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 2bos_1_B DATA FIRST_RESID 202 DATA SEQUENCE ADcAKGKIEF SKYNEDNTFT VKVSGREYWT NRWNLQPLLQ SAQLTGMTVT DATA SEQUENCE IISNTcSSGS GFAEVQFN 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 202 A HA 0.000 nan 4.320 nan 0.000 0.244 202 A C 0.000 177.528 177.584 -0.094 0.000 1.274 202 A CA 0.000 52.000 52.037 -0.062 0.000 0.836 202 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 203 D N 1.160 121.504 120.400 -0.094 0.000 2.352 203 D HA 0.380 5.022 4.640 0.003 0.000 0.245 203 D C 0.857 177.076 176.300 -0.135 0.000 1.224 203 D CA -0.111 53.814 54.000 -0.126 0.000 0.879 203 D CB 0.796 41.536 40.800 -0.100 0.000 1.057 203 D HN 0.484 nan 8.370 nan 0.000 0.491 204 c N 2.091 120.565 118.600 -0.210 0.000 2.485 204 c HA 0.486 5.058 4.570 0.003 0.000 0.278 204 c C 1.082 175.079 174.090 -0.155 0.000 1.356 204 c CA 0.079 56.290 56.329 -0.197 0.000 1.747 204 c CB -0.573 41.716 42.510 -0.368 0.000 2.001 204 c HN 0.721 nan 8.230 nan 0.000 0.501 205 A N -0.098 122.587 122.820 -0.226 0.000 2.599 205 A HA 0.682 5.004 4.320 0.003 0.000 0.294 205 A C -1.216 176.267 177.584 -0.169 0.000 1.055 205 A CA -0.476 51.477 52.037 -0.139 0.000 0.683 205 A CB 0.957 19.909 19.000 -0.080 0.000 1.278 205 A HN 0.239 nan 8.150 nan 0.000 0.412 206 K N 1.023 121.358 120.400 -0.109 0.000 2.565 206 K HA 0.656 4.978 4.320 0.003 0.000 0.249 206 K C -0.195 176.362 176.600 -0.070 0.000 0.958 206 K CA 0.333 56.557 56.287 -0.106 0.000 0.806 206 K CB 1.804 34.251 32.500 -0.089 0.000 1.194 206 K HN 2.190 nan 8.250 nan 0.000 0.434 207 G N 2.230 110.990 108.800 -0.068 0.000 2.333 207 G HA2 0.133 4.095 3.960 0.003 0.000 0.288 207 G HA3 0.133 4.095 3.960 0.003 0.000 0.288 207 G C -1.708 173.175 174.900 -0.028 0.000 1.286 207 G CA -0.917 44.160 45.100 -0.038 0.000 0.865 207 G HN 0.330 nan 8.290 nan 0.000 0.506 208 K N -0.056 120.339 120.400 -0.008 0.000 2.126 208 K HA 0.504 4.826 4.320 0.003 0.000 0.257 208 K C 0.310 176.912 176.600 0.004 0.000 1.007 208 K CA -0.577 55.717 56.287 0.011 0.000 0.928 208 K CB 1.176 33.690 32.500 0.024 0.000 1.013 208 K HN 0.443 nan 8.250 nan 0.000 0.473 209 I N 2.055 122.641 120.570 0.027 0.000 2.452 209 I HA -0.054 4.118 4.170 0.003 0.000 0.287 209 I C 1.851 177.979 176.117 0.019 0.000 1.079 209 I CA 0.231 61.541 61.300 0.017 0.000 1.387 209 I CB 0.633 38.679 38.000 0.077 0.000 1.404 209 I HN 0.707 nan 8.210 nan 0.000 0.522 210 E N 7.268 127.448 120.200 -0.033 0.000 2.051 210 E HA -0.090 4.262 4.350 0.003 0.000 0.189 210 E C -0.198 176.476 176.600 0.122 0.000 0.979 210 E CA 0.920 57.331 56.400 0.019 0.000 0.803 210 E CB 0.398 30.090 29.700 -0.015 0.000 0.761 210 E HN 0.523 nan 8.360 nan 0.000 0.451 211 F N -0.698 119.271 119.950 0.032 0.000 2.686 211 F HA 0.589 5.117 4.527 0.002 0.000 0.311 211 F C -1.075 174.729 175.800 0.007 0.000 1.128 211 F CA -1.043 56.971 58.000 0.022 0.000 0.946 211 F CB 1.092 40.096 39.000 0.005 0.000 1.336 211 F HN -0.115 nan 8.300 nan 0.000 0.457 212 S N 0.972 116.885 115.700 0.356 0.000 2.634 212 S HA 0.818 5.290 4.470 0.003 0.000 0.296 212 S C -1.470 173.161 174.600 0.051 0.000 1.104 212 S CA -0.902 57.339 58.200 0.068 0.000 0.920 212 S CB 2.321 65.529 63.200 0.013 0.000 1.111 212 S HN 1.068 nan 8.310 nan 0.000 0.493 213 K N 0.570 120.771 120.400 -0.331 0.000 2.550 213 K HA 0.356 4.678 4.320 0.003 0.000 0.252 213 K C -2.290 174.133 176.600 -0.295 