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_A DATA FIRST_RESID 190 DATA SEQUENCE QALSEIETRH SEIIKLENSI RELHDMFMDM AMLVESQGEM IDRIEYNVEH DATA SEQUENCE AVDYVERAVS DTKKAVK 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 190 Q HA 0.000 nan 4.340 nan 0.000 0.214 190 Q C 0.000 176.004 176.000 0.006 0.000 1.003 190 Q CA 0.000 55.806 55.803 0.005 0.000 1.022 190 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 191 A N 3.737 126.561 122.820 0.006 0.000 2.555 191 A HA 0.279 4.599 4.320 0.000 0.000 0.233 191 A C -0.054 177.536 177.584 0.009 0.000 1.060 191 A CA 0.131 52.172 52.037 0.007 0.000 0.759 191 A CB 0.077 19.080 19.000 0.006 0.000 0.995 191 A HN 0.648 nan 8.150 nan 0.000 0.506 192 L N 2.260 123.489 121.223 0.011 0.000 2.397 192 L HA 0.284 4.624 4.340 0.000 0.000 0.271 192 L C 1.185 178.064 176.870 0.015 0.000 1.148 192 L CA -0.389 54.460 54.840 0.016 0.000 0.825 192 L CB 0.722 42.792 42.059 0.018 0.000 1.117 192 L HN 0.924 nan 8.230 nan 0.000 0.456 193 S N 1.113 116.823 115.700 0.018 0.000 2.641 193 S HA 0.134 4.604 4.470 0.000 0.000 0.261 193 S C 0.869 175.479 174.600 0.017 0.000 1.257 193 S CA -0.725 57.484 58.200 0.014 0.000 0.983 193 S CB 1.180 64.387 63.200 0.012 0.000 0.990 193 S HN 0.588 nan 8.310 nan 0.000 0.572 194 E N 0.300 120.508 120.200 0.013 0.000 2.051 194 E HA -0.094 4.256 4.350 0.000 0.000 0.192 194 E C 1.843 178.455 176.600 0.020 0.000 0.991 194 E CA 1.014 57.423 56.400 0.014 0.000 0.799 194 E CB -0.477 29.229 29.700 0.009 0.000 0.748 194 E HN 0.733 nan 8.360 nan 0.000 0.449 195 I N 1.235 121.814 120.570 0.016 0.000 2.208 195 I HA -0.294 3.876 4.170 0.000 0.000 0.245 195 I C 2.016 178.158 176.117 0.043 0.000 1.097 195 I CA 1.417 62.727 61.300 0.016 0.000 1.363 195 I CB 0.042 38.039 38.000 -0.004 0.000 1.051 195 I HN 0.106 nan 8.210 nan 0.000 0.413 196 E N -0.337 119.893 120.200 0.050 0.000 2.150 196 E HA -0.185 4.165 4.350 0.000 0.000 0.193 196 E C 1.968 178.621 176.600 0.090 0.000 0.985 196 E CA 1.745 58.199 56.400 0.090 0.000 0.814 196 E CB -0.021 29.718 29.700 0.065 0.000 0.752 196 E HN 0.528 nan 8.360 nan 0.000 0.466 197 T N 0.903 115.489 114.554 0.053 0.000 2.777 197 T HA -0.079 4.271 4.350 0.000 0.000 0.266 197 T C 1.747 176.474 174.700 0.046 0.000 1.040 197 T CA 0.646 62.769 62.100 0.038 0.000 1.141 197 T CB 0.005 68.887 68.868 0.023 0.000 0.868 197 T HN 0.040 nan 8.240 nan 0.000 0.444 198 R N 0.623 121.157 120.500 0.057 0.000 2.096 198 R HA -0.044 4.296 4.340 0.000 0.000 0.235 198 R C 2.225 178.587 176.300 0.103 0.000 1.127 198 R CA 1.232 57.367 56.100 0.059 0.000 0.968 198 R CB -1.017 29.311 30.300 0.046 0.000 0.861 198 R HN 0.648 nan 8.270 nan 0.000 0.440 199 H N 0.003 119.072 119.070 -0.002 0.000 2.321 