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 1qoh_1_B DATA FIRST_RESID 201 DATA SEQUENCE AXDcAKGKIE FSKYNEDNTF TVKVSGREYW TNRWNLQPLL QSAQLTGMTV DATA SEQUENCE TIISNTcSSG SGFAEVQFN 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 201 A HA 0.000 nan 4.320 nan 0.000 0.000 201 A C 0.000 177.524 177.584 -0.101 0.000 0.000 201 A CA 0.000 51.997 52.037 -0.066 0.000 0.000 201 A CB 0.000 18.969 19.000 -0.052 0.000 0.000 204 c N 1.072 119.545 118.600 -0.212 0.000 2.453 204 c HA 0.527 5.096 4.570 -0.000 0.000 0.277 204 c C 1.222 175.212 174.090 -0.167 0.000 1.262 204 c CA 0.840 57.048 56.329 -0.200 0.000 1.718 204 c CB -0.640 41.654 42.510 -0.359 0.000 2.031 204 c HN 0.686 nan 8.230 nan 0.000 0.480 205 A N -0.598 122.066 122.820 -0.261 0.000 2.606 205 A HA 0.731 5.051 4.320 -0.000 0.000 0.293 205 A C -1.032 176.437 177.584 -0.191 0.000 1.082 205 A CA -0.456 51.481 52.037 -0.166 0.000 0.685 205 A CB 1.150 20.089 19.000 -0.102 0.000 1.284 205 A HN 0.305 nan 8.150 nan 0.000 0.408 206 K N 0.649 120.973 120.400 -0.126 0.000 2.565 206 K HA 0.608 4.927 4.320 -0.000 0.000 0.251 206 K C -0.282 176.268 176.600 -0.084 0.000 0.956 206 K CA 0.293 56.507 56.287 -0.122 0.000 0.809 206 K CB 1.841 34.279 32.500 -0.104 0.000 1.267 206 K HN 2.069 nan 8.250 nan 0.000 0.438 207 G N 2.336 111.087 108.800 -0.083 0.000 2.344 207 G HA2 0.112 4.071 3.960 -0.000 0.000 0.282 207 G HA3 0.112 4.071 3.960 -0.000 0.000 0.282 207 G C -1.709 173.165 174.900 -0.043 0.000 1.281 207 G CA -0.870 44.200 45.100 -0.051 0.000 0.877 207 G HN 0.326 nan 8.290 nan 0.000 0.494 208 K N -0.033 120.353 120.400 -0.022 0.000 2.098 208 K HA 0.524 4.844 4.320 -0.000 0.000 0.257 208 K C 0.160 176.750 176.600 -0.016 0.000 0.999 208 K CA -0.546 55.738 56.287 -0.004 0.000 0.924 208 K CB 1.425 33.931 32.500 0.011 0.000 1.028 208 K HN 0.436 nan 8.250 nan 0.000 0.466 209 I N 2.064 122.636 120.570 0.003 0.000 2.396 209 I HA -0.034 4.136 4.170 -0.000 0.000 0.289 209 I C 1.835 177.947 176.117 -0.009 0.000 1.056 209 I CA 0.184 61.474 61.300 -0.016 0.000 1.365 209 I CB 0.689 38.710 38.000 0.035 0.000 1.407 209 I HN 0.682 nan 8.210 nan 0.000 0.509 210 E N 6.505 126.666 120.200 -0.065 0.000 2.046 210 E HA -0.106 4.244 4.350 -0.000 0.000 0.190 210 E C -0.356 176.312 176.600 0.112 0.000 0.982 210 E CA 1.093 57.492 56.400 -0.001 0.000 0.800 210 E CB 0.401 30.077 29.700 -0.039 0.000 0.756 210 E HN 0.533 nan 8.360 nan 0.000 0.449 211 F N -1.448 118.518 119.950 0.025 0.000 2.719 211 F HA 0.493 5.020 4.527 -0.000 0.000 0.309 211 F C -1.157 174.641 175.800 -0.003 0.000 1.138 211 F CA -1.199 56.813 58.000 0.019 0.000 0.943 211 F CB 0.891 39.895 39.000 0.008 0.000 1.304 211 F HN -0.165 nan 8.300 nan 0.000 0.445 212 S N 1.114 116.994 115.700 0.300 0.000 