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 1puf_1_A DATA FIRST_RESID 193 DATA SEQUENCE NNPAANWLHA RSTRKKRCPY TKHQTLELEK EFLFNMYLTR DRRYEVARLL DATA SEQUENCE NLTERQVKIW FQNRRMKMKK INKDRAK 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 193 N HA 0.000 nan 4.740 nan 0.000 0.000 193 N C 0.000 175.476 175.510 -0.057 0.000 0.000 193 N CA 0.000 53.028 53.050 -0.038 0.000 0.000 193 N CB 0.000 38.469 38.487 -0.031 0.000 0.000 194 N N 0.289 118.941 118.700 -0.080 0.000 2.648 194 N HA -0.088 4.652 4.740 -0.000 0.000 0.265 194 N C -2.144 173.273 175.510 -0.156 0.000 1.100 194 N CA 0.892 53.868 53.050 -0.122 0.000 0.715 194 N CB -0.061 38.364 38.487 -0.104 0.000 0.881 194 N HN 0.482 nan 8.380 nan 0.000 0.548 195 P HA -0.012 nan 4.420 nan 0.000 0.226 195 P C 0.778 177.798 177.300 -0.466 0.000 1.153 195 P CA 1.244 64.237 63.100 -0.180 0.000 0.777 195 P CB 0.081 31.732 31.700 -0.082 0.000 0.794 196 A N -0.013 122.348 122.820 -0.766 0.000 2.238 196 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 196 A C 2.287 179.511 177.584 -0.600 0.000 1.177 196 A CA 0.776 51.930 52.037 -1.473 0.000 0.804 196 A CB -0.921 17.407 19.000 -1.120 0.000 0.823 196 A HN 0.188 nan 8.150 nan 0.000 0.482 197 A N 1.470 124.128 122.820 -0.271 0.000 1.884 197 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 197 A C 1.694 179.346 177.584 0.114 0.000 1.197 197 A CA 1.945 53.961 52.037 -0.035 0.000 0.637 197 A CB -0.790 18.180 19.000 -0.051 0.000 0.827 197 A HN 0.723 nan 8.150 nan 0.000 0.450 198 N N -1.736 117.026 118.700 0.104 0.000 2.398 198 N HA 0.012 4.752 4.740 -0.000 0.000 0.188 198 N C -0.479 175.203 175.510 0.288 0.000 1.122 198 N CA -0.463 52.700 53.050 0.189 0.000 0.866 198 N CB 0.100 38.689 38.487 0.170 0.000 0.970 198 N HN 0.556 nan 8.380 nan 0.000 0.462 199 W N 1.263 122.530 121.300 -0.054 0.000 2.086 199 W HA 0.237 4.895 4.660 -0.002 0.000 0.355 199 W C 0.594 176.861 176.519 -0.421 0.000 1.313 199 W CA -0.825 56.385 57.345 -0.225 0.000 1.358 199 W CB -0.011 29.288 29.460 -0.268 0.000 1.166 199 W HN -0.156 nan 8.180 nan 0.000 0.630 200 L N 3.160 124.328 121.223 -0.091 0.000 2.410 200 L HA 0.094 4.434 4.340 -0.000 0.000 0.273 200 L C 0.263 176.955 176.870 -0.297 0.000 1.152 200 L CA 0.309 55.071 54.840 -0.130 0.000 0.855 200 L CB -0.652 41.371 42.059 -0.059 0.000 1.129 200 L HN 0.326 nan 8.230 nan 0.000 0.463 201 H N 1.505 120.629 119.070 0.091 0.000 2.622 201 H HA 0.485 5.041 4.556 -0.000 0.000 0.363 201 H C -0.248 175.109 175.328 0.048 0.000 1.151 201 H CA -0.814 55.276 56.048 0.071 0.000 1.184 201 H CB 2.065 31.858 29.762 0.051 0.000 1.643 201 H HN 0.671 nan 8.280 nan 0.000 0.531 202 A N 2.617 125.540 122.820 0.171 0.000 2.440 202 A HA 0.190 4.510 4.320 -0.000 0.000 0.251 202 A C 0.721 178.360 