199 H HA -0.082 4.474 4.556 0.000 0.000 0.300 199 H C 2.171 177.497 175.328 -0.002 0.000 1.087 199 H CA 1.634 57.681 56.048 -0.003 0.000 1.319 199 H CB 0.317 30.078 29.762 -0.002 0.000 1.379 199 H HN 0.134 nan 8.280 nan 0.000 0.501 200 S N 0.037 115.724 115.700 -0.023 0.000 2.359 200 S HA -0.182 4.288 4.470 0.000 0.000 0.224 200 S C 1.887 176.451 174.600 -0.060 0.000 1.035 200 S CA 1.754 59.896 58.200 -0.098 0.000 1.018 200 S CB -0.200 62.974 63.200 -0.043 0.000 0.876 200 S HN 0.568 nan 8.310 nan 0.000 0.448 201 E N 0.035 120.227 120.200 -0.014 0.000 2.058 201 E HA -0.153 4.197 4.350 0.000 0.000 0.194 201 E C 2.027 178.623 176.600 -0.006 0.000 0.997 201 E CA 1.437 57.834 56.400 -0.006 0.000 0.801 201 E CB -0.282 29.423 29.700 0.008 0.000 0.746 201 E HN 0.515 nan 8.360 nan 0.000 0.450 202 I N 1.009 121.584 120.570 0.009 0.000 2.439 202 I HA -0.175 3.995 4.170 0.000 0.000 0.251 202 I C 1.917 178.028 176.117 -0.010 0.000 1.139 202 I CA 0.937 62.246 61.300 0.014 0.000 1.438 202 I CB 0.044 38.073 38.000 0.049 0.000 1.085 202 I HN 0.083 nan 8.210 nan 0.000 0.427 203 I N 0.066 120.604 120.570 -0.053 0.000 2.202 203 I HA -0.312 3.858 4.170 0.000 0.000 0.242 203 I C 2.378 178.463 176.117 -0.053 0.000 1.091 203 I CA 1.270 62.520 61.300 -0.083 0.000 1.368 203 I CB -0.468 37.422 38.000 -0.182 0.000 1.058 203 I HN 0.136 nan 8.210 nan 0.000 0.410 204 K N 0.407 120.778 120.400 -0.048 0.000 2.032 204 K HA -0.240 4.080 4.320 0.000 0.000 0.209 204 K C 2.084 178.673 176.600 -0.018 0.000 1.048 204 K CA 1.419 57.688 56.287 -0.030 0.000 0.927 204 K CB -0.374 32.111 32.500 -0.024 0.000 0.712 204 K HN 0.110 nan 8.250 nan 0.000 0.441 205 L N 1.937 123.152 121.223 -0.014 0.000 2.079 205 L HA -0.212 4.128 4.340 0.000 0.000 0.210 205 L C 2.184 179.050 176.870 -0.007 0.000 1.081 205 L CA 1.810 56.646 54.840 -0.007 0.000 0.752 205 L CB -0.425 41.632 42.059 -0.004 0.000 0.896 205 L HN 0.215 nan 8.230 nan 0.000 0.433 206 E N -0.961 119.232 120.200 -0.011 0.000 2.077 206 E HA -0.230 4.120 4.350 0.000 0.000 0.193 206 E C 1.817 178.412 176.600 -0.008 0.000 0.989 206 E CA 1.177 57.570 56.400 -0.012 0.000 0.800 206 E CB 0.004 29.696 29.700 -0.015 0.000 0.746 206 E HN 0.567 nan 8.360 nan 0.000 0.452 207 N N 0.208 118.902 118.700 -0.010 0.000 2.166 207 N HA -0.098 4.642 4.740 0.000 0.000 0.186 207 N C 1.896 177.410 175.510 0.008 0.000 1.019 207 N CA 1.128 54.176 53.050 -0.003 0.000 0.856 207 N CB -0.272 38.210 38.487 -0.008 0.000 0.993 207 N HN 0.035 nan 8.380 nan 0.000 0.426 208 S N 1.057 116.760 115.700 0.006 0.000 2.355 208 S HA 0.032 4.502 4.470 0.000 0.000 0.222 208 S C 1.933 176.546 174.600 0.023 0.000 1.031 208 S CA 0.497 58.705 58.200 0.013 0.000 0.993 208 S CB -0.001 63.203 