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 1w70_1_B DATA FIRST_RESID 169 DATA SEQUENCE LIKHMRAEAL FDFTGNSKLE LNFKAGDVIF LLSRINKDWL EGTVRGATGI DATA SEQUENCE FPLSFVKILK 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 169 L HA 0.000 nan 4.340 nan 0.000 0.249 169 L C 0.000 176.893 176.870 0.039 0.000 1.165 169 L CA 0.000 54.863 54.840 0.039 0.000 0.813 169 L CB 0.000 42.083 42.059 0.039 0.000 0.961 170 I N 4.715 125.312 120.570 0.046 0.000 2.575 170 I HA 0.348 4.516 4.170 -0.003 0.000 0.285 170 I C 0.125 176.274 176.117 0.052 0.000 1.085 170 I CA -0.403 60.922 61.300 0.043 0.000 1.403 170 I CB 0.677 38.703 38.000 0.042 0.000 1.409 170 I HN 0.429 nan 8.210 nan 0.000 0.557 171 K N 4.311 124.740 120.400 0.049 0.000 2.292 171 K HA 0.253 4.572 4.320 -0.003 0.000 0.257 171 K C 0.058 176.721 176.600 0.105 0.000 0.940 171 K CA -0.697 55.631 56.287 0.068 0.000 0.811 171 K CB 1.195 33.727 32.500 0.053 0.000 1.120 171 K HN 0.679 nan 8.250 nan 0.000 0.428 172 H N 1.491 120.531 119.070 -0.051 0.000 2.655 172 H HA -0.185 4.369 4.556 -0.003 0.000 0.313 172 H C -0.923 174.332 175.328 -0.122 0.000 1.141 172 H CA 0.583 56.568 56.048 -0.104 0.000 1.138 172 H CB -0.378 29.341 29.762 -0.072 0.000 1.446 172 H HN 0.447 nan 8.280 nan 0.000 0.415 173 M N 1.017 120.536 119.600 -0.136 0.000 2.456 173 M HA 0.517 4.995 4.480 -0.003 0.000 0.324 173 M C -0.029 176.146 176.300 -0.208 0.000 1.124 173 M CA -0.616 54.589 55.300 -0.160 0.000 0.959 173 M CB 2.148 34.713 32.600 -0.059 0.000 1.692 173 M HN 0.082 nan 8.290 nan 0.000 0.444 174 R N 1.227 121.602 120.500 -0.209 0.000 2.771 174 R HA 0.870 5.209 4.340 -0.003 0.000 0.274 174 R C -1.559 174.676 176.300 -0.109 0.000 0.987 174 R CA -0.962 55.018 56.100 -0.200 0.000 0.908 174 R CB 2.076 32.198 30.300 -0.298 0.000 1.213 174 R HN 0.803 nan 8.270 nan 0.000 0.468 175 A N 0.923 123.690 122.820 -0.088 0.000 2.398 175 A HA 0.409 4.727 4.320 -0.003 0.000 0.301 175 A C -0.914 176.578 177.584 -0.154 0.000 1.041 175 A CA -0.668 51.319 52.037 -0.082 0.000 0.711 175 A CB 1.645 20.642 19.000 -0.006 0.000 1.240 175 A HN 0.713 nan 8.150 nan 0.000 0.420 176 E N 2.223 122.344 120.200 -0.133 0.000 2.200 176 E HA 0.565 4.913 4.350 -0.003 0.000 0.283 176 E C 0.185 176.672 176.600 -0.188 0.000 1.015 176 E CA -0.586 55.719 56.400 -0.158 0.000 0.819 176 E CB 1.219 30.855 29.700 -0.108 0.000 1.081 176 E HN 0.863 nan 8.360 nan 0.000 0.397 177 A N 5.170 127.822 122.820 -0.281 0.000 2.492 177 A HA 0.127 4.445 4.320 -0.003 0.000 0.254 177 A C 0.606 178.144 177.584 -0.076 0.000 1.091 177 A CA -0.011 51.900 52.037 -0.211 0.000 0.768 177 A CB 0.160 19.000 19.000 -0.267 0.000 1.028 177 A HN 0.862 nan 8.150 nan 0.000 0.498 178 L N 1.405 122.599 121.223 -0.050 0.000 2.616 178 L HA 0.300 4.638 4.340 -0.003 0.000 0.229 178 L C -0.779 175.630 176.870 -0.768 0.000 1.110 