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 1hvv_1_B DATA FIRST_RESID 193 DATA SEQUENCE SEIETRHSEI IKLENSIREL HDMFMDMAML VESQGEMIDR IEYNVEHAVD DATA SEQUENCE YVERAVSDTK KA 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 193 S HA 0.000 nan 4.470 nan 0.000 0.327 193 S C 0.000 174.606 174.600 0.011 0.000 1.055 193 S CA 0.000 58.204 58.200 0.007 0.000 1.107 193 S CB 0.000 63.203 63.200 0.005 0.000 0.593 194 E N 0.045 120.251 120.200 0.010 0.000 2.190 194 E HA 0.230 4.580 4.350 0.000 0.000 0.191 194 E C 1.592 178.205 176.600 0.021 0.000 0.978 194 E CA 0.535 56.943 56.400 0.013 0.000 0.839 194 E CB -0.177 29.529 29.700 0.009 0.000 0.787 194 E HN 0.506 nan 8.360 nan 0.000 0.473 195 I N 1.640 122.220 120.570 0.018 0.000 2.179 195 I HA -0.284 3.886 4.170 0.000 0.000 0.242 195 I C 2.163 178.315 176.117 0.057 0.000 1.088 195 I CA 1.384 62.698 61.300 0.024 0.000 1.357 195 I CB -0.207 37.790 38.000 -0.006 0.000 1.051 195 I HN 0.112 nan 8.210 nan 0.000 0.409 196 E N 0.169 120.396 120.200 0.045 0.000 2.070 196 E HA -0.225 4.125 4.350 0.000 0.000 0.197 196 E C 2.101 178.738 176.600 0.062 0.000 1.004 196 E CA 2.095 58.532 56.400 0.061 0.000 0.805 196 E CB -0.199 29.523 29.700 0.036 0.000 0.744 196 E HN 0.459 nan 8.360 nan 0.000 0.451 197 T N 0.496 115.073 114.554 0.040 0.000 2.812 197 T HA -0.125 4.225 4.350 0.000 0.000 0.264 197 T C 1.815 176.535 174.700 0.032 0.000 1.042 197 T CA 1.346 63.462 62.100 0.027 0.000 1.140 197 T CB -0.136 68.742 68.868 0.017 0.000 0.870 197 T HN 0.051 nan 8.240 nan 0.000 0.445 198 R N 0.879 121.406 120.500 0.046 0.000 2.082 198 R HA -0.118 4.222 4.340 0.000 0.000 0.234 198 R C 2.307 178.655 176.300 0.080 0.000 1.136 198 R CA 1.930 58.061 56.100 0.051 0.000 0.935 198 R CB -1.019 29.311 30.300 0.051 0.000 0.842 198 R HN 0.575 nan 8.270 nan 0.000 0.430 199 H N -0.609 118.458 119.070 -0.005 0.000 2.387 199 H HA -0.114 4.442 4.556 0.000 0.000 0.299 199 H C 1.907 177.231 175.328 -0.007 0.000 1.099 199 H CA 1.677 57.722 56.048 -0.006 0.000 1.315 199 H CB 0.018 29.777 29.762 -0.006 0.000 1.380 199 H HN 0.400 nan 8.280 nan 0.000 0.513 200 S N -0.001 115.680 115.700 -0.031 0.000 2.383 200 S HA -0.147 4.323 4.470 0.000 0.000 0.229 200 S C 1.831 176.377 174.600 -0.091 0.000 1.030 200 S CA 1.604 59.749 58.200 -0.090 0.000 1.002 200 S CB -0.088 63.098 63.200 -0.024 0.000 0.829 200 S HN 0.592 nan 8.310 nan 0.000 0.467 201 E N 0.120 120.289 120.200 -0.050 0.000 2.216 201 E HA 0.052 4.402 4.350 0.000 0.000 0.192 201 E C 1.937 178.506 176.600 -0.051 