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 3hd7_1_B DATA FIRST_RESID 189 DATA SEQUENCE KQALSEIETR HSEIIKLENS IRELHDMFMD MAMLVESQGE MIDRIEYNVE DATA SEQUENCE HAVDYVERAV SDTKKAVKYQ SKARRKKIMI IICCVILGII IASTIGGI 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 189 K HA 0.000 nan 4.320 nan 0.000 0.191 189 K C 0.000 176.602 176.600 0.003 0.000 0.988 189 K CA 0.000 56.288 56.287 0.002 0.000 0.838 189 K CB 0.000 32.501 32.500 0.002 0.000 1.064 190 Q N 2.266 122.067 119.800 0.003 0.000 2.062 190 Q HA 0.231 4.571 4.340 -0.000 0.000 0.196 190 Q C 2.066 178.069 176.000 0.005 0.000 0.967 190 Q CA 2.366 58.171 55.803 0.004 0.000 0.832 190 Q CB -0.210 28.529 28.738 0.003 0.000 0.899 190 Q HN 0.425 nan 8.270 nan 0.000 0.442 191 A N 0.631 123.453 122.820 0.003 0.000 2.019 191 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 191 A C 2.121 179.708 177.584 0.005 0.000 1.164 191 A CA 1.355 53.394 52.037 0.003 0.000 0.644 191 A CB -0.800 18.201 19.000 0.001 0.000 0.805 191 A HN 0.515 nan 8.150 nan 0.000 0.449 192 L N -1.031 120.195 121.223 0.005 0.000 2.109 192 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 192 L C 2.704 179.581 176.870 0.013 0.000 1.086 192 L CA 1.562 56.405 54.840 0.006 0.000 0.760 192 L CB -0.197 41.865 42.059 0.004 0.000 0.910 192 L HN 0.416 nan 8.230 nan 0.000 0.437 193 S N -0.210 115.497 115.700 0.011 0.000 2.423 193 S HA -0.209 4.261 4.470 -0.000 0.000 0.231 193 S C 1.690 176.300 174.600 0.016 0.000 1.014 193 S CA 1.425 59.633 58.200 0.014 0.000 0.965 193 S CB -0.210 62.996 63.200 0.010 0.000 0.785 193 S HN 0.732 nan 8.310 nan 0.000 0.495 194 E N -0.266 119.943 120.200 0.015 0.000 2.447 194 E HA 0.117 4.467 4.350 -0.000 0.000 0.195 194 E C 1.790 178.404 176.600 0.023 0.000 1.028 194 E CA 0.250 56.660 56.400 0.016 0.000 0.876 194 E CB -0.147 29.560 29.700 0.011 0.000 0.885 194 E HN 0.526 nan 8.360 nan 0.000 0.500 195 I N 1.408 121.993 120.570 0.026 0.000 2.429 195 I HA -0.121 4.049 4.170 -0.000 0.000 0.247 195 I C 2.554 178.713 176.117 0.069 0.000 1.099 195 I CA 0.741 62.062 61.300 0.036 0.000 1.422 195 I CB -0.026 37.985 38.000 0.018 0.000 1.112 195 I HN 0.151 nan 8.210 nan 0.000 0.430 196 E N 0.596 120.834 120.200 0.064 0.000 2.331 196 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 196 E C 1.723 178.366 176.600 0.072 0.000 1.008 196 E CA 1.454 57.910 56.400 0.094 0.000 0.843 196 E CB 0.174 29.912 29.700 0.064 0.000 0.761 196 E HN 0.415 nan 8.360 nan 0.000 0.507 197 T N -0.207 114.375 114.554 0.047 0.000 2.894 197 T HA 0.018 4.368 4.350 -0.000 0.000 0.258 197 T C 1.771 176.486 174.700 0.026 0.000 1.043 197 T CA 0.444 62.559 62.100 0.026 0.000 1.141 197 T CB -0.020 68.859 68.868 0.017 0.000 0.873 197 T HN 0.127 nan 8.240 nan 0.000 0.449 198 R N 0.187 120.714 120.500 0.044 0.000 2.061 198 R HA -0.096 4.244 4.340 -0.000 0.000 0.230 198 R C 2.478 178.817 176.300 0.066 0.000 1.140 198 R CA 1.678 57.805 56.100 0.045 0.000 0.940 198 R CB -0.571 29.758 30.300 0.049 0.000 0.839 198 R HN 0.426 nan 8.270 nan 0.000 0.429 199 H N 0.569 119.638 119.070 -0.002 0.000 2.357 199 H HA -0.139 4.417 4.556 -0.000 0.000 0.296 199 H C 2.124 177.451 175.328 -0.002 0.000 1.108 199 H CA 2.162 58.209 56.048 -0.002 0.000 1.273 199 H CB -0.401 29.360 29.762 -0.002 0.000 1.367 199 H HN 0.088 nan 8.280 nan 0.000 0.498 200 S N -0.605 114.998 115.700 -0.162 0.000 2.370 200 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 200 S C 2.057 176.570 174.600 -0.145 0.000 1.033 200 S CA 1.676 59.752 58.200 -0.206 0.000 1.011 200 S CB -0.214 62.936 63.200 -0.083 0.000 0.852 200 S HN 0.678 nan 8.310 nan 0.000 0.457 201 E N 0.007 120.162 120.200 -0.075 0.000 2.170 201 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 201 E C 2.053 178.627 176.600 -0.043 0.000 0.981 201 E CA 0.620 56.992 56.400 -0.047 0.000 0.830 201 E CB -0.147 29.540 29.700 -0.021 0.000 0.775 201 E HN 0.540 nan 8.360 nan 0.000 0.470 202 I N 1.197 121.746 120.570 -0.034 0.000 2.423 202 I HA -0.272 3.898 4.170 -0.000 0.000 0.254 202 I C 2.161 178.260 176.117 -0.030 0.000 1.151 202 I CA 1.049 62.342 61.300 -0.012 0.000 1.421 202 I CB -0.043 37.976 38.000 0.031 0.000 1.079 202 I HN 0.145 nan 8.210 nan 0.000 0.431 203 I N 0.172 120.692 120.570 -0.083 0.000 2.480 203 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 203 I C 2.267 178.349 176.117 -0.058 0.000 1.124 203 I CA 0.812 62.063 61.300 -0.082 0.000 1.444 203 I CB -0.226 37.681 38.000 -0.155 0.000 1.098 203 I HN 0.095 nan 8.210 nan 0.000 0.428 204 K N 0.553 120.916 120.400 -0.061 0.000 2.218 204 K HA -0.222 4.098 4.320 -0.000 0.000 0.205 204 K C 2.010 178.597 176.600 -0.021 0.000 1.046 204 K CA 1.283 57.547 56.287 -0.037 0.000 0.933 204 K CB -0.147 32.333 32.500 -0.035 0.000 0.728 204 K HN 0.161 nan 8.250 nan 0.000 0.454 205 L N 1.395 122.606 121.223 -0.020 0.000 2.044 205 L HA -0.129 4.211 4.340 -0.000 0.000 0.205 205 L C 2.358 179.224 176.870 -0.007 0.000 1.075 205 L CA 1.649 56.483 54.840 -0.009 0.000 0.747 205 L CB -0.296 41.759 42.059 -0.007 0.000 0.903 205 L HN 0.150 nan 8.230 nan 0.000 0.435 206 E N -0.586 119.607 120.200 -0.012 0.000 2.038 206 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 206 E C 1.802 178.398 176.600 -0.006 0.000 1.000 206 E CA 1.566 57.959 56.400 -0.011 0.000 0.803 206 E CB -0.087 29.605 29.700 -0.013 0.000 0.750 206 E HN 0.491 nan 8.360 nan 0.000 0.448 207 N N 0.146 118.842 118.700 -0.007 0.000 2.272 207 N HA -0.126 4.614 4.740 -0.000 0.000 0.185 207 N C 1.647 177.165 175.510 0.013 0.000 1.014 207 N CA 1.086 54.136 53.050 0.001 0.000 0.870 207 N CB -0.338 38.146 38.487 -0.006 0.000 0.975 207 N HN 0.031 nan 8.380 nan 0.000 0.433 208 S N -0.413 115.295 115.700 0.012 0.000 2.501 208 S HA 0.241 4.711 4.470 -0.000 0.000 0.220 208 S C 1.737 176.359 174.600 0.037 0.000 0.997 208 S CA -0.088 58.125 58.200 0.023 0.000 0.919 208 S CB 0.124 63.334 63.200 0.016 0.000 0.778 208 S HN 0.190 nan 8.310 nan 0.000 0.523 209 I N 0.606 121.193 120.570 0.029 0.000 2.400 209 I HA -0.014 4.156 4.170 -0.000 0.000 0.248 209 I C 2.617 178.775 176.117 0.069 0.000 1.109 209 I CA 0.533 61.856 61.300 0.038 0.000 1.425 209 I CB -0.183 37.822 38.000 0.008 0.000 1.094 209 I HN 0.187 nan 8.210 nan 0.000 0.425 210 R N 0.684 121.215 120.500 0.052 0.000 2.091 210 R HA -0.254 4.086 4.340 -0.000 0.000 0.238 210 R C 2.174 178.556 176.300 0.137 0.000 1.136 210 R CA 1.842 57.994 56.100 0.086 0.000 0.959 210 R CB -0.366 29.960 30.300 0.044 0.000 0.856 210 R HN 0.399 nan 8.270 nan 0.000 0.437 211 E N 0.663 120.918 120.200 0.093 0.000 2.085 211 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 211 E C 1.826 178.497 176.600 0.118 0.000 0.994 211 E CA 1.147 57.599 56.400 0.086 0.000 0.801 211 E CB -0.010 29.725 29.700 0.058 0.000 0.743 211 E HN 0.145 nan 8.360 nan 0.000 0.453 212 L N 0.705 122.015 121.223 0.145 0.000 2.217 212 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 212 L C 2.269 179.329 176.870 0.318 0.000 1.107 212 L CA 1.609 56.582 54.840 0.221 0.000 0.783 212 L CB -0.466 41.708 42.059 0.191 0.000 0.919 212 L HN 0.292 nan 8.230 nan 0.000 0.442 213 H N -0.734 118.414 119.070 