2.638 212 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 212 S C -1.394 173.251 174.600 0.075 0.000 1.096 212 S CA -0.910 57.306 58.200 0.026 0.000 0.953 212 S CB 2.315 65.498 63.200 -0.028 0.000 1.107 212 S HN 1.039 nan 8.310 nan 0.000 0.503 213 K N 0.774 121.024 120.400 -0.251 0.000 2.588 213 K HA 0.297 4.617 4.320 -0.000 0.000 0.250 213 K C -2.272 174.262 176.600 -0.109 0.000 0.972 213 K CA -0.583 55.672 56.287 -0.053 0.000 0.821 213 K CB 1.545 34.105 32.500 0.101 0.000 1.249 213 K HN 0.770 nan 8.250 nan 0.000 0.442 214 Y N 4.611 124.934 120.300 0.038 0.000 2.365 214 Y HA 0.309 4.859 4.550 -0.000 0.000 0.340 214 Y C -0.419 175.555 175.900 0.123 0.000 1.016 214 Y CA -0.145 58.086 58.100 0.220 0.000 1.196 214 Y CB 0.645 39.293 38.460 0.313 0.000 1.167 214 Y HN 0.553 nan 8.280 nan 0.000 0.509 215 N N 4.506 123.117 118.700 -0.147 0.000 2.476 215 N HA 0.040 4.780 4.740 -0.000 0.000 0.275 215 N C 0.779 176.247 175.510 -0.069 0.000 1.190 215 N CA -0.346 52.659 53.050 -0.074 0.000 0.977 215 N CB 1.133 39.552 38.487 -0.113 0.000 1.200 215 N HN 0.855 nan 8.380 nan 0.000 0.515 216 E N 0.243 120.449 120.200 0.010 0.000 2.204 216 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 216 E C -0.056 176.541 176.600 -0.005 0.000 0.990 216 E CA 1.134 57.560 56.400 0.044 0.000 0.821 216 E CB 0.098 29.815 29.700 0.027 0.000 0.750 216 E HN 0.557 nan 8.360 nan 0.000 0.477 217 D N -0.564 119.793 120.400 -0.073 0.000 2.319 217 D HA -0.066 4.574 4.640 -0.000 0.000 0.230 217 D C -0.008 176.233 176.300 -0.099 0.000 1.094 217 D CA 0.022 53.972 54.000 -0.083 0.000 0.856 217 D CB -0.136 40.591 40.800 -0.121 0.000 0.915 217 D HN 0.079 nan 8.370 nan 0.000 0.517 218 N N -0.581 118.021 118.700 -0.165 0.000 2.878 218 N HA -0.150 4.590 4.740 -0.000 0.000 0.247 218 N C -0.271 175.098 175.510 -0.235 0.000 1.021 218 N CA 1.361 54.258 53.050 -0.255 0.000 0.873 218 N CB -2.067 36.394 38.487 -0.043 0.000 1.128 218 N HN 0.644 nan 8.380 nan 0.000 0.571 219 T N -2.467 111.980 114.554 -0.179 0.000 2.881 219 T HA 0.650 5.000 4.350 -0.000 0.000 0.278 219 T C -0.168 174.556 174.700 0.039 0.000 0.982 219 T CA -0.609 61.495 62.100 0.007 0.000 0.989 219 T CB 1.815 70.699 68.868 0.028 0.000 1.058 219 T HN 0.108 nan 8.240 nan 0.000 0.529 220 F N 0.251 120.224 119.950 0.038 0.000 2.540 220 F HA 0.582 5.109 4.527 0.000 0.000 0.317 220 F C -0.418 175.520 175.800 0.230 0.000 1.104 220 F CA -0.518 57.538 58.000 0.094 0.000 0.913 220 F CB 2.264 41.342 39.000 0.130 0.000 1.170 220 F HN 0.741 nan 8.300 nan 0.000 0.450 221 T N 5.355 119.805 114.554 -0.172 0.000 2.829 221 T HA 0.666 5.016 4.350 -0.000 0.000 0.280 221 T C -1.051 173.555 174.700 -0.158 0.000 0.999 221 T CA -0.575 61.537 62.100 0.021 0.000 0.983 221 T CB 1.463 