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_B 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 0.000 176.601 176.600 0.001 0.000 0.988 149 K CA 0.000 56.288 56.287 0.002 0.000 0.838 149 K CB 0.000 32.501 32.500 0.001 0.000 1.064 150 P HA 0.129 nan 4.420 nan 0.000 0.269 150 P C -0.173 177.128 177.300 0.002 0.000 1.209 150 P CA -0.282 62.819 63.100 0.002 0.000 0.776 150 P CB 0.431 32.132 31.700 0.002 0.000 0.876 151 I N -0.998 119.573 120.570 0.002 0.000 2.342 151 I HA 0.232 4.402 4.170 -0.000 0.000 0.291 151 I C 0.766 176.886 176.117 0.005 0.000 1.010 151 I CA -0.602 60.701 61.300 0.004 0.000 1.308 151 I CB 1.282 39.284 38.000 0.004 0.000 1.400 151 I HN 0.351 nan 8.210 nan 0.000 0.488 152 Q N 4.240 124.044 119.800 0.007 0.000 2.008 152 Q HA 0.022 4.362 4.340 -0.000 0.000 0.196 152 Q C -0.106 175.896 176.000 0.003 0.000 0.973 152 Q CA 1.204 57.009 55.803 0.004 0.000 0.826 152 Q CB 0.059 28.800 28.738 0.005 0.000 0.894 152 Q HN 0.804 nan 8.270 nan 0.000 0.439 153 N N 1.383 120.089 118.700 0.010 0.000 2.776 153 N HA 0.082 4.822 4.740 -0.000 0.000 0.245 153 N C -1.167 174.355 175.510 0.020 0.000 1.121 153 N CA -0.173 52.883 53.050 0.010 0.000 0.852 153 N CB 1.047 39.536 38.487 0.004 0.000 1.142 153 N HN 0.173 nan 8.380 nan 0.000 0.514 154 Q N 1.294 121.102 119.800 0.014 0.000 2.326 154 Q HA 0.121 4.461 4.340 -0.000 0.000 0.314 154 Q C -0.287 175.727 176.000 0.023 0.000 1.091 154 Q CA -0.084 55.729 55.803 0.015 0.000 0.974 154 Q CB 0.581 29.324 28.738 0.008 0.000 1.220 154 Q HN 0.645 nan 8.270 nan 0.000 0.398 155 A N 4.109 126.945 122.820 0.027 0.000 2.450 155 A HA 0.096 4.416 4.320 -0.000 0.000 0.255 155 A C 0.315 177.915 177.584 0.027 0.000 1.096 155 A CA -0.176 51.882 52.037 0.035 0.000 0.778 155 A CB 0.512 19.536 19.000 0.040 0.000 1.031 155 A HN 0.979 nan 8.150 nan 0.000 0.494 156 K N 1.088 121.505 120.400 0.028 0.000 2.021 156 K HA 0.056 4.376 4.320 -0.000 0.000 0.205 156 K C 0.192 176.806 176.600 0.024 0.000 1.047 156 K CA 1.355 57.655 56.287 0.022 0.000 0.943 156 K CB 0.016 32.529 32.500 0.021 0.000 0.725 156 K HN 0.604 nan 8.250 nan 0.000 0.439 157 S N -0.043 115.675 115.700 0.031 0.000 2.548 157 S HA 0.499 4.969 4.470 -0.000 0.000 0.286 157 S C -1.221 173.407 174.600 0.046 0.000 1.098 157 S CA -0.923 57.298 58.200 0.035 0.000 0.930 157 S CB 2.729 65.948 63.200 0.032 0.000 1.070 157 S HN -0.122 nan 8.310 nan 0.000 0.480 158 V N 2.309 122.256 119.914 0.055 0.000 2.577 158 V HA 0.368 4.488 4.120 -0.000 0.000 0.303 158 V C -1.178 174.962 176.094 0.076 0.000 1.042 158 V CA -0.944 61.399 62.300 0.072 0.000 0.872 158 V CB 2.033 33.913 31.823 0.094 0.000 0.998 158 V HN 0.804 nan 8.190 nan 0.000 0.423 159 D N 3.361 123.803 120.400 0.070 0.000 2.317 159 D HA 0.279 4.919 4.640 -0.000 0.000 0.252 159 D C -0.174 176.178 176.300 0.087 0.000 1.174 159 D CA 0.010 54.051 54.000 0.069 0.000 0.866 159 D CB 2.161 42.993 40.800 0.054 0.000 1.127 159 D HN 0.251 nan 8.370 nan 0.000 0.467 160 V N 4.290 124.264 119.914 0.100 0.000 2.320 160 V HA 0.053 4.173 4.120 -0.000 0.000 0.265 160 V C 0.572 176.738 176.094 0.119 0.000 1.048 160 V CA -0.581 61.794 62.300 0.125 0.000 0.865 160 V CB 0.538 32.454 31.823 0.154 0.000 1.043 160 V HN 0.307 nan 8.190 nan 0.000 0.474 161 E N 3.212 123.472 120.200 0.099 0.000 2.313 161 E HA 0.349 4.699 4.350 -0.000 0.000 0.272 161 E C -1.112 175.574 176.600 0.144 0.000 1.038 161 E CA -0.427 56.031 56.400 0.096 0.000 0.863 161 E CB 2.147 31.872 29.700 0.042 0.000 1.060 161 E HN 0.578 nan 8.360 nan 0.000 0.402 162 Y N 0.404 120.715 120.300 0.018 0.000 2.406 162 Y HA 0.342 4.892 4.550 -0.000 0.000 0.340 162 Y C -0.824 175.081 175.900 0.008 0.000 0.975 162 Y CA -0.415 57.696 58.100 0.019 0.000 1.056 162 Y CB 2.087 40.573 38.460 0.043 0.000 1.210 162 Y HN 0.392 nan 8.280 nan 0.000 0.448 163 T N 5.887 119.975 114.554 -0.776 0.000 2.952 163 T HA 0.663 5.013 4.350 -0.000 0.000 0.305 163 T C -2.169 172.089 174.700 -0.736 0.000 1.064 163 T CA -0.523 61.245 62.100 -0.554 0.000 1.008 163 T CB 1.004 69.706 68.868 -0.277 0.000 1.078 163 T HN 0.636 nan 8.240 nan 0.000 0.459 164 V N 4.247 123.871 119.914 -0.483 0.000 3.040 164 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 164 V C -1.324 174.473 176.094 -0.494 0.000 1.115 164 V CA -0.504 61.524 62.300 -0.453 0.000 0.998 164 V CB 2.132 33.783 31.823 -0.286 0.000 1.042 164 V HN 0.980 nan 8.190 nan 0.000 0.433 165 Q N 3.035 122.482 119.800 -0.589 0.000 2.359 165 Q HA 0.549 4.889 4.340 -0.000 0.000 0.274 165 Q C -2.277 173.365 176.000 -0.597 0.000 1.074 165 Q CA -0.545 54.974 55.803 -0.473 0.000 0.810 165 Q CB 2.252 30.837 28.738 -0.255 0.000 1.342 165 Q HN 0.681 nan 8.270 nan 0.000 0.427 166 F N 0.796 120.778 119.950 0.054 0.000 2.482 166 F HA 0.459 4.986 4.527 -0.000 0.000 0.331 166 F C -0.050 175.678 