178 L CA 0.350 54.969 54.840 -0.370 0.000 0.884 178 L CB -0.105 41.703 42.059 -0.418 0.000 1.115 178 L HN 0.679 nan 8.230 nan 0.000 0.481 179 F N -1.563 118.471 119.950 0.140 0.000 2.631 179 F HA 0.334 4.859 4.527 -0.003 0.000 0.308 179 F C -0.284 175.747 175.800 0.384 0.000 1.097 179 F CA -1.445 56.641 58.000 0.144 0.000 0.952 179 F CB 1.006 39.942 39.000 -0.106 0.000 1.307 179 F HN -0.256 nan 8.300 nan 0.000 0.450 180 D N 1.277 121.959 120.400 0.471 0.000 2.399 180 D HA 0.229 4.868 4.640 -0.003 0.000 0.241 180 D C -1.051 175.516 176.300 0.445 0.000 1.133 180 D CA 0.572 54.802 54.000 0.383 0.000 0.890 180 D CB 0.856 41.784 40.800 0.214 0.000 1.201 180 D HN 0.317 nan 8.370 nan 0.000 0.432 181 F N 0.621 120.475 119.950 -0.160 0.000 2.557 181 F HA 0.306 4.832 4.527 -0.001 0.000 0.316 181 F C -0.908 174.649 175.800 -0.404 0.000 1.141 181 F CA -0.518 57.234 58.000 -0.413 0.000 0.922 181 F CB 1.744 40.095 39.000 -1.082 0.000 1.194 181 F HN 0.013 nan 8.300 nan 0.000 0.443 182 T N 5.119 119.109 114.554 -0.941 0.000 2.791 182 T HA 0.564 4.912 4.350 -0.003 0.000 0.288 182 T C 0.333 174.407 174.700 -1.044 0.000 0.999 182 T CA -0.512 61.149 62.100 -0.731 0.000 0.952 182 T CB 1.152 69.811 68.868 -0.349 0.000 0.938 182 T HN 0.905 nan 8.240 nan 0.000 0.444 183 G N 1.511 109.821 108.800 -0.817 0.000 2.636 183 G HA2 0.112 4.070 3.960 -0.003 0.000 0.246 183 G HA3 0.112 4.070 3.960 -0.003 0.000 0.246 183 G C 0.830 175.579 174.900 -0.252 0.000 1.216 183 G CA -0.389 44.414 45.100 -0.495 0.000 0.854 183 G HN 0.674 nan 8.290 nan 0.000 0.572 184 N N -1.263 117.369 118.700 -0.115 0.000 2.220 184 N HA 0.018 4.757 4.740 -0.003 0.000 0.195 184 N C 0.384 175.867 175.510 -0.046 0.000 1.123 184 N CA 0.389 53.398 53.050 -0.070 0.000 0.874 184 N CB 0.510 38.980 38.487 -0.028 0.000 0.995 184 N HN 0.468 nan 8.380 nan 0.000 0.498 185 S N -0.525 115.153 115.700 -0.036 0.000 2.618 185 S HA 0.370 4.838 4.470 -0.003 0.000 0.277 185 S C 0.354 174.946 174.600 -0.013 0.000 1.138 185 S CA -0.612 57.571 58.200 -0.028 0.000 0.844 185 S CB 1.218 64.396 63.200 -0.037 0.000 1.127 185 S HN -0.026 nan 8.310 nan 0.000 0.474 186 K N 1.942 122.335 120.400 -0.011 0.000 2.504 186 K HA 0.164 4.482 4.320 -0.003 0.000 0.195 186 K C 1.410 178.021 176.600 0.018 0.000 1.036 186 K CA 0.654 56.943 56.287 0.003 0.000 0.984 186 K CB -0.741 31.758 32.500 -0.002 0.000 0.788 186 K HN 0.600 nan 8.250 nan 0.000 0.488 187 L N 0.685 121.912 121.223 0.008 0.000 2.509 187 L HA 0.038 4.377 4.340 -0.003 0.000 0.222 187 L C 0.520 177.426 176.870 0.060 0.000 1.123 187 L CA 0.390 55.237 54.840 0.012 0.000 0.856 187 L CB 0.023 42.060 42.059 -0.036 0.000 0.985 187 L HN 0.124 nan 8.230 nan 0.000 0.456 188 E N 0.251 120.506 120.200 0.092 0.000 2.242 188 E HA 0.324 4.672 4.350 -0.003 0.000 0.275 188 E C -0.886 175.864 176.600 0.249 0.000 1.002 188 