0.000 0.988 201 E CA 0.859 57.234 56.400 -0.041 0.000 0.834 201 E CB -0.107 29.584 29.700 -0.016 0.000 0.772 201 E HN 0.577 nan 8.360 nan 0.000 0.479 202 I N 0.897 121.431 120.570 -0.060 0.000 2.394 202 I HA -0.213 3.957 4.170 0.000 0.000 0.251 202 I C 2.298 178.359 176.117 -0.092 0.000 1.136 202 I CA 0.954 62.222 61.300 -0.052 0.000 1.425 202 I CB -0.096 37.897 38.000 -0.012 0.000 1.079 202 I HN 0.107 nan 8.210 nan 0.000 0.425 203 I N 0.645 121.116 120.570 -0.166 0.000 2.406 203 I HA -0.214 3.956 4.170 0.000 0.000 0.249 203 I C 2.468 178.524 176.117 -0.101 0.000 1.122 203 I CA 1.182 62.384 61.300 -0.163 0.000 1.431 203 I CB -0.152 37.699 38.000 -0.249 0.000 1.087 203 I HN 0.151 nan 8.210 nan 0.000 0.424 204 K N 0.338 120.686 120.400 -0.087 0.000 2.057 204 K HA -0.221 4.099 4.320 0.000 0.000 0.207 204 K C 2.051 178.620 176.600 -0.051 0.000 1.049 204 K CA 1.299 57.549 56.287 -0.061 0.000 0.931 204 K CB -0.259 32.212 32.500 -0.049 0.000 0.714 204 K HN 0.115 nan 8.250 nan 0.000 0.440 205 L N 2.076 123.271 121.223 -0.047 0.000 2.017 205 L HA -0.193 4.147 4.340 0.000 0.000 0.208 205 L C 1.800 178.646 176.870 -0.040 0.000 1.073 205 L CA 1.856 56.674 54.840 -0.037 0.000 0.745 205 L CB -0.337 41.705 42.059 -0.029 0.000 0.894 205 L HN 0.149 nan 8.230 nan 0.000 0.432 206 E N -0.657 119.516 120.200 -0.045 0.000 2.110 206 E HA -0.200 4.150 4.350 0.000 0.000 0.193 206 E C 1.866 178.436 176.600 -0.050 0.000 0.988 206 E CA 1.153 57.526 56.400 -0.045 0.000 0.804 206 E CB -0.235 29.438 29.700 -0.046 0.000 0.745 206 E HN 0.545 nan 8.360 nan 0.000 0.458 207 N N 0.669 119.338 118.700 -0.053 0.000 2.142 207 N HA -0.127 4.613 4.740 0.000 0.000 0.186 207 N C 2.022 177.503 175.510 -0.049 0.000 1.023 207 N CA 1.621 54.641 53.050 -0.050 0.000 0.852 207 N CB -0.386 38.071 38.487 -0.049 0.000 0.998 207 N HN 0.148 nan 8.380 nan 0.000 0.424 208 S N 0.341 116.012 115.700 -0.048 0.000 2.423 208 S HA 0.040 4.511 4.470 0.000 0.000 0.231 208 S C 2.053 176.615 174.600 -0.064 0.000 1.014 208 S CA 0.428 58.596 58.200 -0.052 0.000 0.965 208 S CB -0.443 62.730 63.200 -0.046 0.000 0.785 208 S HN 0.232 nan 8.310 nan 0.000 0.495 209 I N 2.692 123.228 120.570 -0.056 0.000 2.286 209 I HA -0.149 4.022 4.170 0.000 0.000 0.245 209 I C 2.953 179.038 176.117 -0.053 0.000 1.104 209 I CA 1.411 62.677 61.300 -0.057 0.000 1.397 209 I CB -0.284 37.693 38.000 -0.039 0.000 1.072 209 I HN 0.437 nan 8.210 nan 0.000 0.417 210 R N 1.205 121.674 120.500 -0.051 0.000 2.115 210 R HA -0.108 4.232 4.340 0.000 0.000 0.226 210 R C 