175.800 -0.119 0.000 1.115 166 F CA -0.552 57.463 58.000 0.025 0.000 0.955 166 F CB 2.468 41.525 39.000 0.095 0.000 1.136 166 F HN 0.253 nan 8.300 nan 0.000 0.452 167 T N 4.934 119.464 114.554 -0.040 0.000 2.833 167 T HA 0.351 4.701 4.350 -0.000 0.000 0.297 167 T C -2.771 171.811 174.700 -0.197 0.000 1.015 167 T CA -1.497 60.487 62.100 -0.193 0.000 0.963 167 T CB 1.501 70.276 68.868 -0.156 0.000 0.955 167 T HN 0.209 nan 8.240 nan 0.000 0.449 168 P HA 0.225 nan 4.420 nan 0.000 0.275 168 P C 0.744 177.996 177.300 -0.081 0.000 1.227 168 P CA -0.454 62.459 63.100 -0.312 0.000 0.781 168 P CB 1.142 32.510 31.700 -0.553 0.000 0.906 169 L N 0.690 121.900 121.223 -0.021 0.000 2.362 169 L HA -0.021 4.319 4.340 -0.000 0.000 0.219 169 L C 1.405 178.237 176.870 -0.064 0.000 1.134 169 L CA 1.073 55.876 54.840 -0.062 0.000 0.807 169 L CB -0.576 41.367 42.059 -0.194 0.000 0.927 169 L HN 0.532 nan 8.230 nan 0.000 0.447 170 N N -0.223 118.450 118.700 -0.046 0.000 2.296 170 N HA 0.278 5.018 4.740 -0.000 0.000 0.294 170 N C -2.633 172.866 175.510 -0.019 0.000 1.033 170 N CA -1.599 51.433 53.050 -0.029 0.000 0.839 170 N CB 2.258 40.731 38.487 -0.022 0.000 1.395 170 N HN -0.296 nan 8.380 nan 0.000 0.479 171 P HA -0.050 nan 4.420 nan 0.000 0.257 171 P C -1.192 176.134 177.300 0.043 0.000 1.153 171 P CA 0.823 63.926 63.100 0.005 0.000 0.762 171 P CB 0.301 32.009 31.700 0.013 0.000 0.743 172 D N 2.675 123.110 120.400 0.058 0.000 2.990 172 D HA 0.014 4.654 4.640 -0.000 0.000 0.227 172 D C 0.152 176.582 176.300 0.216 0.000 1.249 172 D CA -0.394 53.708 54.000 0.169 0.000 0.891 172 D CB 1.624 42.595 40.800 0.285 0.000 1.647 172 D HN 0.270 nan 8.370 nan 0.000 0.530 173 D N 2.768 123.278 120.400 0.183 0.000 2.123 173 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 173 D C 0.858 177.259 176.300 0.169 0.000 0.976 173 D CA 0.618 54.707 54.000 0.148 0.000 0.831 173 D CB 0.247 41.106 40.800 0.099 0.000 0.974 173 D HN 0.452 nan 8.370 nan 0.000 0.469 174 D N -0.385 120.126 120.400 0.184 0.000 2.239 174 D HA -0.187 4.453 4.640 -0.000 0.000 0.202 174 D C 0.238 176.563 176.300 0.042 0.000 0.993 174 D CA 0.558 54.611 54.000 0.089 0.000 0.874 174 D CB -0.278 40.561 40.800 0.065 0.000 0.922 174 D HN 0.250 nan 8.370 nan 0.000 0.464 175 F N 1.437 121.442 119.950 0.092 0.000 2.652 175 F HA 0.139 4.665 4.527 -0.000 0.000 0.352 175 F C 1.162 176.993 175.800 0.053 0.000 1.259 175 F CA -0.265 57.771 58.000 0.061 0.000 1.249 175 F CB -0.305 38.634 39.000 -0.101 0.000 1.628 175 F HN -0.369 nan 8.300 nan 0.000 0.654 176 R N 4.729 125.308 120.500 0.131 0.000 2.404 176 R HA 0.131 4.471 4.340 -0.000 0.000 0.315 176 R C -2.063 174.289 176.300 0.087 0.000 1.032 176 R CA -1.309 54.843 56.100 0.087 0.000 0.992 176 R CB 0.233 30.558 30.300 0.042 0.000 0.959 176 R HN 0.216 nan 8.270 nan 0.000 0.428 177 P HA 0.122 nan 4.420 nan 0.000 0.274 177 P C 0.118 177.435 177.300 0.029 0.000 1.231 177 P CA 0.217 63.347 63.100 0.050 0.000 0.790 177 P CB 1.112 32.834 31.700 0.037 0.000 0.951 178 G N -0.011 108.798 108.800 0.015 0.000 2.159 178 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.227 178 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.227 178 G C -0.245 174.656 174.900 0.002 0.000 0.986 178 G CA -0.078 45.024 45.100 0.003 0.000 0.651 178 G HN 0.651 nan 8.290 nan 0.000 0.523 179 L N 1.178 122.409 121.223 0.013 0.000 2.455 179 L HA 0.659 4.999 4.340 -0.000 0.000 0.272 179 L C 0.441 177.307 176.870 -0.006 0.000 1.174 179 L CA 0.081 54.929 54.840 0.015 0.000 0.869 179 L CB 0.783 42.871 42.059 0.048 0.000 1.130 179 L HN 0.239 nan 8.230 nan 0.000 0.474 180 K N 4.073 124.469 120.400 -0.007 0.000 2.483 180 K HA 0.405 4.725 4.320 -0.000 0.000 0.256 180 K C -1.613 174.982 176.600 -0.009 0.000 0.961 180 K CA -0.514 55.761 56.287 -0.019 0.000 0.873 180 K CB 0.679 33.168 32.500 -0.018 0.000 1.107 180 K HN 0.746 nan 8.250 nan 0.000 0.432 181 D N 3.118 123.509 120.400 -0.016 0.000 2.363 181 D HA 0.134 4.774 4.640 -0.000 0.000 0.258 181 D C -1.134 175.166 176.300 -0.001 0.000 1.259 181 D CA -0.418 53.587 54.000 0.008 0.000 0.921 181 D CB 1.373 42.195 40.800 0.037 0.000 1.201 181 D HN 0.192 nan 8.370 nan 0.000 0.524 182 T N 2.036 116.592 114.554 0.004 0.000 2.770 182 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 182 T C -0.012 174.715 174.700 0.045 0.000 0.988 182 T CA -0.778 61.327 62.100 0.009 0.000 0.957 182 T CB 1.352 70.215 68.868 -0.010 0.000 0.930 182 T HN 0.428 nan 8.240 nan 0.000 0.443 183 K N 2.096 122.549 120.400 0.087 0.000 2.328 183 K HA 0.705 5.025 4.320 -0.000 0.000 0.246 183 K C -1.013 175.651 176.600 0.106 0.000 0.955 183 K CA -1.196 55.148 56.287 0.096 0.000 0.817 183 K CB 1.512 34.082 32.500 0.116 0.000 1.208 183 K HN 0.310 nan 8.250 nan 0.000 0.432 184 L N 3.674 124.944 121.223 0.078 0.000 2.315 184 L