70.382 68.868 0.084 0.000 0.968 221 T HN 0.552 nan 8.240 nan 0.000 0.446 222 V N 0.619 120.531 119.914 -0.003 0.000 2.876 222 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 222 V C -0.767 175.188 176.094 -0.231 0.000 1.085 222 V CA -1.186 61.037 62.300 -0.127 0.000 0.945 222 V CB 2.032 33.877 31.823 0.037 0.000 1.017 222 V HN 0.794 nan 8.190 nan 0.000 0.428 223 K N 2.495 122.596 120.400 -0.499 0.000 2.307 223 K HA 0.796 5.116 4.320 -0.000 0.000 0.263 223 K C -1.723 174.729 176.600 -0.247 0.000 0.973 223 K CA -0.541 55.458 56.287 -0.480 0.000 0.846 223 K CB 1.873 33.804 32.500 -0.949 0.000 1.100 223 K HN 0.756 nan 8.250 nan 0.000 0.438 224 V N 2.928 122.785 119.914 -0.095 0.000 2.577 224 V HA 0.204 4.324 4.120 -0.000 0.000 0.303 224 V C -0.190 175.898 176.094 -0.011 0.000 1.042 224 V CA -0.831 61.435 62.300 -0.057 0.000 0.872 224 V CB 1.634 33.412 31.823 -0.076 0.000 0.998 224 V HN 0.988 nan 8.190 nan 0.000 0.423 225 S N 3.486 119.170 115.700 -0.026 0.000 3.682 225 S HA -0.186 4.284 4.470 -0.000 0.000 0.354 225 S C 1.440 176.035 174.600 -0.008 0.000 1.034 225 S CA 1.433 59.626 58.200 -0.011 0.000 1.084 225 S CB -1.276 61.922 63.200 -0.004 0.000 0.903 225 S HN 2.379 nan 8.310 nan 0.000 0.470 226 G N -0.112 108.673 108.800 -0.024 0.000 2.196 226 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 226 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 226 G C -0.015 174.852 174.900 -0.055 0.000 0.975 226 G CA 0.908 45.993 45.100 -0.025 0.000 0.648 226 G HN 0.752 nan 8.290 nan 0.000 0.538 227 R N 0.142 120.594 120.500 -0.081 0.000 2.711 227 R HA 0.571 4.911 4.340 -0.000 0.000 0.284 227 R C -0.478 175.607 176.300 -0.359 0.000 0.968 227 R CA -0.751 55.221 56.100 -0.215 0.000 0.924 227 R CB 1.461 31.620 30.300 -0.234 0.000 1.162 227 R HN 0.360 nan 8.270 nan 0.000 0.465 228 E N 1.718 121.638 120.200 -0.465 0.000 2.191 228 E HA 0.319 4.668 4.350 -0.000 0.000 0.278 228 E C -1.232 175.033 176.600 -0.558 0.000 0.972 228 E CA -0.451 55.732 56.400 -0.363 0.000 0.804 228 E CB 1.456 31.079 29.700 -0.128 0.000 1.110 228 E HN 0.360 nan 8.360 nan 0.000 0.394 229 Y N 1.418 121.748 120.300 0.049 0.000 2.524 229 Y HA 0.431 4.981 4.550 -0.000 0.000 0.347 229 Y C -0.554 175.558 175.900 0.355 0.000 1.005 229 Y CA -1.078 57.102 58.100 0.133 0.000 1.025 229 Y CB 1.396 39.834 38.460 -0.035 0.000 1.275 229 Y HN 0.517 nan 8.280 nan 0.000 0.460 230 W N 0.369 121.935 121.300 0.445 0.000 2.882 230 W HA 0.812 5.472 4.660 -0.000 0.000 0.345 230 W C -1.641 174.855 176.519 -0.039 0.000 1.125 230 W CA -1.146 56.338 57.345 0.231 0.000 1.167 230 W CB 1.593 31.108 29.460 0.092 0.000 1.431 230 W HN 0.581 nan 8.180 nan 0.000 0.543 231 T N 0.757 115.316 114.554 0.008 0.000 2.900 231 T HA 0.257 4.606 4.350 -0.000 0.000 0.303 231 T C -0.154 174.620 174.700 0.123 0.000 1.142 231 T CA -0.493 61.387 62.100 -0.367 0.000 1.007 231 T CB 1.085 69.398 68.868 -0.924 0.000 1.156 231 T HN 0.505 nan 8.240 nan 0.000 0.490 232 N N 1.679 120.444 118.700 0.107 0.000 2.204 232 N HA 0.162 4.902 4.740 -0.000 0.000 0.219 232 N C -0.139 175.453 175.510 0.137 0.000 1.151 232 N CA -0.482 52.678 53.050 0.184 0.000 0.867 232 N CB 0.295 38.925 38.487 0.238 0.000 1.043 232 N HN 0.200 nan 8.380 nan 0.000 0.516 233 R N 1.831 122.342 120.500 0.018 0.000 2.308 233 R HA 0.063 4.403 4.340 -0.000 0.000 0.325 233 R C 0.761 177.032 176.300 -0.049 0.000 1.161 233 R CA -0.490 55.592 56.100 -0.030 0.000 1.022 233 R CB -0.533 29.689 30.300 -0.131 0.000 1.091 233 R HN 0.501 nan 8.270 nan 0.000 0.497 234 W N 3.346 124.638 121.300 -0.013 0.000 2.468 234 W HA -0.125 4.535 4.660 -0.000 0.000 0.262 234 W C -0.011 176.488 176.519 -0.034 0.000 1.241 234 W CA 0.195 57.530 57.345 -0.017 0.000 1.232 234 W CB -0.786 28.681 29.460 0.012 0.000 1.124 234 W HN 0.312 nan 8.180 nan 0.000 0.597 235 N N 1.720 119.837 118.700 -0.971 0.000 2.223 235 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 235 N C 1.948 177.251 175.510 -0.346 0.000 1.016 235 N CA 1.882 54.467 53.050 -0.776 0.000 0.863 235 N CB -0.904 37.194 38.487 -0.648 0.000 0.983 235 N HN 0.171 nan 8.380 nan 0.000 0.429 236 L N 0.614 121.700 121.223 -0.228 0.000 2.201 236 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 236 L C 2.181 178.984 176.870 -0.113 0.000 1.105 236 L CA 0.921 55.718 54.840 -0.072 0.000 0.775 236 L CB -0.384 41.687 42.059 0.019 0.000 0.913 236 L HN 0.280 nan 8.230 nan 0.000 0.440 237 Q N 0.227 119.873 119.800 -0.258 0.000 2.029 237 Q HA -0.220 4.119 4.340 -0.000 0.000 0.209 237 Q C -0.462 175.321 176.000 -0.362 0.000 0.999 237 Q CA 2.223 57.663 55.803 -0.605 0.000 0.857 237 Q CB -1.144 27.291 28.738 -0.505 0.000 0.926 237 Q HN 0.444 nan 8.270 nan 0.000 0.415 238 P HA -0.148 nan 4.420 nan 0.000 0.219 238 P C 1.239 178.496 177.300 -0.070 0.000 1.150 238 P CA 1.242 64.287 63.100 -0.092 0.000 0.814 238 P CB -0.069 31.594 31.700 -0.062 0.000 0.787 239 L N -0.959 120.210 121.223 -0.090 0.000 2.017 239 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 239 L C 2.879 179.771 176.870 0.037 0.000 1.073 239 L CA 1.307 56.071 54.840 -0.126 0.000 0.745 239 L CB -1.153 40.804 42.059 -0.171 0.000 0.894 239 L HN -0.106 nan 8.230 nan 0.000 0.432 240 L N -0.514 120.822 121.223 0.189 0.000 2.093 240 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 240 L C 2.759 179.807 176.870 0.296 0.000 1.085 240 L CA 1.203 56.258 54.840 0.358 0.000 0.755 240 L CB -0.448 41.885 42.059 0.456 0.000 0.904 240 L HN 0.390 nan 8.230 nan 0.000 0.435 241 Q N -0.285 119.639 119.800 