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_C DATA FIRST_RESID 143 DATA SEQUENCE NINKLKSSIE STNEAVVKLQ ETAEKTVYVL TALXXXXXXX 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 XXXXSSQISS 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 0.000 175.511 175.510 0.002 0.000 1.280 143 N CA 0.000 53.051 53.050 0.002 0.000 0.885 143 N CB 0.000 38.488 38.487 0.002 0.000 1.341 144 I N 1.859 122.430 120.570 0.001 0.000 2.676 144 I HA -0.146 4.013 4.170 -0.019 0.000 0.259 144 I C 2.452 178.569 176.117 0.001 0.000 1.194 144 I CA 1.559 62.859 61.300 0.000 0.000 1.473 144 I CB -0.659 37.341 38.000 -0.000 0.000 1.096 144 I HN 0.273 nan 8.210 nan 0.000 0.443 145 N N 1.750 120.451 118.700 0.002 0.000 2.173 145 N HA -0.139 4.589 4.740 -0.019 0.000 0.184 145 N C 1.982 177.493 175.510 0.003 0.000 1.025 145 N CA 1.168 54.219 53.050 0.002 0.000 0.852 145 N CB -0.385 38.104 38.487 0.003 0.000 0.998 145 N HN 0.374 nan 8.380 nan 0.000 0.427 146 K N 0.064 120.466 120.400 0.004 0.000 2.057 146 K HA 0.103 4.412 4.320 -0.019 0.000 0.207 146 K C 2.104 178.707 176.600 0.005 0.000 1.049 146 K CA 0.951 57.242 56.287 0.005 0.000 0.931 146 K CB -0.262 32.241 32.500 0.005 0.000 0.714 146 K HN 0.312 nan 8.250 nan 0.000 0.440 147 L N 1.392 122.617 121.223 0.003 0.000 2.012 147 L HA -0.250 4.079 4.340 -0.019 0.000 0.210 147 L C 2.704 179.575 176.870 0.001 0.000 1.073 147 L CA 1.491 56.332 54.840 0.002 0.000 0.748 147 L CB -0.388 41.672 42.059 0.001 0.000 0.891 147 L HN 0.215 nan 8.230 nan 0.000 0.431 148 K N -0.481 119.919 120.400 -0.000 0.000 2.009 148 K HA -0.243 4.066 4.320 -0.019 0.000 0.210 148 K C 2.347 178.946 176.600 -0.002 0.000 1.049 148 K CA 1.955 58.241 56.287 -0.003 0.000 0.929 148 K CB -0.205 32.294 32.500 -0.002 0.000 0.714 148 K HN 0.125 nan 8.250 nan 0.000 0.440 149 S N -0.145 115.557 115.700 0.003 0.000 2.382 149 S HA -0.143 4.316 4.470 -0.019 0.000 0.228 149 S C 2.054 176.660 174.600 0.010 0.000 1.027 149 S CA 1.889 60.093 58.200 0.007 0.000 0.991 149 S CB -0.390 62.816 63.200 0.011 0.000 0.823 149 S HN 0.482 nan 8.310 nan 0.000 0.469 150 S N 0.288 115.993 115.700 0.009 0.000 2.387 150 S HA 0.123 4.582 4.470 -0.019 0.000 0.226 150 S C 1.741 176.345 174.600 0.007 0.000 1.026 150 S CA 0.904 59.112 58.200 0.013 0.000 0.972 150 S CB -0.430 62.776 63.200 0.011 0.000 0.814 150 S HN 0.631 nan 8.310 nan 0.000 0.477 151 I N 1.322 121.891 120.570 -0.001 0.000 2.439 151 I HA -0.097 4.062 4.170 -0.019 0.000 0.251 151 I C 2.392 178.496 176.117 -0.021 0.000 1.139 151 I CA 1.016 62.311 61.300 -0.009 0.000 1.438 151 I CB -0.390 37.604 38.000 -0.011 0.000 1.085 151 I HN 0.396 nan 8.210 nan 0.000 0.427 152 E N 0.615 120.802 120.200 -0.022 0.000 2.077 152 E HA -0.182 4.157 4.350 -0.019 0.000 0.193 152 E C 2.321 178.880 176.600 -0.069 0.000 