E CA -0.853 55.684 56.400 0.228 0.000 0.841 188 E CB 2.378 32.246 29.700 0.279 0.000 1.109 188 E HN -0.117 nan 8.360 nan 0.000 0.394 189 L N 2.168 123.636 121.223 0.408 0.000 2.468 189 L HA 0.250 4.588 4.340 -0.003 0.000 0.254 189 L C -0.488 176.523 176.870 0.235 0.000 1.171 189 L CA 0.066 55.121 54.840 0.358 0.000 0.809 189 L CB 0.602 42.975 42.059 0.523 0.000 1.155 189 L HN 0.470 nan 8.230 nan 0.000 0.473 190 N N 1.671 120.454 118.700 0.138 0.000 2.260 190 N HA 0.600 5.338 4.740 -0.003 0.000 0.293 190 N C -1.531 174.033 175.510 0.090 0.000 1.058 190 N CA -0.141 52.877 53.050 -0.053 0.000 0.824 190 N CB 2.171 40.627 38.487 -0.053 0.000 1.551 190 N HN 0.456 nan 8.380 nan 0.000 0.475 191 F N -0.960 119.056 119.950 0.110 0.000 2.741 191 F HA 0.596 5.121 4.527 -0.002 0.000 0.313 191 F C -1.299 174.559 175.800 0.096 0.000 1.153 191 F CA -1.103 56.942 58.000 0.075 0.000 0.931 191 F CB 0.936 39.954 39.000 0.029 0.000 1.335 191 F HN -0.083 nan 8.300 nan 0.000 0.460 192 K N 1.125 121.760 120.400 0.392 0.000 2.267 192 K HA 0.752 5.070 4.320 -0.003 0.000 0.246 192 K C -0.571 176.181 176.600 0.253 0.000 0.954 192 K CA -0.712 55.735 56.287 0.266 0.000 0.824 192 K CB 2.142 34.726 32.500 0.140 0.000 1.167 192 K HN 1.036 nan 8.250 nan 0.000 0.431 193 A N 0.409 123.346 122.820 0.194 0.000 2.567 193 A HA 0.372 4.691 4.320 -0.003 0.000 0.240 193 A C 1.240 178.837 177.584 0.022 0.000 1.053 193 A CA 1.505 53.592 52.037 0.083 0.000 0.755 193 A CB -0.755 18.245 19.000 0.000 0.000 0.978 193 A HN 0.966 nan 8.150 nan 0.000 0.507 194 G N 2.014 110.797 108.800 -0.028 0.000 2.254 194 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.225 194 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.225 194 G C -0.003 174.872 174.900 -0.041 0.000 1.003 194 G CA 0.237 45.314 45.100 -0.038 0.000 0.622 194 G HN 0.823 nan 8.290 nan 0.000 0.507 195 D N 0.518 120.897 120.400 -0.036 0.000 2.399 195 D HA 0.452 5.091 4.640 -0.003 0.000 0.241 195 D C 0.361 176.588 176.300 -0.121 0.000 1.133 195 D CA 0.238 54.205 54.000 -0.055 0.000 0.890 195 D CB 1.788 42.565 40.800 -0.038 0.000 1.201 195 D HN 0.206 nan 8.370 nan 0.000 0.432 196 V N 3.497 123.372 119.914 -0.065 0.000 2.357 196 V HA 0.299 4.418 4.120 -0.003 0.000 0.284 196 V C 0.397 176.504 176.094 0.021 0.000 1.018 196 V CA -0.671 61.598 62.300 -0.052 0.000 0.841 196 V CB 1.031 32.853 31.823 -0.002 0.000 0.991 196 V HN 0.329 nan 8.190 nan 0.000 0.437 197 I N 4.930 125.453 120.570 -0.079 0.000 2.396 197 I HA 0.353 4.521 4.170 -0.003 0.000 0.292 197 I C -0.451 175.784 176.117 0.196 0.000 0.999 197 I CA -0.236 61.053 61.300 -0.019 0.000 1.310 197 I CB 0.915 38.705 38.000 -0.351 0.000 1.404 197 I HN 0.362 nan 8.210 nan 0.000 0.496 198 F N 6.300 126.228 119.950 -0.036 0.000 2.421 198 F HA 0.323 4.849 4.527 -0.001 0.000 0.358 198 F C 0.331 176.166 175.800 0.058 