1.724 178.016 176.300 -0.014 0.000 1.100 210 R CA 1.223 57.295 56.100 -0.047 0.000 0.980 210 R CB -0.541 29.716 30.300 -0.072 0.000 0.875 210 R HN 0.338 nan 8.270 nan 0.000 0.445 211 E N 0.830 121.005 120.200 -0.041 0.000 2.106 211 E HA -0.158 4.192 4.350 0.000 0.000 0.192 211 E C 1.865 178.411 176.600 -0.090 0.000 0.984 211 E CA 1.061 57.434 56.400 -0.046 0.000 0.806 211 E CB -0.049 29.621 29.700 -0.050 0.000 0.750 211 E HN 0.209 nan 8.360 nan 0.000 0.458 212 L N 0.914 122.040 121.223 -0.163 0.000 2.093 212 L HA -0.165 4.175 4.340 0.000 0.000 0.208 212 L C 2.323 178.896 176.870 -0.495 0.000 1.085 212 L CA 1.792 56.410 54.840 -0.370 0.000 0.755 212 L CB -0.593 41.196 42.059 -0.450 0.000 0.904 212 L HN 0.234 nan 8.230 nan 0.000 0.435 213 H N -0.326 118.540 119.070 -0.340 0.000 2.319 213 H HA -0.185 4.371 4.556 0.000 0.000 0.299 213 H C 1.586 176.878 175.328 -0.059 0.000 1.092 213 H CA 2.164 58.106 56.048 -0.175 0.000 1.302 213 H CB -0.014 29.707 29.762 -0.068 0.000 1.373 213 H HN 0.374 nan 8.280 nan 0.000 0.497 214 D N 0.516 120.992 120.400 0.126 0.000 2.104 214 D HA -0.164 4.476 4.640 0.000 0.000 0.194 214 D C 2.555 178.870 176.300 0.026 0.000 0.994 214 D CA 1.229 55.288 54.000 0.099 0.000 0.830 214 D CB -0.385 40.456 40.800 0.069 0.000 0.959 214 D HN 0.454 nan 8.370 nan 0.000 0.452 215 M N -0.449 119.137 119.600 -0.022 0.000 2.202 215 M HA -0.147 4.333 4.480 0.000 0.000 0.262 215 M C 1.779 178.171 176.300 0.152 0.000 1.063 215 M CA 0.861 56.173 55.300 0.020 0.000 1.097 215 M CB -0.184 32.397 32.600 -0.032 0.000 1.382 215 M HN -0.049 nan 8.290 nan 0.000 0.413 216 F N 0.197 120.100 119.950 -0.077 0.000 2.293 216 F HA -0.094 4.433 4.527 0.000 0.000 0.300 216 F C 2.267 177.994 175.800 -0.122 0.000 1.086 216 F CA 0.889 58.822 58.000 -0.111 0.000 1.375 216 F CB -0.725 38.175 39.000 -0.166 0.000 1.045 216 F HN 0.143 nan 8.300 nan 0.000 0.516 217 M N -0.403 119.234 119.600 0.062 0.000 2.175 217 M HA -0.144 4.336 4.480 0.000 0.000 0.264 217 M C 1.628 177.945 176.300 0.028 0.000 1.063 217 M CA 1.278 56.585 55.300 0.012 0.000 1.119 217 M CB -1.156 31.452 32.600 0.014 0.000 1.377 217 M HN -0.004 nan 8.290 nan 0.000 0.415 218 D N -0.282 120.145 120.400 0.045 0.000 2.183 218 D HA -0.099 4.541 4.640 0.000 0.000 0.203 218 D C 2.005 178.324 176.300 0.032 0.000 0.969 218 D CA 0.806 54.827 54.000 0.035 0.000 0.842 218 D CB -0.166 40.656 40.800 0.037 0.000 0.957 218 D HN 0.325 nan 8.370 nan 0.000 0.484 219 M N 0.598 120.228 119.600 0.050 0.000 2.099 219 M HA -0.133 4.347 4.480 0.000 