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 1wp7_1_A DATA FIRST_RESID 143 DATA SEQUENCE NINKLKSSIE STNEAVVKLQ ETAEKTVYVL TALQXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXDISSQISS MNQSLQQSKD YIKEAQRLLD TV 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 143 N HA 0.000 nan 4.740 nan 0.000 0.220 143 N C 0.000 175.510 175.510 0.001 0.000 1.280 143 N CA 0.000 53.051 53.050 0.001 0.000 0.885 143 N CB 0.000 38.488 38.487 0.001 0.000 1.341 144 I N 1.207 121.778 120.570 0.000 0.000 2.193 144 I HA -0.123 4.070 4.170 0.038 0.000 0.240 144 I C 1.335 177.452 176.117 -0.001 0.000 1.084 144 I CA 1.242 62.542 61.300 -0.001 0.000 1.365 144 I CB -0.267 37.732 38.000 -0.001 0.000 1.064 144 I HN 0.204 nan 8.210 nan 0.000 0.410 145 N N 0.788 119.488 118.700 -0.000 0.000 2.205 145 N HA -0.195 4.568 4.740 0.038 0.000 0.186 145 N C 1.727 177.238 175.510 0.001 0.000 1.015 145 N CA 0.977 54.027 53.050 -0.000 0.000 0.862 145 N CB -0.033 38.454 38.487 0.001 0.000 0.986 145 N HN 0.364 nan 8.380 nan 0.000 0.429 146 K N 0.998 121.399 120.400 0.002 0.000 2.001 146 K HA -0.049 4.294 4.320 0.038 0.000 0.208 146 K C 2.070 178.672 176.600 0.003 0.000 1.048 146 K CA 0.859 57.148 56.287 0.003 0.000 0.932 146 K CB -0.195 32.308 32.500 0.004 0.000 0.715 146 K HN 0.098 nan 8.250 nan 0.000 0.437 147 L N 1.435 122.658 121.223 0.001 0.000 2.012 147 L HA -0.247 4.116 4.340 0.038 0.000 0.210 147 L C 2.637 179.506 176.870 -0.002 0.000 1.073 147 L CA 1.465 56.305 54.840 0.000 0.000 0.748 147 L CB -0.369 41.689 42.059 -0.001 0.000 0.891 147 L HN 0.191 nan 8.230 nan 0.000 0.431 148 K N -0.566 119.832 120.400 -0.003 0.000 2.032 148 K HA -0.233 4.110 4.320 0.038 0.000 0.209 148 K C 2.345 178.941 176.600 -0.007 0.000 1.048 148 K CA 1.898 58.181 56.287 -0.006 0.000 0.927 148 K CB -0.216 32.280 32.500 -0.006 0.000 0.712 148 K HN 0.081 nan 8.250 nan 0.000 0.441 149 S N -0.266 115.433 115.700 -0.003 0.000 2.419 149 S HA -0.116 4.377 4.470 0.038 0.000 0.233 149 S C 1.970 176.571 174.600 0.002 0.000 1.016 149 S CA 1.541 59.741 58.200 -0.000 0.000 0.974 149 S CB -0.350 62.853 63.200 0.005 0.000 0.786 149 S HN 0.478 nan 8.310 nan 0.000 0.492 150 S N 0.622 116.324 115.700 0.002 0.000 2.357 150 S HA 0.074 4.567 4.470 0.038 0.000 0.221 150 S C 1.739 176.338 174.600 -0.002 0.000 1.031 150 S CA 1.055 59.258 58.200 0.006 0.000 0.982 150 S CB -0.392 62.812 63.200 0.006 0.000 0.853 150 S HN 0.599 nan 8.310 nan 0.000 0.458 151 I N 1.351 121.916 120.570 -0.009 0.000 2.286 151 I HA -0.159 4.034 