0.000 1.115 198 F CA -0.529 57.477 58.000 0.010 0.000 1.160 198 F CB 0.308 39.323 39.000 0.025 0.000 1.123 198 F HN 0.163 nan 8.300 nan 0.000 0.508 199 L N 5.196 126.511 121.223 0.153 0.000 2.397 199 L HA 0.193 4.531 4.340 -0.003 0.000 0.271 199 L C 0.819 177.779 176.870 0.150 0.000 1.148 199 L CA -0.025 54.915 54.840 0.167 0.000 0.825 199 L CB 0.938 43.061 42.059 0.106 0.000 1.117 199 L HN 0.728 nan 8.230 nan 0.000 0.456 200 L N 1.295 122.610 121.223 0.153 0.000 2.586 200 L HA 0.220 4.559 4.340 -0.003 0.000 0.204 200 L C 0.569 177.487 176.870 0.080 0.000 1.053 200 L CA 0.224 55.134 54.840 0.117 0.000 0.856 200 L CB 0.693 42.827 42.059 0.125 0.000 1.192 200 L HN 0.789 nan 8.230 nan 0.000 0.484 201 S N -0.724 115.018 115.700 0.070 0.000 2.615 201 S HA 0.425 4.893 4.470 -0.003 0.000 0.269 201 S C -1.094 173.514 174.600 0.014 0.000 1.161 201 S CA -0.891 57.333 58.200 0.039 0.000 0.817 201 S CB 2.355 65.576 63.200 0.035 0.000 1.131 201 S HN 0.139 nan 8.310 nan 0.000 0.467 202 R N 0.952 121.456 120.500 0.005 0.000 2.229 202 R HA 0.487 4.825 4.340 -0.003 0.000 0.328 202 R C 0.323 176.623 176.300 -0.001 0.000 1.009 202 R CA -0.789 55.306 56.100 -0.008 0.000 0.864 202 R CB 0.356 30.654 30.300 -0.002 0.000 1.085 202 R HN 0.737 nan 8.270 nan 0.000 0.453 203 I N 2.542 123.113 120.570 0.002 0.000 2.429 203 I HA -0.008 4.160 4.170 -0.003 0.000 0.247 203 I C 0.720 176.853 176.117 0.027 0.000 1.099 203 I CA 0.905 62.212 61.300 0.012 0.000 1.422 203 I CB -0.907 37.104 38.000 0.019 0.000 1.112 203 I HN 0.720 nan 8.210 nan 0.000 0.430 204 N N 0.698 119.436 118.700 0.063 0.000 3.449 204 N HA 0.014 4.752 4.740 -0.003 0.000 0.312 204 N C 0.276 175.822 175.510 0.060 0.000 1.557 204 N CA -0.322 52.766 53.050 0.064 0.000 0.864 204 N CB 0.658 39.195 38.487 0.083 0.000 1.799 204 N HN -0.039 nan 8.380 nan 0.000 0.554 205 K N -1.203 119.229 120.400 0.053 0.000 2.283 205 K HA 0.020 4.339 4.320 -0.003 0.000 0.202 205 K C -0.222 176.376 176.600 -0.004 0.000 1.048 205 K CA 1.579 57.880 56.287 0.022 0.000 0.948 205 K CB -0.108 32.404 32.500 0.019 0.000 0.742 205 K HN 0.371 nan 8.250 nan 0.000 0.458 206 D N -0.804 119.610 120.400 0.022 0.000 2.417 206 D HA 0.072 4.711 4.640 -0.003 0.000 0.207 206 D C -0.493 175.585 176.300 -0.369 0.000 1.075 206 D CA 0.363 54.277 54.000 -0.144 0.000 0.851 206 D CB 0.255 40.968 40.800 -0.145 0.000 0.976 206 D HN 0.168 nan 8.370 nan 0.000 0.505 207 W N 1.046 122.250 121.300 -0.159 0.000 2.819 207 W HA 0.540 5.198 4.660 -0.003 0.000 0.337 207 W C -0.233 176.089 176.519 -0.330 0.000 1.077 207 W CA -0.594 56.591 57.345 -0.267 0.000 1.226 207 W CB 1.293 30.630 29.460 -0.206 0.000 1.419 207 W HN -0.369 nan 8.180 nan 0.000 0.502 208 L N 1.422 122.407 121.223 -0.397 0.000 2.279 208 L HA 0.610 4.949 4.340 -0.003 0.000 0.262 208 L C -0.233 176.366 176.870 -0.453 0.000 1.019 