0.206 0.000 2.079 241 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 241 Q C 2.265 178.349 176.000 0.140 0.000 0.974 241 Q CA 1.818 57.753 55.803 0.220 0.000 0.840 241 Q CB 0.130 28.979 28.738 0.185 0.000 0.898 241 Q HN 0.432 nan 8.270 nan 0.000 0.430 242 S N 0.819 116.564 115.700 0.075 0.000 2.359 242 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 242 S C 2.045 176.682 174.600 0.062 0.000 1.035 242 S CA 1.074 59.297 58.200 0.037 0.000 1.018 242 S CB -0.466 62.717 63.200 -0.029 0.000 0.876 242 S HN 0.585 nan 8.310 nan 0.000 0.448 243 A N 1.426 124.306 122.820 0.100 0.000 1.908 243 A HA -0.253 4.066 4.320 -0.000 0.000 0.218 243 A C 2.159 179.828 177.584 0.140 0.000 1.181 243 A CA 1.964 54.099 52.037 0.163 0.000 0.627 243 A CB -0.807 18.408 19.000 0.358 0.000 0.818 243 A HN 0.596 nan 8.150 nan 0.000 0.445 244 Q N -0.518 119.375 119.800 0.154 0.000 2.079 244 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 244 Q C 2.051 178.113 176.000 0.103 0.000 0.974 244 Q CA 1.394 57.275 55.803 0.131 0.000 0.840 244 Q CB -0.231 28.605 28.738 0.163 0.000 0.898 244 Q HN 0.670 nan 8.270 nan 0.000 0.430 245 L N 0.402 121.684 121.223 0.099 0.000 1.955 245 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 245 L C 2.729 179.635 176.870 0.059 0.000 1.072 245 L CA 2.054 56.939 54.840 0.075 0.000 0.755 245 L CB -0.750 41.348 42.059 0.065 0.000 0.888 245 L HN 0.479 nan 8.230 nan 0.000 0.432 246 T N -3.166 111.420 114.554 0.053 0.000 3.035 246 T HA 0.070 4.419 4.350 -0.000 0.000 0.268 246 T C 1.289 176.015 174.700 0.044 0.000 1.109 246 T CA 0.561 62.686 62.100 0.041 0.000 1.119 246 T CB -0.071 68.815 68.868 0.031 0.000 0.900 246 T HN 0.581 nan 8.240 nan 0.000 0.503 247 G N 1.482 110.315 108.800 0.056 0.000 2.203 247 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 247 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 247 G C -0.079 174.852 174.900 0.052 0.000 1.058 247 G CA -0.046 45.084 45.100 0.050 0.000 0.781 247 G HN 0.555 nan 8.290 nan 0.000 0.496 248 M N 0.444 120.088 119.600 0.073 0.000 2.228 248 M HA 0.353 4.833 4.480 -0.000 0.000 0.326 248 M C 0.743 177.084 176.300 0.068 0.000 1.122 248 M CA 0.254 55.605 55.300 0.085 0.000 1.161 248 M CB 0.649 33.337 32.600 0.147 0.000 1.437 248 M HN 0.110 nan 8.290 nan 0.000 0.465 249 T N 2.318 116.900 114.554 0.046 0.000 2.780 249 T HA 0.437 4.787 4.350 -0.000 0.000 0.294 249 T C -0.329 174.355 174.700 -0.027 0.000 0.949 249 T CA -0.709 61.392 62.100 0.002 0.000 1.074 249 T CB 0.432 69.293 68.868 -0.011 0.000 0.910 249 T HN 0.533 nan 8.240 nan 0.000 0.501 250 V N 1.805 121.665 119.914 -0.090 0.000 2.769 250 V HA 0.860 4.980 4.120 -0.000 0.000 0.312 250 V C -0.290 175.647 176.094 -0.261 0.000 1.058 250 V CA -0.613 61.550 62.300 -0.229 0.000 0.952 250 V CB 2.115 33.778 31.823 -0.266 0.000 1.019 250 V HN 0.758 nan 8.190 nan 0.000 0.445 251 T N 6.313 120.663 114.554 -0.340 0.000 2.815 251 T HA 0.571 4.921 4.350 -0.000 0.000 0.289 251 T C -0.414 174.037 174.700 -0.415 0.000 1.000 251 T CA -0.214 61.701 62.100 -0.309 0.000 0.958 251 T CB 0.829 69.561 68.868 -0.225 0.000 0.944 251 T HN 0.612 nan 8.240 nan 0.000 0.442 252 I N 4.575 124.841 120.570 -0.506 0.000 2.352 252 I HA 0.380 4.550 4.170 -0.000 0.000 0.290 252 I C 0.149 175.953 176.117 -0.521 0.000 1.036 252 I CA -0.609 60.258 61.300 -0.721 0.000 1.336 252 I CB 0.496 37.813 38.000 -1.137 0.000 1.407 252 I HN 0.593 nan 8.210 nan 0.000 0.497 253 I N 5.356 125.701 120.570 -0.375 0.000 2.406 253 I HA 0.464 4.633 4.170 -0.000 0.000 0.290 253 I C 0.238 176.261 176.117 -0.156 0.000 0.999 253 I CA -0.097 61.067 61.300 -0.226 0.000 1.124 253 I CB 1.875 39.785 38.000 -0.150 0.000 1.289 253 I HN 0.601 nan 8.210 nan 0.000 0.441 254 S N 3.508 119.125 115.700 -0.139 0.000 2.636 254 S HA 0.347 4.817 4.470 -0.000 0.000 0.268 254 S C -0.042 174.523 174.600 -0.058 0.000 1.159 254 S CA -0.686 57.466 58.200 -0.080 0.000 0.815 254 S CB 1.450 64.605 63.200 -0.075 0.000 1.130 254 S HN 0.723 nan 8.310 nan 0.000 0.471 255 N N -0.098 118.582 118.700 -0.033 0.000 2.333 255 N HA 0.055 4.794 4.740 -0.000 0.000 0.178 255 N C -0.115 175.393 175.510 -0.004 0.000 1.018 255 N CA 0.968 54.007 53.050 -0.019 0.000 0.882 255 N CB 0.188 38.668 38.487 -0.011 0.000 0.984 255 N HN 0.694 nan 8.380 nan 0.000 0.434 256 T N -1.938 112.621 114.554 0.009 0.000 2.772 256 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 256 T C 0.306 175.048 174.700 0.070 0.000 0.994 256 T CA -0.823 61.299 62.100 0.037 0.000 0.951 256 T CB 1.280 70.177 68.868 0.048 0.000 0.933 256 T HN 0.038 nan 8.240 nan 0.000 0.447 257 c N 2.889 121.534 118.600 0.076 0.000 2.791 257 c HA 0.297 4.867 4.570 -0.000 0.000 0.270 257 c C 1.521 175.741 174.090 0.217 0.000 1.257 257 c CA -0.471 55.944 56.329 0.143 0.000 1.699 257 c CB -1.656 40.889 42.510 0.057 0.000 1.904 257 c HN 1.000 nan 8.230 nan 0.000 0.603 258 S N 0.799 116.572 115.700 0.122 0.000 2.564 258 S HA 0.249 4.718 4.470 -0.000 0.000 0.278 258 S C 0.121 174.700 174.600 -0.036 0.000 1.333 258 S CA -0.097 58.133 58.200 0.050 0.000 1.048 258 S CB 0.782 64.003 63.200 0.035 0.000 0.900 258 S HN 0.419 nan 8.310 nan 0.000 0.505 259 S N 2.164 117.775 115.700 -0.147 0.000 2.573 259 S HA 0.380 4.850 4.470 -0.000 0.000 0.297 259 S C 1.564 176.064 174.600 -0.167 0.000 1.280 259 S CA 0.855 58.863 58.200 -0.320 0.000 1.061 259 S CB -0.808 62.267 63.200 -0.208 0.000 0.812 259 S HN 2.233 nan 8.310 nan 0.000 0.500 260 G N 3.204 111.900 108.800 -0.174 0.000 2.176 260 