4.170 0.038 0.000 0.248 151 I C 2.484 178.580 176.117 -0.034 0.000 1.115 151 I CA 1.282 62.571 61.300 -0.018 0.000 1.392 151 I CB -0.485 37.505 38.000 -0.017 0.000 1.065 151 I HN 0.400 nan 8.210 nan 0.000 0.418 152 E N 0.694 120.871 120.200 -0.037 0.000 2.058 152 E HA -0.201 4.172 4.350 0.038 0.000 0.194 152 E C 2.333 178.871 176.600 -0.104 0.000 0.997 152 E CA 1.785 58.148 56.400 -0.063 0.000 0.801 152 E CB -0.097 29.575 29.700 -0.047 0.000 0.746 152 E HN 0.364 nan 8.360 nan 0.000 0.450 153 S N 0.137 115.799 115.700 -0.065 0.000 2.383 153 S HA -0.117 4.376 4.470 0.038 0.000 0.227 153 S C 2.093 176.651 174.600 -0.070 0.000 1.026 153 S CA 1.272 59.433 58.200 -0.065 0.000 0.981 153 S CB -0.254 62.984 63.200 0.063 0.000 0.818 153 S HN 0.281 nan 8.310 nan 0.000 0.472 154 T N 3.126 117.658 114.554 -0.036 0.000 2.652 154 T HA -0.099 4.274 4.350 0.038 0.000 0.267 154 T C 1.768 176.433 174.700 -0.059 0.000 1.039 154 T CA 1.334 63.420 62.100 -0.023 0.000 1.153 154 T CB -0.515 68.345 68.868 -0.014 0.000 0.863 154 T HN 0.319 nan 8.240 nan 0.000 0.428 155 N N 1.119 119.769 118.700 -0.082 0.000 2.104 155 N HA -0.103 4.660 4.740 0.038 0.000 0.190 155 N C 1.912 177.329 175.510 -0.156 0.000 1.024 155 N CA 0.950 53.942 53.050 -0.096 0.000 0.853 155 N CB -0.364 38.071 38.487 -0.087 0.000 1.008 155 N HN 0.410 nan 8.380 nan 0.000 0.424 156 E N 0.856 120.879 120.200 -0.294 0.000 2.085 156 E HA -0.090 4.283 4.350 0.038 0.000 0.194 156 E C 1.863 178.263 176.600 -0.333 0.000 0.994 156 E CA 0.894 56.967 56.400 -0.544 0.000 0.801 156 E CB -0.227 28.685 29.700 -1.313 0.000 0.743 156 E HN 0.356 nan 8.360 nan 0.000 0.453 157 A N 0.862 123.599 122.820 -0.137 0.000 1.933 157 A HA -0.124 4.219 4.320 0.038 0.000 0.218 157 A C 2.582 180.187 177.584 0.036 0.000 1.175 157 A CA 1.278 53.367 52.037 0.086 0.000 0.628 157 A CB -0.517 18.548 19.000 0.107 0.000 0.814 157 A HN 0.130 nan 8.150 nan 0.000 0.444 158 V N -0.397 119.509 119.914 -0.013 0.000 2.358 158 V HA -0.214 3.929 4.120 0.038 0.000 0.246 158 V C 2.546 178.636 176.094 -0.007 0.000 1.047 158 V CA 1.879 64.174 62.300 -0.008 0.000 1.035 158 V CB -0.832 30.979 31.823 -0.020 0.000 0.658 158 V HN 0.362 nan 8.190 nan 0.000 0.452 159 V N -0.239 119.657 119.914 -0.030 0.000 2.392 159 V HA -0.243 3.900 4.120 0.038 0.000 0.249 159 V C 2.593 178.695 176.094 0.014 0.000 1.059 159 V CA 1.725 64.013 62.300 -0.020 0.000 1.051 159 V CB -0.709 31.084 31.823 -0.050 0.000 0.658 159 V HN 0.456 nan 8.190 nan 0.000 0.455 160 K N -0.276 120.152 120.400 