0.989 152 E CA 1.448 57.822 56.400 -0.042 0.000 0.800 152 E CB -0.103 29.580 29.700 -0.029 0.000 0.746 152 E HN 0.327 nan 8.360 nan 0.000 0.452 153 S N 0.154 115.840 115.700 -0.024 0.000 2.383 153 S HA -0.112 4.347 4.470 -0.019 0.000 0.227 153 S C 2.106 176.692 174.600 -0.023 0.000 1.026 153 S CA 1.222 59.422 58.200 0.001 0.000 0.981 153 S CB -0.207 63.049 63.200 0.094 0.000 0.818 153 S HN 0.280 nan 8.310 nan 0.000 0.472 154 T N 2.858 117.404 114.554 -0.013 0.000 2.652 154 T HA -0.110 4.229 4.350 -0.019 0.000 0.267 154 T C 1.766 176.438 174.700 -0.047 0.000 1.039 154 T CA 1.419 63.512 62.100 -0.013 0.000 1.153 154 T CB -0.553 68.310 68.868 -0.009 0.000 0.863 154 T HN 0.302 nan 8.240 nan 0.000 0.428 155 N N 0.918 119.577 118.700 -0.068 0.000 2.094 155 N HA -0.100 4.629 4.740 -0.019 0.000 0.191 155 N C 1.923 177.346 175.510 -0.146 0.000 1.023 155 N CA 0.936 53.933 53.050 -0.087 0.000 0.857 155 N CB -0.363 38.076 38.487 -0.081 0.000 1.013 155 N HN 0.319 nan 8.380 nan 0.000 0.426 156 E N 0.725 120.770 120.200 -0.258 0.000 2.110 156 E HA -0.036 4.303 4.350 -0.019 0.000 0.193 156 E C 1.859 178.258 176.600 -0.334 0.000 0.988 156 E CA 0.773 56.880 56.400 -0.489 0.000 0.804 156 E CB -0.335 28.686 29.700 -1.132 0.000 0.745 156 E HN 0.337 nan 8.360 nan 0.000 0.458 157 A N 0.669 123.401 122.820 -0.147 0.000 1.940 157 A HA -0.153 4.156 4.320 -0.019 0.000 0.219 157 A C 2.584 180.169 177.584 0.002 0.000 1.176 157 A CA 1.537 53.595 52.037 0.034 0.000 0.631 157 A CB -0.580 18.460 19.000 0.066 0.000 0.814 157 A HN 0.156 nan 8.150 nan 0.000 0.446 158 V N -0.512 119.381 119.914 -0.035 0.000 2.379 158 V HA -0.191 3.917 4.120 -0.019 0.000 0.245 158 V C 2.567 178.640 176.094 -0.034 0.000 1.044 158 V CA 1.759 64.042 62.300 -0.029 0.000 1.036 158 V CB -0.582 31.221 31.823 -0.034 0.000 0.664 158 V HN 0.376 nan 8.190 nan 0.000 0.453 159 V N -0.266 119.612 119.914 -0.059 0.000 2.332 159 V HA -0.253 3.855 4.120 -0.019 0.000 0.248 159 V C 2.612 178.693 176.094 -0.021 0.000 1.055 159 V CA 1.763 64.032 62.300 -0.051 0.000 1.038 159 V CB -0.723 31.052 31.823 -0.080 0.000 0.651 159 V HN 0.422 nan 8.190 nan 0.000 0.450 160 K N -0.021 120.378 120.400 -0.001 0.000 2.097 160 K HA -0.050 4.259 4.320 -0.019 0.000 0.206 160 K C 1.975 178.589 176.600 0.022 0.000 1.049 160 K CA 1.275 57.588 56.287 0.043 0.000 0.933 160 K CB -0.798 31.772 32.500 0.117 0.000 0.717 160 K HN 0.378 nan 8.250 nan 0.000 0.442 161 L N 0.642 121.871 121.223 0.011 0.000 2.093 161 L HA -0.208 4.121 4.340 -0.019 0.000 0.208 161 L C 2.361 179.220 176.870 -0.018 0.000 1.085 161 L CA 1.214 56.053 54.840 -0.001 0.000 0.755 161 L CB -0.262 41.796 42.059 -0.002 0.000 0.904 161 L HN 0.296 nan 8.230 nan 0.000 0.435 162 Q N -0.329 119.457 119.800 -0.023 0.000 2.119 162 Q HA -0.225 4.104 4.340 -0.019 