177.584 0.091 0.000 1.089 202 A CA -0.309 51.788 52.037 0.101 0.000 0.779 202 A CB 0.051 19.098 19.000 0.078 0.000 1.022 202 A HN 0.728 nan 8.150 nan 0.000 0.492 203 R N 2.202 122.742 120.500 0.067 0.000 2.449 203 R HA 0.086 4.426 4.340 -0.000 0.000 0.296 203 R C 1.276 177.600 176.300 0.039 0.000 1.047 203 R CA 0.643 56.774 56.100 0.051 0.000 1.018 203 R CB 0.401 30.727 30.300 0.042 0.000 0.962 203 R HN 0.838 nan 8.270 nan 0.000 0.428 204 S N 1.990 117.707 115.700 0.029 0.000 2.559 204 S HA -0.112 4.358 4.470 -0.000 0.000 0.250 204 S C 0.990 175.602 174.600 0.020 0.000 0.977 204 S CA 1.617 59.828 58.200 0.019 0.000 0.958 204 S CB -0.145 63.059 63.200 0.006 0.000 0.751 204 S HN 0.817 nan 8.310 nan 0.000 0.534 205 T N -1.446 113.122 114.554 0.024 0.000 3.228 205 T HA 0.359 4.708 4.350 -0.000 0.000 0.278 205 T C 0.188 174.905 174.700 0.028 0.000 1.014 205 T CA -0.626 61.488 62.100 0.023 0.000 0.904 205 T CB -0.037 68.844 68.868 0.021 0.000 1.110 205 T HN 0.249 nan 8.240 nan 0.000 0.541 206 R N 2.025 122.544 120.500 0.031 0.000 2.390 206 R HA 0.318 4.658 4.340 -0.000 0.000 0.291 206 R C 0.191 176.512 176.300 0.035 0.000 1.070 206 R CA -0.636 55.484 56.100 0.034 0.000 1.014 206 R CB 0.635 30.957 30.300 0.037 0.000 1.007 206 R HN 0.232 nan 8.270 nan 0.000 0.466 207 K N 3.745 124.168 120.400 0.040 0.000 2.448 207 K HA -0.061 4.259 4.320 -0.000 0.000 0.278 207 K C -0.396 176.230 176.600 0.043 0.000 1.009 207 K CA 0.209 56.522 56.287 0.043 0.000 0.995 207 K CB 0.617 33.149 32.500 0.053 0.000 0.917 207 K HN 0.492 nan 8.250 nan 0.000 0.481 208 K N 4.555 124.979 120.400 0.041 0.000 2.350 208 K HA 0.024 4.344 4.320 -0.000 0.000 0.279 208 K C -0.189 176.439 176.600 0.046 0.000 1.027 208 K CA -0.240 56.070 56.287 0.038 0.000 0.969 208 K CB 0.639 33.159 32.500 0.033 0.000 0.954 208 K HN 0.570 nan 8.250 nan 0.000 0.474 209 R N 2.893 123.415 120.500 0.038 0.000 2.504 209 R HA -0.057 4.283 4.340 -0.000 0.000 0.291 209 R C -0.920 175.410 176.300 0.050 0.000 0.974 209 R CA 0.319 56.440 56.100 0.035 0.000 1.077 209 R CB 0.038 30.344 30.300 0.010 0.000 0.926 209 R HN 0.573 nan 8.270 nan 0.000 0.407 210 C N 7.125 126.475 119.300 0.082 0.000 2.335 210 C HA 0.318 4.778 4.460 -0.000 0.000 0.318 210 C C -2.077 172.997 174.990 0.140 0.000 1.150 210 C CA -1.771 57.322 59.018 0.125 0.000 1.466 210 C CB 1.009 28.860 27.740 0.184 0.000 2.024 210 C HN 0.679 nan 8.230 nan 0.000 0.429 211 P HA 0.083 nan 4.420 nan 0.000 0.266 211 P C -0.624 176.807 177.300 0.219 0.000 1.195 211 P CA 0.189 63.310 63.100 0.036 0.000 0.768 211 P CB 0.286 32.005 31.700 0.032 0.000 0.838 212 Y N -0.052 120.279 120.300 0.052 0.000 2.326 212 Y HA 0.300 4.851 4.550 0.001 0.000 0.324 212 Y C 1.547 177.466 175.900 0.031 0.000 1.291 212 Y CA -1.417 