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 2pv2_1_D DATA FIRST_RESID 172 DATA SEQUENCE TELNLSHILI PLPENPTSDQ VNEAESQARA IVDQARNGAD FGKLAIAHSA DATA SEQUENCE DQQALNGGQM GWGRIQELPG IFAQALSTAK KGDIVGPIRS GVGFHILKVN DATA SEQUENCE DLR 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 172 T HA 0.000 nan 4.350 nan 0.000 0.228 172 T C 0.000 174.747 174.700 0.079 0.000 1.109 172 T CA 0.000 62.129 62.100 0.049 0.000 1.349 172 T CB 0.000 68.898 68.868 0.050 0.000 0.612 173 E N 1.458 121.735 120.200 0.129 0.000 2.288 173 E HA 0.770 5.115 4.350 -0.008 0.000 0.268 173 E C -1.038 175.782 176.600 0.367 0.000 0.885 173 E CA -0.971 55.570 56.400 0.234 0.000 0.767 173 E CB 2.214 32.047 29.700 0.221 0.000 1.220 173 E HN 0.372 nan 8.360 nan 0.000 0.427 174 L N 1.669 123.077 121.223 0.307 0.000 2.401 174 L HA 0.494 4.829 4.340 -0.008 0.000 0.266 174 L C -0.565 176.177 176.870 -0.213 0.000 0.991 174 L CA -1.210 53.677 54.840 0.079 0.000 0.818 174 L CB 1.721 43.781 42.059 0.000 0.000 1.321 174 L HN 0.388 nan 8.230 nan 0.000 0.413 175 N N 3.268 121.533 118.700 -0.724 0.000 2.457 175 N HA 0.568 5.303 4.740 -0.008 0.000 0.250 175 N C -1.451 173.773 175.510 -0.477 0.000 0.982 175 N CA -0.196 52.273 53.050 -0.969 0.000 0.941 175 N CB 0.742 38.304 38.487 -1.541 0.000 1.120 175 N HN 0.557 nan 8.380 nan 0.000 0.505 176 L N 1.171 122.212 121.223 -0.304 0.000 2.319 176 L HA 0.560 4.895 4.340 -0.008 0.000 0.267 176 L C 0.245 177.032 176.870 -0.138 0.000 1.011 176 L CA -0.871 53.845 54.840 -0.206 0.000 0.818 176 L CB 1.930 43.907 42.059 -0.138 0.000 1.316 176 L HN 0.335 nan 8.230 nan 0.000 0.432 177 S N -0.427 115.196 115.700 -0.128 0.000 2.536 177 S HA 0.517 4.982 4.470 -0.008 0.000 0.298 177 S C -1.327 173.379 174.600 0.176 0.000 1.083 177 S CA -0.523 57.696 58.200 0.033 0.000 0.995 177 S CB 1.403 64.629 63.200 0.043 0.000 1.058 177 S HN 0.593 nan 8.310 nan 0.000 0.488 178 H N 2.221 121.407 119.070 0.194 0.000 2.806 178 H HA 0.596 5.148 4.556 -0.008 0.000 0.367 178 H C -1.745 173.700 175.328 0.195 0.000 1.136 178 H CA -0.663 55.492 56.048 0.178 0.000 1.178 178 H CB 0.977 30.782 29.762 0.072 0.000 1.718 178 H HN 0.504 nan 8.280 nan 0.000 0.540 179 I N 5.273 125.658 120.570 -0.308 0.000 2.498 179 I HA 0.157 4.322 4.170 -0.008 0.000 0.290 179 I C -1.013 174.778 176.117 -0.543 0.000 1.032 179 I CA -0.968 60.101 61.300 -0.384 0.000 1.073 179 I CB 2.211 40.051 38.000 -0.265 0.000 1.251 179 I HN 0.334 nan 8.210 nan 0.000 0.426 180 L N 8.142 129.101 121.223 -0.441 0.000 2.325 180 L HA 0.562 4.897 4.340 -0.008 0.000 0.281 180 L C -1.067 175.713 176.870 -0.151 0.000 1.004 180 L CA -0.224 54.435 54.840 -0.302 0.000 0.823 180 L CB 1.124 43.087 42.059 -0.161 0.000 1.236 180 L HN 0.320 nan 8.230 nan 0.000 0.415 181 I N 7.877 128.385 120.570 -0.103 0.000 2.307 181 I HA 0.354 4.520 4.170 -0.008 0.000 0.287 181 I C -2.102 174.015 176.117 -0.001 0.000 1.054 181 I CA -2.265 59.026 61.300 -0.016 0.000 1.218 181 I CB 0.771 38.791 38.000 0.033 0.000 1.398 181 I HN 0.488 nan 8.210 nan 0.000 0.475 182 P HA 0.290 nan 4.420 nan 0.000 0.272 182 P C -0.895 176.418 177.300 0.021 0.000 1.223 182 P CA -0.237 62.860 63.100 -0.006 0.000 0.784 182 P CB 1.629 33.328 31.700 -0.000 0.000 0.923 183 L N 3.247 124.472 121.223 0.004 0.000 2.408 183 L HA 0.466 4.801 4.340 -0.008 0.000 0.268 183 L C -1.928 174.945 176.870 0.004 0.000 0.986 183 L CA -2.346 52.501 54.840 0.012 0.000 0.820 183 L CB 2.487 44.541 42.059 -0.009 0.000 1.303 183 L HN 0.302 nan 8.230 nan 0.000 0.411 184 P HA 0.048 nan 4.420 nan 0.000 0.274 184 P C 0.326 177.628 177.300 0.003 0.000 1.260 184 P CA -0.285 