0.000 0.201 162 Q C 2.006 177.976 176.000 -0.050 0.000 0.972 162 Q CA 1.414 57.194 55.803 -0.037 0.000 0.847 162 Q CB -0.060 28.658 28.738 -0.034 0.000 0.903 162 Q HN 0.533 nan 8.270 nan 0.000 0.433 163 E N -0.004 120.178 120.200 -0.031 0.000 2.072 163 E HA -0.134 4.204 4.350 -0.019 0.000 0.191 163 E C 1.984 178.556 176.600 -0.046 0.000 0.985 163 E CA 1.470 57.852 56.400 -0.031 0.000 0.801 163 E CB 0.039 29.741 29.700 0.003 0.000 0.750 163 E HN 0.298 nan 8.360 nan 0.000 0.452 164 T N 0.880 115.416 114.554 -0.029 0.000 2.788 164 T HA -0.144 4.195 4.350 -0.019 0.000 0.268 164 T C 1.979 176.643 174.700 -0.061 0.000 1.044 164 T CA 1.143 63.226 62.100 -0.029 0.000 1.139 164 T CB -0.170 68.691 68.868 -0.011 0.000 0.867 164 T HN 0.235 nan 8.240 nan 0.000 0.454 165 A N 1.507 124.284 122.820 -0.072 0.000 1.898 165 A HA -0.106 4.202 4.320 -0.019 0.000 0.216 165 A C 2.244 179.726 177.584 -0.171 0.000 1.181 165 A CA 1.438 53.419 52.037 -0.093 0.000 0.620 165 A CB -0.522 18.433 19.000 -0.074 0.000 0.819 165 A HN 0.504 nan 8.150 nan 0.000 0.442 166 E N -0.041 120.023 120.200 -0.226 0.000 2.058 166 E HA -0.214 4.124 4.350 -0.019 0.000 0.194 166 E C 2.017 178.176 176.600 -0.735 0.000 0.997 166 E CA 1.523 57.646 56.400 -0.463 0.000 0.801 166 E CB -0.158 29.306 29.700 -0.392 0.000 0.746 166 E HN 0.590 nan 8.360 nan 0.000 0.450 167 K N -0.065 120.107 120.400 -0.380 0.000 2.209 167 K HA -0.089 4.219 4.320 -0.019 0.000 0.204 167 K C 2.195 178.738 176.600 -0.094 0.000 1.048 167 K CA 1.319 57.509 56.287 -0.161 0.000 0.940 167 K CB -0.155 32.354 32.500 0.014 0.000 0.729 167 K HN 0.074 nan 8.250 nan 0.000 0.451 168 T N 1.307 115.788 114.554 -0.121 0.000 2.708 168 T HA -0.114 4.225 4.350 -0.019 0.000 0.266 168 T C 2.071 176.738 174.700 -0.054 0.000 1.037 168 T CA 1.251 63.314 62.100 -0.062 0.000 1.146 168 T CB -0.221 68.611 68.868 -0.060 0.000 0.865 168 T HN -0.043 nan 8.240 nan 0.000 0.435 169 V N 0.430 120.266 119.914 -0.131 0.000 2.392 169 V HA -0.198 3.911 4.120 -0.019 0.000 0.249 169 V C 2.039 178.178 176.094 0.075 0.000 1.059 169 V CA 1.556 63.814 62.300 -0.069 0.000 1.051 169 V CB -0.845 30.894 31.823 -0.139 0.000 0.658 169 V HN 0.651 nan 8.190 nan 0.000 0.455 170 Y N -0.435 119.867 120.300 0.003 0.000 2.200 170 Y HA -0.181 4.370 4.550 0.002 0.000 0.290 170 Y C 2.500 178.401 175.900 0.003 0.000 1.137 170 Y CA 0.986 59.088 58.100 0.003 0.000 1.163 170 Y CB -0.237 38.225 38.460 0.003 0.000 0.988 170 Y HN 0.122 nan 8.280 nan 0.000 0.518 171 V N 0.231 120.242 119.914 0.162 0.000 2.667 171 V HA -0.258 3.851 4.120 -0.019 0.000 0.252 171 V C 2.081 178.212 176.094 0.062 0.000 1.065 171 V CA 1.216 63.570 62.300 0.090 0.000 1.083 171 V CB -0.608 31.252 31.823 0.061 0.000 0.692 171 V HN 0.409 nan 8.190 nan 0.000 0.468 172 L N -0.118 121.139 121.223 