0.045 0.000 2.155 160 K HA 0.034 4.377 4.320 0.038 0.000 0.203 160 K C 2.007 178.639 176.600 0.053 0.000 1.052 160 K CA 1.033 57.367 56.287 0.078 0.000 0.948 160 K CB -0.432 32.162 32.500 0.156 0.000 0.728 160 K HN 0.406 nan 8.250 nan 0.000 0.448 161 L N 0.870 122.118 121.223 0.042 0.000 2.109 161 L HA -0.163 4.200 4.340 0.038 0.000 0.207 161 L C 2.479 179.364 176.870 0.025 0.000 1.086 161 L CA 1.036 55.895 54.840 0.032 0.000 0.760 161 L CB -0.281 41.794 42.059 0.027 0.000 0.910 161 L HN 0.216 nan 8.230 nan 0.000 0.437 162 Q N -0.108 119.704 119.800 0.019 0.000 2.084 162 Q HA -0.250 4.113 4.340 0.038 0.000 0.202 162 Q C 2.033 178.043 176.000 0.017 0.000 0.978 162 Q CA 1.627 57.439 55.803 0.015 0.000 0.844 162 Q CB -0.132 28.610 28.738 0.007 0.000 0.898 162 Q HN 0.539 nan 8.270 nan 0.000 0.426 163 E N -0.092 120.119 120.200 0.019 0.000 2.106 163 E HA -0.132 4.241 4.350 0.038 0.000 0.192 163 E C 2.004 178.615 176.600 0.020 0.000 0.984 163 E CA 1.440 57.850 56.400 0.016 0.000 0.806 163 E CB 0.059 29.771 29.700 0.020 0.000 0.750 163 E HN 0.296 nan 8.360 nan 0.000 0.458 164 T N 0.759 115.328 114.554 0.025 0.000 2.777 164 T HA -0.133 4.240 4.350 0.038 0.000 0.266 164 T C 1.989 176.707 174.700 0.030 0.000 1.040 164 T CA 1.153 63.270 62.100 0.027 0.000 1.141 164 T CB -0.181 68.704 68.868 0.028 0.000 0.868 164 T HN 0.235 nan 8.240 nan 0.000 0.444 165 A N 2.248 125.085 122.820 0.028 0.000 1.902 165 A HA -0.156 4.187 4.320 0.038 0.000 0.217 165 A C 2.256 179.863 177.584 0.038 0.000 1.181 165 A CA 1.778 53.833 52.037 0.030 0.000 0.623 165 A CB -0.560 18.454 19.000 0.023 0.000 0.818 165 A HN 0.769 nan 8.150 nan 0.000 0.443 166 E N 0.307 120.528 120.200 0.034 0.000 2.110 166 E HA -0.230 4.143 4.350 0.038 0.000 0.193 166 E C 1.746 178.387 176.600 0.069 0.000 0.988 166 E CA 1.410 57.835 56.400 0.042 0.000 0.804 166 E CB -0.340 29.374 29.700 0.023 0.000 0.745 166 E HN 0.601 nan 8.360 nan 0.000 0.458 167 K N 0.493 120.927 120.400 0.057 0.000 2.148 167 K HA -0.035 4.308 4.320 0.038 0.000 0.204 167 K C 2.229 178.906 176.600 0.129 0.000 1.050 167 K CA 1.638 57.978 56.287 0.088 0.000 0.942 167 K CB -0.078 32.453 32.500 0.051 0.000 0.724 167 K HN 0.106 nan 8.250 nan 0.000 0.446 168 T N 0.946 115.549 114.554 0.082 0.000 2.708 168 T HA -0.119 4.254 4.350 0.038 0.000 0.266 168 T C 1.979 176.719 174.700 0.067 0.000 1.037 168 T CA 1.285 63.423 62.100 0.064 0.000 1.146 168 T CB -0.212 68.681 68.868 0.041 0.000 0.865 168 T HN -0.062 nan 8.240 nan 0.000 0.435 169 V N 0.510 120.468 