62.820 63.100 0.008 0.000 0.793 184 P CB 1.082 32.789 31.700 0.010 0.000 1.048 185 E N 0.225 120.427 120.200 0.004 0.000 2.048 185 E HA -0.231 4.114 4.350 -0.008 0.000 0.202 185 E C 0.618 177.218 176.600 -0.001 0.000 1.021 185 E CA 1.190 57.590 56.400 0.001 0.000 0.825 185 E CB -0.067 29.634 29.700 0.002 0.000 0.756 185 E HN 0.327 nan 8.360 nan 0.000 0.454 186 N N 0.885 119.586 118.700 0.002 0.000 2.976 186 N HA 0.189 4.924 4.740 -0.008 0.000 0.255 186 N C -2.625 172.890 175.510 0.007 0.000 1.312 186 N CA -1.338 51.714 53.050 0.003 0.000 0.897 186 N CB 1.146 39.635 38.487 0.003 0.000 1.184 186 N HN 0.133 nan 8.380 nan 0.000 0.497 187 P HA 0.113 nan 4.420 nan 0.000 0.274 187 P C 0.078 177.391 177.300 0.022 0.000 1.231 187 P CA -0.109 63.002 63.100 0.018 0.000 0.790 187 P CB 0.852 32.565 31.700 0.022 0.000 0.951 188 T N -1.935 112.634 114.554 0.025 0.000 2.849 188 T HA 0.141 4.487 4.350 -0.008 0.000 0.284 188 T C 1.578 176.299 174.700 0.035 0.000 1.004 188 T CA -0.004 62.111 62.100 0.025 0.000 1.021 188 T CB 0.136 69.017 68.868 0.021 0.000 1.013 188 T HN 0.450 nan 8.240 nan 0.000 0.527 189 S N 0.547 116.266 115.700 0.032 0.000 2.382 189 S HA -0.173 4.292 4.470 -0.008 0.000 0.228 189 S C 1.326 175.951 174.600 0.041 0.000 1.027 189 S CA 1.239 59.463 58.200 0.040 0.000 0.991 189 S CB -0.729 62.490 63.200 0.031 0.000 0.823 189 S HN 0.757 nan 8.310 nan 0.000 0.469 190 D N 1.753 122.172 120.400 0.030 0.000 2.117 190 D HA -0.066 4.569 4.640 -0.008 0.000 0.197 190 D C 2.320 178.641 176.300 0.034 0.000 0.987 190 D CA 1.255 55.271 54.000 0.026 0.000 0.829 190 D CB -0.458 40.353 40.800 0.018 0.000 0.961 190 D HN 0.606 nan 8.370 nan 0.000 0.460 191 Q N 0.118 119.943 119.800 0.041 0.000 2.079 191 Q HA -0.081 4.255 4.340 -0.008 0.000 0.200 191 Q C 2.382 178.436 176.000 0.090 0.000 0.974 191 Q CA 0.781 56.616 55.803 0.052 0.000 0.840 191 Q CB 0.056 28.821 28.738 0.046 0.000 0.898 191 Q HN 0.142 nan 8.270 nan 0.000 0.430 192 V N 1.791 121.772 119.914 0.110 0.000 2.295 192 V HA -0.270 3.846 4.120 -0.008 0.000 0.246 192 V C 1.737 177.937 176.094 0.177 0.000 1.049 192 V CA 1.842 64.265 62.300 0.206 0.000 1.024 192 V CB -0.584 31.345 31.823 0.177 0.000 0.648 192 V HN 0.391 nan 8.190 nan 0.000 0.447 193 N N 0.080 118.828 118.700 0.081 0.000 2.120 193 N HA -0.183 4.552 4.740 -0.008 0.000 0.188 193 N C 1.891 177.382 175.510 -0.030 0.000 1.024 193 N CA 1.556 54.614 53.050 0.014 0.000 0.852 193 N CB -0.365 38.128 38.487 0.010 0.000 1.003 193 N HN 0.581 nan 8.380 nan 0.000 0.424 194 E N 1.075 121.274 120.200 -0.003 0.000 2.047 194 E HA 0.007 4.352 4.350 -0.008 0.000 0.191 194 E C 1.765 178.341 176.600 -0.039 0.000 0.987 194 E CA 1.367 57.756 56.400 -0.019 0.000 0.799 194 E CB -0.428 29.275 29.700 0.004 0.000 0.752 194 E HN 0.284 nan 8.360 nan 0.000 0.449 195 A N 0.731 123.558 122.820 0.011 0.000 1.902 195 A HA -0.217 4.099 4.320 -0.008 0.000 0.217 195 A C 2.248 179.694 177.584 -0.230 0.000 1.181 195 A CA 1.803 53.859 52.037 0.032 0.000 0.623 195 A CB -0.739 18.424 19.000 0.271 0.000 0.818 195 A HN 0.464 nan 8.150 nan 0.000 0.443 196 E N -0.109 119.784 120.200 -0.513 0.000 2.077 196 E HA -0.146 4.199 4.350 -0.008 0.000 0.193 196 E C 2.106 178.423 176.600 -0.473 0.000 0.989 196 E CA 1.380 57.180 56.400 -1.001 0.000 0.800 196 E CB -0.094 29.106 29.700 -0.833 0.000 0.746 196 E HN 0.546 nan 8.360 nan 0.000 0.452 197 S N 0.603 116.144 115.700 -0.266 0.000 2.382 197 S HA -0.142 4.324 4.470 -0.008 0.000 0.228 197 S C 1.872 176.378 174.600 -0.157 0.000 1.027 197 S CA 0.861 58.958 58.200 -0.172 0.000 0.991 197 S CB -0.141 62.995 63.200 -0.108 0.000 