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 260 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 260 G C 0.203 175.269 174.900 0.276 0.000 0.986 260 G CA 0.183 45.336 45.100 0.088 0.000 0.643 260 G HN 0.931 nan 8.290 nan 0.000 0.522 261 S N 0.258 116.039 115.700 0.135 0.000 2.617 261 S HA 0.627 5.096 4.470 -0.000 0.000 0.269 261 S C 0.933 175.413 174.600 -0.200 0.000 1.292 261 S CA 0.126 58.412 58.200 0.144 0.000 1.010 261 S CB 1.506 64.799 63.200 0.155 0.000 0.944 261 S HN 1.221 nan 8.310 nan 0.000 0.536 262 G N 0.363 108.831 108.800 -0.554 0.000 2.504 262 G HA2 0.636 4.596 3.960 -0.000 0.000 0.288 262 G HA3 0.636 4.596 3.960 -0.000 0.000 0.288 262 G C -0.885 173.730 174.900 -0.475 0.000 1.182 262 G CA -0.588 43.691 45.100 -1.368 0.000 0.894 262 G HN 0.603 nan 8.290 nan 0.000 0.521 263 F N -1.912 117.689 119.950 -0.582 0.000 2.654 263 F HA 0.710 5.237 4.527 -0.000 0.000 0.308 263 F C -0.033 175.627 175.800 -0.235 0.000 1.108 263 F CA -1.000 56.805 58.000 -0.324 0.000 0.957 263 F CB 1.839 40.663 39.000 -0.294 0.000 1.309 263 F HN 0.686 nan 8.300 nan 0.000 0.446 264 A N 1.352 124.100 122.820 -0.121 0.000 2.674 264 A HA 0.434 4.754 4.320 -0.000 0.000 0.274 264 A C -0.526 177.060 177.584 0.004 0.000 1.065 264 A CA -0.051 51.889 52.037 -0.162 0.000 0.978 264 A CB -0.128 18.788 19.000 -0.140 0.000 1.242 264 A HN 0.781 nan 8.150 nan 0.000 0.583 265 E N -0.187 120.091 120.200 0.130 0.000 2.275 265 E HA 0.562 4.912 4.350 -0.000 0.000 0.270 265 E C -1.903 174.721 176.600 0.040 0.000 0.882 265 E CA -0.463 55.973 56.400 0.060 0.000 0.758 265 E CB 2.599 32.298 29.700 -0.003 0.000 1.195 265 E HN 0.306 nan 8.360 nan 0.000 0.419 266 V N 3.616 123.501 119.914 -0.049 0.000 2.969 266 V HA 0.381 4.501 4.120 -0.000 0.000 0.304 266 V C -1.808 174.058 176.094 -0.379 0.000 1.192 266 V CA -0.448 61.690 62.300 -0.269 0.000 0.962 266 V CB 2.023 33.653 31.823 -0.323 0.000 1.045 266 V HN 0.777 nan 8.190 nan 0.000 0.428 267 Q N 4.070 123.616 119.800 -0.424 0.000 2.293 267 Q HA 0.600 4.940 4.340 -0.000 0.000 0.261 267 Q C -1.912 173.845 176.000 -0.404 0.000 0.960 267 Q CA -0.606 55.024 55.803 -0.289 0.000 0.882 267 Q CB 1.718 30.366 28.738 -0.151 0.000 1.275 267 Q HN 0.723 nan 8.270 nan 0.000 0.445 268 F N 2.868 122.800 119.950 -0.030 0.000 2.427 268 F HA 0.487 5.014 4.527 -0.000 0.000 0.346 268 F C 0.438 176.224 175.800 -0.023 0.000 1.120 268 F CA -0.596 57.389 58.000 -0.024 0.000 1.033 268 F CB 1.174 40.165 39.000 -0.014 0.000 1.126 268 F HN 0.430 nan 8.300 nan 0.000 0.462 269 N N 0.000 118.783 118.700 0.138 0.000 1.763 269 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 269 N CA 0.000 53.094 53.050 0.073 0.000 0.885 269 N CB 0.000 38.501 38.487 0.024 0.000 1.341 269 N HN 0.000 nan 8.380 nan 0.000 0.667