0.130 0.000 2.326 213 H HA -0.138 4.418 4.556 -0.000 0.000 0.301 213 H C 1.260 176.678 175.328 0.150 0.000 1.081 213 H CA 1.847 57.962 56.048 0.112 0.000 1.334 213 H CB 0.313 30.102 29.762 0.044 0.000 1.385 213 H HN 0.359 nan 8.280 nan 0.000 0.504 214 D N 0.646 121.081 120.400 0.060 0.000 2.144 214 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 214 D C 2.389 178.680 176.300 -0.015 0.000 0.978 214 D CA 0.626 54.613 54.000 -0.023 0.000 0.833 214 D CB -0.201 40.623 40.800 0.041 0.000 0.961 214 D HN 0.351 nan 8.370 nan 0.000 0.470 215 M N -0.412 119.209 119.600 0.035 0.000 2.195 215 M HA -0.125 4.355 4.480 -0.000 0.000 0.260 215 M C 1.837 178.054 176.300 -0.139 0.000 1.066 215 M CA 1.131 56.405 55.300 -0.044 0.000 1.089 215 M CB -0.910 31.669 32.600 -0.034 0.000 1.377 215 M HN 0.039 nan 8.290 nan 0.000 0.411 216 F N -0.688 119.210 119.950 -0.086 0.000 2.387 216 F HA 0.002 4.529 4.527 -0.000 0.000 0.294 216 F C 2.333 178.054 175.800 -0.133 0.000 1.093 216 F CA 0.614 58.559 58.000 -0.092 0.000 1.420 216 F CB -0.300 38.656 39.000 -0.073 0.000 1.086 216 F HN 0.000 nan 8.300 nan 0.000 0.531 217 M N -0.086 119.480 119.600 -0.056 0.000 2.098 217 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 217 M C 1.605 177.866 176.300 -0.065 0.000 1.072 217 M CA 1.493 56.721 55.300 -0.120 0.000 1.133 217 M CB -1.137 31.309 32.600 -0.258 0.000 1.344 217 M HN -0.011 nan 8.290 nan 0.000 0.414 218 D N -0.213 120.148 120.400 -0.064 0.000 2.263 218 D HA -0.142 4.498 4.640 -0.000 0.000 0.208 218 D C 1.845 178.111 176.300 -0.057 0.000 0.971 218 D CA 0.816 54.786 54.000 -0.050 0.000 0.867 218 D CB -0.250 40.523 40.800 -0.045 0.000 0.929 218 D HN 0.200 nan 8.370 nan 0.000 0.492 219 M N 1.269 120.822 119.600 -0.077 0.000 2.064 219 M HA -0.026 4.454 4.480 -0.000 0.000 0.260 219 M C 1.959 178.229 176.300 -0.051 0.000 1.073 219 M CA 1.456 56.701 55.300 -0.091 0.000 1.124 219 M CB -0.683 31.820 32.600 -0.163 0.000 1.326 219 M HN -0.037 nan 8.290 nan 0.000 0.410 220 A N -0.401 122.402 122.820 -0.028 0.000 2.070 220 A HA -0.174 4.146 4.320 -0.000 0.000 0.220 220 A C 2.298 179.874 177.584 -0.013 0.000 1.159 220 A CA 1.870 53.902 52.037 -0.009 0.000 0.656 220 A CB -0.943 18.063 19.000 0.009 0.000 0.800 220 A HN 0.719 nan 8.150 nan 0.000 0.453 221 M N -1.327 118.261 119.600 -0.021 0.000 2.160 221 M HA -0.021 4.459 4.480 -0.000 0.000 0.264 221 M C 1.646 177.935 176.300 -0.019 0.000 1.073 221 M CA 1.444 56.733 55.300 -0.018 0.000 1.142 221 M CB -0.105 32.483 32.600 -0.020 0.000 1.358 221 M HN 0.307 nan 8.290 nan 0.000 0.422 222 L N -0.158 121.050 121.223 -0.025 0.000 2.093 222 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 222 L C 2.284 179.141 176.870 -0.021 0.000 1.085 222 L CA 1.129 55.955 54.840 -0.024 0.000 0.755 222 L CB -0.903 41.138 42.059 -0.031 0.000 0.904 222 L HN 0.156 nan 8.230 nan 0.000 0.435 223 V N -0.772 119.129 119.914 -0.022 0.000 2.515 223 V HA -0.243 3.877 4.120 -0.000 0.000 0.250 223 V C 2.486 178.573 176.094 -0.011 0.000 1.058 223 V CA 1.569 63.859 62.300 -0.017 0.000 1.064 223 V CB -0.321 31.492 31.823 -0.017 0.000 0.675 223 V HN 0.529 nan 8.190 nan 0.000 0.461 224 E N -0.346 119.849 120.200 -0.009 0.000 2.158 224 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 224 E C 2.387 178.982 176.600 -0.008 0.000 0.982 224 E CA 1.105 57.502 56.400 -0.006 0.000 0.823 224 E CB -0.052 29.646 29.700 -0.005 0.000 0.766 224 E HN 0.530 nan 8.360 nan 0.000 0.468 225 S N 0.083 115.777 115.700 -0.010 0.000 2.383 225 S HA -0.153 4.316 4.470 -0.000 0.000 0.227 225 S C 