56.705 58.100 0.035 0.000 1.348 212 Y CB -0.377 38.097 38.460 0.022 0.000 1.294 212 Y HN 0.291 nan 8.280 nan 0.000 0.525 213 T N -2.165 112.506 114.554 0.195 0.000 2.849 213 T HA 0.205 4.554 4.350 -0.000 0.000 0.284 213 T C 1.174 175.942 174.700 0.113 0.000 1.004 213 T CA -0.791 61.385 62.100 0.126 0.000 1.021 213 T CB 1.060 69.993 68.868 0.109 0.000 1.013 213 T HN 0.536 nan 8.240 nan 0.000 0.527 214 K N -0.185 120.273 120.400 0.096 0.000 2.074 214 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 214 K C 2.137 178.787 176.600 0.083 0.000 1.048 214 K CA 1.873 58.209 56.287 0.082 0.000 0.926 214 K CB -0.674 31.870 32.500 0.073 0.000 0.713 214 K HN 0.870 nan 8.250 nan 0.000 0.444 215 H N 0.023 119.098 119.070 0.009 0.000 2.321 215 H HA -0.045 4.511 4.556 -0.000 0.000 0.300 215 H C 1.825 177.131 175.328 -0.036 0.000 1.087 215 H CA 2.128 58.168 56.048 -0.012 0.000 1.319 215 H CB 0.072 29.823 29.762 -0.018 0.000 1.379 215 H HN 0.307 nan 8.280 nan 0.000 0.501 216 Q N -0.700 119.026 119.800 -0.125 0.000 2.050 216 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 216 Q C 2.313 178.163 176.000 -0.250 0.000 0.980 216 Q CA 1.975 57.631 55.803 -0.245 0.000 0.840 216 Q CB -0.022 28.627 28.738 -0.148 0.000 0.898 216 Q HN 0.457 nan 8.270 nan 0.000 0.424 217 T N 1.433 115.936 114.554 -0.085 0.000 2.684 217 T HA -0.126 4.223 4.350 -0.000 0.000 0.267 217 T C 1.718 176.359 174.700 -0.098 0.000 1.036 217 T CA 0.861 62.936 62.100 -0.043 0.000 1.148 217 T CB -0.125 68.800 68.868 0.096 0.000 0.863 217 T HN 0.116 nan 8.240 nan 0.000 0.436 218 L N 1.112 122.284 121.223 -0.084 0.000 2.083 218 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 218 L C 2.651 179.447 176.870 -0.124 0.000 1.083 218 L CA 1.672 56.473 54.840 -0.065 0.000 0.752 218 L CB -1.103 40.941 42.059 -0.026 0.000 0.899 218 L HN 0.280 nan 8.230 nan 0.000 0.433 219 E N -0.100 119.947 120.200 -0.254 0.000 2.106 219 E HA -0.132 4.218 4.350 -0.000 0.000 0.192 219 E C 2.419 178.890 176.600 -0.216 0.000 0.984 219 E CA 0.703 56.953 56.400 -0.249 0.000 0.806 219 E CB -0.079 29.383 29.700 -0.396 0.000 0.750 219 E HN 0.436 nan 8.360 nan 0.000 0.458 220 L N 0.722 121.715 121.223 -0.383 0.000 2.056 220 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 220 L C 2.558 179.220 176.870 -0.346 0.000 1.078 220 L CA 1.082 55.563 54.840 -0.598 0.000 0.749 220 L CB -0.250 40.894 42.059 -1.525 0.000 0.901 220 L HN 0.058 nan 8.230 nan 0.000 0.433 221 E N 0.828 120.934 120.200 -0.156 0.000 2.085 221 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 221 E C 2.054 178.769 176.600 0.191 0.000 0.994 221 E CA 1.589 58.084 56.400 0.159 0.000 0.801 221 E CB -0.003 29.788 29.700 0.153 0.000 0.743 221 E HN 0.251 nan 8.360 nan 0.000 0.453 222 K N -0.148 120.312 