0.823 197 S HN 0.292 nan 8.310 nan 0.000 0.469 198 Q N 1.078 120.789 119.800 -0.147 0.000 2.084 198 Q HA 0.017 4.352 4.340 -0.008 0.000 0.202 198 Q C 2.526 178.423 176.000 -0.171 0.000 0.978 198 Q CA 1.484 57.210 55.803 -0.128 0.000 0.844 198 Q CB -0.710 27.982 28.738 -0.077 0.000 0.898 198 Q HN 0.580 nan 8.270 nan 0.000 0.426 199 A N 1.004 123.708 122.820 -0.192 0.000 1.933 199 A HA -0.190 4.125 4.320 -0.008 0.000 0.218 199 A C 2.188 179.677 177.584 -0.158 0.000 1.175 199 A CA 1.519 53.452 52.037 -0.172 0.000 0.628 199 A CB -0.474 18.420 19.000 -0.177 0.000 0.814 199 A HN 0.248 nan 8.150 nan 0.000 0.444 200 R N -0.517 119.877 120.500 -0.177 0.000 2.075 200 R HA -0.075 4.260 4.340 -0.008 0.000 0.232 200 R C 2.331 178.566 176.300 -0.109 0.000 1.126 200 R CA 1.322 57.344 56.100 -0.129 0.000 0.963 200 R CB -0.360 29.859 30.300 -0.135 0.000 0.858 200 R HN 0.455 nan 8.270 nan 0.000 0.435 201 A N 0.880 123.624 122.820 -0.126 0.000 1.902 201 A HA -0.137 4.178 4.320 -0.008 0.000 0.217 201 A C 2.110 179.608 177.584 -0.143 0.000 1.181 201 A CA 1.329 53.295 52.037 -0.119 0.000 0.623 201 A CB -0.472 18.456 19.000 -0.120 0.000 0.818 201 A HN 0.337 nan 8.150 nan 0.000 0.443 202 I N -0.499 119.951 120.570 -0.200 0.000 2.226 202 I HA -0.208 3.957 4.170 -0.008 0.000 0.245 202 I C 2.325 178.364 176.117 -0.129 0.000 1.100 202 I CA 1.044 62.198 61.300 -0.242 0.000 1.374 202 I CB -0.325 37.475 38.000 -0.333 0.000 1.057 202 I HN 0.149 nan 8.210 nan 0.000 0.413 203 V N 0.785 120.652 119.914 -0.077 0.000 2.295 203 V HA -0.293 3.822 4.120 -0.008 0.000 0.246 203 V C 2.103 178.191 176.094 -0.011 0.000 1.049 203 V CA 1.979 64.274 62.300 -0.009 0.000 1.024 203 V CB -0.670 31.150 31.823 -0.004 0.000 0.648 203 V HN 0.414 nan 8.190 nan 0.000 0.447 204 D N -0.335 120.044 120.400 -0.036 0.000 2.123 204 D HA -0.195 4.440 4.640 -0.008 0.000 0.196 204 D C 2.328 178.614 176.300 -0.024 0.000 0.992 204 D CA 1.347 55.330 54.000 -0.029 0.000 0.833 204 D CB -0.207 40.570 40.800 -0.039 0.000 0.954 204 D HN 0.552 nan 8.370 nan 0.000 0.455 205 Q N 0.407 120.182 119.800 -0.042 0.000 2.079 205 Q HA -0.055 4.280 4.340 -0.008 0.000 0.200 205 Q C 2.300 178.296 176.000 -0.007 0.000 0.974 205 Q CA 1.245 57.027 55.803 -0.035 0.000 0.840 205 Q CB -0.136 28.563 28.738 -0.064 0.000 0.898 205 Q HN 0.205 nan 8.270 nan 0.000 0.430 206 A N 1.498 124.324 122.820 0.011 0.000 1.933 206 A HA -0.188 4.127 4.320 -0.008 0.000 0.218 206 A C 1.987 179.613 177.584 0.070 0.000 1.175 206 A CA 1.291 53.380 52.037 0.086 0.000 0.628 206 A CB -0.378 18.749 19.000 0.211 0.000 0.814 206 A HN 0.203 nan 8.150 nan 0.000 0.444 207 R N -0.753 119.772 120.500 0.040 0.000 2.280 207 R HA 0.001 4.336 4.340 -0.008 0.000 0.207 207 R C 0.134 176.442 176.300 0.013 0.000 1.043 207 R CA 0.990 57.104 56.100 0.022 0.000 1.006 207 R CB -0.150 30.157 30.300 0.012 0.000 0.885 207 R HN 0.468 nan 8.270 nan 0.000 0.467 208 N N -0.749 117.957 118.700 0.010 0.000 2.380 208 N HA 0.147 4.882 4.740 -0.008 0.000 0.255 208 N C 0.246 175.761 175.510 0.008 0.000 1.158 208 N CA 0.475 53.528 53.050 0.005 0.000 0.878 208 N CB 1.591 40.077 38.487 -0.002 0.000 1.138 208 N HN 0.266 nan 8.380 nan 0.000 0.509 209 G N -0.609 108.201 108.800 0.016 0.000 2.232 209 G HA2 -0.247 3.708 3.960 -0.008 0.000 0.226 209 G HA3 -0.247 3.708 3.960 -0.008 0.000 0.226 209 G C 0.400 175.314 174.900 0.023 0.000 0.996 209 G CA -0.153 44.958 45.100 0.018 0.000 0.626 209 G HN 0.579 nan 8.290 nan 0.000 0.509 210 A N 0.791 123.624 122.820 0.022 0.000 2.540 210 A HA 0.427 4.742 4.320 -0.008 0.000 0.239 210 A C 0.524 178.134 177.584 0.043 0.000 1.061 210 