HA 0.124 4.464 4.340 -0.000 0.000 0.283 184 L C 0.332 177.249 176.870 0.078 0.000 1.089 184 L CA -0.275 54.610 54.840 0.075 0.000 0.833 184 L CB 0.582 42.674 42.059 0.054 0.000 1.170 184 L HN 0.929 nan 8.230 nan 0.000 0.442 185 L N 5.052 126.332 121.223 0.094 0.000 2.022 185 L HA 0.188 4.528 4.340 -0.000 0.000 0.204 185 L C 0.677 177.578 176.870 0.052 0.000 1.076 185 L CA 1.459 56.340 54.840 0.068 0.000 0.749 185 L CB -0.269 41.837 42.059 0.079 0.000 0.903 185 L HN 0.882 nan 8.230 nan 0.000 0.439 186 K N -3.543 116.895 120.400 0.063 0.000 2.658 186 K HA 0.362 4.681 4.320 -0.000 0.000 0.293 186 K C -1.286 175.349 176.600 0.059 0.000 1.026 186 K CA -0.708 55.610 56.287 0.052 0.000 0.871 186 K CB 0.683 33.209 32.500 0.043 0.000 1.524 186 K HN -0.275 nan 8.250 nan 0.000 0.400 187 T N 2.017 116.599 114.554 0.048 0.000 2.756 187 T HA 0.478 4.828 4.350 -0.000 0.000 0.290 187 T C -0.310 174.416 174.700 0.043 0.000 0.985 187 T CA -0.706 61.423 62.100 0.048 0.000 0.955 187 T CB 0.120 69.011 68.868 0.039 0.000 0.930 187 T HN 0.341 nan 8.240 nan 0.000 0.451 188 L N 1.667 122.920 121.223 0.050 0.000 2.286 188 L HA 0.917 5.256 4.340 -0.000 0.000 0.265 188 L C 0.349 177.237 176.870 0.031 0.000 1.012 188 L CA -1.550 53.313 54.840 0.037 0.000 0.818 188 L CB 1.427 43.512 42.059 0.043 0.000 1.337 188 L HN 0.597 nan 8.230 nan 0.000 0.438 189 A N 0.431 123.260 122.820 0.014 0.000 2.269 189 A HA 0.646 4.966 4.320 -0.000 0.000 0.319 189 A C -0.423 177.159 177.584 -0.002 0.000 1.110 189 A CA -0.564 51.478 52.037 0.008 0.000 0.847 189 A CB 0.596 19.596 19.000 -0.001 0.000 1.161 189 A HN 0.432 nan 8.150 nan 0.000 0.497 190 I N 0.870 121.438 120.570 -0.002 0.000 2.880 190 I HA 0.276 4.446 4.170 -0.000 0.000 0.296 190 I C 1.632 177.725 176.117 -0.040 0.000 1.220 190 I CA 2.237 63.528 61.300 -0.015 0.000 1.435 190 I CB 0.181 38.176 38.000 -0.008 0.000 1.339 190 I HN 1.205 nan 8.210 nan 0.000 0.583 191 G N 3.817 112.578 108.800 -0.065 0.000 2.299 191 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.237 191 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.237 191 G C 0.293 175.097 174.900 -0.160 0.000 1.027 191 G CA 0.058 45.099 45.100 -0.099 0.000 0.619 191 G HN 0.577 nan 8.290 nan 0.000 0.513 192 D N 1.627 121.961 120.400 -0.111 0.000 2.378 192 D HA 0.472 5.112 4.640 -0.000 0.000 0.238 192 D C 1.169 177.386 176.300 -0.140 0.000 1.180 192 D CA 1.283 55.220 54.000 -0.106 0.000 0.895 192 D CB 0.914 41.689 40.800 -0.042 0.000 1.192 192 D HN 0.622 nan 8.370 nan 0.000 0.438 193 T N -1.919 112.570 114.554 -0.109 0.000 2.918 193 T HA 0.749 5.099 4.350 -0.000 0.000 0.286 193 T C 0.029 174.768 174.700 0.064 0.000 1.026 193 T CA -0.866 61.208 62.100 -0.044 0.000 1.031 193 T CB 0.816 69.639 68.868 -0.075 0.000 1.046 193 T HN 0.265 nan 8.240 nan 0.000 0.479 194 I N 2.531 123.204 120.570 0.172 0.000 2.500 194 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 194 I C 0.495 176.755 176.117 0.238 0.000 1.063 194 I CA -0.844 60.583 61.300 0.212 0.000 1.062 194 I CB 2.355 40.556 38.000 0.335 0.000 1.223 194 I HN 0.972 nan 8.210 nan 0.000 0.435 195 T N 0.728 115.353 114.554 0.119 0.000 2.899 195 T HA 0.231 4.581 4.350 -0.000 0.000 0.284 195 T C 1.240 175.882 174.700 -0.098 0.000 1.004 195 T CA -0.145 61.977 62.100 0.036 0.000 1.043 195 T CB 1.662 70.523 68.868 -0.012 0.000 1.013 195 T HN 0.632 nan 8.240 nan 0.000 0.518 196 S N 1.349 116.781 115.700 -0.446 0.000 2.383 196 S HA -0.188 4.282 4.470 -0.000 0.000 0.227 196 S C 1.986 176.418 174.600 -0.280 0.000 1.026 196 S CA 0.634 58.400 58.200 -0.723 0.000 0.981 196 S CB -0.660 61.572 63.200 -1.614 0.000 0.818 196 S HN 0.835 nan 8.310 nan 0.000 0.472 197 Q N 1.713 121.390 119.800 -0.205 0.000 2.181 197 Q HA -0.179 4.161 4.340 -0.000 0.000 0.205 197 Q C 2.086 178.041 176.000 -0.075 0.000 0.980 197 Q CA 1.706 57.446 55.803 -0.105 0.000 0.862 197 Q CB -0.575 28.117 28.738 -0.078 0.000 0.905 197 Q HN 0.923 nan 8.270 nan 0.000 0.429 198 E N 1.228 121.385 120.200 -0.073 0.000 2.216 198 E HA -0.078 4.272 4.350 -0.000 0.000 0.192 198 E C 2.073 178.617 176.600 -0.094 0.000 0.988 198 E CA 0.196 56.558 56.400 -0.063 0.000 0.834 198 E CB 0.024 29.703 29.700 -0.036 0.000 0.772 198 E HN 0.368 nan 8.360 nan 0.000 0.479 199 L N 0.485 121.667 121.223 -0.069 0.000 2.095 199 L HA -0.077 4.263 4.340 -0.000 0.000 0.204 199 L C 2.648 179.503 176.870 -0.024 0.000 1.080 199 L CA 0.409 55.202 54.840 -0.079 0.000 0.759 199 L CB -0.372 41.776 42.059 0.148 0.000 0.914 199 L HN 0.248 nan 8.230 nan 0.000 0.439 200 L N 0.504 121.748 121.223 0.035 0.000 2.079 200 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 200 L C 2.610 179.443 176.870 -0.063 0.000 1.081 200 L CA 1.913 56.755 54.840 0.004 0.000 0.752 200 L CB -0.546 41.514 42.059 0.002 0.000 0.896 200 L HN 0.144 nan 8.230 