120.400 0.100 0.000 2.211 222 K HA -0.162 4.158 4.320 -0.000 0.000 0.203 222 K C 2.063 178.785 176.600 0.204 0.000 1.050 222 K CA 1.318 57.681 56.287 0.127 0.000 0.945 222 K CB -0.051 32.484 32.500 0.058 0.000 0.732 222 K HN 0.080 nan 8.250 nan 0.000 0.451 223 E N 0.726 121.065 120.200 0.232 0.000 2.152 223 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 223 E C 1.558 178.518 176.600 0.599 0.000 0.983 223 E CA 0.681 57.310 56.400 0.383 0.000 0.818 223 E CB -0.181 29.752 29.700 0.387 0.000 0.758 223 E HN 0.175 nan 8.360 nan 0.000 0.467 224 F N 0.877 121.028 119.950 0.335 0.000 2.075 224 F HA -0.090 4.438 4.527 0.000 0.000 0.297 224 F C 1.732 177.657 175.800 0.209 0.000 1.113 224 F CA 1.472 59.606 58.000 0.224 0.000 1.218 224 F CB -0.396 38.589 39.000 -0.026 0.000 0.984 224 F HN 0.041 nan 8.300 nan 0.000 0.472 225 L N -1.117 120.195 121.223 0.148 0.000 2.191 225 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 225 L C 2.390 179.294 176.870 0.057 0.000 1.103 225 L CA 1.028 55.879 54.840 0.018 0.000 0.769 225 L CB -0.927 41.193 42.059 0.102 0.000 0.908 225 L HN 0.212 nan 8.230 nan 0.000 0.438 226 F N 1.599 121.575 119.950 0.044 0.000 2.163 226 F HA -0.032 4.495 4.527 -0.000 0.000 0.297 226 F C 1.092 176.909 175.800 0.029 0.000 1.094 226 F CA 1.139 59.163 58.000 0.040 0.000 1.290 226 F CB -0.239 38.798 39.000 0.062 0.000 1.017 226 F HN 0.093 nan 8.300 nan 0.000 0.483 227 N N -0.325 118.298 118.700 -0.127 0.000 2.616 227 N HA 0.336 5.076 4.740 -0.000 0.000 0.281 227 N C 0.118 175.643 175.510 0.026 0.000 1.145 227 N CA -0.091 52.849 53.050 -0.184 0.000 0.919 227 N CB -0.488 37.864 38.487 -0.226 0.000 1.509 227 N HN 0.173 nan 8.380 nan 0.000 0.537 228 M N 0.197 119.719 119.600 -0.129 0.000 2.629 228 M HA 0.078 4.558 4.480 -0.000 0.000 0.257 228 M C -0.728 175.517 176.300 -0.091 0.000 1.071 228 M CA 1.323 56.456 55.300 -0.279 0.000 1.077 228 M CB -0.271 31.988 32.600 -0.569 0.000 1.423 228 M HN 0.745 nan 8.290 nan 0.000 0.508 229 Y N -0.191 120.200 120.300 0.151 0.000 2.361 229 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 229 Y C -0.350 175.538 175.900 -0.020 0.000 0.965 229 Y CA -1.120 57.048 58.100 0.113 0.000 1.091 229 Y CB 0.993 39.485 38.460 0.053 0.000 1.182 229 Y HN -0.116 nan 8.280 nan 0.000 0.450 230 L N 3.155 124.348 121.223 -0.049 0.000 2.436 230 L HA 0.462 4.802 4.340 -0.000 0.000 0.265 230 L C 0.661 177.512 176.870 -0.031 0.000 1.168 230 L CA -0.466 54.270 54.840 -0.174 0.000 0.815 230 L CB 0.816 42.643 42.059 -0.385 0.000 1.109 230 L HN 0.699 nan 8.230 nan 0.000 0.462 231 T N -1.769 112.771 114.554 -0.024 0.000 2.944 231 T HA 0.307 4.657 4.350 -0.000 0.000 0.284 231 T C 0.878 175.570 174.700 -0.013 0.000 1.010 231 T CA -0.810 61.291 62.100 0.003 0.000 1.025 231 T CB 