A CA 0.735 52.784 52.037 0.019 0.000 0.758 210 A CB 0.196 19.196 19.000 -0.000 0.000 0.991 210 A HN 0.466 nan 8.150 nan 0.000 0.502 211 D N 2.056 122.478 120.400 0.036 0.000 2.412 211 D HA -0.022 4.613 4.640 -0.008 0.000 0.257 211 D C 0.744 177.089 176.300 0.074 0.000 1.217 211 D CA 0.112 54.148 54.000 0.060 0.000 0.897 211 D CB 0.120 40.943 40.800 0.037 0.000 1.132 211 D HN 0.483 nan 8.370 nan 0.000 0.493 212 F N 3.760 123.700 119.950 -0.016 0.000 2.126 212 F HA -0.079 4.442 4.527 -0.009 0.000 0.299 212 F C 2.228 178.020 175.800 -0.013 0.000 1.096 212 F CA 2.060 60.047 58.000 -0.021 0.000 1.255 212 F CB -0.179 38.803 39.000 -0.030 0.000 0.997 212 F HN 0.527 nan 8.300 nan 0.000 0.479 213 G N 0.145 109.036 108.800 0.152 0.000 2.442 213 G HA2 -0.239 3.716 3.960 -0.008 0.000 0.219 213 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.219 213 G C 1.788 176.674 174.900 -0.023 0.000 1.141 213 G CA 0.681 45.821 45.100 0.067 0.000 0.763 213 G HN 0.166 nan 8.290 nan 0.000 0.554 214 K N 0.333 120.721 120.400 -0.020 0.000 2.057 214 K HA 0.083 4.398 4.320 -0.008 0.000 0.207 214 K C 2.528 179.097 176.600 -0.051 0.000 1.049 214 K CA 0.511 56.781 56.287 -0.029 0.000 0.931 214 K CB -0.656 31.837 32.500 -0.012 0.000 0.714 214 K HN 0.359 nan 8.250 nan 0.000 0.440 215 L N 0.527 121.688 121.223 -0.102 0.000 2.083 215 L HA -0.162 4.173 4.340 -0.008 0.000 0.209 215 L C 2.545 179.353 176.870 -0.103 0.000 1.083 215 L CA 1.192 55.977 54.840 -0.092 0.000 0.752 215 L CB -0.602 41.278 42.059 -0.298 0.000 0.899 215 L HN 0.102 nan 8.230 nan 0.000 0.433 216 A N 0.358 123.032 122.820 -0.243 0.000 1.898 216 A HA -0.149 4.166 4.320 -0.008 0.000 0.216 216 A C 2.209 179.740 177.584 -0.087 0.000 1.181 216 A CA 1.320 53.244 52.037 -0.189 0.000 0.620 216 A CB -0.590 18.313 19.000 -0.162 0.000 0.819 216 A HN 0.328 nan 8.150 nan 0.000 0.442 217 I N -0.270 120.258 120.570 -0.069 0.000 2.208 217 I HA -0.296 3.869 4.170 -0.008 0.000 0.245 217 I C 2.855 178.919 176.117 -0.089 0.000 1.097 217 I CA 1.230 62.495 61.300 -0.058 0.000 1.363 217 I CB -0.259 37.715 38.000 -0.045 0.000 1.051 217 I HN 0.375 nan 8.210 nan 0.000 0.413 218 A N -0.372 122.379 122.820 -0.115 0.000 1.975 218 A HA -0.128 4.187 4.320 -0.008 0.000 0.215 218 A C 1.772 179.091 177.584 -0.442 0.000 1.170 218 A CA 1.363 53.239 52.037 -0.269 0.000 0.656 218 A CB -0.541 18.270 19.000 -0.316 0.000 0.821 218 A HN 0.496 nan 8.150 nan 0.000 0.449 219 H N -1.982 117.021 119.070 -0.111 0.000 3.205 219 H HA 0.279 4.830 4.556 -0.008 0.000 0.252 219 H C 0.779 176.040 175.328 -0.111 0.000 1.015 219 H CA 0.369 56.352 56.048 -0.109 0.000 1.192 219 H CB 0.278 29.963 29.762 -0.128 0.000 1.474 219 H HN 0.330 nan 8.280 nan 0.000 0.484 220 S N 0.468 116.155 115.700 -0.021 0.000 2.564 220 S HA 0.395 4.860 4.470 -0.008 0.000 0.278 220 S C 1.267 175.841 174.600 -0.044 0.000 1.333 220 S CA 0.112 58.273 58.200 -0.065 0.000 1.048 220 S CB 0.776 63.912 63.200 -0.106 0.000 0.900 220 S HN 0.464 nan 8.310 nan 0.000 0.505 221 A N 3.242 126.038 122.820 -0.040 0.000 2.267 221 A HA 0.215 4.531 4.320 -0.008 0.000 0.213 221 A C 0.592 178.182 177.584 0.010 0.000 1.192 221 A CA -0.049 51.980 52.037 -0.014 0.000 0.851 221 A CB -0.230 18.765 19.000 -0.009 0.000 0.881 221 A HN 0.882 nan 8.150 nan 0.000 0.494 222 D N -0.754 119.657 120.400 0.020 0.000 2.383 222 D HA 0.109 4.745 4.640 -0.008 0.000 0.248 222 D C 0.646 176.986 176.300 0.067 0.000 1.170 222 D CA -0.294 53.753 54.000 0.079 0.000 0.977 222 D CB 0.412 41.320 40.800 0.179 0.000 1.120 222 D HN 0.177 nan 8.370 nan 0.000 0.481 223 Q N -0.729 119.120 119.800 0.081 0.000 2.297 