0.000 0.262 219 M C 2.070 178.359 176.300 -0.017 0.000 1.067 219 M CA 1.405 56.718 55.300 0.021 0.000 1.124 219 M CB 0.070 32.686 32.600 0.026 0.000 1.353 219 M HN -0.005 nan 8.290 nan 0.000 0.410 220 A N 0.636 123.440 122.820 -0.027 0.000 1.917 220 A HA -0.243 4.077 4.320 0.000 0.000 0.219 220 A C 2.053 179.623 177.584 -0.023 0.000 1.182 220 A CA 2.106 54.119 52.037 -0.041 0.000 0.633 220 A CB -0.756 18.219 19.000 -0.041 0.000 0.819 220 A HN 0.633 nan 8.150 nan 0.000 0.448 221 M N -1.531 118.063 119.600 -0.009 0.000 2.086 221 M HA -0.142 4.338 4.480 0.000 0.000 0.261 221 M C 2.184 178.481 176.300 -0.006 0.000 1.067 221 M CA 1.585 56.882 55.300 -0.005 0.000 1.116 221 M CB -0.386 32.216 32.600 0.003 0.000 1.348 221 M HN 0.460 nan 8.290 nan 0.000 0.407 222 L N -0.004 121.216 121.223 -0.005 0.000 2.141 222 L HA -0.083 4.257 4.340 0.000 0.000 0.209 222 L C 2.088 178.951 176.870 -0.012 0.000 1.094 222 L CA 1.365 56.202 54.840 -0.005 0.000 0.763 222 L CB -0.423 41.636 42.059 -0.001 0.000 0.908 222 L HN 0.016 nan 8.230 nan 0.000 0.437 223 V N -0.313 119.589 119.914 -0.020 0.000 2.427 223 V HA -0.273 3.847 4.120 0.000 0.000 0.248 223 V C 2.548 178.629 176.094 -0.021 0.000 1.051 223 V CA 1.849 64.133 62.300 -0.026 0.000 1.048 223 V CB -0.495 31.303 31.823 -0.042 0.000 0.666 223 V HN 0.604 nan 8.190 nan 0.000 0.456 224 E N 0.094 120.283 120.200 -0.018 0.000 2.047 224 E HA -0.191 4.159 4.350 0.000 0.000 0.191 224 E C 2.326 178.920 176.600 -0.010 0.000 0.987 224 E CA 1.556 57.947 56.400 -0.015 0.000 0.799 224 E CB -0.150 29.542 29.700 -0.013 0.000 0.752 224 E HN 0.533 nan 8.360 nan 0.000 0.449 225 S N 0.345 116.040 115.700 -0.008 0.000 2.383 225 S HA -0.211 4.259 4.470 0.000 0.000 0.229 225 S C 1.900 176.498 174.600 -0.003 0.000 1.030 225 S CA 1.277 59.475 58.200 -0.004 0.000 1.002 225 S CB -0.222 62.977 63.200 -0.002 0.000 0.829 225 S HN 0.318 nan 8.310 nan 0.000 0.467 226 Q N 0.229 120.025 119.800 -0.005 0.000 2.020 226 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 226 Q C 2.496 178.494 176.000 -0.003 0.000 0.982 226 Q CA 1.437 57.237 55.803 -0.004 0.000 0.838 226 Q CB -0.585 28.149 28.738 -0.008 0.000 0.899 226 Q HN 0.619 nan 8.270 nan 0.000 0.423 227 G N 0.681 109.477 108.800 -0.007 0.000 2.446 227 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 227 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 227 G C 1.040 175.939 174.900 -0.002 0.000 1.168 227 G CA 1.002 46.098 45.100 -0.006 0.000 0.771 227 G HN 0.367 nan 8.290 nan 0.000 0.551 228 E N -0.510 