nan 0.000 0.433 201 A N -1.247 121.534 122.820 -0.066 0.000 1.933 201 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 201 A C 2.209 179.751 177.584 -0.071 0.000 1.175 201 A CA 1.578 53.576 52.037 -0.064 0.000 0.628 201 A CB -0.514 18.450 19.000 -0.060 0.000 0.814 201 A HN 0.590 nan 8.150 nan 0.000 0.444 202 Q N -0.594 119.121 119.800 -0.140 0.000 2.079 202 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 202 Q C 2.472 178.480 176.000 0.013 0.000 0.974 202 Q CA 1.595 57.291 55.803 -0.179 0.000 0.840 202 Q CB -0.675 27.704 28.738 -0.600 0.000 0.898 202 Q HN 0.645 nan 8.270 nan 0.000 0.430 203 A N 0.712 123.582 122.820 0.083 0.000 1.902 203 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 203 A C 2.113 179.823 177.584 0.210 0.000 1.181 203 A CA 1.828 54.042 52.037 0.296 0.000 0.623 203 A CB -0.495 18.580 19.000 0.126 0.000 0.818 203 A HN 0.292 nan 8.150 nan 0.000 0.443 204 Q N 0.447 120.259 119.800 0.021 0.000 2.084 204 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 204 Q C 2.241 178.242 176.000 0.002 0.000 0.978 204 Q CA 2.426 58.215 55.803 -0.024 0.000 0.844 204 Q CB -0.634 28.076 28.738 -0.046 0.000 0.898 204 Q HN 0.589 nan 8.270 nan 0.000 0.426 205 S N -0.985 114.729 115.700 0.023 0.000 2.383 205 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 205 S C 1.860 176.496 174.600 0.060 0.000 1.026 205 S CA 1.124 59.340 58.200 0.027 0.000 0.981 205 S CB -0.300 62.911 63.200 0.019 0.000 0.818 205 S HN 0.496 nan 8.310 nan 0.000 0.472 206 I N 0.768 121.419 120.570 0.135 0.000 2.546 206 I HA -0.044 4.126 4.170 -0.000 0.000 0.255 206 I C 2.236 178.444 176.117 0.152 0.000 1.163 206 I CA 0.473 61.893 61.300 0.199 0.000 1.457 206 I CB -0.216 37.995 38.000 0.353 0.000 1.092 206 I HN 0.321 nan 8.210 nan 0.000 0.434 207 L N 0.884 122.110 121.223 0.005 0.000 2.044 207 L HA -0.143 4.196 4.340 -0.000 0.000 0.205 207 L C 1.896 178.700 176.870 -0.110 0.000 1.075 207 L CA 1.982 56.632 54.840 -0.318 0.000 0.747 207 L CB -0.818 40.870 42.059 -0.619 0.000 0.903 207 L HN 0.184 nan 8.230 nan 0.000 0.435 208 N N -0.579 118.088 118.700 -0.055 0.000 2.348 208 N HA -0.223 4.517 4.740 -0.000 0.000 0.185 208 N C 1.216 176.716 175.510 -0.018 0.000 1.019 208 N CA 1.289 54.326 53.050 -0.022 0.000 0.880 208 N CB 0.004 38.484 38.487 -0.012 0.000 0.965 208 N HN 0.519 nan 8.380 nan 0.000 0.437 209 K N -0.843 119.548 120.400 -0.015 0.000 2.355 209 K HA 0.130 4.450 4.320 -0.000 0.000 0.198 209 K C 1.274 177.837 176.600 -0.062 0.000 1.039 209 K CA 0.668 56.941 56.287 -0.023 0.000 1.075 209 K CB 0.540 33.040 32.500 -0.000 0.000 0.870 209 K HN 0.019 nan 8.250 nan 0.000 0.540 210 T N -2.895 111.608 114.554 -0.085 0.000 2.964 210 T HA 0.149 4.499 4.350 -0.000 0.000 0.249 210 T C 0.567 174.912 174.700 -0.591 0.000 1.000 210 T CA -0.190 61.767 62.100 -0.237 0.000 0.992 210 T CB -0.121 68.698 68.868 -0.082 0.000 1.087 210 T HN 0.227 nan 8.240 nan 0.000 0.489 211 H N 2.104 121.076 119.070 -0.164 0.000 2.947 211 H HA 0.330 4.886 4.556 -0.000 0.000 0.222 211 H C -2.890 172.451 175.328 0.021 0.000 1.414 211 H CA -1.504 54.438 56.048 -0.176 0.000 1.224 211 H CB 0.837 30.363 29.762 -0.393 0.000 2.100 211 H HN 0.373 nan 8.280 nan 0.000 0.524 212 P HA 0.020 nan 4.420 nan 0.000 0.269 212 P C 1.126 178.528 177.300 0.170 0.000 1.217 212 P CA 1.204 64.357 63.100 0.088 0.000 0.783 212 P CB 1.097 32.813 31.700 0.027 0.000 0.898 213 G N -0.351 108.513 108.800 0.107 0.000 2.157 213 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.239 213 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.239 213 G C -0.591 174.257 174.900 -0.087 0.000 0.982 213 G CA -0.228 44.888 45.100 0.027 0.000 0.650 213 G HN 0.509 nan 8.290 nan 0.000 0.527 214 Y N 0.271 120.594 120.300 0.038 0.000 2.553 214 Y HA 0.662 5.212 4.550 -0.000 0.000 0.347 214 Y C 0.593 176.490 175.900 -0.006 0.000 1.019 214 Y CA -0.002 58.120 58.100 0.038 0.000 1.032 214 Y CB 2.365 40.876 38.460 0.085 0.000 1.284 214 Y HN 0.356 nan 8.280 nan 0.000 0.466 215 T N -0.178 114.470 114.554 0.156 0.000 2.916 215 T HA 0.656 5.005 4.350 -0.000 0.000 0.292 215 T C -0.612 174.172 174.700 0.140 0.000 1.055 215 T CA -0.862 61.296 62.100 0.098 0.000 1.009 215 T CB 1.470 70.383 68.868 0.076 0.000 1.118 215 T HN 0.454 nan 8.240 nan 0.000 0.497 216 I N 2.157 122.782 120.570 0.092 0.000 2.529 216 I HA 0.163 4.333 4.170 -0.000 0.000 0.284 216 I C 0.358 176.617 176.117 0.237 0.000 1.082 216 I CA -0.245 61.140 61.300 0.142 0.000 1.406 216 I CB 0.864 38.856 38.000 -0.013 0.000 1.405 216 I HN 0.783 nan 8.210 nan 0.000 0.548 217 Y N 5.480 125.894 120.300 0.190 0.000 2.594 217 Y HA 0.295 4.845 4.550 -0.000 0.000 0.283 217 Y C 0.506 176.528 175.900 0.204 0.000 1.140 217 Y CA 0.207 58.409 58.100 0.169 0.000 1.261 217 Y CB 0.816 39.371 38.460 0.158 0.000 1.358 217 Y HN 0.582 