1.681 70.562 68.868 0.022 0.000 1.079 231 T HN 0.603 nan 8.240 nan 0.000 0.516 232 R N 0.312 120.811 120.500 -0.002 0.000 2.105 232 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 232 R C 1.403 177.698 176.300 -0.009 0.000 1.135 232 R CA 2.141 58.239 56.100 -0.005 0.000 0.967 232 R CB -0.360 29.941 30.300 0.003 0.000 0.861 232 R HN 0.726 nan 8.270 nan 0.000 0.442 233 D N -0.463 119.935 120.400 -0.003 0.000 2.137 233 D HA -0.111 4.529 4.640 -0.000 0.000 0.202 233 D C 1.911 178.206 176.300 -0.008 0.000 0.970 233 D CA 0.624 54.622 54.000 -0.003 0.000 0.837 233 D CB -0.155 40.648 40.800 0.005 0.000 0.981 233 D HN 0.083 nan 8.370 nan 0.000 0.475 234 R N 1.156 121.654 120.500 -0.004 0.000 2.096 234 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 234 R C 2.223 178.498 176.300 -0.042 0.000 1.127 234 R CA 0.705 56.801 56.100 -0.007 0.000 0.968 234 R CB -0.480 29.837 30.300 0.027 0.000 0.861 234 R HN 0.208 nan 8.270 nan 0.000 0.440 235 R N -0.723 119.737 120.500 -0.067 0.000 2.081 235 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 235 R C 2.669 178.943 176.300 -0.042 0.000 1.131 235 R CA 1.969 58.020 56.100 -0.081 0.000 0.960 235 R CB -0.603 29.651 30.300 -0.077 0.000 0.856 235 R HN 0.321 nan 8.270 nan 0.000 0.436 236 Y N -0.565 119.718 120.300 -0.029 0.000 2.165 236 Y HA -0.184 4.366 4.550 -0.000 0.000 0.286 236 Y C 2.598 178.484 175.900 -0.024 0.000 1.155 236 Y CA 2.326 60.413 58.100 -0.020 0.000 1.164 236 Y CB -1.424 37.028 38.460 -0.014 0.000 0.978 236 Y HN 0.621 nan 8.280 nan 0.000 0.513 237 E N -0.330 119.855 120.200 -0.025 0.000 2.072 237 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 237 E C 2.318 178.898 176.600 -0.034 0.000 0.982 237 E CA 1.444 57.828 56.400 -0.027 0.000 0.803 237 E CB -1.114 28.569 29.700 -0.028 0.000 0.755 237 E HN 0.606 nan 8.360 nan 0.000 0.453 238 V N 0.981 120.874 119.914 -0.037 0.000 2.358 238 V HA -0.118 4.002 4.120 -0.000 0.000 0.246 238 V C 2.952 179.012 176.094 -0.057 0.000 1.047 238 V CA 1.738 64.011 62.300 -0.044 0.000 1.035 238 V CB -0.712 31.094 31.823 -0.028 0.000 0.658 238 V HN 0.672 nan 8.190 nan 0.000 0.452 239 A N 0.462 123.253 122.820 -0.048 0.000 1.865 239 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 239 A C 2.547 180.100 177.584 -0.052 0.000 1.191 239 A CA 3.076 55.082 52.037 -0.052 0.000 0.623 239 A CB -0.869 18.111 19.000 -0.032 0.000 0.826 239 A HN 0.502 nan 8.150 nan 0.000 0.444 240 R N -0.331 120.146 120.500 -0.038 0.000 2.080 240 R HA -0.032 4.308 4.340 -0.000 0.000 0.236 240 R C 2.310 178.592 176.300 -0.031 0.000 1.137 240 R CA 1.790 57.871 56.100 -0.031 0.000 0.943 240 R CB -1.676 28.610 30.300 -0.023 0.000 0.846 240 R HN 0.664 nan 8.270 nan 0.000 0.431 241 L N -0.004 121.200 121.223 -0.031 0.000 2.081 241 