1.828 176.421 174.600 -0.010 0.000 1.026 225 S CA 1.169 59.362 58.200 -0.011 0.000 0.981 225 S CB -0.071 63.122 63.200 -0.012 0.000 0.818 225 S HN 0.317 nan 8.310 nan 0.000 0.472 226 Q N -0.111 119.683 119.800 -0.010 0.000 2.378 226 Q HA 0.109 4.449 4.340 -0.000 0.000 0.205 226 Q C 2.223 178.219 176.000 -0.006 0.000 0.954 226 Q CA 0.715 56.512 55.803 -0.009 0.000 0.901 226 Q CB -0.382 28.350 28.738 -0.010 0.000 0.981 226 Q HN 0.687 nan 8.270 nan 0.000 0.483 227 G N 1.411 110.208 108.800 -0.005 0.000 2.432 227 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 227 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 227 G C 1.095 175.994 174.900 -0.002 0.000 1.135 227 G CA 0.552 45.651 45.100 -0.002 0.000 0.767 227 G HN 0.338 nan 8.290 nan 0.000 0.550 228 E N -0.531 119.665 120.200 -0.006 0.000 2.170 228 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 228 E C 2.262 178.856 176.600 -0.010 0.000 0.981 228 E CA 0.205 56.599 56.400 -0.010 0.000 0.830 228 E CB -0.172 29.518 29.700 -0.017 0.000 0.775 228 E HN 0.423 nan 8.360 nan 0.000 0.470 229 M N 0.907 120.502 119.600 -0.008 0.000 2.358 229 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 229 M C 1.686 177.988 176.300 0.003 0.000 1.064 229 M CA 1.345 56.642 55.300 -0.006 0.000 1.093 229 M CB 0.103 32.700 32.600 -0.006 0.000 1.401 229 M HN 0.096 nan 8.290 nan 0.000 0.440 230 I N -0.318 120.255 120.570 0.006 0.000 2.716 230 I HA -0.187 3.983 4.170 -0.000 0.000 0.259 230 I C 1.345 177.477 176.117 0.025 0.000 1.172 230 I CA 0.497 61.805 61.300 0.014 0.000 1.478 230 I CB -0.517 37.490 38.000 0.010 0.000 1.104 230 I HN 0.200 nan 8.210 nan 0.000 0.439 231 D N 1.138 121.551 120.400 0.022 0.000 2.178 231 D HA -0.114 4.526 4.640 -0.000 0.000 0.202 231 D C 2.285 178.624 176.300 0.065 0.000 0.974 231 D CA 1.045 55.068 54.000 0.038 0.000 0.841 231 D CB -0.138 40.672 40.800 0.016 0.000 0.953 231 D HN 0.268 nan 8.370 nan 0.000 0.478 232 R N 0.107 120.626 120.500 0.032 0.000 2.073 232 R HA 0.075 4.415 4.340 -0.000 0.000 0.229 232 R C 2.516 178.871 176.300 0.092 0.000 1.120 232 R CA 0.423 56.548 56.100 0.043 0.000 0.967 232 R CB -0.136 30.158 30.300 -0.010 0.000 0.862 232 R HN 0.222 nan 8.270 nan 0.000 0.436 233 I N 0.831 121.436 120.570 0.058 0.000 2.127 233 I HA -0.302 3.868 4.170 -0.000 0.000 0.241 233 I C 2.602 178.757 176.117 0.063 0.000 1.075 233 I CA 1.481 62.811 61.300 0.051 0.000 1.334 233 I CB -0.394 37.624 38.000 0.030 0.000 1.040 233 I HN 0.306 nan 8.210 nan 0.000 0.405 234 E N 0.409 120.650 120.200 0.068 0.000 2.051 234 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 234 E C 2.265 178.918 176.600 0.089 0.000 0.991 234 E CA 1.556 57.993 56.400 0.062 0.000 0.799 234 E CB -0.226 29.510 29.700 0.060 0.000 0.748 234 E HN 0.438 nan 8.360 nan 0.000 0.449 235 Y N 1.967 122.272 120.300 0.009 0.000 2.030 235 Y HA -0.298 4.252 4.550 -0.000 0.000 0.274 235 Y C 2.059 177.973 175.900 0.022 0.000 1.153 235 Y CA 2.390 60.504 58.100 0.023 0.000 1.115 235 Y CB -0.406 38.038 38.460 -0.027 0.000 0.969 235 Y HN 0.109 nan 8.280 nan 0.000 0.488 236 N N -0.234 118.560 118.700 0.158 0.000 2.272 236 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 236 N C 1.828 177.332 175.510 -0.010 0.000 1.014 236 N CA 1.566 54.645 53.050 0.047 0.000 0.870 236 N CB -0.567 37.974 38.487 0.090 0.000 0.975 236 N HN 0.336 nan 8.380 nan 0.000 0.433 237 V N 1.636 121.547 119.914 -0.004 0.000 2.407 237 V HA -0.147 3.973 4.120 -0.000 0.000 0.245 237 V C 2.308 178.357 176.094 -0.074 0.000 1.041 237 V CA 1.579 63.863 62.300 -0.026 0.000 