208 L CA -1.283 53.285 54.840 -0.455 0.000 0.823 208 L CB 2.133 43.837 42.059 -0.591 0.000 1.358 208 L HN 0.372 nan 8.230 nan 0.000 0.432 209 E N -0.186 119.940 120.200 -0.124 0.000 2.222 209 E HA 0.673 5.022 4.350 -0.003 0.000 0.267 209 E C -1.128 175.647 176.600 0.292 0.000 0.884 209 E CA -0.435 56.025 56.400 0.099 0.000 0.764 209 E CB 2.422 32.173 29.700 0.085 0.000 1.169 209 E HN 0.740 nan 8.360 nan 0.000 0.413 210 G N 1.358 110.432 108.800 0.455 0.000 2.663 210 G HA2 0.453 4.412 3.960 -0.003 0.000 0.299 210 G HA3 0.453 4.412 3.960 -0.003 0.000 0.299 210 G C -1.309 173.753 174.900 0.271 0.000 1.372 210 G CA -0.448 44.887 45.100 0.392 0.000 0.781 210 G HN 0.384 nan 8.290 nan 0.000 0.491 211 T N -0.384 114.289 114.554 0.198 0.000 2.848 211 T HA 0.713 5.061 4.350 -0.003 0.000 0.285 211 T C -1.302 173.421 174.700 0.038 0.000 0.995 211 T CA -0.463 61.700 62.100 0.105 0.000 0.970 211 T CB 1.662 70.562 68.868 0.054 0.000 0.976 211 T HN 1.033 nan 8.240 nan 0.000 0.441 212 V N 3.874 123.800 119.914 0.019 0.000 3.098 212 V HA 0.520 4.638 4.120 -0.003 0.000 0.294 212 V C -0.717 175.383 176.094 0.010 0.000 1.351 212 V CA -0.966 61.327 62.300 -0.012 0.000 0.999 212 V CB 1.872 33.694 31.823 -0.002 0.000 1.104 212 V HN 0.961 nan 8.190 nan 0.000 0.438 213 R N 3.642 124.133 120.500 -0.014 0.000 3.516 213 R HA -0.194 4.145 4.340 -0.003 0.000 0.271 213 R C 1.035 177.330 176.300 -0.008 0.000 1.098 213 R CA 1.153 57.252 56.100 -0.001 0.000 0.732 213 R CB -1.690 28.633 30.300 0.037 0.000 1.152 213 R HN 2.165 nan 8.270 nan 0.000 0.455 214 G N -1.889 106.889 108.800 -0.037 0.000 2.179 214 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.257 214 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.257 214 G C 0.067 174.965 174.900 -0.004 0.000 1.010 214 G CA 0.402 45.484 45.100 -0.031 0.000 0.736 214 G HN 0.954 nan 8.290 nan 0.000 0.513 215 A N -1.408 121.422 122.820 0.016 0.000 2.515 215 A HA 0.955 5.273 4.320 -0.003 0.000 0.296 215 A C -0.165 177.461 177.584 0.070 0.000 1.094 215 A CA 0.267 52.329 52.037 0.042 0.000 0.718 215 A CB 1.696 20.728 19.000 0.054 0.000 1.307 215 A HN 0.785 nan 8.150 nan 0.000 0.408 216 T N -0.019 114.586 114.554 0.084 0.000 2.876 216 T HA 0.823 5.171 4.350 -0.003 0.000 0.289 216 T C 0.076 174.861 174.700 0.143 0.000 1.014 216 T CA 0.170 62.340 62.100 0.117 0.000 0.986 216 T CB 1.780 70.702 68.868 0.090 0.000 1.021 216 T HN 1.852 nan 8.240 nan 0.000 0.458 217 G N 1.316 110.240 108.800 0.207 0.000 2.342 217 G HA2 0.525 4.483 3.960 -0.003 0.000 0.297 217 G HA3 0.525 4.483 3.960 -0.003 0.000 0.297 217 G C -1.525 173.565 174.900 0.317 0.000 1.313 217 G CA -0.799 44.431 45.100 0.217 0.000 0.830 217 G HN 0.968 nan 8.290 nan 0.000 0.506 218 I N -1.417 119.322 120.570 0.282 0.000 2.664 218 I HA 0.968 5.136 4.170 -0.003 0.000 0.308 218 I C -0.467 175.973 176.117 