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 241 L C 2.041 178.902 176.870 -0.015 0.000 1.080 241 L CA 1.709 56.537 54.840 -0.020 0.000 0.754 241 L CB -0.020 42.024 42.059 -0.025 0.000 0.893 241 L HN 0.447 nan 8.230 nan 0.000 0.433 242 L N -1.330 119.863 121.223 -0.051 0.000 2.640 242 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 242 L C 0.777 177.598 176.870 -0.081 0.000 1.123 242 L CA 0.084 54.883 54.840 -0.068 0.000 0.900 242 L CB -0.232 41.734 42.059 -0.154 0.000 1.146 242 L HN 0.397 nan 8.230 nan 0.000 0.484 243 N N 1.234 119.894 118.700 -0.067 0.000 2.756 243 N HA -0.174 4.566 4.740 -0.000 0.000 0.248 243 N C -0.759 174.690 175.510 -0.101 0.000 1.062 243 N CA -0.063 52.948 53.050 -0.065 0.000 0.696 243 N CB -0.546 37.913 38.487 -0.047 0.000 0.946 243 N HN 0.256 nan 8.380 nan 0.000 0.548 244 L N 0.399 121.550 121.223 -0.119 0.000 2.333 244 L HA 0.505 4.845 4.340 -0.000 0.000 0.263 244 L C 0.995 177.820 176.870 -0.075 0.000 1.014 244 L CA -0.790 53.960 54.840 -0.150 0.000 0.820 244 L CB 1.846 43.755 42.059 -0.251 0.000 1.352 244 L HN 0.156 nan 8.230 nan 0.000 0.421 245 T N -3.257 111.273 114.554 -0.041 0.000 2.868 245 T HA 0.157 4.507 4.350 -0.000 0.000 0.292 245 T C 0.789 175.493 174.700 0.006 0.000 1.028 245 T CA -0.525 61.570 62.100 -0.007 0.000 1.059 245 T CB 1.065 69.942 68.868 0.016 0.000 0.991 245 T HN 0.671 nan 8.240 nan 0.000 0.531 246 E N 0.336 120.543 120.200 0.012 0.000 2.153 246 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 246 E C 2.310 178.939 176.600 0.049 0.000 0.988 246 E CA 1.192 57.604 56.400 0.020 0.000 0.811 246 E CB -0.115 29.593 29.700 0.013 0.000 0.746 246 E HN 0.763 nan 8.360 nan 0.000 0.466 247 R N 1.411 121.944 120.500 0.054 0.000 2.081 247 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 247 R C 2.041 178.410 176.300 0.116 0.000 1.131 247 R CA 1.677 57.823 56.100 0.076 0.000 0.960 247 R CB -0.204 30.134 30.300 0.064 0.000 0.856 247 R HN 0.111 nan 8.270 nan 0.000 0.436 248 Q N 0.091 119.963 119.800 0.119 0.000 2.124 248 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 248 Q C 2.179 178.332 176.000 0.256 0.000 0.977 248 Q CA 1.743 57.662 55.803 0.193 0.000 0.850 248 Q CB 0.088 28.914 28.738 0.147 0.000 0.901 248 Q HN 0.246 nan 8.270 nan 0.000 0.429 249 V N 1.153 121.173 119.914 0.177 0.000 2.379 249 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 249 V C 2.262 178.561 176.094 0.342 0.000 1.044 249 V CA 1.811 64.254 62.300 0.238 0.000 1.036 249 V CB -0.496 31.387 31.823 0.099 0.000 0.664 249 V HN 0.325 nan 8.190 nan 0.000 0.453 250 K N 0.069 120.593 120.400 0.207 0.000 2.032 250 K HA -0.193 4.127 4.320 -0.000 0.000 0.209 250 K C 2.105 178.858 176.600 0.256 0.000 1.048 250 K CA 1.746 58.147 56.287 0.189 0.000 0.927 250 