1.040 237 V CB -0.544 31.274 31.823 -0.009 0.000 0.671 237 V HN 0.463 nan 8.190 nan 0.000 0.455 238 E N -0.380 119.768 120.200 -0.087 0.000 2.265 238 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 238 E C 1.871 178.307 176.600 -0.274 0.000 0.996 238 E CA 1.685 57.998 56.400 -0.145 0.000 0.832 238 E CB -0.281 29.345 29.700 -0.124 0.000 0.756 238 E HN 0.721 nan 8.360 nan 0.000 0.491 239 H N 0.684 119.490 119.070 -0.441 0.000 2.329 239 H HA 0.228 4.784 4.556 -0.000 0.000 0.306 239 H C 2.189 177.068 175.328 -0.748 0.000 1.062 239 H CA 1.630 57.269 56.048 -0.682 0.000 1.364 239 H CB -0.223 29.117 29.762 -0.702 0.000 1.409 239 H HN 0.319 nan 8.280 nan 0.000 0.519 240 A N 0.367 123.029 122.820 -0.262 0.000 1.948 240 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 240 A C 2.477 180.007 177.584 -0.089 0.000 1.177 240 A CA 1.975 53.953 52.037 -0.099 0.000 0.636 240 A CB -0.952 18.047 19.000 -0.001 0.000 0.815 240 A HN 0.258 nan 8.150 nan 0.000 0.449 241 V N 0.246 120.083 119.914 -0.128 0.000 2.379 241 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 241 V C 2.365 178.393 176.094 -0.109 0.000 1.044 241 V CA 2.222 64.467 62.300 -0.092 0.000 1.036 241 V CB -0.780 30.989 31.823 -0.090 0.000 0.664 241 V HN 0.678 nan 8.190 nan 0.000 0.453 242 D N -0.475 119.794 120.400 -0.218 0.000 2.092 242 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 242 D C 2.051 178.327 176.300 -0.040 0.000 0.994 242 D CA 1.824 55.704 54.000 -0.200 0.000 0.828 242 D CB -0.237 40.334 40.800 -0.382 0.000 0.963 242 D HN 0.431 nan 8.370 nan 0.000 0.450 243 Y N 0.464 120.738 120.300 -0.043 0.000 2.053 243 Y HA -0.158 4.392 4.550 -0.000 0.000 0.277 243 Y C 2.792 178.683 175.900 -0.014 0.000 1.159 243 Y CA 0.633 58.722 58.100 -0.018 0.000 1.125 243 Y CB -1.261 37.201 38.460 0.005 0.000 0.969 243 Y HN -0.075 nan 8.280 nan 0.000 0.492 244 V N 0.176 120.179 119.914 0.149 0.000 2.332 244 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 244 V C 2.356 178.476 176.094 0.044 0.000 1.055 244 V CA 2.165 64.512 62.300 0.077 0.000 1.038 244 V CB -0.617 31.235 31.823 0.048 0.000 0.651 244 V HN 0.415 nan 8.190 nan 0.000 0.450 245 E N -0.046 120.170 120.200 0.027 0.000 2.077 245 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 245 E C 2.493 179.104 176.600 0.018 0.000 0.989 245 E CA 1.333 57.738 56.400 0.009 0.000 0.800 245 E CB -0.002 29.690 29.700 -0.013 0.000 0.746 245 E HN 0.562 nan 8.360 nan 0.000 0.452 246 R N 0.023 120.545 120.500 0.037 0.000 2.061 246 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 246 R C 2.507 178.826 176.300 0.032 0.000 1.140 246 R CA 1.101 57.224 56.100 0.038 0.000 0.940 246 R CB -0.486 29.851 30.300 0.062 0.000 0.839 246 R HN 0.132 nan 8.270 nan 0.000 0.429 247 A N 0.898 123.743 122.820 0.042 0.000 1.986 247 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 247 A C 2.315 179.910 177.584 0.018 0.000 1.171 247 A CA 1.690 53.744 52.037 0.029 0.000 0.640 247 A CB -0.670 18.351 19.000 0.034 0.000 0.811 247 A HN 0.234 nan 8.150 nan 0.000 0.451 248 V N 0.383 120.306 119.914 0.016 0.000 2.453 248 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 248 V C 2.829 178.921 176.094 -0.003 0.000 1.048 248 V CA 2.661 64.964 62.300 0.005 0.000 1.049 248 V CB -0.332 31.493 31.823 0.003 0.000 0.672 248 V HN 0.828 nan 8.190 nan 0.000 0.457 249 S N -0.724 114.975 115.700 -0.002 0.000 2.371 249 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 249 S C 1.735 176.326 174.600 -0.015 0.000 1.029 249 S CA 1.427 59.620 58.200 -0.012 0.000 0.978 249 S CB -0.663 62.533 