nan 8.280 nan 0.000 0.513 218 E N 0.532 120.943 120.200 0.352 0.000 2.335 218 E HA 0.240 4.590 4.350 -0.000 0.000 0.280 218 E C -1.459 175.404 176.600 0.439 0.000 0.918 218 E CA -0.902 55.660 56.400 0.270 0.000 0.765 218 E CB 1.501 31.339 29.700 0.230 0.000 1.218 218 E HN 0.132 nan 8.360 nan 0.000 0.425 219 R N 3.209 123.888 120.500 0.299 0.000 2.267 219 R HA 0.041 4.381 4.340 -0.000 0.000 0.319 219 R C 0.255 176.581 176.300 0.042 0.000 1.067 219 R CA -0.018 56.128 56.100 0.076 0.000 0.936 219 R CB 0.678 31.010 30.300 0.053 0.000 1.006 219 R HN 0.607 nan 8.270 nan 0.000 0.452 220 D N 1.852 122.181 120.400 -0.119 0.000 2.154 220 D HA -0.041 4.599 4.640 -0.000 0.000 0.211 220 D C -0.365 175.869 176.300 -0.111 0.000 0.977 220 D CA 1.281 55.236 54.000 -0.075 0.000 0.869 220 D CB 0.341 40.927 40.800 -0.356 0.000 1.022 220 D HN 0.556 nan 8.370 nan 0.000 0.461 221 S N -1.666 113.903 115.700 -0.218 0.000 2.547 221 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 221 S C -1.254 173.221 174.600 -0.209 0.000 1.150 221 S CA -0.870 57.225 58.200 -0.175 0.000 0.850 221 S CB 1.904 65.014 63.200 -0.150 0.000 1.118 221 S HN -0.056 nan 8.310 nan 0.000 0.461 222 S N 1.557 117.154 115.700 -0.171 0.000 2.707 222 S HA 0.599 5.069 4.470 -0.000 0.000 0.312 222 S C -0.767 173.705 174.600 -0.214 0.000 1.116 222 S CA -0.610 57.493 58.200 -0.161 0.000 1.078 222 S CB 0.154 63.289 63.200 -0.109 0.000 0.997 222 S HN 0.655 nan 8.310 nan 0.000 0.477 223 I N 2.676 123.123 120.570 -0.205 0.000 2.509 223 I HA 0.545 4.715 4.170 -0.000 0.000 0.293 223 I C -0.786 175.177 176.117 -0.258 0.000 1.020 223 I CA -1.110 60.058 61.300 -0.219 0.000 1.088 223 I CB 2.053 39.944 38.000 -0.180 0.000 1.267 223 I HN 0.213 nan 8.210 nan 0.000 0.430 224 V N 3.981 123.702 119.914 -0.323 0.000 2.495 224 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 224 V C -0.098 175.686 176.094 -0.516 0.000 1.031 224 V CA -0.413 61.622 62.300 -0.442 0.000 0.871 224 V CB 1.840 33.284 31.823 -0.632 0.000 0.988 224 V HN 0.752 nan 8.190 nan 0.000 0.432 225 T N 3.971 118.265 114.554 -0.434 0.000 2.779 225 T HA 0.545 4.895 4.350 -0.000 0.000 0.280 225 T C -0.684 173.795 174.700 -0.368 0.000 0.987 225 T CA -0.428 61.466 62.100 -0.343 0.000 0.966 225 T CB 0.541 69.310 68.868 -0.164 0.000 0.933 225 T HN 0.753 nan 8.240 nan 0.000 0.442 226 H N 1.204 120.281 119.070 0.011 0.000 2.467 226 H HA 0.280 4.836 4.556 -0.000 0.000 0.326 226 H C -0.035 175.300 175.328 0.011 0.000 1.094 226 H CA -0.857 55.209 56.048 0.030 0.000 1.253 226 H CB 0.432 30.229 29.762 0.057 0.000 1.439 226 H HN 0.588 nan 8.280 nan 0.000 0.479 227 D N 4.186 124.653 120.400 0.111 0.000 3.137 227 D HA -0.293 4.347 4.640 -0.000 0.000 0.196 227 D C -0.085 176.228 176.300 0.020 0.000 1.270 227 D CA 0.540 54.570 54.000 0.050 0.000 0.716 227 D CB -0.572 40.255 40.800 0.045 0.000 0.891 227 D HN 0.757 nan 8.370 nan 0.000 0.396 228 N N -0.215 118.487 118.700 0.003 0.000 2.717 228 N HA -0.178 4.561 4.740 -0.000 0.000 0.248 228 N C -0.384 175.117 175.510 -0.015 0.000 1.099 228 N CA 1.343 54.385 53.050 -0.014 0.000 0.843 228 N CB -0.549 37.921 38.487 -0.029 0.000 1.155 228 N HN 0.512 nan 8.380 nan 0.000 0.580 229 D N 0.258 120.662 120.400 0.007 0.000 2.341 229 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 229 D C 1.773 178.073 176.300 -0.001 0.000 1.106 229 D CA -0.492 53.497 54.000 -0.018 0.000 0.905 229 D CB 0.657 41.465 40.800 0.014 0.000 1.202 229 D HN -0.077 nan 8.370 nan 0.000 0.426 230 I N 0.733 121.274 120.570 -0.049 0.000 2.439 230 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 230 I C 0.661 176.941 176.117 0.272 0.000 1.139 230 I CA 0.597 61.929 61.300 0.055 0.000 1.438 230 I CB -0.059 37.955 38.000 0.024 0.000 1.085 230 I HN 0.222 nan 8.210 nan 0.000 0.427 231 F N 2.354 122.321 119.950 0.029 0.000 2.438 231 F HA 0.340 4.867 4.527 -0.000 0.000 0.360 231 F C 0.983 176.816 175.800 0.056 0.000 1.118 231 F CA -0.738 57.282 58.000 0.034 0.000 1.164 231 F CB -0.528 38.496 39.000 0.041 0.000 1.131 231 F HN -0.095 nan 8.300 nan 0.000 0.527 232 R N 1.011 121.613 120.500 0.169 0.000 2.532 232 R HA 0.581 4.921 4.340 -0.000 0.000 0.272 232 R C -0.259 176.058 176.300 0.030 0.000 1.032 232 R CA -0.643 55.476 56.100 0.033 0.000 1.089 232 R CB 1.004 31.274 30.300 -0.049 0.000 1.098 232 R HN 0.417 nan 8.270 nan 0.000 0.526 233 T N 2.956 117.493 114.554 -0.028 0.000 2.772 233 T HA 0.398 4.748 4.350 -0.000 0.000 0.288 233 T C 0.122 174.742 174.700 -0.132 0.000 0.994 233 T CA -0.630 61.459 62.100 -0.017 0.000 0.951 233 T CB 0.399 69.321 68.868 0.090 0.000 0.933 233 T HN 0.341 nan 8.240 nan 0.000 0.447 234 I N 3.360 123.854 120.570 -0.126 0.000 2.365 234 I HA 0.416 4.586 4.170 -0.000 0.000 0.291 234 I C 0.160 176.146 176.117 -0.219 0.000 1.004 234 I CA -0.895 60.303 61.300 -0.171 0.000 1.311 234 I CB 0.497 38.417 38.000 -0.133 0.000 1.401 234 I HN 0.319 nan 8.210 nan 0.000 0.491 235 L N 5.956 126.971 121.223 -0.346 0.000 2.439 235 L HA 0.471 4.811 4.340 -0.000 0.000 0.259 235 L C -2.007 174.609 176.870 -0.423 0.000 1.129 235 L CA -1.823 52.684 54.840 -0.555 0.000 0.803 235 L CB 0.035 41.410 42.059 -1.141 0.000 1.161 235 L HN 0.300 nan 8.230 nan 0.000 0.462 236 P HA -0.061 nan 4.420 nan 0.000 0.266 236 P C 0.227 177.535 177.300 0.013 0.000 1.186 236 P CA 0.448 63.499 63.100 -0.082 0.000 0.767 236 P CB 0.567 32.307 31.700 0.067 0.000 0.820 237 M N 1.869 121.492 119.600 0.037 0.000 2.412 237 M HA -0.020 4.460 4.480 -0.000 0.000 0.263 237 M C 0.286 176.641 176.300 0.091 0.000 1.122 237 M CA 1.559 56.890 55.300 0.053 0.000 1.179 237 M CB 0.353 32.964 32.600 0.019 0.000 1.335 237 M HN 0.200 nan 8.290 nan 0.000 0.465 238 D N 0.600 121.050 120.400 0.082 0.000 2.431 238 D HA 0.086 4.725 4.640 -0.000 0.000 0.213 238 D C -0.063 176.285 176.300 0.079 0.000 1.130 238 D CA 0.091 54.135 54.000 0.073 0.000 0.834 238 D CB 0.418 41.245 40.800 0.044 0.000 0.985 238 D HN 0.543 nan 8.370 nan 0.000 0.504 239 Q N 0.090 119.960 119.800 0.116 0.000 2.496 239 Q HA 0.375 4.715 4.340 -0.000 0.000 0.286 239 Q C -0.384 175.696 176.000 0.133 0.000 1.103 239 Q CA -0.776 55.089 55.803 0.104 0.000 0.813 239 Q CB 1.905 30.699 28.738 0.094 0.000 1.444 239 Q HN -0.247 nan 8.270 nan 0.000 0.443 240 E N 0.921 121.155 120.200 0.057 0.000 2.392 240 E HA 0.361 4.711 4.350 -0.000 0.000 0.259 240 E C -0.414 176.227 176.600 0.069 0.000 1.108 240 E CA 0.172 56.546 56.400 -0.043 0.000 0.916 240 E CB 0.348 30.015 29.700 -0.055 0.000 0.989 240 E HN 0.504 nan 8.360 nan 0.000 0.432 241 F N -2.334 117.655 119.950 0.066 0.000 2.711 241 F HA 0.550 5.077 4.527 -0.000 0.000 0.313 241 F C -0.701 175.159 175.800 0.100 0.000 1.141 241 F CA -1.159 56.884 58.000 0.071 0.000 0.941 241 F CB 1.578 40.617 39.000 0.066 0.000 1.349 241 F HN 0.141 nan 8.300 nan 0.000 0.464 242 T N 1.316 116.148 114.554 0.462 0.000 2.890 242 T HA 0.421 4.770 4.350 -0.000 0.000 0.295 242 T C -2.115 172.848 174.700 0.439 0.000 0.993 242 T CA -0.315 62.025 62.100 0.399 0.000 0.979 242 T CB 0.231 69.272 68.868 0.288 0.000 0.967 242 T HN 0.792 nan 8.240 nan 0.000 0.441 243 Y N 5.115 125.645 120.300 0.384 0.000 2.313 243 Y HA 0.502 5.052 4.550 -0.000 0.000 0.332 243 Y C -0.253 175.872 175.900 0.375 0.000 1.071 243 Y CA -0.760 57.494 58.100 0.256 0.000 1.169 243 Y CB 0.660 39.253 38.460 0.220 0.000 1.192 243 Y HN 0.722 nan 8.280 nan 0.000 0.487 244 H N 4.943 123.646 119.070 -0.610 0.000 2.519 244 H HA 0.344 4.900 4.556 -0.000 0.000 0.316 244 H C -0.535 174.191 175.328 -1.003 0.000 1.065 244 H CA -1.381 54.315 56.048 -0.587 0.000 1.264 244 H CB 1.415 31.029 29.762 -0.248 0.000 1.413 244 H HN 0.490 nan 8.280 nan 0.000 0.465 245 V N 4.853 124.410 119.914 -0.595 0.000 2.539 245 V HA -0.154 3.966 4.120 -0.000 0.000 0.294 245 V C 0.840 176.849 176.094 -0.142 0.000 0.994 245 V CA 0.611 62.721 62.300 -0.316 0.000 1.169 245 V CB -0.468 31.322 31.823 -0.055 0.000 0.898 245 V HN 0.686 nan 8.190 nan 0.000 0.471 246 K N 5.562 125.945 120.400 -0.028 0.000 2.484 246 K HA -0.035 4.285 4.320 -0.000 0.000 0.280 246 K C 0.537 177.106 176.600 -0.051 0.000 1.013 246 K CA 0.027 56.280 56.287 -0.056 0.000 1.029 246 K CB 0.164 32.530 32.500 -0.223 0.000 0.902 246 K HN 0.830 nan 8.250 nan 0.000 0.481 247 N N 3.047 121.719 118.700 -0.046 0.000 2.492 247 N HA 0.028 4.768 4.740 -0.000 0.000 0.262 247 N C -0.632 174.858 175.510 -0.033 0.000 1.202 247 N CA -0.199 52.834 53.050 -0.027 0.000 0.926 247 N CB 0.512 38.988 38.487 -0.018 0.000 1.078 247 N HN 0.626 nan 8.380 nan 0.000 0.454 248 R N 1.236 121.729 120.500 -0.012 0.000 2.741 248 R HA 0.243 4.583 4.340 -0.000 0.000 0.274 248 R C -1.484 174.823 176.300 0.013 0.000 1.029 248 R CA -0.941 55.155 56.100 -0.007 0.000 0.880 248 R CB 0.589 30.886 30.300 -0.006 0.000 1.264 248 R HN 0.332 nan 8.270 nan 0.000 0.465 249 E N 1.972 122.185 120.200 0.020 0.000 2.290 249 E HA 0.008 4.358 4.350 -0.000 0.000 0.277 249 E C -0.441 176.197 176.600 0.064 0.000 1.035 249 E CA -0.353 56.071 56.400 0.041 0.000 0.873 249 E CB 1.108 30.837 29.700 0.048 0.000 1.029 249 E HN 0.429 nan 8.360 nan 0.000 0.419 250 Q N 1.893 121.738 119.800 0.075 0.000 2.398 250 Q HA -0.021 4.319 4.340 -0.000 0.000 0.329 250 Q C -0.943 175.152 176.000 0.158 0.000 1.079 250 Q CA 0.253 56.115 55.803 0.098 0.000 1.041 250 Q CB 0.381 29.172 28.738 0.088 0.000 1.084 250 Q HN 0.548 nan 8.270 nan 0.000 0.386 251 A N 4.813 127.702 122.820 0.114 0.000 2.322 251 A HA 0.605 4.925 4.320 -0.000 0.000 0.269 251 A C -1.126 176.558 177.584 0.168 0.000 1.094 251 A CA 0.055 52.137 52.037 0.074 0.000 0.807 251 A CB 0.233 19.246 19.000 0.023 0.000 1.047 251 A HN 0.950 nan 