63.200 0.008 0.000 0.859 208 S HN 0.210 nan 8.310 nan 0.000 0.453 209 I N 1.771 122.352 120.570 0.017 0.000 2.394 209 I HA -0.076 4.094 4.170 0.000 0.000 0.251 209 I C 2.473 178.621 176.117 0.052 0.000 1.136 209 I CA 1.109 62.425 61.300 0.026 0.000 1.425 209 I CB -1.077 36.926 38.000 0.004 0.000 1.079 209 I HN 0.289 nan 8.210 nan 0.000 0.425 210 R N 1.213 121.736 120.500 0.038 0.000 2.096 210 R HA -0.208 4.132 4.340 0.000 0.000 0.235 210 R C 2.215 178.578 176.300 0.106 0.000 1.127 210 R CA 1.667 57.805 56.100 0.063 0.000 0.968 210 R CB -0.112 30.207 30.300 0.031 0.000 0.861 210 R HN 0.413 nan 8.270 nan 0.000 0.440 211 E N 0.459 120.702 120.200 0.070 0.000 2.047 211 E HA -0.184 4.167 4.350 0.000 0.000 0.191 211 E C 2.070 178.719 176.600 0.081 0.000 0.987 211 E CA 1.103 57.543 56.400 0.066 0.000 0.799 211 E CB -0.067 29.658 29.700 0.041 0.000 0.752 211 E HN 0.391 nan 8.360 nan 0.000 0.449 212 L N 0.649 121.922 121.223 0.083 0.000 2.042 212 L HA -0.235 4.105 4.340 0.000 0.000 0.210 212 L C 2.916 179.864 176.870 0.130 0.000 1.076 212 L CA 1.574 56.468 54.840 0.090 0.000 0.749 212 L CB -0.735 41.366 42.059 0.069 0.000 0.893 212 L HN 0.396 nan 8.230 nan 0.000 0.432 213 H N -0.216 118.885 119.070 0.052 0.000 2.387 213 H HA -0.208 4.348 4.556 0.000 0.000 0.299 213 H C 1.732 177.127 175.328 0.112 0.000 1.090 213 H CA 2.102 58.193 56.048 0.071 0.000 1.332 213 H CB 0.238 30.018 29.762 0.030 0.000 1.386 213 H HN 0.382 nan 8.280 nan 0.000 0.516 214 D N -0.144 120.315 120.400 0.099 0.000 2.123 214 D HA -0.109 4.531 4.640 0.000 0.000 0.200 214 D C 2.526 178.829 176.300 0.006 0.000 0.976 214 D CA 1.017 55.044 54.000 0.044 0.000 0.831 214 D CB 0.003 40.846 40.800 0.073 0.000 0.974 214 D HN 0.334 nan 8.370 nan 0.000 0.469 215 M N -0.832 118.789 119.600 0.035 0.000 2.086 215 M HA -0.073 4.407 4.480 0.000 0.000 0.261 215 M C 1.898 178.201 176.300 0.005 0.000 1.067 215 M CA 1.101 56.414 55.300 0.022 0.000 1.116 215 M CB -0.356 32.271 32.600 0.045 0.000 1.348 215 M HN 0.089 nan 8.290 nan 0.000 0.407 216 F N 0.814 120.707 119.950 -0.096 0.000 2.134 216 F HA -0.225 4.302 4.527 0.000 0.000 0.299 216 F C 2.234 177.949 175.800 -0.142 0.000 1.097 216 F CA 1.377 59.311 58.000 -0.111 0.000 1.264 216 F CB -0.019 38.909 39.000 -0.120 0.000 1.001 216 F HN 0.030 nan 8.300 nan 0.000 0.479 217 M N 0.096 119.663 119.600 -0.055 0.000 2.213 217 M HA -0.179 4.301 4.480 0.000 0.000 0.263 217 M C 1.670 177.893 176.300 -0.130 0.000 1.062 217 M CA 1.241 56.475 55.300 -0.110 0.000 1.105 217 M CB -1.288 31.224 32.600 -0.146 0.000 1.385 217 M HN 0.130 nan 8.290 nan 0.000 0.417 218 D N 0.137 120.468 120.400 -0.116 0.000 2.084 218 D HA -0.114 4.526 4.640 0.000 0.000 0.194 218 D C 2.124 178.338 176.300 -0.144 0.000 0.990 218 D CA 1.265 55.206 54.000 -0.099 0.000 0.826 218 D CB -0.198 40.560 40.800 -0.070 0.000 0.971 218 D HN 0.348 nan 8.370 nan 0.000 0.453 219 M N 0.596 120.068 119.600 -0.213 0.000 2.108 219 M HA -0.138 4.342 4.480 0.000 0.000 0.261 219 M C 2.324 178.454 176.300 -0.285 0.000 1.066 219 M CA 1.393 56.540 55.300 -0.255 0.000 1.107 219 M CB -0.248 32.150 32.600 -0.336 0.000 1.356 219 M HN -0.039 nan 8.290 nan 0.000 0.406 220 A N -0.037 122.556 122.820 -0.378 0.000 1.972 220 A HA -0.151 4.169 4.320 0.000 0.000 0.219 220 A C 2.109 179.612 177.584 -0.136 0.000 1.169 220 A CA 1.550 53.421 52.037 -0.276 0.000 0.635 220 A CB -0.574 18.291 19.000 -0.225 0.000 0.810 220 A HN 0.478 nan 8.150 nan 0.000 0.446 221 M N -0.974 118.558 119.600 -0.114 0.000 2.236 221 M HA 0.034 4.514 4.480 0.000 0.000 0.266 221 M C 1.932 178.192 176.300 -0.067 0.000 1.070 221 M CA 0.966 56.225 55.300 -0.069 0.000 1.137 221 M CB -0.246 32.322 32.600 -0.053 0.000 1.378 221 M HN 0.370 nan 8.290 nan 0.000 0.426 222 L N -0.923 120.250 121.223 -0.083 0.000 2.093 222 L HA -0.161 4.179 4.340 0.000 0.000 0.208 222 L C 2.287 179.117 176.870 -0.066 0.000 1.085 222 L CA 0.684 55.482 54.840 -0.070 0.000 0.755 222 L CB -0.530 41.484 42.059 -0.076 0.000 0.904 222 L HN 0.107 nan 8.230 nan 0.000 0.435 223 V N -0.174 119.690 119.914 -0.084 0.000 2.358 223 V HA -0.275 3.845 4.120 0.000 0.000 0.246 223 V C 2.469 178.535 176.094 -0.046 0.000 1.047 223 V CA 1.883 64.142 62.300 -0.068 0.000 1.035 223 V CB -0.377 31.394 31.823 -0.086 0.000 0.658 223 V HN 0.505 nan 8.190 nan 0.000 0.452 224 E N -0.079 120.093 120.200 -0.045 0.000 2.085 224 E HA -0.256 4.094 4.350 0.000 0.000 0.194 224 E C 2.412 178.996 176.600 -0.026 0.000 0.994 224 E CA 1.566 57.949 56.400 -0.029 0.000 0.801 224 E CB -0.195 29.490 29.700 -0.025 0.000 0.743 224 E HN 0.507 nan 8.360 nan 0.000 0.453 225 S N -0.174 115.508 115.700 -0.031 0.000 2.382 225 S HA -0.200 4.270 4.470 0.000 0.000 0.228 225 S C 1.927 176.512 174.600 -0.024 0.000 1.027 225 S CA 1.476 59.660 58.200 -0.028 0.000 0.991 225 S CB -0.121 63.060 63.200 -0.031 0.000 0.823 225 S HN 0.342 nan 8.310 nan 0.000 0.469 226 Q N -0.179 119.605 119.800 -0.027 0.000 2.119 226 Q HA -0.024 4.316 4.340 0.000 0.000 0.201 226 Q C 2.385 178.376 176.000 -0.015 0.000 0.972 226 Q CA 1.264 57.054 55.803 -0.021 0.000 0.847 226 Q CB -0.568 28.155 28.738 -0.025 0.000 0.903 226 Q HN 0.670 nan 8.270 nan 0.000 0.433 227 G N 1.100 109.891 108.800 -0.015 0.000 2.422 227 G HA2 -0.256 3.704 3.960 0.000 0.000 0.218 227 G HA3 -0.256 3.704 3.960 0.000 0.000 0.218 227 G C 1.067 175.963 174.900 -0.007 0.000 1.146 227 G CA 0.623 45.718 45.100 -0.009 0.000 0.769 227 G HN 0.326 nan 8.290 nan 0.000 