223 Q HA -0.189 4.146 4.340 -0.008 0.000 0.208 223 Q C 1.166 177.201 176.000 0.059 0.000 0.981 223 Q CA 1.390 57.230 55.803 0.062 0.000 0.876 223 Q CB -0.071 28.704 28.738 0.062 0.000 0.921 223 Q HN 0.448 nan 8.270 nan 0.000 0.446 224 Q N -0.841 119.006 119.800 0.079 0.000 2.360 224 Q HA 0.191 4.526 4.340 -0.008 0.000 0.202 224 Q C 1.572 177.602 176.000 0.050 0.000 0.915 224 Q CA 0.532 56.378 55.803 0.072 0.000 0.943 224 Q CB 0.140 28.939 28.738 0.103 0.000 1.064 224 Q HN 0.367 nan 8.270 nan 0.000 0.511 225 A N 0.789 123.628 122.820 0.032 0.000 1.884 225 A HA -0.231 4.084 4.320 -0.008 0.000 0.219 225 A C 1.807 179.390 177.584 -0.001 0.000 1.197 225 A CA 1.518 53.557 52.037 0.003 0.000 0.637 225 A CB -0.800 18.192 19.000 -0.013 0.000 0.827 225 A HN 0.432 nan 8.150 nan 0.000 0.450 226 L N -0.474 120.751 121.223 0.004 0.000 2.265 226 L HA -0.131 4.205 4.340 -0.008 0.000 0.215 226 L C 0.702 177.577 176.870 0.009 0.000 1.117 226 L CA 0.755 55.596 54.840 0.001 0.000 0.782 226 L CB -0.459 41.602 42.059 0.003 0.000 0.914 226 L HN 0.376 nan 8.230 nan 0.000 0.441 227 N N 0.326 119.037 118.700 0.020 0.000 2.451 227 N HA 0.143 4.878 4.740 -0.008 0.000 0.264 227 N C 1.073 176.605 175.510 0.036 0.000 1.167 227 N CA 0.720 53.786 53.050 0.026 0.000 0.898 227 N CB 0.830 39.336 38.487 0.031 0.000 1.176 227 N HN 0.282 nan 8.380 nan 0.000 0.507 228 G N 0.417 109.235 108.800 0.030 0.000 2.168 228 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.257 228 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.257 228 G C 0.935 175.889 174.900 0.089 0.000 0.997 228 G CA 0.650 45.778 45.100 0.047 0.000 0.708 228 G HN 0.754 nan 8.290 nan 0.000 0.520 229 G N -1.482 107.363 108.800 0.075 0.000 2.153 229 G HA2 -0.285 3.670 3.960 -0.008 0.000 0.252 229 G HA3 -0.285 3.670 3.960 -0.008 0.000 0.252 229 G C 0.320 175.305 174.900 0.141 0.000 0.994 229 G CA 0.938 46.111 45.100 0.121 0.000 0.698 229 G HN 1.237 nan 8.290 nan 0.000 0.521 230 Q N -0.527 119.327 119.800 0.090 0.000 2.255 230 Q HA 0.381 4.717 4.340 -0.008 0.000 0.280 230 Q C 1.375 177.401 176.000 0.044 0.000 1.068 230 Q CA 0.154 55.986 55.803 0.048 0.000 0.911 230 Q CB 0.413 29.164 28.738 0.021 0.000 1.157 230 Q HN 0.320 nan 8.270 nan 0.000 0.380 231 M N 1.261 120.871 119.600 0.018 0.000 2.414 231 M HA 0.165 4.640 4.480 -0.008 0.000 0.251 231 M C 0.873 177.169 176.300 -0.008 0.000 1.116 231 M CA 0.558 55.869 55.300 0.018 0.000 1.056 231 M CB -0.420 32.187 32.600 0.013 0.000 1.388 231 M HN 0.870 nan 8.290 nan 0.000 0.487 232 G N 0.579 109.341 108.800 -0.062 0.000 2.693 232 G HA2 -0.242 3.714 3.960 -0.008 0.000 0.226 232 G HA3 -0.242 3.714 3.960 -0.008 0.000 0.226 232 G C -1.224 173.602 174.900 -0.123 0.000 1.354 232 G CA -0.679 44.377 45.100 -0.074 0.000 0.873 232 G HN 0.453 nan 8.290 nan 0.000 0.562 233 W N 0.427 121.733 121.300 0.010 0.000 2.261 233 W HA 0.555 5.210 4.660 -0.009 0.000 0.323 233 W C 0.822 177.344 176.519 0.006 0.000 1.243 233 W CA 0.889 58.237 57.345 0.005 0.000 1.210 233 W CB 1.666 31.128 29.460 0.004 0.000 1.149 233 W HN 1.070 nan 8.180 nan 0.000 0.562 234 G N 2.038 111.020 108.800 0.303 0.000 2.698 234 G HA2 0.565 4.520 3.960 -0.008 0.000 0.293 234 G HA3 0.565 4.520 3.960 -0.008 0.000 0.293 234 G C -1.658 173.339 174.900 0.162 0.000 1.437 234 G CA -1.326 43.880 45.100 0.175 0.000 0.852 234 G HN 0.386 nan 8.290 nan 0.000 0.499 235 R N 0.609 121.172 120.500 0.104 0.000 2.390 235 R HA 0.327 4.662 4.340 -0.008 0.000 0.291 235 R C 1.351 177.689 176.300 0.063 0.000 1.070 235 R CA -0.574 55.573 56.100 0.078 0.000 1.014 235 R CB 1.507 31.835 30.300 0.048 0.000 1.007 235 R