119.687 120.200 -0.003 0.000 2.077 228 E HA -0.142 4.208 4.350 0.000 0.000 0.193 228 E C 2.355 178.959 176.600 0.006 0.000 0.989 228 E CA 1.171 57.570 56.400 -0.002 0.000 0.800 228 E CB -0.210 29.487 29.700 -0.005 0.000 0.746 228 E HN 0.408 nan 8.360 nan 0.000 0.452 229 M N 0.933 120.538 119.600 0.007 0.000 2.213 229 M HA -0.093 4.387 4.480 0.000 0.000 0.263 229 M C 1.823 178.134 176.300 0.019 0.000 1.062 229 M CA 1.399 56.707 55.300 0.013 0.000 1.105 229 M CB -0.060 32.545 32.600 0.009 0.000 1.385 229 M HN 0.041 nan 8.290 nan 0.000 0.417 230 I N -0.414 120.165 120.570 0.015 0.000 2.353 230 I HA -0.247 3.923 4.170 0.000 0.000 0.248 230 I C 1.642 177.776 176.117 0.029 0.000 1.119 230 I CA 0.836 62.148 61.300 0.019 0.000 1.417 230 I CB -0.709 37.298 38.000 0.011 0.000 1.078 230 I HN 0.218 nan 8.210 nan 0.000 0.421 231 D N 0.794 121.208 120.400 0.024 0.000 2.097 231 D HA -0.213 4.427 4.640 0.000 0.000 0.195 231 D C 2.179 178.516 176.300 0.062 0.000 0.989 231 D CA 1.190 55.206 54.000 0.027 0.000 0.827 231 D CB -0.239 40.563 40.800 0.002 0.000 0.966 231 D HN 0.129 nan 8.370 nan 0.000 0.456 232 R N 0.990 121.528 120.500 0.063 0.000 2.091 232 R HA -0.040 4.300 4.340 0.000 0.000 0.238 232 R C 2.288 178.667 176.300 0.131 0.000 1.136 232 R CA 0.989 57.158 56.100 0.116 0.000 0.959 232 R CB -0.803 29.543 30.300 0.076 0.000 0.856 232 R HN 0.185 nan 8.270 nan 0.000 0.437 233 I N 0.583 121.198 120.570 0.076 0.000 2.315 233 I HA -0.209 3.961 4.170 0.000 0.000 0.248 233 I C 2.208 178.368 176.117 0.071 0.000 1.117 233 I CA 1.518 62.852 61.300 0.056 0.000 1.404 233 I CB -0.355 37.666 38.000 0.034 0.000 1.071 233 I HN 0.318 nan 8.210 nan 0.000 0.419 234 E N 1.000 121.251 120.200 0.085 0.000 2.085 234 E HA -0.311 4.039 4.350 0.000 0.000 0.194 234 E C 2.117 178.805 176.600 0.147 0.000 0.994 234 E CA 1.753 58.208 56.400 0.091 0.000 0.801 234 E CB -0.587 29.158 29.700 0.075 0.000 0.743 234 E HN 0.510 nan 8.360 nan 0.000 0.453 235 Y N 1.499 121.811 120.300 0.020 0.000 2.114 235 Y HA -0.154 4.396 4.550 0.000 0.000 0.284 235 Y C 1.807 177.735 175.900 0.047 0.000 1.143 235 Y CA 2.270 60.387 58.100 0.028 0.000 1.135 235 Y CB -0.754 37.712 38.460 0.010 0.000 0.980 235 Y HN 0.097 nan 8.280 nan 0.000 0.499 236 N N -0.043 118.618 118.700 -0.064 0.000 2.166 236 N HA -0.163 4.578 4.740 0.000 0.000 0.186 236 N C 2.017 177.504 175.510 -0.039 0.000 1.019 236 N CA 1.711 54.657 53.050 -0.174 0.000 0.856 236 N CB -0.631 37.796 38.487 -0.099 0.000 0.993 236 N HN 0.334 nan 8.380 nan 0.000 0.426 237 V N 