0.547 228 E N -0.422 119.770 120.200 -0.013 0.000 2.106 228 E HA -0.069 4.281 4.350 0.000 0.000 0.192 228 E C 2.326 178.918 176.600 -0.013 0.000 0.984 228 E CA 0.772 57.162 56.400 -0.016 0.000 0.806 228 E CB -0.192 29.495 29.700 -0.023 0.000 0.750 228 E HN 0.462 nan 8.360 nan 0.000 0.458 229 M N 0.743 120.337 119.600 -0.011 0.000 2.175 229 M HA -0.139 4.341 4.480 0.000 0.000 0.264 229 M C 2.068 178.371 176.300 0.005 0.000 1.063 229 M CA 1.427 56.723 55.300 -0.006 0.000 1.119 229 M CB 0.064 32.659 32.600 -0.008 0.000 1.377 229 M HN 0.064 nan 8.290 nan 0.000 0.415 230 I N 0.058 120.631 120.570 0.005 0.000 2.315 230 I HA -0.297 3.873 4.170 0.000 0.000 0.248 230 I C 1.674 177.807 176.117 0.027 0.000 1.117 230 I CA 1.021 62.329 61.300 0.014 0.000 1.404 230 I CB -0.683 37.323 38.000 0.009 0.000 1.071 230 I HN 0.281 nan 8.210 nan 0.000 0.419 231 D N 0.835 121.249 120.400 0.023 0.000 2.117 231 D HA -0.137 4.503 4.640 0.000 0.000 0.197 231 D C 2.341 178.680 176.300 0.066 0.000 0.987 231 D CA 1.144 55.166 54.000 0.036 0.000 0.829 231 D CB -0.162 40.644 40.800 0.010 0.000 0.961 231 D HN 0.258 nan 8.370 nan 0.000 0.460 232 R N 0.101 120.625 120.500 0.040 0.000 2.081 232 R HA -0.022 4.318 4.340 0.000 0.000 0.235 232 R C 2.550 178.918 176.300 0.113 0.000 1.131 232 R CA 0.657 56.795 56.100 0.064 0.000 0.960 232 R CB -0.203 30.107 30.300 0.017 0.000 0.856 232 R HN 0.240 nan 8.270 nan 0.000 0.436 233 I N 0.592 121.202 120.570 0.068 0.000 2.179 233 I HA -0.266 3.904 4.170 0.000 0.000 0.242 233 I C 2.713 178.872 176.117 0.070 0.000 1.088 233 I CA 1.131 62.465 61.300 0.056 0.000 1.357 233 I CB -0.388 37.631 38.000 0.031 0.000 1.051 233 I HN 0.214 nan 8.210 nan 0.000 0.409 234 E N 0.821 121.066 120.200 0.076 0.000 2.070 234 E HA -0.302 4.049 4.350 0.000 0.000 0.197 234 E C 2.185 178.848 176.600 0.104 0.000 1.004 234 E CA 1.819 58.265 56.400 0.076 0.000 0.805 234 E CB -0.369 29.376 29.700 0.074 0.000 0.744 234 E HN 0.527 nan 8.360 nan 0.000 0.451 235 Y N 1.647 121.958 120.300 0.017 0.000 2.165 235 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 235 Y C 1.894 177.819 175.900 0.041 0.000 1.155 235 Y CA 2.335 60.451 58.100 0.028 0.000 1.164 235 Y CB -0.393 38.074 38.460 0.013 0.000 0.978 235 Y HN 0.149 nan 8.280 nan 0.000 0.513 236 N N -1.010 117.728 118.700 0.063 0.000 2.216 236 N HA -0.146 4.594 4.740 0.000 0.000 0.183 236 N C 1.699 177.197 175.510 -0.020 0.000 1.017 236 N CA 1.172 54.209 53.050 -0.022 0.000 0.861 236 N CB -0.066 38.433 38.487 0.020 0.000 0.986 236 N HN 0.164 nan 8.380 nan 0.000 0.428 237 V N 1.403 121.317 119.914 0.000 0.000 2.427 237 V HA -0.184 3.936 4.120 0.000 0.000 0.248 237 V C 2.222 178.314 176.094 -0.004 0.000 1.051 237 V CA 1.481 63.783 