0.538 0.000 0.984 218 I CA -1.087 60.388 61.300 0.291 0.000 1.213 218 I CB 1.733 39.798 38.000 0.109 0.000 1.379 218 I HN 0.743 nan 8.210 nan 0.000 0.501 219 F N 1.580 121.764 119.950 0.390 0.000 2.713 219 F HA 0.786 5.311 4.527 -0.003 0.000 0.311 219 F C -3.231 172.325 175.800 -0.406 0.000 1.141 219 F CA -2.747 55.228 58.000 -0.042 0.000 0.939 219 F CB 0.549 39.592 39.000 0.071 0.000 1.325 219 F HN 0.172 nan 8.300 nan 0.000 0.453 220 P HA 0.192 nan 4.420 nan 0.000 0.281 220 P C 0.641 177.771 177.300 -0.284 0.000 1.252 220 P CA -0.292 62.205 63.100 -1.006 0.000 0.778 220 P CB 1.266 32.285 31.700 -1.135 0.000 0.895 221 L N 4.252 125.296 121.223 -0.298 0.000 2.079 221 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 221 L C 1.907 178.820 176.870 0.071 0.000 1.081 221 L CA 2.495 57.298 54.840 -0.063 0.000 0.752 221 L CB -1.363 40.632 42.059 -0.107 0.000 0.896 221 L HN 0.375 nan 8.230 nan 0.000 0.433 222 S N -1.881 113.847 115.700 0.047 0.000 2.507 222 S HA -0.105 4.363 4.470 -0.003 0.000 0.235 222 S C 1.535 176.279 174.600 0.240 0.000 0.988 222 S CA 0.649 58.914 58.200 0.110 0.000 0.944 222 S CB -0.920 62.302 63.200 0.037 0.000 0.762 222 S HN 0.403 nan 8.310 nan 0.000 0.526 223 F N 2.071 122.071 119.950 0.083 0.000 2.765 223 F HA 0.388 4.914 4.527 -0.002 0.000 0.302 223 F C 0.908 176.890 175.800 0.303 0.000 1.111 223 F CA -0.589 57.581 58.000 0.282 0.000 1.359 223 F CB 0.367 39.551 39.000 0.305 0.000 1.097 223 F HN 0.222 nan 8.300 nan 0.000 0.577 224 V N -2.513 117.595 119.914 0.324 0.000 3.141 224 V HA 0.549 4.667 4.120 -0.003 0.000 0.312 224 V C -0.775 175.372 176.094 0.089 0.000 1.157 224 V CA -1.282 61.105 62.300 0.144 0.000 1.041 224 V CB 2.219 34.093 31.823 0.086 0.000 1.071 224 V HN -0.057 nan 8.190 nan 0.000 0.441 225 K N 2.342 122.752 120.400 0.018 0.000 2.307 225 K HA 0.534 4.852 4.320 -0.003 0.000 0.263 225 K C -0.944 175.649 176.600 -0.011 0.000 0.973 225 K CA -0.829 55.460 56.287 0.003 0.000 0.846 225 K CB 1.378 33.863 32.500 -0.025 0.000 1.100 225 K HN 0.724 nan 8.250 nan 0.000 0.438 226 I N 5.994 126.564 120.570 0.000 0.000 2.533 226 I HA 0.050 4.219 4.170 -0.003 0.000 0.284 226 I C 0.573 176.668 176.117 -0.037 0.000 1.109 226 I CA -0.048 61.245 61.300 -0.012 0.000 1.412 226 I CB 0.054 38.052 38.000 -0.002 0.000 1.396 226 I HN 0.603 nan 8.210 nan 0.000 0.543 227 L N 6.868 128.054 121.223 -0.062 0.000 2.439 227 L HA 0.388 4.726 4.340 -0.003 0.000 0.259 227 L C 0.688 177.512 176.870 -0.077 0.000 1.129 227 L CA -0.652 54.143 54.840 -0.075 0.000 0.803 227 L CB 0.636 42.633 42.059 -0.103 0.000 1.161 227 L HN 0.557 nan 8.230 nan 0.000 0.462 228 K N 0.000 120.358 120.400 -0.070 0.000 2.780 228 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 228 K CA 0.000 56.251 56.287 -0.061 0.000 0.838 228 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543