HN 0.492 nan 8.270 nan 0.000 0.466 236 I N 2.051 122.657 120.570 0.061 0.000 2.335 236 I HA -0.313 3.852 4.170 -0.008 0.000 0.251 236 I C 1.392 177.528 176.117 0.032 0.000 1.129 236 I CA 1.382 62.711 61.300 0.049 0.000 1.402 236 I CB -0.085 37.942 38.000 0.045 0.000 1.069 236 I HN 0.587 nan 8.210 nan 0.000 0.424 237 Q N 0.518 120.332 119.800 0.023 0.000 2.436 237 Q HA -0.108 4.227 4.340 -0.008 0.000 0.209 237 Q C 1.472 177.473 176.000 0.003 0.000 0.965 237 Q CA 0.822 56.631 55.803 0.010 0.000 0.910 237 Q CB -0.143 28.599 28.738 0.007 0.000 0.980 237 Q HN 0.520 nan 8.270 nan 0.000 0.491 238 E N -0.684 119.522 120.200 0.011 0.000 2.476 238 E HA 0.137 4.483 4.350 -0.008 0.000 0.199 238 E C -0.250 176.347 176.600 -0.005 0.000 1.021 238 E CA -0.188 56.213 56.400 0.003 0.000 0.907 238 E CB 0.470 30.179 29.700 0.014 0.000 0.974 238 E HN 0.258 nan 8.360 nan 0.000 0.489 239 L N 1.915 123.142 121.223 0.006 0.000 2.453 239 L HA 0.235 4.571 4.340 -0.008 0.000 0.261 239 L C -2.044 174.783 176.870 -0.072 0.000 1.179 239 L CA -2.083 52.761 54.840 0.007 0.000 0.813 239 L CB -0.158 41.944 42.059 0.071 0.000 1.110 239 L HN -0.228 nan 8.230 nan 0.000 0.466 240 P HA -0.025 nan 4.420 nan 0.000 0.265 240 P C 0.692 177.816 177.300 -0.293 0.000 1.193 240 P CA 0.214 63.080 63.100 -0.390 0.000 0.765 240 P CB 0.777 31.919 31.700 -0.930 0.000 0.823 241 G N 3.481 112.156 108.800 -0.208 0.000 2.469 241 G HA2 -0.291 3.664 3.960 -0.008 0.000 0.219 241 G HA3 -0.291 3.664 3.960 -0.008 0.000 0.219 241 G C 1.222 176.062 174.900 -0.100 0.000 1.150 241 G CA 0.959 45.988 45.100 -0.119 0.000 0.763 241 G HN 0.688 nan 8.290 nan 0.000 0.561 242 I N -3.147 117.313 120.570 -0.184 0.000 2.567 242 I HA -0.014 4.151 4.170 -0.008 0.000 0.257 242 I C 2.134 178.335 176.117 0.139 0.000 1.184 242 I CA 1.011 62.268 61.300 -0.072 0.000 1.451 242 I CB -0.417 37.508 38.000 -0.124 0.000 1.089 242 I HN -0.042 nan 8.210 nan 0.000 0.441 243 F N 2.080 121.994 119.950 -0.060 0.000 2.220 243 F HA 0.290 4.816 4.527 -0.002 0.000 0.290 243 F C 2.882 178.663 175.800 -0.031 0.000 1.080 243 F CA 0.310 58.279 58.000 -0.051 0.000 1.318 243 F CB -1.400 37.546 39.000 -0.089 0.000 1.063 243 F HN 0.071 nan 8.300 nan 0.000 0.498 244 A N 0.077 122.990 122.820 0.155 0.000 1.908 244 A HA -0.241 4.074 4.320 -0.008 0.000 0.218 244 A C 2.157 179.779 177.584 0.064 0.000 1.181 244 A CA 1.781 53.867 52.037 0.081 0.000 0.627 244 A CB -0.920 18.103 19.000 0.039 0.000 0.818 244 A HN 0.466 nan 8.150 nan 0.000 0.445 245 Q N -0.803 119.033 119.800 0.059 0.000 2.084 245 Q HA -0.087 4.249 4.340 -0.008 0.000 0.202 245 Q C 2.389 178.424 176.000 0.058 0.000 0.978 245 Q CA 1.386 57.217 55.803 0.047 0.000 0.844 245 Q CB -0.378 28.382 28.738 0.037 0.000 0.898 245 Q HN 0.686 nan 8.270 nan 0.000 0.426 246 A N 0.550 123.421 122.820 0.086 0.000 2.015 246 A HA -0.076 4.239 4.320 -0.008 0.000 0.219 246 A C 1.759 179.370 177.584 0.046 0.000 1.163 246 A CA 0.924 53.006 52.037 0.075 0.000 0.646 246 A CB -0.237 18.826 19.000 0.105 0.000 0.806 246 A HN 0.280 nan 8.150 nan 0.000 0.448 247 L N 0.468 121.719 121.223 0.047 0.000 2.628 247 L HA 0.018 4.354 4.340 -0.008 0.000 0.229 247 L C 2.275 179.159 176.870 0.023 0.000 1.137 247 L CA 0.586 55.440 54.840 0.024 0.000 0.909 247 L CB -0.005 42.067 42.059 0.022 0.000 1.137 247 L HN 0.489 nan 8.230 nan 0.000 0.470 248 S N -1.480 114.237 115.700 0.027 0.000 2.440 248 S HA -0.161 4.305 4.470 -0.008 0.000 0.240 248 S C 1.295 175.905 174.600 0.017 0.000 1.014 248 S CA 1.703 59.917 58.200 0.022 0.000 0.980 248 S CB -0.345 62.868 63.200 0.022 0.000 0.775 248 S HN 0.411 nan 8.310 nan 0.000 