63.200 -0.007 0.000 0.833 249 S HN 0.622 nan 8.310 nan 0.000 0.466 250 D N 2.315 122.717 120.400 0.002 0.000 2.127 250 D HA -0.136 4.504 4.640 -0.000 0.000 0.190 250 D C 2.509 178.808 176.300 -0.001 0.000 1.000 250 D CA 2.482 56.489 54.000 0.013 0.000 0.839 250 D CB -1.251 39.564 40.800 0.025 0.000 0.955 250 D HN 0.750 nan 8.370 nan 0.000 0.446 251 T N -0.702 113.850 114.554 -0.002 0.000 2.685 251 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 251 T C 1.845 176.524 174.700 -0.034 0.000 1.034 251 T CA 2.070 64.164 62.100 -0.009 0.000 1.149 251 T CB -0.337 68.528 68.868 -0.005 0.000 0.860 251 T HN 0.155 nan 8.240 nan 0.000 0.449 252 K N 1.077 121.450 120.400 -0.045 0.000 2.103 252 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 252 K C 2.418 178.939 176.600 -0.132 0.000 1.048 252 K CA 1.352 57.596 56.287 -0.070 0.000 0.930 252 K CB -0.092 32.372 32.500 -0.060 0.000 0.716 252 K HN 0.442 nan 8.250 nan 0.000 0.444 253 K N -0.060 120.244 120.400 -0.159 0.000 2.031 253 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 253 K C 2.181 178.554 176.600 -0.380 0.000 1.049 253 K CA 1.014 57.089 56.287 -0.353 0.000 0.939 253 K CB -0.179 32.180 32.500 -0.236 0.000 0.717 253 K HN 0.155 nan 8.250 nan 0.000 0.438 254 A N 1.483 124.247 122.820 -0.093 0.000 1.927 254 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 254 A C 2.401 179.981 177.584 -0.006 0.000 1.185 254 A CA 2.284 54.341 52.037 0.033 0.000 0.639 254 A CB -1.118 17.910 19.000 0.046 0.000 0.820 254 A HN 0.257 nan 8.150 nan 0.000 0.451 255 V N -1.563 118.317 119.914 -0.057 0.000 2.548 255 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 255 V C 2.152 178.204 176.094 -0.069 0.000 1.055 255 V CA 2.450 64.724 62.300 -0.044 0.000 1.065 255 V CB -0.729 31.068 31.823 -0.043 0.000 0.681 255 V HN 0.606 nan 8.190 nan 0.000 0.462 256 K N -0.758 119.542 120.400 -0.168 0.000 2.001 256 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 256 K C 2.223 178.760 176.600 -0.106 0.000 1.048 256 K CA 1.962 58.131 56.287 -0.195 0.000 0.932 256 K CB -0.455 31.833 32.500 -0.352 0.000 0.715 256 K HN 0.516 nan 8.250 nan 0.000 0.437 257 Y N 1.653 121.953 120.300 -0.001 0.000 2.145 257 Y HA -0.229 4.321 4.550 0.000 0.000 0.286 257 Y C 2.691 178.590 175.900 -0.001 0.000 1.145 257 Y CA 1.610 59.710 58.100 -0.001 0.000 1.148 257 Y CB -1.093 37.366 38.460 -0.001 0.000 0.981 257 Y HN 0.335 nan 8.280 nan 0.000 0.507 258 Q N 0.510 120.397 119.800 0.146 0.000 2.077 258 Q HA -0.245 4.095 4.340 -0.000 0.000 0.206 258 Q C 2.317 178.349 176.000 0.053 0.000 0.989 258 Q CA 2.832 58.682 55.803 0.079 0.000 0.853 258 Q CB -0.273 28.494 28.738 0.048 0.000 0.907 258 Q HN 0.550 nan 8.270 nan 0.000 0.418 259 S N -0.676 115.045 115.700 0.035 0.000 2.447 259 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 259 S C 1.629 176.248 174.600 0.032 0.000 1.006 259 S CA 0.927 59.140 58.200 0.021 0.000 0.957 259 S CB -0.045 63.157 63.200 0.002 0.000 0.773 259 S HN 0.329 nan 8.310 nan 0.000 0.507 260 K N 1.593 122.027 120.400 0.057 0.000 1.991 260 K HA 0.210 4.530 4.320 -0.000 0.000 0.207 260 K C 2.618 179.249 176.600 0.051 0.000 1.045 260 K CA 1.042 57.368 56.287 0.064 0.000 0.937 260 K CB -0.615 31.952 32.500 0.112 0.000 0.720 260 K HN 0.410 nan 8.250 nan 0.000 0.438 261 A N 1.502 124.357 122.820 0.059 0.000 1.986 261 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 261 A C 2.072 179.672 177.584 0.027 0.000 1.171 261 A CA 1.641 53.701 52.037 0.038 0.000 0.640 261 A CB -0.478 18.545 19.000 0.039 0.000 0.811 261 A HN 0.225 nan 8.150 nan 