K CB -0.142 32.426 32.500 0.114 0.000 0.712 250 K HN 0.284 nan 8.250 nan 0.000 0.441 251 I N 0.114 120.824 120.570 0.232 0.000 2.315 251 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 251 I C 2.149 178.394 176.117 0.213 0.000 1.117 251 I CA 0.976 62.389 61.300 0.188 0.000 1.404 251 I CB -1.173 36.920 38.000 0.154 0.000 1.071 251 I HN 0.437 nan 8.210 nan 0.000 0.419 252 W N 1.219 122.606 121.300 0.146 0.000 2.358 252 W HA -0.255 4.406 4.660 0.000 0.000 0.303 252 W C 2.392 178.897 176.519 -0.024 0.000 1.208 252 W CA 1.426 58.819 57.345 0.079 0.000 1.274 252 W CB -0.462 29.104 29.460 0.177 0.000 1.138 252 W HN -0.056 nan 8.180 nan 0.000 0.515 253 F N 0.810 120.956 119.950 0.326 0.000 2.171 253 F HA -0.225 4.303 4.527 0.001 0.000 0.300 253 F C 2.559 178.305 175.800 -0.091 0.000 1.090 253 F CA 2.163 60.256 58.000 0.154 0.000 1.293 253 F CB -1.020 38.129 39.000 0.249 0.000 1.013 253 F HN -0.039 nan 8.300 nan 0.000 0.486 254 Q N -0.278 119.596 119.800 0.124 0.000 2.084 254 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 254 Q C 1.985 177.907 176.000 -0.130 0.000 0.978 254 Q CA 1.420 57.233 55.803 0.018 0.000 0.844 254 Q CB -0.297 28.477 28.738 0.060 0.000 0.898 254 Q HN 0.346 nan 8.270 nan 0.000 0.426 255 N N 0.533 119.100 118.700 -0.222 0.000 2.188 255 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 255 N C 1.703 176.903 175.510 -0.516 0.000 1.018 255 N CA 0.968 53.819 53.050 -0.332 0.000 0.858 255 N CB -0.165 38.101 38.487 -0.369 0.000 0.989 255 N HN 0.071 nan 8.380 nan 0.000 0.426 256 R N 1.664 121.672 120.500 -0.820 0.000 2.096 256 R HA 0.087 4.427 4.340 -0.000 0.000 0.235 256 R C 1.959 177.858 176.300 -0.668 0.000 1.127 256 R CA 1.206 56.653 56.100 -1.088 0.000 0.968 256 R CB -0.123 29.029 30.300 -1.913 0.000 0.861 256 R HN 0.169 nan 8.270 nan 0.000 0.440 257 R N -0.828 119.439 120.500 -0.389 0.000 2.115 257 R HA 0.012 4.352 4.340 -0.000 0.000 0.226 257 R C 1.905 178.142 176.300 -0.105 0.000 1.100 257 R CA 1.230 57.267 56.100 -0.106 0.000 0.980 257 R CB -0.118 30.171 30.300 -0.018 0.000 0.875 257 R HN 0.236 nan 8.270 nan 0.000 0.445 258 M N 0.508 120.016 119.600 -0.154 0.000 2.254 258 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 258 M C 2.066 178.284 176.300 -0.135 0.000 1.066 258 M CA 1.347 56.576 55.300 -0.117 0.000 1.123 258 M CB -0.536 31.993 32.600 -0.118 0.000 1.388 258 M HN 0.029 nan 8.290 nan 0.000 0.425 259 K N 0.413 120.689 120.400 -0.207 0.000 2.057 259 K HA -0.127 4.193 4.320 -0.000 0.000 0.206 259 K C 2.084 178.607 176.600 -0.129 0.000 1.050 259 K CA 1.051 57.223 56.287 -0.192 0.000 0.935 259 K CB -0.069 32.262 32.500 -0.281 0.000 0.715 259 K HN 0.204 nan 8.250 nan 0.000 0.439 260 M N 1.112 120.644 119.600 -0.114 0.000 2.117 260 M HA -0.223 4.257 