0.499 249 T N 0.782 115.344 114.554 0.013 0.000 3.399 249 T HA 0.600 4.945 4.350 -0.008 0.000 0.305 249 T C 0.187 174.889 174.700 0.004 0.000 0.983 249 T CA 0.016 62.122 62.100 0.009 0.000 0.967 249 T CB 0.565 69.439 68.868 0.009 0.000 1.186 249 T HN 0.591 nan 8.240 nan 0.000 0.504 250 A N 1.854 124.674 122.820 0.000 0.000 2.407 250 A HA 0.609 4.924 4.320 -0.008 0.000 0.248 250 A C 0.279 177.856 177.584 -0.012 0.000 1.082 250 A CA 0.004 52.035 52.037 -0.011 0.000 0.785 250 A CB 0.512 19.499 19.000 -0.022 0.000 1.020 250 A HN 0.358 nan 8.150 nan 0.000 0.489 251 K N 0.520 120.909 120.400 -0.019 0.000 2.238 251 K HA 0.344 4.659 4.320 -0.008 0.000 0.239 251 K C -0.346 176.235 176.600 -0.032 0.000 0.987 251 K CA -0.908 55.369 56.287 -0.017 0.000 0.857 251 K CB 1.610 34.102 32.500 -0.012 0.000 1.154 251 K HN 0.700 nan 8.250 nan 0.000 0.439 252 K N 0.316 120.701 120.400 -0.026 0.000 2.472 252 K HA -0.052 4.263 4.320 -0.008 0.000 0.280 252 K C 0.639 177.207 176.600 -0.052 0.000 1.028 252 K CA 1.468 57.731 56.287 -0.041 0.000 1.045 252 K CB -0.101 32.387 32.500 -0.020 0.000 0.902 252 K HN 0.786 nan 8.250 nan 0.000 0.478 253 G N 3.054 111.805 108.800 -0.083 0.000 2.234 253 G HA2 -0.215 3.741 3.960 -0.008 0.000 0.235 253 G HA3 -0.215 3.741 3.960 -0.008 0.000 0.235 253 G C -0.339 174.503 174.900 -0.097 0.000 0.997 253 G CA 0.079 45.128 45.100 -0.086 0.000 0.623 253 G HN 0.706 nan 8.290 nan 0.000 0.514 254 D N 0.962 121.308 120.400 -0.090 0.000 2.399 254 D HA 0.448 5.083 4.640 -0.008 0.000 0.241 254 D C 0.794 177.019 176.300 -0.124 0.000 1.133 254 D CA 0.234 54.185 54.000 -0.082 0.000 0.890 254 D CB 0.730 41.494 40.800 -0.059 0.000 1.201 254 D HN 0.171 nan 8.370 nan 0.000 0.432 255 I N 1.922 122.439 120.570 -0.087 0.000 2.378 255 I HA 0.271 4.437 4.170 -0.008 0.000 0.291 255 I C -0.063 176.030 176.117 -0.040 0.000 0.992 255 I CA -0.707 60.543 61.300 -0.084 0.000 1.154 255 I CB 1.301 39.298 38.000 -0.004 0.000 1.315 255 I HN -0.024 nan 8.210 nan 0.000 0.448 256 V N 4.639 124.528 119.914 -0.041 0.000 2.604 256 V HA 0.986 5.102 4.120 -0.008 0.000 0.305 256 V C 0.363 176.469 176.094 0.020 0.000 1.043 256 V CA -0.206 62.087 62.300 -0.012 0.000 0.888 256 V CB 1.593 33.400 31.823 -0.027 0.000 0.995 256 V HN 1.105 nan 8.190 nan 0.000 0.429 257 G N 5.344 114.171 108.800 0.045 0.000 2.343 257 G HA2 0.136 4.092 3.960 -0.008 0.000 0.465 257 G HA3 0.136 4.092 3.960 -0.008 0.000 0.465 257 G C -3.416 171.524 174.900 0.066 0.000 1.282 257 G CA -0.940 44.209 45.100 0.082 0.000 0.996 257 G HN 0.608 nan 8.290 nan 0.000 0.521 258 P HA 0.593 nan 4.420 nan 0.000 0.271 258 P C -0.323 177.143 177.300 0.277 0.000 1.218 258 P CA -0.180 63.019 63.100 0.165 0.000 0.780 258 P CB 0.657 32.400 31.700 0.073 0.000 0.901 259 I N 2.057 122.846 120.570 0.363 0.000 2.436 259 I HA 0.396 4.561 4.170 -0.008 0.000 0.289 259 I C 0.387 176.753 176.117 0.415 0.000 1.010 259 I CA -1.102 60.419 61.300 0.368 0.000 1.098 259 I CB 1.894 40.110 38.000 0.360 0.000 1.266 259 I HN 0.190 nan 8.210 nan 0.000 0.434 260 R N 4.903 125.539 120.500 0.226 0.000 2.357 260 R HA 0.579 4.914 4.340 -0.008 0.000 0.296 260 R C -0.407 175.898 176.300 0.008 0.000 1.052 260 R CA -0.036 55.988 56.100 -0.126 0.000 0.988 260 R CB 1.063 31.225 30.300 -0.230 0.000 1.025 260 R HN 0.802 nan 8.270 nan 0.000 0.469 261 S N 1.323 117.018 115.700 -0.009 0.000 2.720 261 S HA 0.474 4.939 4.470 -0.008 0.000 0.287 261 S C 0.769 175.354 174.600 -0.025 0.000 1.168 261 S CA -0.497 57.728 58.200 0.041 0.000 0.832 261 S CB 1.235 64.553 63.200 0.196 0.000 1.166 261 S HN 0.609 nan 8.310 nan 0.000 0.493 262 G N -0.289 