0.057 0.000 2.056 172 L HA -0.127 4.202 4.340 -0.019 0.000 0.207 172 L C 2.648 179.544 176.870 0.044 0.000 1.078 172 L CA 1.811 56.674 54.840 0.039 0.000 0.749 172 L CB -0.801 41.274 42.059 0.026 0.000 0.901 172 L HN 0.328 nan 8.230 nan 0.000 0.433 173 T N -0.224 114.369 114.554 0.065 0.000 2.857 173 T HA -0.093 4.245 4.350 -0.019 0.000 0.266 173 T C 2.025 176.749 174.700 0.041 0.000 1.048 173 T CA 1.053 63.187 62.100 0.056 0.000 1.139 173 T CB -0.174 68.740 68.868 0.077 0.000 0.874 173 T HN 0.414 nan 8.240 nan 0.000 0.455 174 A N 1.416 124.264 122.820 0.047 0.000 1.892 174 A HA 0.013 4.322 4.320 -0.019 0.000 0.218 174 A C 1.309 178.906 177.584 0.022 0.000 1.188 174 A CA 1.141 53.196 52.037 0.030 0.000 0.631 174 A CB -0.823 18.197 19.000 0.034 0.000 0.822 174 A HN 0.452 nan 8.150 nan 0.000 0.447 458 S N 1.363 117.072 115.700 0.016 0.000 2.383 458 S HA -0.084 4.375 4.470 -0.019 0.000 0.227 458 S C 1.847 176.462 174.600 0.026 0.000 1.026 458 S CA 1.839 60.050 58.200 0.017 0.000 0.981 458 S CB -0.711 62.498 63.200 0.013 0.000 0.818 458 S HN 0.492 nan 8.310 nan 0.000 0.472 459 Q N 1.469 121.289 119.800 0.033 0.000 2.084 459 Q HA 0.087 4.416 4.340 -0.019 0.000 0.202 459 Q C 1.903 177.931 176.000 0.046 0.000 0.978 459 Q CA 1.754 57.589 55.803 0.052 0.000 0.844 459 Q CB -0.700 28.079 28.738 0.069 0.000 0.898 459 Q HN 0.730 nan 8.270 nan 0.000 0.426 460 I N -0.446 120.144 120.570 0.034 0.000 2.286 460 I HA -0.276 3.883 4.170 -0.019 0.000 0.248 460 I C 2.050 178.180 176.117 0.022 0.000 1.115 460 I CA 1.180 62.496 61.300 0.026 0.000 1.392 460 I CB -0.201 37.811 38.000 0.020 0.000 1.065 460 I HN 0.128 nan 8.210 nan 0.000 0.418 461 S N -0.181 115.531 115.700 0.020 0.000 2.383 461 S HA -0.192 4.267 4.470 -0.019 0.000 0.227 461 S C 2.158 176.770 174.600 0.020 0.000 1.026 461 S CA 1.631 59.841 58.200 0.017 0.000 0.981 461 S CB -0.228 62.980 63.200 0.014 0.000 0.818 461 S HN 0.445 nan 8.310 nan 0.000 0.472 462 S N 1.258 116.974 115.700 0.027 0.000 2.356 462 S HA -0.079 4.380 4.470 -0.019 0.000 0.223 462 S C 1.934 176.552 174.600 0.031 0.000 1.032 462 S CA 1.198 59.418 58.200 0.033 0.000 1.005 462 S CB -0.366 62.863 63.200 0.047 0.000 0.867 462 S HN 0.425 nan 8.310 nan 0.000 0.449 463 M N 1.083 120.701 119.600 0.030 0.000 2.082 463 M HA -0.180 4.289 4.480 -0.019 0.000 0.258 463 M C 2.114 178.424 176.300 0.016 0.000 1.069 463 M CA 1.943 57.255 55.300 0.020 0.000 1.102 463 M CB -0.849 31.761 32.600 0.016 0.000 1.336 463 M HN 0.454 nan 8.290 nan 0.000 0.404 464 N N -0.615 118.094 118.700 0.014 0.000 2.149 464 N HA -0.208 4.521 4.740 -0.019 0.000 0.188 464 N C 1.897 177.413 175.510 0.010 0.000 1.019 464 N CA 0.897 53.953 53.050 0.010 0.000 0.857 464 N CB 0.044 38.536 38.487 0.008 0.000 0.997 464 N HN 0.298 nan 8.380 nan 0.000 0.426 465 Q N 