0.000 0.451 262 R N -0.625 119.892 120.500 0.028 0.000 2.075 262 R HA -0.061 4.279 4.340 -0.000 0.000 0.232 262 R C 2.431 178.741 176.300 0.016 0.000 1.126 262 R CA 1.381 57.492 56.100 0.019 0.000 0.963 262 R CB -0.186 30.125 30.300 0.018 0.000 0.858 262 R HN 0.547 nan 8.270 nan 0.000 0.435 263 R N 0.106 120.616 120.500 0.018 0.000 2.081 263 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 263 R C 2.202 178.509 176.300 0.013 0.000 1.131 263 R CA 1.655 57.764 56.100 0.014 0.000 0.960 263 R CB -0.116 30.193 30.300 0.016 0.000 0.856 263 R HN 0.141 nan 8.270 nan 0.000 0.436 264 K N 0.797 121.205 120.400 0.015 0.000 2.057 264 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 264 K C 2.018 178.623 176.600 0.009 0.000 1.050 264 K CA 1.133 57.426 56.287 0.011 0.000 0.935 264 K CB -0.061 32.446 32.500 0.012 0.000 0.715 264 K HN 0.001 nan 8.250 nan 0.000 0.439 265 K N 1.006 121.411 120.400 0.009 0.000 2.218 265 K HA -0.157 4.163 4.320 -0.000 0.000 0.205 265 K C 1.790 178.393 176.600 0.006 0.000 1.046 265 K CA 1.211 57.502 56.287 0.007 0.000 0.933 265 K CB 0.025 32.530 32.500 0.008 0.000 0.728 265 K HN 0.121 nan 8.250 nan 0.000 0.454 266 I N 0.114 120.688 120.570 0.007 0.000 2.277 266 I HA -0.235 3.935 4.170 -0.000 0.000 0.243 266 I C 2.366 178.486 176.117 0.005 0.000 1.094 266 I CA 0.620 61.923 61.300 0.005 0.000 1.393 266 I CB -0.338 37.665 38.000 0.006 0.000 1.078 266 I HN 0.212 nan 8.210 nan 0.000 0.417 267 M N 0.755 120.359 119.600 0.005 0.000 2.073 267 M HA -0.250 4.230 4.480 -0.000 0.000 0.258 267 M C 2.486 178.788 176.300 0.004 0.000 1.070 267 M CA 2.100 57.403 55.300 0.005 0.000 1.103 267 M CB -0.896 31.707 32.600 0.005 0.000 1.321 267 M HN 0.209 nan 8.290 nan 0.000 0.405 268 I N 0.335 120.907 120.570 0.004 0.000 2.069 268 I HA -0.373 3.797 4.170 -0.000 0.000 0.237 268 I C 2.424 178.542 176.117 0.002 0.000 1.053 268 I CA 1.591 62.893 61.300 0.003 0.000 1.311 268 I CB -0.398 37.603 38.000 0.002 0.000 1.030 268 I HN 0.234 nan 8.210 nan 0.000 0.398 269 I N 0.615 121.186 120.570 0.003 0.000 2.145 269 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 269 I C 2.476 178.594 176.117 0.002 0.000 1.075 269 I CA 1.811 63.112 61.300 0.002 0.000 1.332 269 I CB -0.399 37.602 38.000 0.003 0.000 1.033 269 I HN 0.232 nan 8.210 nan 0.000 0.410 270 I N 0.032 120.604 120.570 0.002 0.000 2.194 270 I HA -0.379 3.791 4.170 -0.000 0.000 0.246 270 I C 2.669 178.787 176.117 0.002 0.000 1.093 270 I CA 1.411 62.713 61.300 0.002 0.000 1.355 270 I CB -0.526 37.475 38.000 0.002 0.000 1.046 270 I HN 0.392 nan 8.210 nan 0.000 0.413 271 C N -0.058 119.243 119.300 0.002 0.000 2.440 271 C HA -0.146 4.314 4.460 -0.000 0.000 0.278 271 C C 3.093 178.084 174.990 0.001 0.000 1.295 271 C CA 0.519 59.537 59.018 0.001 0.000 1.738 271 C CB -1.045 26.695 27.740 0.001 0.000 1.987 271 C HN 0.635 nan 8.230 nan 0.000 0.492 272 C N -0.249 119.051 119.300 0.001 0.000 2.457 272 C HA -0.042 4.418 4.460 -0.000 0.000 0.278 272 C C 2.710 177.701 174.990 0.001 0.000 1.309 272 C CA 0.603 59.622 59.018 0.001 0.000 1.735 272 C CB -1.354 26.387 27.740 0.001 0.000 1.992 272 C HN 0.517 nan 8.230 nan 0.000 0.493 273 V N 1.279 121.193 119.914 0.001 0.000 2.392 273 V HA -0.237 3.883 4.120 -0.000 0.000 0.249 273 V C 2.187 178.282 176.094 0.001 0.000 1.059 273 V CA 2.005 64.305 62.300 0.001 0.000 1.051 273 V CB -0.488 31.336 31.823 0.001 0.000 0.658 273 V HN 0.559 nan 8.190 nan 0.000 0.455 274 I N -0.860 119.711 120.570 0.001 0.000 2.315 274 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 274 I C 2.226 