1.891 121.813 119.914 0.014 0.000 2.427 237 V HA -0.120 4.000 4.120 0.000 0.000 0.248 237 V C 2.258 178.376 176.094 0.041 0.000 1.051 237 V CA 1.300 63.618 62.300 0.031 0.000 1.048 237 V CB -0.296 31.547 31.823 0.034 0.000 0.666 237 V HN 0.195 nan 8.190 nan 0.000 0.456 238 E N -0.445 119.789 120.200 0.057 0.000 2.077 238 E HA -0.216 4.134 4.350 0.000 0.000 0.193 238 E C 2.179 178.806 176.600 0.046 0.000 0.989 238 E CA 1.286 57.724 56.400 0.063 0.000 0.800 238 E CB -0.441 29.324 29.700 0.108 0.000 0.746 238 E HN 0.711 nan 8.360 nan 0.000 0.452 239 H N 0.422 119.451 119.070 -0.069 0.000 2.357 239 H HA 0.013 4.569 4.556 0.000 0.000 0.301 239 H C 1.785 177.106 175.328 -0.012 0.000 1.082 239 H CA 1.647 57.644 56.048 -0.085 0.000 1.342 239 H CB 0.193 29.807 29.762 -0.247 0.000 1.389 239 H HN 0.096 nan 8.280 nan 0.000 0.511 240 A N 0.623 123.478 122.820 0.059 0.000 1.930 240 A HA -0.066 4.254 4.320 0.000 0.000 0.217 240 A C 2.875 180.492 177.584 0.056 0.000 1.175 240 A CA 1.376 53.457 52.037 0.075 0.000 0.627 240 A CB -0.816 18.232 19.000 0.080 0.000 0.815 240 A HN 0.304 nan 8.150 nan 0.000 0.443 241 V N 0.426 120.352 119.914 0.020 0.000 2.307 241 V HA -0.226 3.894 4.120 0.000 0.000 0.245 241 V C 2.410 178.493 176.094 -0.018 0.000 1.045 241 V CA 2.408 64.713 62.300 0.008 0.000 1.024 241 V CB -0.681 31.147 31.823 0.008 0.000 0.651 241 V HN 0.626 nan 8.190 nan 0.000 0.449 242 D N -1.121 119.253 120.400 -0.042 0.000 2.117 242 D HA -0.226 4.414 4.640 0.000 0.000 0.197 242 D C 1.979 178.231 176.300 -0.079 0.000 0.987 242 D CA 1.463 55.425 54.000 -0.063 0.000 0.829 242 D CB -0.191 40.563 40.800 -0.075 0.000 0.961 242 D HN 0.537 nan 8.370 nan 0.000 0.460 243 Y N 0.490 120.643 120.300 -0.245 0.000 2.114 243 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 243 Y C 2.215 178.047 175.900 -0.114 0.000 1.143 243 Y CA 1.770 59.739 58.100 -0.220 0.000 1.135 243 Y CB -0.742 37.539 38.460 -0.298 0.000 0.980 243 Y HN -0.074 nan 8.280 nan 0.000 0.499 244 V N 0.784 120.605 119.914 -0.155 0.000 2.427 244 V HA -0.226 3.894 4.120 0.000 0.000 0.248 244 V C 1.900 177.880 176.094 -0.190 0.000 1.051 244 V CA 2.493 64.663 62.300 -0.216 0.000 1.048 244 V CB -0.406 31.403 31.823 -0.022 0.000 0.666 244 V HN 0.599 nan 8.190 nan 0.000 0.456 245 E N -0.509 119.616 120.200 -0.125 0.000 2.152 245 E HA -0.183 4.167 4.350 0.000 0.000 0.192 245 E C 2.404 178.932 176.600 -0.120 0.000 0.983 245 E CA 0.922 57.264 56.400 -0.097 0.000 0.818 245 E CB -0.140 29.524 29.700 -0.061 0.000 0.758 245 E HN 0.554 nan 