0.584 120.392 119.800 0.013 0.000 1.990 465 Q HA -0.091 4.238 4.340 -0.019 0.000 0.200 465 Q C 2.223 178.234 176.000 0.019 0.000 0.980 465 Q CA 1.646 57.457 55.803 0.013 0.000 0.832 465 Q CB -0.410 28.338 28.738 0.017 0.000 0.897 465 Q HN 0.429 nan 8.270 nan 0.000 0.427 466 S N 0.716 116.433 115.700 0.028 0.000 2.399 466 S HA -0.146 4.312 4.470 -0.019 0.000 0.231 466 S C 1.929 176.553 174.600 0.040 0.000 1.022 466 S CA 1.086 59.310 58.200 0.040 0.000 0.983 466 S CB -0.389 62.832 63.200 0.036 0.000 0.803 466 S HN 0.274 nan 8.310 nan 0.000 0.480 467 L N 1.592 122.830 121.223 0.025 0.000 2.072 467 L HA 0.068 4.397 4.340 -0.019 0.000 0.205 467 L C 2.557 179.439 176.870 0.020 0.000 1.079 467 L CA 1.849 56.702 54.840 0.022 0.000 0.752 467 L CB -1.082 40.984 42.059 0.012 0.000 0.906 467 L HN 0.250 nan 8.230 nan 0.000 0.436 468 Q N -0.421 119.384 119.800 0.009 0.000 2.167 468 Q HA -0.204 4.125 4.340 -0.019 0.000 0.202 468 Q C 2.165 178.154 176.000 -0.019 0.000 0.970 468 Q CA 1.759 57.559 55.803 -0.006 0.000 0.855 468 Q CB -0.215 28.515 28.738 -0.014 0.000 0.911 468 Q HN 0.678 nan 8.270 nan 0.000 0.438 469 Q N -0.848 118.948 119.800 -0.008 0.000 2.084 469 Q HA -0.141 4.188 4.340 -0.019 0.000 0.202 469 Q C 2.179 178.210 176.000 0.052 0.000 0.978 469 Q CA 1.452 57.233 55.803 -0.037 0.000 0.844 469 Q CB -0.313 28.451 28.738 0.043 0.000 0.898 469 Q HN 0.382 nan 8.270 nan 0.000 0.426 470 S N 0.760 116.532 115.700 0.120 0.000 2.359 470 S HA -0.196 4.263 4.470 -0.019 0.000 0.224 470 S C 1.775 176.440 174.600 0.108 0.000 1.035 470 S CA 1.394 59.688 58.200 0.156 0.000 1.018 470 S CB -0.006 63.246 63.200 0.087 0.000 0.876 470 S HN 0.242 nan 8.310 nan 0.000 0.448 471 K N 0.440 120.868 120.400 0.046 0.000 2.063 471 K HA -0.119 4.190 4.320 -0.019 0.000 0.208 471 K C 1.826 178.431 176.600 0.010 0.000 1.048 471 K CA 1.650 57.951 56.287 0.023 0.000 0.928 471 K CB -0.317 32.185 32.500 0.004 0.000 0.713 471 K HN 0.426 nan 8.250 nan 0.000 0.442 472 D N 0.101 120.479 120.400 -0.036 0.000 2.097 472 D HA -0.126 4.503 4.640 -0.019 0.000 0.197 472 D C 1.920 178.189 176.300 -0.052 0.000 0.984 472 D CA 1.236 55.181 54.000 -0.091 0.000 0.826 472 D CB -0.404 40.273 40.800 -0.206 0.000 0.973 472 D HN 0.276 nan 8.370 nan 0.000 0.460 473 Y N 0.366 120.665 120.300 -0.001 0.000 2.224 473 Y HA -0.146 4.392 4.550 -0.021 0.000 0.289 473 Y C 2.415 178.313 175.900 -0.002 0.000 1.146 473 Y CA 0.122 58.221 58.100 -0.002 0.000 1.182 473 Y CB 0.098 38.557 38.460 -0.002 0.000 0.983 473 Y HN -0.033 nan 8.280 nan 0.000 0.524 474 I N 0.747 121.411 120.570 0.157 0.000 2.353 474 I HA -0.240 3.919 4.170 -0.019 0.000 0.248 474 I C 2.278 178.430 176.117 0.058 0.000 1.119 474 I CA 1.492 62.844 61.300 0.086 0.000 1.417 474 I CB -0.681 37.355 38.000 0.060 0.000 1.078 474 I HN 0.224 