119.914 0.073 0.000 2.392 169 V HA -0.199 3.944 4.120 0.038 0.000 0.249 169 V C 2.018 178.160 176.094 0.080 0.000 1.059 169 V CA 1.704 64.043 62.300 0.064 0.000 1.051 169 V CB -0.716 31.147 31.823 0.066 0.000 0.658 169 V HN 0.512 nan 8.190 nan 0.000 0.455 170 Y N 0.436 120.738 120.300 0.003 0.000 2.163 170 Y HA -0.173 4.380 4.550 0.005 0.000 0.288 170 Y C 2.371 178.273 175.900 0.003 0.000 1.136 170 Y CA 1.772 59.874 58.100 0.003 0.000 1.147 170 Y CB -0.229 38.233 38.460 0.003 0.000 0.987 170 Y HN 0.043 nan 8.280 nan 0.000 0.509 171 V N 0.370 120.299 119.914 0.025 0.000 2.358 171 V HA -0.307 3.836 4.120 0.038 0.000 0.246 171 V C 2.427 178.468 176.094 -0.088 0.000 1.047 171 V CA 1.910 64.180 62.300 -0.050 0.000 1.035 171 V CB -0.755 31.091 31.823 0.037 0.000 0.658 171 V HN 0.422 nan 8.190 nan 0.000 0.452 172 L N -0.452 120.742 121.223 -0.048 0.000 2.046 172 L HA -0.180 4.183 4.340 0.038 0.000 0.208 172 L C 2.637 179.461 176.870 -0.076 0.000 1.077 172 L CA 1.900 56.713 54.840 -0.045 0.000 0.747 172 L CB -0.962 41.085 42.059 -0.019 0.000 0.896 172 L HN 0.347 nan 8.230 nan 0.000 0.432 173 T N -0.082 114.407 114.554 -0.109 0.000 2.643 173 T HA -0.211 4.162 4.350 0.038 0.000 0.264 173 T C 2.033 176.631 174.700 -0.171 0.000 1.045 173 T CA 1.477 63.499 62.100 -0.130 0.000 1.155 173 T CB -0.321 68.455 68.868 -0.153 0.000 0.863 173 T HN 0.455 nan 8.240 nan 0.000 0.420 174 A N 1.494 124.146 122.820 -0.281 0.000 1.927 174 A HA -0.053 4.290 4.320 0.038 0.000 0.220 174 A C 1.696 179.200 177.584 -0.134 0.000 1.185 174 A CA 1.250 53.135 52.037 -0.253 0.000 0.639 174 A CB -1.094 17.705 19.000 -0.335 0.000 0.820 174 A HN 0.549 nan 8.150 nan 0.000 0.451 175 L N 0.042 121.204 121.223 -0.103 0.000 3.053 175 L HA 0.003 4.366 4.340 0.038 0.000 0.244 175 L C 0.315 177.154 176.870 -0.051 0.000 1.430 175 L CA 0.191 54.994 54.840 -0.062 0.000 1.143 175 L CB -1.085 40.947 42.059 -0.045 0.000 1.539 175 L HN 0.557 nan 8.230 nan 0.000 0.442 456 I N 2.752 123.356 120.570 0.056 0.000 2.335 456 I HA -0.195 3.998 4.170 0.038 0.000 0.251 456 I C 2.643 178.788 176.117 0.048 0.000 1.129 456 I CA 2.043 63.376 61.300 0.053 0.000 1.402 456 I CB -1.006 37.005 38.000 0.020 0.000 1.069 456 I HN 0.257 nan 8.210 nan 0.000 0.424 457 S N 0.170 115.891 115.700 0.035 0.000 2.428 457 S HA -0.109 4.384 4.470 0.038 0.000 0.230 457 S C 2.123 176.741 174.600 0.030 0.000 1.014 457 S CA 1.019 59.235 58.200 0.027 0.000 0.957 457 S CB -0.519 62.692 63.200 0.019 0.000 0.784 457 S HN 0.548 nan 8.310 nan 0.000 0.499 