8.360 nan 0.000 0.467 246 R N 0.630 121.038 120.500 -0.154 0.000 2.066 246 R HA -0.079 4.261 4.340 0.000 0.000 0.232 246 R C 2.427 178.621 176.300 -0.177 0.000 1.131 246 R CA 1.196 57.208 56.100 -0.146 0.000 0.955 246 R CB -0.305 29.907 30.300 -0.148 0.000 0.851 246 R HN 0.094 nan 8.270 nan 0.000 0.432 247 A N 0.522 123.169 122.820 -0.288 0.000 1.933 247 A HA -0.117 4.203 4.320 0.000 0.000 0.218 247 A C 2.315 179.799 177.584 -0.166 0.000 1.175 247 A CA 1.299 53.173 52.037 -0.272 0.000 0.628 247 A CB -0.525 18.213 19.000 -0.437 0.000 0.814 247 A HN 0.144 nan 8.150 nan 0.000 0.444 248 V N -0.095 119.729 119.914 -0.150 0.000 2.407 248 V HA -0.209 3.911 4.120 0.000 0.000 0.248 248 V C 2.783 178.834 176.094 -0.073 0.000 1.055 248 V CA 2.361 64.604 62.300 -0.095 0.000 1.049 248 V CB -0.493 31.282 31.823 -0.080 0.000 0.662 248 V HN 0.597 nan 8.190 nan 0.000 0.455 249 S N -0.314 115.341 115.700 -0.075 0.000 2.371 249 S HA -0.159 4.311 4.470 0.000 0.000 0.224 249 S C 1.679 176.248 174.600 -0.051 0.000 1.029 249 S CA 1.223 59.389 58.200 -0.056 0.000 0.978 249 S CB -0.360 62.809 63.200 -0.052 0.000 0.833 249 S HN 0.614 nan 8.310 nan 0.000 0.466 250 D N 1.367 121.730 120.400 -0.062 0.000 2.221 250 D HA -0.057 4.583 4.640 0.000 0.000 0.204 250 D C 1.709 177.982 176.300 -0.044 0.000 0.982 250 D CA 1.090 55.059 54.000 -0.051 0.000 0.857 250 D CB -0.457 40.308 40.800 -0.058 0.000 0.934 250 D HN 0.335 nan 8.370 nan 0.000 0.475 251 T N 0.423 114.947 114.554 -0.049 0.000 2.978 251 T HA -0.010 4.340 4.350 0.000 0.000 0.262 251 T C 1.810 176.491 174.700 -0.031 0.000 1.063 251 T CA 0.533 62.610 62.100 -0.039 0.000 1.140 251 T CB 0.251 69.093 68.868 -0.044 0.000 0.886 251 T HN 0.139 nan 8.240 nan 0.000 0.470 252 K N 0.978 121.358 120.400 -0.032 0.000 2.296 252 K HA 0.083 4.403 4.320 0.000 0.000 0.200 252 K C 1.872 178.459 176.600 -0.022 0.000 1.048 252 K CA 0.710 56.981 56.287 -0.026 0.000 0.966 252 K CB 0.110 32.595 32.500 -0.026 0.000 0.754 252 K HN 0.256 nan 8.250 nan 0.000 0.466 253 K N -0.097 120.289 120.400 -0.024 0.000 2.361 253 K HA 0.155 4.475 4.320 0.000 0.000 0.194 253 K C 0.579 177.169 176.600 -0.018 0.000 1.032 253 K CA -0.072 56.203 56.287 -0.020 0.000 1.048 253 K CB 0.977 33.465 32.500 -0.021 0.000 0.842 253 K HN -0.006 nan 8.250 nan 0.000 0.526 254 A N 0.000 122.808 122.820 -0.019 0.000 0.000 254 A HA 0.000 4.320 4.320 0.000 0.000 0.000 254 A CA 0.000 52.027 52.037 -0.016 0.000 0.000 254 A CB 0.000 18.989 19.000 -0.018 0.000 0.000 254 A HN 0.000 nan 8.150 nan 0.000 0.000