4.480 -0.000 0.000 0.262 260 M C 2.174 178.462 176.300 -0.021 0.000 1.065 260 M CA 1.755 57.037 55.300 -0.031 0.000 1.114 260 M CB -0.099 32.530 32.600 0.049 0.000 1.361 260 M HN 0.049 nan 8.290 nan 0.000 0.408 261 K N 0.331 120.715 120.400 -0.028 0.000 2.026 261 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 261 K C 2.125 178.707 176.600 -0.030 0.000 1.048 261 K CA 1.770 58.046 56.287 -0.019 0.000 0.929 261 K CB -0.233 32.255 32.500 -0.019 0.000 0.713 261 K HN 0.317 nan 8.250 nan 0.000 0.439 262 K N 0.724 121.095 120.400 -0.048 0.000 2.063 262 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 262 K C 2.089 178.666 176.600 -0.039 0.000 1.048 262 K CA 1.658 57.916 56.287 -0.049 0.000 0.928 262 K CB -0.115 32.346 32.500 -0.066 0.000 0.713 262 K HN 0.206 nan 8.250 nan 0.000 0.442 263 I N 1.011 121.557 120.570 -0.040 0.000 2.252 263 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 263 I C 1.793 177.900 176.117 -0.018 0.000 1.102 263 I CA 1.432 62.714 61.300 -0.029 0.000 1.385 263 I CB -0.343 37.640 38.000 -0.028 0.000 1.064 263 I HN 0.314 nan 8.210 nan 0.000 0.414 264 N N 0.527 119.220 118.700 -0.013 0.000 2.309 264 N HA -0.171 4.569 4.740 -0.000 0.000 0.182 264 N C 2.058 177.563 175.510 -0.008 0.000 1.018 264 N CA 1.227 54.273 53.050 -0.006 0.000 0.876 264 N CB -0.087 38.400 38.487 0.001 0.000 0.972 264 N HN 0.327 nan 8.380 nan 0.000 0.434 265 K N 0.865 121.257 120.400 -0.013 0.000 2.167 265 K HA -0.036 4.283 4.320 -0.000 0.000 0.203 265 K C 1.706 178.297 176.600 -0.015 0.000 1.052 265 K CA 1.617 57.895 56.287 -0.014 0.000 0.956 265 K CB -1.550 30.939 32.500 -0.018 0.000 0.735 265 K HN 0.459 nan 8.250 nan 0.000 0.451 266 D N 0.600 120.989 120.400 -0.017 0.000 2.264 266 D HA -0.098 4.542 4.640 -0.000 0.000 0.208 266 D C 2.214 178.506 176.300 -0.013 0.000 0.966 266 D CA 1.144 55.134 54.000 -0.017 0.000 0.864 266 D CB -0.197 40.590 40.800 -0.020 0.000 0.933 266 D HN 0.623 nan 8.370 nan 0.000 0.499 267 R N -0.554 119.940 120.500 -0.010 0.000 2.103 267 R HA 0.344 4.684 4.340 -0.000 0.000 0.212 267 R C 1.860 178.157 176.300 -0.006 0.000 1.107 267 R CA 0.654 56.749 56.100 -0.007 0.000 1.025 267 R CB 0.309 30.606 30.300 -0.005 0.000 0.929 267 R HN 0.281 nan 8.270 nan 0.000 0.456 268 A N 2.405 125.222 122.820 -0.006 0.000 3.077 268 A HA 0.302 4.622 4.320 -0.000 0.000 0.255 268 A C 0.580 178.160 177.584 -0.006 0.000 1.728 268 A CA -0.045 51.989 52.037 -0.005 0.000 1.383 268 A CB -0.904 18.094 19.000 -0.004 0.000 1.097 268 A HN 0.289 nan 8.150 nan 0.000 0.634 269 K N 0.000 120.396 120.400 -0.007 0.000 0.000 269 K HA 0.000 4.320 4.320 -0.000 0.000 0.000 269 K CA 0.000 56.283 56.287 -0.007 0.000 0.000 269 K CB 0.000 32.495 32.500 -0.007 0.000 0.000 269 K HN 0.000 nan 8.250 nan 0.000 0.000