458 S N 1.444 117.166 115.700 0.036 0.000 2.406 458 S HA -0.061 4.432 4.470 0.038 0.000 0.228 458 S C 2.001 176.623 174.600 0.036 0.000 1.020 458 S CA 0.441 58.659 58.200 0.030 0.000 0.965 458 S CB -0.511 62.707 63.200 0.029 0.000 0.798 458 S HN 0.432 nan 8.310 nan 0.000 0.488 459 Q N 1.382 121.219 119.800 0.062 0.000 2.079 459 Q HA 0.128 4.491 4.340 0.038 0.000 0.200 459 Q C 2.363 178.397 176.000 0.056 0.000 0.974 459 Q CA 1.254 57.103 55.803 0.076 0.000 0.840 459 Q CB -0.653 28.183 28.738 0.163 0.000 0.898 459 Q HN 0.617 nan 8.270 nan 0.000 0.430 460 I N 0.565 121.164 120.570 0.049 0.000 2.226 460 I HA -0.265 3.928 4.170 0.038 0.000 0.245 460 I C 2.560 178.692 176.117 0.025 0.000 1.100 460 I CA 1.152 62.473 61.300 0.035 0.000 1.374 460 I CB -0.362 37.654 38.000 0.028 0.000 1.057 460 I HN 0.156 nan 8.210 nan 0.000 0.413 461 S N -0.077 115.636 115.700 0.021 0.000 2.383 461 S HA -0.243 4.250 4.470 0.038 0.000 0.229 461 S C 2.252 176.859 174.600 0.011 0.000 1.030 461 S CA 2.134 60.342 58.200 0.014 0.000 1.002 461 S CB -0.282 62.925 63.200 0.011 0.000 0.829 461 S HN 0.468 nan 8.310 nan 0.000 0.467 462 S N 0.311 116.019 115.700 0.013 0.000 2.383 462 S HA -0.003 4.490 4.470 0.038 0.000 0.227 462 S C 1.955 176.562 174.600 0.011 0.000 1.026 462 S CA 1.337 59.542 58.200 0.007 0.000 0.981 462 S CB -0.400 62.801 63.200 0.001 0.000 0.818 462 S HN 0.630 nan 8.310 nan 0.000 0.472 463 M N 1.312 120.923 119.600 0.019 0.000 2.159 463 M HA -0.074 4.429 4.480 0.038 0.000 0.263 463 M C 1.856 178.166 176.300 0.016 0.000 1.063 463 M CA 1.168 56.481 55.300 0.022 0.000 1.110 463 M CB -0.630 31.987 32.600 0.028 0.000 1.374 463 M HN 0.274 nan 8.290 nan 0.000 0.411 464 N N 0.332 119.040 118.700 0.013 0.000 2.244 464 N HA -0.162 4.601 4.740 0.038 0.000 0.183 464 N C 1.700 177.212 175.510 0.003 0.000 1.016 464 N CA 1.140 54.195 53.050 0.008 0.000 0.866 464 N CB -0.281 38.209 38.487 0.005 0.000 0.980 464 N HN 0.360 nan 8.380 nan 0.000 0.430 465 Q N 1.286 121.088 119.800 0.003 0.000 1.993 465 Q HA -0.075 4.288 4.340 0.038 0.000 0.202 465 Q C 1.978 177.978 176.000 0.000 0.000 0.984 465 Q CA 2.402 58.204 55.803 -0.002 0.000 0.837 465 Q CB -0.512 28.225 28.738 -0.001 0.000 0.902 465 Q HN 0.381 nan 8.270 nan 0.000 0.423 466 S N -0.299 115.407 115.700 0.011 0.000 2.423 466 S HA -0.101 4.392 4.470 0.038 0.000 0.231 466 S C 1.792 176.411 174.600 0.030 0.000 1.014 466 S CA 0.968 59.183 58.200 0.026 0.000 0.965 466 S CB -0.422 62.796 63.200 0.031 0.000 0.785 466 S HN 0.402 nan 8.310 nan 