8.150 nan 0.000 0.487 252 Y N -1.669 118.635 120.300 0.007 0.000 2.604 252 Y HA 0.710 5.260 4.550 -0.000 0.000 0.331 252 Y C -0.700 175.202 175.900 0.004 0.000 1.158 252 Y CA -0.979 57.124 58.100 0.005 0.000 1.056 252 Y CB 0.646 39.108 38.460 0.003 0.000 1.330 252 Y HN 0.684 nan 8.280 nan 0.000 0.457 253 E N 1.431 121.713 120.200 0.137 0.000 2.538 253 E HA 0.619 4.969 4.350 -0.000 0.000 0.232 253 E C -1.103 175.583 176.600 0.144 0.000 0.830 253 E CA -1.215 55.215 56.400 0.049 0.000 0.916 253 E CB 2.461 32.172 29.700 0.019 0.000 1.567 253 E HN 0.670 nan 8.360 nan 0.000 0.389 254 I N 1.799 122.414 120.570 0.074 0.000 2.953 254 I HA 0.125 4.295 4.170 -0.000 0.000 0.325 254 I C -0.354 175.789 176.117 0.043 0.000 1.421 254 I CA -0.309 61.034 61.300 0.072 0.000 0.845 254 I CB 0.175 38.211 38.000 0.060 0.000 2.186 254 I HN 0.501 nan 8.210 nan 0.000 0.604 255 N N 3.225 121.950 118.700 0.042 0.000 1.857 255 N HA -0.220 4.520 4.740 -0.000 0.000 0.282 255 N C 1.577 177.099 175.510 0.021 0.000 1.312 255 N CA 0.194 53.261 53.050 0.029 0.000 0.994 255 N CB 0.471 38.976 38.487 0.029 0.000 1.369 255 N HN 0.269 nan 8.380 nan 0.000 0.479 256 K N 2.363 122.772 120.400 0.016 0.000 2.031 256 K HA -0.305 4.015 4.320 -0.000 0.000 0.228 256 K C 1.387 177.994 176.600 0.012 0.000 1.050 256 K CA 1.721 58.015 56.287 0.012 0.000 0.980 256 K CB -0.222 32.283 32.500 0.008 0.000 0.738 256 K HN 0.562 nan 8.250 nan 0.000 0.451 257 K N 0.154 120.561 120.400 0.011 0.000 2.002 257 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 257 K C 2.357 178.963 176.600 0.010 0.000 1.048 257 K CA 1.292 57.585 56.287 0.009 0.000 0.930 257 K CB -0.599 31.906 32.500 0.008 0.000 0.714 257 K HN 0.178 nan 8.250 nan 0.000 0.438 258 S N -1.045 114.662 115.700 0.012 0.000 2.382 258 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 258 S C 1.474 176.081 174.600 0.013 0.000 1.027 258 S CA 2.112 60.320 58.200 0.012 0.000 0.991 258 S CB -0.199 63.010 63.200 0.014 0.000 0.823 258 S HN 0.594 nan 8.310 nan 0.000 0.469 259 G N -0.248 108.561 108.800 0.015 0.000 2.258 259 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.233 259 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.233 259 G C 0.113 175.024 174.900 0.019 0.000 1.006 259 G CA 0.302 45.411 45.100 0.015 0.000 0.620 259 G HN 0.526 nan 8.290 nan 0.000 0.511 260 L N 0.387 121.622 121.223 0.020 0.000 2.439 260 L HA 0.527 4.866 4.340 -0.000 0.000 0.259 260 L C 0.136 177.027 176.870 0.036 0.000 1.129 260 L CA -0.971 53.882 54.840 0.021 0.000 0.803 260 L CB 0.625 42.692 42.059 0.014 0.000 1.161 260 L HN 0.015 nan 8.230 nan 0.000 0.462 261 N N 1.050 119.771 118.700 0.035 0.000 2.469 261 N HA 0.223 4.963 4.740 -0.000 0.000 0.239 261 N C -0.954 174.588 175.510 0.054 0.000 1.053 261 N CA -0.104 52.985 53.050 0.065 0.000 0.937 261 N CB 0.516 39.025 38.487 0.037 0.000 1.163 261 N HN 0.488 nan 8.380 nan 0.000 0.509 262 E N 0.723 120.972 120.200 0.082 0.000 2.214 262 E HA 0.208 4.558 4.350 -0.000 0.000 0.274 262 E C -0.430 176.236 176.600 0.110 0.000 0.977 262 E CA -0.708 55.734 56.400 0.069 0.000 0.827 262 E CB 1.474 31.204 29.700 0.050 0.000 1.130 262 E HN 0.410 nan 8.360 nan 0.000 0.394 263 E N 2.694 122.944 120.200 0.084 0.000 2.354 263 E HA 0.277 4.627 4.350 -0.000 0.000 0.269 263 E C -0.066 176.584 176.600 0.082 0.000 1.036 263 E CA -0.076 56.389 56.400 0.108 0.000 0.876 263 E CB 0.735 30.476 29.700 0.068 0.000 1.009 263 E HN 0.367 nan 8.360 nan 0.000 0.416 264 I N -1.057 119.563 120.570 0.084 0.000 3.108 264 I HA 0.403 4.572 4.170 -0.000 0.000 0.312 264 I C -0.341 175.805 176.117 0.050 0.000 1.095 264 I CA -1.271 60.061 61.300 0.054 0.000 1.000 264 I CB 1.636 39.660 38.000 0.039 0.000 1.229 264 I HN 0.251 nan 8.210 nan 0.000 0.454 265 N N 2.314 121.038 118.700 0.040 0.000 2.518 265 N HA 0.165 4.905 4.740 -0.000 0.000 0.266 265 N C -0.490 175.044 175.510 0.041 0.000 1.196 265 N CA -0.369 52.706 53.050 0.041 0.000 0.947 265 N CB 0.392 38.902 38.487 0.039 0.000 1.098 265 N HN 0.561 nan 8.380 nan 0.000 0.450 266 N N 0.298 119.027 118.700 0.049 0.000 2.317 266 N HA 0.180 4.920 4.740 -0.000 0.000 0.245 266 N C -0.648 174.898 175.510 0.060 0.000 1.294 266 N CA 0.447 53.528 53.050 0.052 0.000 0.924 266 N CB 0.783 39.307 38.487 0.062 0.000 1.186 266 N HN 0.412 nan 8.380 nan 0.000 0.495 267 T N 0.426 115.020 114.554 0.068 0.000 2.916 267 T HA 0.273 4.623 4.350 -0.000 0.000 0.298 267 T C -1.373 173.383 174.700 0.094 0.000 1.031 267 T CA -0.648 61.493 62.100 0.069 0.000 0.993 267 T CB 1.674 70.566 68.868 0.039 0.000 1.045 267 T HN 0.289 nan 8.240 nan 0.000 0.454 268 D N 1.994 122.453 120.400 0.099 0.000 2.498 268 D HA 0.539 5.179 4.640 -0.000 0.000 0.247 268 D C -1.204 175.111 176.300 0.025 0.000 1.070 268 D CA -0.486 53.568 54.000 0.091 0.000 0.842 268 D CB 2.067 42.991 