62.300 0.004 0.000 1.048 237 V CB -0.434 31.395 31.823 0.010 0.000 0.666 237 V HN 0.325 nan 8.190 nan 0.000 0.456 238 E N -0.296 119.888 120.200 -0.027 0.000 2.077 238 E HA -0.292 4.058 4.350 0.000 0.000 0.193 238 E C 2.328 178.893 176.600 -0.059 0.000 0.989 238 E CA 1.350 57.722 56.400 -0.046 0.000 0.800 238 E CB -0.224 29.437 29.700 -0.065 0.000 0.746 238 E HN 0.722 nan 8.360 nan 0.000 0.452 239 H N -0.160 118.783 119.070 -0.212 0.000 2.423 239 H HA -0.008 4.548 4.556 0.000 0.000 0.297 239 H C 1.698 176.987 175.328 -0.066 0.000 1.075 239 H CA 1.513 57.449 56.048 -0.187 0.000 1.342 239 H CB 0.099 29.682 29.762 -0.299 0.000 1.395 239 H HN 0.278 nan 8.280 nan 0.000 0.530 240 A N 0.408 123.283 122.820 0.092 0.000 1.897 240 A HA -0.054 4.266 4.320 0.000 0.000 0.215 240 A C 2.862 180.490 177.584 0.074 0.000 1.181 240 A CA 1.214 53.296 52.037 0.076 0.000 0.620 240 A CB -0.825 18.194 19.000 0.031 0.000 0.821 240 A HN 0.281 nan 8.150 nan 0.000 0.443 241 V N 0.790 120.720 119.914 0.026 0.000 2.343 241 V HA -0.249 3.871 4.120 0.000 0.000 0.247 241 V C 2.114 178.207 176.094 -0.001 0.000 1.051 241 V CA 2.382 64.691 62.300 0.016 0.000 1.036 241 V CB -0.753 31.068 31.823 -0.003 0.000 0.654 241 V HN 0.506 nan 8.190 nan 0.000 0.451 242 D N -1.341 119.032 120.400 -0.044 0.000 2.178 242 D HA -0.191 4.449 4.640 0.000 0.000 0.201 242 D C 1.851 178.112 176.300 -0.065 0.000 0.980 242 D CA 1.371 55.323 54.000 -0.081 0.000 0.842 242 D CB -0.242 40.466 40.800 -0.154 0.000 0.948 242 D HN 0.615 nan 8.370 nan 0.000 0.472 243 Y N 1.468 121.668 120.300 -0.167 0.000 2.114 243 Y HA -0.227 4.323 4.550 0.000 0.000 0.284 243 Y C 2.223 178.083 175.900 -0.068 0.000 1.143 243 Y CA 1.278 59.305 58.100 -0.122 0.000 1.135 243 Y CB -0.310 38.099 38.460 -0.086 0.000 0.980 243 Y HN -0.209 nan 8.280 nan 0.000 0.499 244 V N 1.001 120.982 119.914 0.112 0.000 2.343 244 V HA -0.318 3.802 4.120 0.000 0.000 0.247 244 V C 2.352 178.407 176.094 -0.065 0.000 1.051 244 V CA 2.249 64.566 62.300 0.028 0.000 1.036 244 V CB -0.861 31.009 31.823 0.078 0.000 0.654 244 V HN 0.538 nan 8.190 nan 0.000 0.451 245 E N 0.442 120.611 120.200 -0.053 0.000 2.049 245 E HA -0.308 4.042 4.350 0.000 0.000 0.198 245 E C 2.469 179.012 176.600 -0.096 0.000 1.007 245 E CA 1.833 58.195 56.400 -0.062 0.000 0.809 245 E CB -0.189 29.480 29.700 -0.052 0.000 0.749 245 E HN 0.457 nan 8.360 nan 0.000 0.450 246 R N -0.313 120.105 120.500 -0.137 0.000 2.096 246 R HA -0.179 4.161 4.340 0.000 0.000 0.240 246 R C 2.356 178.551 176.300 -0.175 0.000 1.139 246 R CA 1.463 57.467 56.100 -0.159 0.000 0.952 246 R CB -0.335 29.842 30.300 -0.205 0.000 0.854 246 R HN 0.285 nan 8.270 nan 0.000 0.436 247 A N -0.146 122.529 122.820 -0.240 0.000 1.969 