0.000 0.495 467 L N 1.182 122.417 121.223 0.020 0.000 2.217 467 L HA 0.159 4.522 4.340 0.038 0.000 0.211 467 L C 2.503 179.379 176.870 0.010 0.000 1.107 467 L CA 1.590 56.443 54.840 0.021 0.000 0.783 467 L CB -0.872 41.197 42.059 0.016 0.000 0.919 467 L HN 0.280 nan 8.230 nan 0.000 0.442 468 Q N -0.405 119.392 119.800 -0.005 0.000 2.049 468 Q HA -0.167 4.196 4.340 0.038 0.000 0.198 468 Q C 2.174 178.143 176.000 -0.051 0.000 0.971 468 Q CA 1.785 57.573 55.803 -0.024 0.000 0.833 468 Q CB -0.208 28.512 28.738 -0.030 0.000 0.896 468 Q HN 0.646 nan 8.270 nan 0.000 0.434 469 Q N -0.623 119.141 119.800 -0.059 0.000 2.084 469 Q HA -0.150 4.213 4.340 0.038 0.000 0.202 469 Q C 2.196 178.152 176.000 -0.073 0.000 0.978 469 Q CA 1.500 57.219 55.803 -0.141 0.000 0.844 469 Q CB -0.332 28.357 28.738 -0.082 0.000 0.898 469 Q HN 0.348 nan 8.270 nan 0.000 0.426 470 S N 0.702 116.442 115.700 0.066 0.000 2.359 470 S HA -0.199 4.294 4.470 0.038 0.000 0.224 470 S C 1.750 176.407 174.600 0.095 0.000 1.035 470 S CA 1.487 59.773 58.200 0.144 0.000 1.018 470 S CB 0.016 63.273 63.200 0.095 0.000 0.876 470 S HN 0.241 nan 8.310 nan 0.000 0.448 471 K N 0.365 120.783 120.400 0.031 0.000 2.097 471 K HA -0.064 4.279 4.320 0.038 0.000 0.206 471 K C 1.759 178.357 176.600 -0.004 0.000 1.049 471 K CA 1.528 57.825 56.287 0.016 0.000 0.933 471 K CB -0.195 32.306 32.500 0.001 0.000 0.717 471 K HN 0.346 nan 8.250 nan 0.000 0.442 472 D N -0.026 120.335 120.400 -0.065 0.000 2.117 472 D HA -0.135 4.528 4.640 0.038 0.000 0.198 472 D C 1.709 177.963 176.300 -0.075 0.000 0.982 472 D CA 1.220 55.150 54.000 -0.117 0.000 0.828 472 D CB -0.263 40.396 40.800 -0.235 0.000 0.967 472 D HN 0.270 nan 8.370 nan 0.000 0.464 473 Y N 0.634 120.934 120.300 -0.000 0.000 2.133 473 Y HA -0.095 4.475 4.550 0.034 0.000 0.287 473 Y C 2.493 178.393 175.900 0.000 0.000 1.134 473 Y CA 0.399 58.498 58.100 -0.000 0.000 1.133 473 Y CB -0.089 38.371 38.460 -0.000 0.000 0.987 473 Y HN -0.081 nan 8.280 nan 0.000 0.502 474 I N 0.173 120.846 120.570 0.171 0.000 2.361 474 I HA -0.281 3.912 4.170 0.038 0.000 0.251 474 I C 1.892 178.047 176.117 0.064 0.000 1.133 474 I CA 1.264 62.620 61.300 0.094 0.000 1.413 474 I CB -0.080 37.959 38.000 0.065 0.000 1.073 474 I HN 0.133 nan 8.210 nan 0.000 0.424 475 K N 0.562 120.992 120.400 0.051 0.000 2.211 475 K HA -0.206 4.137 4.320 0.038 0.000 0.203 475 K C 1.872 178.493 176.600 0.035 0.000 1.050 475 K CA 1.061 57.365 56.287 0.029 0.000 0.945 475 K CB -0.224 32.283 32.500 0.011 0.000 0.732 475 