108.503 108.800 -0.013 0.000 2.625 262 G HA2 0.077 4.032 3.960 -0.008 0.000 0.214 262 G HA3 0.077 4.032 3.960 -0.008 0.000 0.214 262 G C 0.975 175.871 174.900 -0.007 0.000 1.132 262 G CA 0.895 45.980 45.100 -0.024 0.000 0.782 262 G HN 1.431 nan 8.290 nan 0.000 0.538 263 V N -3.827 116.110 119.914 0.038 0.000 3.528 263 V HA 0.696 4.812 4.120 -0.008 0.000 0.294 263 V C 0.881 176.956 176.094 -0.032 0.000 1.404 263 V CA 0.461 62.782 62.300 0.035 0.000 1.065 263 V CB -0.309 31.576 31.823 0.104 0.000 0.904 263 V HN 0.784 nan 8.190 nan 0.000 0.435 264 G N 0.130 108.861 108.800 -0.114 0.000 2.291 264 G HA2 0.210 4.166 3.960 -0.008 0.000 0.249 264 G HA3 0.210 4.166 3.960 -0.008 0.000 0.249 264 G C -1.496 173.158 174.900 -0.411 0.000 1.340 264 G CA -0.589 44.378 45.100 -0.222 0.000 1.017 264 G HN 0.148 nan 8.290 nan 0.000 0.470 265 F N 1.047 120.899 119.950 -0.164 0.000 2.469 265 F HA 0.728 5.253 4.527 -0.003 0.000 0.332 265 F C 0.373 176.034 175.800 -0.233 0.000 1.103 265 F CA -0.352 57.599 58.000 -0.082 0.000 0.979 265 F CB 2.157 41.141 39.000 -0.027 0.000 1.137 265 F HN 0.431 nan 8.300 nan 0.000 0.463 266 H N 2.879 122.116 119.070 0.277 0.000 2.524 266 H HA 0.687 5.238 4.556 -0.009 0.000 0.353 266 H C -0.778 174.598 175.328 0.080 0.000 1.136 266 H CA -0.668 55.480 56.048 0.166 0.000 1.193 266 H CB 1.688 31.561 29.762 0.185 0.000 1.558 266 H HN 0.399 nan 8.280 nan 0.000 0.515 267 I N 3.579 124.239 120.570 0.150 0.000 2.498 267 I HA 0.317 4.482 4.170 -0.008 0.000 0.290 267 I C -0.942 175.290 176.117 0.192 0.000 1.032 267 I CA -0.543 60.844 61.300 0.145 0.000 1.073 267 I CB 1.689 39.782 38.000 0.154 0.000 1.251 267 I HN 0.241 nan 8.210 nan 0.000 0.426 268 L N 5.707 126.963 121.223 0.055 0.000 2.354 268 L HA 0.599 4.934 4.340 -0.008 0.000 0.269 268 L C -0.541 176.156 176.870 -0.288 0.000 1.005 268 L CA -0.742 54.054 54.840 -0.074 0.000 0.819 268 L CB 2.327 44.277 42.059 -0.181 0.000 1.311 268 L HN 0.498 nan 8.230 nan 0.000 0.423 269 K N 1.515 121.577 120.400 -0.563 0.000 2.345 269 K HA 0.541 4.856 4.320 -0.008 0.000 0.255 269 K C -1.359 174.991 176.600 -0.416 0.000 0.934 269 K CA -0.631 55.234 56.287 -0.704 0.000 0.801 269 K CB 2.147 33.789 32.500 -1.430 0.000 1.137 269 K HN 0.349 nan 8.250 nan 0.000 0.424 270 V N 5.316 125.056 119.914 -0.290 0.000 2.356 270 V HA 0.049 4.165 4.120 -0.008 0.000 0.258 270 V C 0.638 176.601 176.094 -0.217 0.000 1.065 270 V CA -0.150 62.020 62.300 -0.217 0.000 0.935 270 V CB 0.346 32.084 31.823 -0.142 0.000 1.061 270 V HN 0.869 nan 8.190 nan 0.000 0.484 271 N N 2.896 121.444 118.700 -0.252 0.000 2.300 271 N HA -0.002 4.733 4.740 -0.008 0.000 0.179 271 N C 0.215 175.608 175.510 -0.194 0.000 1.016 271 N CA 0.634 53.551 53.050 -0.222 0.000 0.876 271 N CB 0.241 38.577 38.487 -0.252 0.000 0.979 271 N HN 0.719 nan 8.380 nan 0.000 0.432 272 D N -1.281 118.969 120.400 -0.250 0.000 2.694 272 D HA 0.420 5.056 4.640 -0.008 0.000 0.260 272 D C -1.897 174.347 176.300 -0.094 0.000 1.250 272 D CA -0.529 53.386 54.000 -0.142 0.000 0.763 272 D CB 1.075 41.800 40.800 -0.126 0.000 1.311 272 D HN -0.175 nan 8.370 nan 0.000 0.420 273 L N 0.742 122.057 121.223 0.153 0.000 2.465 273 L HA 0.766 5.102 4.340 -0.008 0.000 0.257 273 L C -0.226 176.837 176.870 0.320 0.000 0.988 273 L CA -0.915 54.072 54.840 0.246 0.000 0.827 273 L CB 2.496 44.620 42.059 0.108 0.000 1.397 273 L HN 0.613 nan 8.230 nan 0.000 0.410 274 R N 0.000 120.663 120.500 0.271 0.000 2.786 274 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 274 R CA 0.000 56.160 56.100 0.100 0.000 0.921 274 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535