247 A HA -0.074 4.246 4.320 0.000 0.000 0.218 247 A C 2.173 179.689 177.584 -0.113 0.000 1.169 247 A CA 1.151 53.065 52.037 -0.205 0.000 0.635 247 A CB -0.172 18.672 19.000 -0.261 0.000 0.810 247 A HN 0.192 nan 8.150 nan 0.000 0.445 248 V N -0.568 119.291 119.914 -0.090 0.000 2.548 248 V HA -0.151 3.970 4.120 0.000 0.000 0.249 248 V C 2.756 178.818 176.094 -0.052 0.000 1.055 248 V CA 2.082 64.349 62.300 -0.056 0.000 1.065 248 V CB -0.388 31.410 31.823 -0.041 0.000 0.681 248 V HN 0.667 nan 8.190 nan 0.000 0.462 249 S N 0.027 115.690 115.700 -0.062 0.000 2.357 249 S HA -0.193 4.277 4.470 0.000 0.000 0.221 249 S C 1.741 176.310 174.600 -0.051 0.000 1.031 249 S CA 1.650 59.819 58.200 -0.052 0.000 0.982 249 S CB -0.331 62.836 63.200 -0.055 0.000 0.853 249 S HN 0.630 nan 8.310 nan 0.000 0.458 250 D N 0.688 121.049 120.400 -0.064 0.000 2.178 250 D HA -0.023 4.618 4.640 0.000 0.000 0.202 250 D C 1.941 178.214 176.300 -0.046 0.000 0.974 250 D CA 1.213 55.179 54.000 -0.057 0.000 0.841 250 D CB -0.804 39.953 40.800 -0.072 0.000 0.953 250 D HN 0.392 nan 8.370 nan 0.000 0.478 251 T N 0.630 115.155 114.554 -0.047 0.000 2.904 251 T HA -0.058 4.292 4.350 0.000 0.000 0.267 251 T C 1.839 176.523 174.700 -0.027 0.000 1.059 251 T CA 0.838 62.917 62.100 -0.035 0.000 1.137 251 T CB 0.143 68.991 68.868 -0.033 0.000 0.879 251 T HN 0.159 nan 8.240 nan 0.000 0.467 252 K N 0.802 121.185 120.400 -0.028 0.000 2.167 252 K HA 0.084 4.404 4.320 0.000 0.000 0.203 252 K C 2.187 178.774 176.600 -0.021 0.000 1.052 252 K CA 0.742 57.015 56.287 -0.023 0.000 0.956 252 K CB 0.051 32.538 32.500 -0.023 0.000 0.735 252 K HN 0.199 nan 8.250 nan 0.000 0.451 253 K N 0.418 120.803 120.400 -0.024 0.000 2.439 253 K HA 0.009 4.329 4.320 0.000 0.000 0.197 253 K C 1.855 178.444 176.600 -0.019 0.000 1.041 253 K CA 0.638 56.912 56.287 -0.022 0.000 0.970 253 K CB 0.155 32.641 32.500 -0.025 0.000 0.773 253 K HN 0.092 nan 8.250 nan 0.000 0.479 254 A N 0.908 123.716 122.820 -0.020 0.000 2.016 254 A HA -0.055 4.265 4.320 0.000 0.000 0.217 254 A C 2.152 179.728 177.584 -0.013 0.000 1.162 254 A CA 0.692 52.719 52.037 -0.016 0.000 0.662 254 A CB -0.343 18.646 19.000 -0.017 0.000 0.812 254 A HN 0.049 nan 8.150 nan 0.000 0.450 255 V N 0.046 119.951 119.914 -0.013 0.000 2.636 255 V HA -0.179 3.941 4.120 0.000 0.000 0.258 255 V C 1.918 178.006 176.094 -0.010 0.000 1.092 255 V CA 2.169 64.463 62.300 -0.011 0.000 1.110 255 V CB -1.838 29.978 31.823 -0.011 0.000 0.685 255 V HN 0.813 nan 8.190 nan 0.000 0.481 256 K N 0.000 120.394 120.400 -0.010 0.000 2.780 256 K HA 0.000 4.320 4.320 0.000 0.000 0.191 256 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 256 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543