K HN 0.359 nan 8.250 nan 0.000 0.451 476 E N 1.012 121.247 120.200 0.057 0.000 2.046 476 E HA -0.020 4.353 4.350 0.038 0.000 0.190 476 E C 1.775 178.409 176.600 0.057 0.000 0.982 476 E CA 1.339 57.776 56.400 0.063 0.000 0.800 476 E CB -0.194 29.572 29.700 0.109 0.000 0.756 476 E HN 0.157 nan 8.360 nan 0.000 0.449 477 A N 0.629 123.487 122.820 0.064 0.000 1.883 477 A HA -0.267 4.076 4.320 0.038 0.000 0.217 477 A C 2.190 179.791 177.584 0.029 0.000 1.186 477 A CA 1.924 53.986 52.037 0.042 0.000 0.624 477 A CB -0.708 18.315 19.000 0.038 0.000 0.822 477 A HN 0.378 nan 8.150 nan 0.000 0.444 478 Q N -1.106 118.712 119.800 0.029 0.000 2.061 478 Q HA -0.212 4.151 4.340 0.038 0.000 0.204 478 Q C 2.441 178.451 176.000 0.017 0.000 0.984 478 Q CA 1.736 57.551 55.803 0.020 0.000 0.846 478 Q CB -0.225 28.525 28.738 0.019 0.000 0.902 478 Q HN 0.670 nan 8.270 nan 0.000 0.421 479 R N 0.613 121.124 120.500 0.019 0.000 2.073 479 R HA -0.131 4.232 4.340 0.038 0.000 0.234 479 R C 2.276 178.585 176.300 0.014 0.000 1.134 479 R CA 1.101 57.210 56.100 0.015 0.000 0.952 479 R CB -0.237 30.072 30.300 0.015 0.000 0.850 479 R HN 0.248 nan 8.270 nan 0.000 0.433 480 L N 0.550 121.784 121.223 0.018 0.000 2.046 480 L HA -0.216 4.147 4.340 0.038 0.000 0.208 480 L C 2.428 179.305 176.870 0.012 0.000 1.077 480 L CA 0.732 55.581 54.840 0.016 0.000 0.747 480 L CB -0.339 41.731 42.059 0.019 0.000 0.896 480 L HN 0.282 nan 8.230 nan 0.000 0.432 481 L N -0.276 120.954 121.223 0.012 0.000 2.127 481 L HA -0.251 4.112 4.340 0.038 0.000 0.211 481 L C 1.964 178.838 176.870 0.007 0.000 1.089 481 L CA 1.813 56.658 54.840 0.009 0.000 0.757 481 L CB -0.646 41.419 42.059 0.009 0.000 0.899 481 L HN 0.251 nan 8.230 nan 0.000 0.434 482 D N -1.426 118.979 120.400 0.008 0.000 2.350 482 D HA -0.107 4.556 4.640 0.038 0.000 0.216 482 D C 1.480 177.784 176.300 0.006 0.000 0.968 482 D CA 1.248 55.252 54.000 0.006 0.000 0.894 482 D CB 0.217 41.021 40.800 0.007 0.000 0.909 482 D HN 0.397 nan 8.370 nan 0.000 0.520 483 T N 0.375 114.932 114.554 0.006 0.000 3.148 483 T HA 0.054 4.427 4.350 0.038 0.000 0.253 483 T C 1.096 175.799 174.700 0.005 0.000 1.134 483 T CA -0.012 62.091 62.100 0.006 0.000 1.051 483 T CB 0.640 69.512 68.868 0.007 0.000 0.959 483 T HN -0.112 nan 8.240 nan 0.000 0.525 484 V N 0.000 119.917 119.914 0.004 0.000 2.409 484 V HA 0.000 4.143 4.120 0.038 0.000 0.244 484 V CA 0.000 62.302 62.300 0.003 0.000 1.235 484 V CB 0.000 31.825 31.823 0.003 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556