178.343 176.117 0.001 0.000 1.117 274 I CA 1.386 62.687 61.300 0.001 0.000 1.404 274 I CB -0.187 37.814 38.000 0.001 0.000 1.071 274 I HN 0.271 nan 8.210 nan 0.000 0.419 275 L N 0.118 121.342 121.223 0.001 0.000 2.072 275 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 275 L C 2.712 179.582 176.870 0.000 0.000 1.079 275 L CA 1.445 56.285 54.840 0.000 0.000 0.752 275 L CB -1.181 40.878 42.059 0.000 0.000 0.906 275 L HN 0.285 nan 8.230 nan 0.000 0.436 276 G N 0.508 109.309 108.800 0.000 0.000 2.440 276 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 276 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 276 G C 1.590 176.490 174.900 0.000 0.000 1.154 276 G CA 0.771 45.871 45.100 0.000 0.000 0.767 276 G HN 0.276 nan 8.290 nan 0.000 0.552 277 I N 0.350 120.920 120.570 0.000 0.000 2.226 277 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 277 I C 2.657 178.775 176.117 0.000 0.000 1.100 277 I CA 0.667 61.967 61.300 0.000 0.000 1.374 277 I CB -0.128 37.872 38.000 0.001 0.000 1.057 277 I HN 0.174 nan 8.210 nan 0.000 0.413 278 I N 0.584 121.154 120.570 0.000 0.000 2.133 278 I HA -0.307 3.863 4.170 -0.000 0.000 0.238 278 I C 2.497 178.614 176.117 0.000 0.000 1.074 278 I CA 1.667 62.967 61.300 0.000 0.000 1.342 278 I CB -0.271 37.730 38.000 0.000 0.000 1.053 278 I HN 0.131 nan 8.210 nan 0.000 0.404 279 I N 0.972 121.542 120.570 0.000 0.000 2.194 279 I HA -0.328 3.842 4.170 -0.000 0.000 0.246 279 I C 2.636 178.753 176.117 0.000 0.000 1.093 279 I CA 1.594 62.894 61.300 0.000 0.000 1.355 279 I CB -0.432 37.568 38.000 0.000 0.000 1.046 279 I HN 0.224 nan 8.210 nan 0.000 0.413 280 A N -1.074 121.746 122.820 0.000 0.000 2.119 280 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 280 A C 2.359 179.943 177.584 0.000 0.000 1.153 280 A CA 1.424 53.461 52.037 0.000 0.000 0.692 280 A CB -0.339 18.662 19.000 0.000 0.000 0.799 280 A HN 0.332 nan 8.150 nan 0.000 0.458 281 S N -1.030 114.670 115.700 0.000 0.000 2.528 281 S HA -0.045 4.425 4.470 -0.000 0.000 0.219 281 S C 2.045 176.645 174.600 0.000 0.000 0.985 281 S CA 1.446 59.647 58.200 0.000 0.000 0.914 281 S CB -0.236 62.964 63.200 0.000 0.000 0.776 281 S HN 0.875 nan 8.310 nan 0.000 0.526 282 T N -0.526 114.028 114.554 0.000 0.000 2.988 282 T HA 0.230 4.580 4.350 -0.000 0.000 0.240 282 T C 1.727 176.427 174.700 0.000 0.000 1.014 282 T CA 0.223 62.323 62.100 0.000 0.000 1.155 282 T CB -0.660 68.209 68.868 -0.000 0.000 0.872 282 T HN 0.296 nan 8.240 nan 0.000 0.440 283 I N 2.060 122.630 120.570 0.000 0.000 2.423 283 I HA -0.044 4.126 4.170 -0.000 0.000 0.254 283 I C 2.647 178.764 176.117 0.000 0.000 1.151 283 I CA 1.392 62.692 61.300 -0.000 0.000 1.421 283 I CB -0.587 37.413 38.000 -0.000 0.000 1.079 283 I HN 0.514 nan 8.210 nan 0.000 0.431 284 G N 0.124 108.924 108.800 0.000 0.000 2.920 284 G HA2 0.064 4.024 3.960 -0.000 0.000 0.208 284 G HA3 0.064 4.024 3.960 -0.000 0.000 0.208 284 G C 1.017 175.917 174.900 0.000 0.000 1.159 284 G CA 0.413 45.513 45.100 0.000 0.000 0.784 284 G HN 0.484 nan 8.290 nan 0.000 0.535 285 G N 0.463 109.263 108.800 0.000 0.000 4.804 285 G HA2 0.534 4.494 3.960 -0.000 0.000 0.310 285 G HA3 0.534 4.494 3.960 -0.000 0.000 0.310 285 G C 0.264 175.164 174.900 0.000 0.000 1.389 285 G CA -0.501 44.599 45.100 0.000 0.000 1.106 285 G HN 0.323 nan 8.290 nan 0.000 0.595 286 I N 0.000 120.570 120.570 0.000 0.000 2.984 286 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 286 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 286 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494