2.051 31.771 29.700 0.033 0.000 1.187 272 E HN 0.526 nan 8.360 nan 0.000 0.416 273 K N 2.344 122.547 120.400 -0.329 0.000 2.345 273 K HA 0.474 4.794 4.320 -0.000 0.000 0.255 273 K C -1.363 174.989 176.600 -0.412 0.000 0.934 273 K CA -0.602 55.496 56.287 -0.316 0.000 0.801 273 K CB 1.354 33.676 32.500 -0.296 0.000 1.137 273 K HN 0.360 nan 8.250 nan 0.000 0.424 274 Y N 0.478 120.656 120.300 -0.202 0.000 2.602 274 Y HA 0.378 4.929 4.550 0.001 0.000 0.342 274 Y C -0.706 175.126 175.900 -0.112 0.000 1.029 274 Y CA -0.948 57.122 58.100 -0.049 0.000 1.080 274 Y CB 1.248 39.840 38.460 0.220 0.000 1.284 274 Y HN 0.381 nan 8.280 nan 0.000 0.485 275 Y N 1.038 121.556 120.300 0.362 0.000 2.342 275 Y HA 0.566 5.116 4.550 -0.000 0.000 0.334 275 Y C 0.002 176.089 175.900 0.313 0.000 1.067 275 Y CA -1.105 57.148 58.100 0.255 0.000 1.128 275 Y CB 1.405 40.012 38.460 0.245 0.000 1.200 275 Y HN 0.343 nan 8.280 nan 0.000 0.464 276 V N 2.206 122.315 119.914 0.325 0.000 2.864 276 V HA 0.760 4.880 4.120 -0.000 0.000 0.314 276 V C -1.377 174.870 176.094 0.256 0.000 1.073 276 V CA -1.134 61.340 62.300 0.289 0.000 0.956 276 V CB 2.022 33.956 31.823 0.185 0.000 1.023 276 V HN 0.585 nan 8.190 nan 0.000 0.435 277 L N 2.093 123.470 121.223 0.256 0.000 2.346 277 L HA 0.610 4.950 4.340 -0.000 0.000 0.276 277 L C -0.005 176.837 176.870 -0.047 0.000 1.006 277 L CA -0.628 54.255 54.840 0.071 0.000 0.817 277 L CB 1.656 43.677 42.059 -0.063 0.000 1.272 277 L HN 0.916 nan 8.230 nan 0.000 0.421 278 K N 4.114 124.322 120.400 -0.320 0.000 2.383 278 K HA 0.154 4.474 4.320 -0.000 0.000 0.286 278 K C -0.373 176.006 176.600 -0.368 0.000 1.051 278 K CA -0.156 55.647 56.287 -0.807 0.000 0.974 278 K CB 0.408 32.552 32.500 -0.594 0.000 0.968 278 K HN 0.539 nan 8.250 nan 0.000 0.475 279 K N 2.600 122.809 120.400 -0.318 0.000 2.466 279 K HA -0.062 4.258 4.320 -0.000 0.000 0.278 279 K C 0.723 177.246 176.600 -0.128 0.000 1.048 279 K CA 0.913 57.109 56.287 -0.152 0.000 1.088 279 K CB 0.469 32.903 32.500 -0.109 0.000 0.884 279 K HN 0.992 nan 8.250 nan 0.000 0.478 280 G N 3.052 111.802 108.800 -0.085 0.000 2.882 280 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.198 280 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.198 280 G C -0.289 174.575 174.900 -0.059 0.000 1.977 280 G CA -0.626 44.435 45.100 -0.065 0.000 1.541 280 G HN 0.605 nan 8.290 nan 0.000 0.567 281 E N 1.702 121.855 120.200 -0.078 0.000 2.428 281 E HA 0.463 4.813 4.350 -0.000 0.000 0.257 281 E C 0.011 176.572 176.600 -0.064 0.000 1.197 281 E CA 0.657 57.016 56.400 -0.068 0.000 0.974 281 E CB 0.324 29.977 29.700 -0.078 0.000 0.976 281 E HN 0.715 nan 8.360 nan 0.000 0.463 282 K N -0.244 120.120 120.400 -0.059 0.000 2.570 282 K HA 0.277 4.597 4.320 -0.000 0.000 0.256 282 K C -2.780 173.783 176.600 -0.062 0.000 0.939 282 K CA -1.266 54.987 56.287 -0.055 0.000 0.833 282 K CB 1.423 33.914 32.500 -0.015 0.000 1.318 282 K HN 0.069 nan 8.250 nan 0.000 0.433 283 P HA -0.174 nan 4.420 nan 0.000 0.208 283 P C -0.301 176.979 177.300 -0.033 0.000 1.195 283 P CA 1.653 64.704 63.100 -0.081 0.000 0.927 283 P CB 0.026 31.657 31.700 -0.115 0.000 0.778 284 Y N -2.338 117.959 120.300 -0.005 0.000 2.359 284 Y HA 0.620 5.170 4.550 -0.000 0.000 0.336 284 Y C -0.215 175.704 175.900 0.032 0.000 1.098 284 Y CA -0.667 57.439 58.100 0.009 0.000 1.272 284 Y CB 0.382 38.848 38.460 0.010 0.000 1.112 284 Y HN 0.286 nan 8.280 nan 0.000 0.481 285 D N 0.000 120.417 120.400 0.028 0.000 6.856 285 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 285 D CA 0.000 54.025 54.000 0.042 0.000 0.868 285 D CB 0.000 40.843 40.800 0.072 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683