40.800 0.208 0.000 1.361 268 D HN 0.260 nan 8.370 nan 0.000 0.484 269 L N 3.887 125.075 121.223 -0.058 0.000 2.345 269 L HA 0.512 4.852 4.340 -0.000 0.000 0.274 269 L C -1.273 175.525 176.870 -0.120 0.000 0.999 269 L CA -0.387 54.413 54.840 -0.066 0.000 0.849 269 L CB 0.853 42.863 42.059 -0.081 0.000 1.220 269 L HN 0.343 nan 8.230 nan 0.000 0.422 270 I N 3.904 124.433 120.570 -0.069 0.000 2.297 270 I HA 0.301 4.471 4.170 -0.000 0.000 0.291 270 I C 0.190 176.193 176.117 -0.190 0.000 1.033 270 I CA -0.187 61.060 61.300 -0.088 0.000 1.253 270 I CB 1.334 39.388 38.000 0.090 0.000 1.396 270 I HN 0.660 nan 8.210 nan 0.000 0.476 271 S N 6.864 122.429 115.700 -0.224 0.000 2.449 271 S HA 0.442 4.912 4.470 -0.000 0.000 0.310 271 S C -0.564 173.876 174.600 -0.266 0.000 1.096 271 S CA -0.550 57.475 58.200 -0.292 0.000 1.095 271 S CB 0.870 63.931 63.200 -0.231 0.000 1.007 271 S HN 0.579 nan 8.310 nan 0.000 0.474 272 E N 3.059 123.066 120.200 -0.321 0.000 2.266 272 E HA 0.409 4.759 4.350 -0.000 0.000 0.268 272 E C -1.065 175.336 176.600 -0.331 0.000 0.879 272 E CA -0.893 55.343 56.400 -0.273 0.000 0.762 272 E CB 2.040 31.683 29.700 -0.095 0.000 1.199 272 E HN 0.529 nan 8.360 nan 0.000 0.422 273 K N 2.371 122.524 120.400 -0.411 0.000 2.292 273 K HA 0.469 4.788 4.320 -0.000 0.000 0.257 273 K C -1.342 174.963 176.600 -0.493 0.000 0.940 273 K CA -0.601 55.453 56.287 -0.387 0.000 0.811 273 K CB 1.354 33.651 32.500 -0.339 0.000 1.120 273 K HN 0.400 nan 8.250 nan 0.000 0.428 274 Y N 0.750 120.933 120.300 -0.195 0.000 2.477 274 Y HA 0.295 4.845 4.550 -0.000 0.000 0.347 274 Y C -0.707 175.171 175.900 -0.038 0.000 0.981 274 Y CA -0.972 57.117 58.100 -0.018 0.000 1.033 274 Y CB 1.418 40.017 38.460 0.232 0.000 1.245 274 Y HN 0.412 nan 8.280 nan 0.000 0.455 275 Y N 2.104 122.606 120.300 0.336 0.000 2.316 275 Y HA 0.501 5.051 4.550 -0.000 0.000 0.331 275 Y C 0.227 176.305 175.900 0.297 0.000 1.083 275 Y CA -0.853 57.392 58.100 0.242 0.000 1.206 275 Y CB 0.945 39.549 38.460 0.240 0.000 1.195 275 Y HN 0.340 nan 8.280 nan 0.000 0.497 276 V N 2.294 122.400 119.914 0.320 0.000 2.919 276 V HA 0.721 4.841 4.120 -0.000 0.000 0.316 276 V C -1.279 174.969 176.094 0.258 0.000 1.077 276 V CA -1.191 61.283 62.300 0.290 0.000 0.977 276 V CB 2.027 33.975 31.823 0.208 0.000 1.039 276 V HN 0.553 nan 8.190 nan 0.000 0.441 277 L N 2.189 123.565 121.223 0.254 0.000 2.341 277 L HA 0.574 4.914 4.340 -0.000 0.000 0.278 277 L C 0.096 176.910 176.870 -0.093 0.000 1.005 277 L CA -0.751 54.133 54.840 0.073 0.000 0.818 277 L CB 1.570 43.615 42.059 -0.024 0.000 1.259 277 L HN 0.924 nan 8.230 nan 0.000 0.418 278 K N 4.424 124.590 120.400 -0.389 0.000 2.395 278 K HA 0.002 4.322 4.320 -0.000 0.000 0.283 278 K C -0.057 176.294 176.600 -0.416 0.000 1.068 278 K CA 0.164 55.916 56.287 -0.892 0.000 1.039 278 K CB 0.159 32.305 32.500 -0.590 0.000 0.924 278 K HN 0.554 nan 8.250 nan 0.000 0.468 279 K N 3.145 123.331 120.400 -0.356 0.000 2.366 279 K HA -0.133 4.187 4.320 -0.000 0.000 0.272 279 K C 0.575 177.093 176.600 -0.137 0.000 1.151 279 K CA 1.239 57.430 56.287 -0.160 0.000 1.173 279 K CB -0.129 32.309 32.500 -0.103 0.000 0.853 279 K HN 0.958 nan 8.250 nan 0.000 0.473 280 G N 2.969 111.711 108.800 -0.096 0.000 2.672 280 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.197 280 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.197 280 G C -0.690 174.171 174.900 -0.065 0.000 0.995 280 G CA -0.174 44.882 45.100 -0.074 0.000 0.754 280 G HN 0.624 nan 8.290 nan 0.000 0.505 281 E N 0.407 120.561 120.200 -0.078 0.000 2.343 281 E HA 0.694 5.043 4.350 -0.000 0.000 0.270 281 E C -1.139 175.425 176.600 -0.060 0.000 0.895 281 E CA -1.140 55.221 56.400 -0.066 0.000 0.767 281 E CB 1.955 31.610 29.700 -0.076 0.000 1.248 281 E HN 0.099 nan 8.360 nan 0.000 0.440 282 K N 2.061 122.432 120.400 -0.047 0.000 2.234 282 K HA 0.205 4.525 4.320 -0.000 0.000 0.282 282 K C -1.880 174.675 176.600 -0.074 0.000 1.039 282 K CA -1.514 54.750 56.287 -0.039 0.000 0.928 282 K CB 0.899 33.388 32.500 -0.018 0.000 1.039 282 K HN 0.323 nan 8.250 nan 0.000 0.470 283 P HA -0.192 nan 4.420 nan 0.000 0.205 283 P C 0.881 178.120 177.300 -0.102 0.000 1.193 283 P CA 1.597 64.583 63.100 -0.191 0.000 0.929 283 P CB 0.073 31.568 31.700 -0.343 0.000 0.772 284 Y N -2.598 117.669 120.300 -0.055 0.000 2.494 284 Y HA 0.414 4.964 4.550 -0.000 0.000 0.271 284 Y C 1.334 177.232 175.900 -0.005 0.000 1.113 284 Y CA 0.306 58.390 58.100 -0.027 0.000 1.240 284 Y CB -0.757 37.693 38.460 -0.017 0.000 1.268 284 Y HN 0.082 nan 8.280 nan 0.000 0.510 285 D N 0.000 120.409 120.400 0.015 0.000 6.856 285 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 285 D CA 0.000 54.017 54.000 0.028 0.000 0.868 285 D CB 0.000 40.836 40.800 0.059 0.000 0.688 285 D HN 0.000 nan 8.370 nan 0.000 0.683