nan 8.210 nan 0.000 0.421 475 K N 0.569 120.996 120.400 0.045 0.000 2.032 475 K HA -0.274 4.035 4.320 -0.019 0.000 0.209 475 K C 1.980 178.596 176.600 0.027 0.000 1.048 475 K CA 1.965 58.266 56.287 0.023 0.000 0.927 475 K CB -0.032 32.470 32.500 0.005 0.000 0.712 475 K HN 0.122 nan 8.250 nan 0.000 0.441 476 E N 0.374 120.597 120.200 0.039 0.000 2.106 476 E HA -0.099 4.239 4.350 -0.019 0.000 0.192 476 E C 1.616 178.245 176.600 0.049 0.000 0.984 476 E CA 1.380 57.806 56.400 0.043 0.000 0.806 476 E CB -0.185 29.552 29.700 0.062 0.000 0.750 476 E HN 0.393 nan 8.360 nan 0.000 0.458 477 A N 0.477 123.333 122.820 0.061 0.000 1.908 477 A HA -0.278 4.031 4.320 -0.019 0.000 0.218 477 A C 2.142 179.743 177.584 0.028 0.000 1.181 477 A CA 1.884 53.947 52.037 0.044 0.000 0.627 477 A CB -0.664 18.361 19.000 0.042 0.000 0.818 477 A HN 0.392 nan 8.150 nan 0.000 0.445 478 Q N -0.860 118.956 119.800 0.026 0.000 2.030 478 Q HA -0.239 4.089 4.340 -0.019 0.000 0.204 478 Q C 2.373 178.382 176.000 0.015 0.000 0.986 478 Q CA 1.842 57.655 55.803 0.018 0.000 0.843 478 Q CB -0.338 28.409 28.738 0.015 0.000 0.904 478 Q HN 0.765 nan 8.270 nan 0.000 0.420 479 R N 1.062 121.571 120.500 0.016 0.000 2.096 479 R HA -0.183 4.145 4.340 -0.019 0.000 0.240 479 R C 2.119 178.426 176.300 0.013 0.000 1.139 479 R CA 1.544 57.652 56.100 0.012 0.000 0.952 479 R CB -0.409 29.898 30.300 0.012 0.000 0.854 479 R HN 0.238 nan 8.270 nan 0.000 0.436 480 L N 0.560 121.793 121.223 0.017 0.000 2.141 480 L HA -0.149 4.180 4.340 -0.019 0.000 0.209 480 L C 2.516 179.393 176.870 0.012 0.000 1.094 480 L CA 0.476 55.325 54.840 0.015 0.000 0.763 480 L CB -0.470 41.601 42.059 0.020 0.000 0.908 480 L HN 0.294 nan 8.230 nan 0.000 0.437 481 L N 0.200 121.430 121.223 0.012 0.000 1.994 481 L HA -0.232 4.097 4.340 -0.019 0.000 0.208 481 L C 2.074 178.948 176.870 0.007 0.000 1.071 481 L CA 1.884 56.730 54.840 0.009 0.000 0.745 481 L CB -0.762 41.302 42.059 0.009 0.000 0.892 481 L HN 0.209 nan 8.230 nan 0.000 0.431 482 D N -1.231 119.174 120.400 0.007 0.000 2.239 482 D HA -0.228 4.401 4.640 -0.019 0.000 0.202 482 D C 1.857 178.160 176.300 0.005 0.000 0.993 482 D CA 1.723 55.726 54.000 0.006 0.000 0.874 482 D CB -0.200 40.604 40.800 0.006 0.000 0.922 482 D HN 0.380 nan 8.370 nan 0.000 0.464 483 T N -0.014 114.544 114.554 0.006 0.000 3.169 483 T HA 0.131 4.470 4.350 -0.019 0.000 0.250 483 T C 0.682 175.385 174.700 0.004 0.000 1.111 483 T CA -0.208 61.895 62.100 0.005 0.000 1.010 483 T CB -0.013 68.859 68.868 0.006 0.000 0.984 483 T HN -0.200 nan 8.240 nan 0.000 0.537 484 V N 0.000 119.917 119.914 0.004 0.000 2.409 484 V HA 0.000 4.109 4.120 -0.019 0.000 0.244 484 V CA 0.000 62.302 62.300 0.004 0.000 1.235 484 V CB 0.000 31.825 31.823 0.004 0.000 1.184 484 V HN 0.000 nan 8.190 nan 0.000 0.556