0.000 0.943 213 K CA -0.640 55.549 56.287 -0.162 0.000 0.806 213 K CB 1.708 34.227 32.500 0.032 0.000 1.289 213 K HN 0.761 nan 8.250 nan 0.000 0.435 214 Y N 4.273 124.527 120.300 -0.077 0.000 2.350 214 Y HA 0.328 4.880 4.550 0.003 0.000 0.340 214 Y C -0.472 175.478 175.900 0.083 0.000 1.006 214 Y CA -0.193 57.994 58.100 0.145 0.000 1.166 214 Y CB 0.706 39.309 38.460 0.238 0.000 1.168 214 Y HN 0.566 nan 8.280 nan 0.000 0.502 215 N N 4.483 123.061 118.700 -0.204 0.000 2.495 215 N HA 0.052 4.794 4.740 0.003 0.000 0.280 215 N C 0.716 176.182 175.510 -0.074 0.000 1.168 215 N CA -0.358 52.635 53.050 -0.096 0.000 0.978 215 N CB 1.226 39.647 38.487 -0.111 0.000 1.191 215 N HN 0.830 nan 8.380 nan 0.000 0.497 216 E N 0.117 120.326 120.200 0.015 0.000 2.209 216 E HA -0.200 4.151 4.350 0.003 0.000 0.196 216 E C 0.004 176.624 176.600 0.034 0.000 0.993 216 E CA 1.165 57.600 56.400 0.059 0.000 0.819 216 E CB 0.134 29.855 29.700 0.035 0.000 0.745 216 E HN 0.555 nan 8.360 nan 0.000 0.477 217 D N -0.729 119.656 120.400 -0.025 0.000 2.325 217 D HA -0.061 4.581 4.640 0.003 0.000 0.234 217 D C -0.053 176.252 176.300 0.008 0.000 1.122 217 D CA 0.031 54.026 54.000 -0.009 0.000 0.850 217 D CB -0.182 40.590 40.800 -0.047 0.000 0.921 217 D HN 0.094 nan 8.370 nan 0.000 0.513 218 N N -0.482 118.176 118.700 -0.071 0.000 2.909 218 N HA -0.164 4.578 4.740 0.003 0.000 0.242 218 N C 0.084 175.526 175.510 -0.113 0.000 0.975 218 N CA 1.387 54.353 53.050 -0.140 0.000 0.921 218 N CB -2.134 36.446 38.487 0.155 0.000 1.112 218 N HN 0.629 nan 8.380 nan 0.000 0.581 219 T N -2.141 112.370 114.554 -0.072 0.000 2.770 219 T HA 0.608 4.960 4.350 0.003 0.000 0.281 219 T C -0.119 174.640 174.700 0.098 0.000 0.981 219 T CA -0.476 61.682 62.100 0.097 0.000 0.955 219 T CB 1.459 70.423 68.868 0.160 0.000 1.060 219 T HN 0.139 nan 8.240 nan 0.000 0.531 220 F N -0.058 119.941 119.950 0.082 0.000 2.573 220 F HA 0.503 5.032 4.527 0.003 0.000 0.316 220 F C -0.607 175.344 175.800 0.251 0.000 1.148 220 F CA -0.452 57.613 58.000 0.108 0.000 0.940 220 F CB 2.089 41.169 39.000 0.134 0.000 1.214 220 F HN 0.752 nan 8.300 nan 0.000 0.448 221 T N 5.442 119.954 114.554 -0.070 0.000 2.895 221 T HA 0.710 5.062 4.350 0.003 0.000 0.283 221 T C -0.926 173.745 174.700 -0.048 0.000 1.014 221 T CA -0.551 61.613 62.100 0.107 0.000 1.037 221 T CB 1.567 70.502 68.868 0.113 0.000 1.006 221 T HN 0.566 nan 8.240 nan 0.000 0.468 222 V N 0.326 120.293 119.914 0.087 0.000 2.925 222 V HA 0.754 4.876 4.120 0.003 0.000 0.311 222 V C -0.842 175.130 176.094 -0.202 0.000 1.104 222 V CA -1.236 61.036 62.300 -0.046 0.000 0.954 222 V CB 1.994 33.888 31.823 0.119 0.000 1.022 222 V HN 0.789 nan 8.190 nan 0.000 0.427 223 K N 2.387 122.503 120.400 -0.474 0.000 2.307 223 K HA 0.807 5.129 4.320 0.003 0.000 0.263 223 K C -1.667 174.793 176.600 -0.234 0.000 0.973 223 K CA -0.538 55.456 56.287 -0.487 0.000 0.846 223 K CB 1.854 33.769 32.500 -0.974 0.000 1.100 223 K HN 0.758 nan 8.250 nan 0.000 0.438 224 V N 3.119 122.978 119.914 -0.092 0.000 2.577 224 V HA 0.212 4.334 4.120 0.003 0.000 0.303 224 V C -0.173 175.917 176.094 -0.006 0.000 1.042 224 V CA -0.828 61.446 62.300 -0.044 0.000 0.872 224 V CB 1.654 33.447 31.823 -0.051 0.000 0.998 224 V HN 0.989 nan 8.190 nan 0.000 0.423 225 S N 3.387 119.074 115.700 -0.022 0.000 3.641 225 S HA -0.191 4.280 4.470 0.003 0.000 0.346 225 S C 1.393 175.986 174.600 -0.012 0.000 1.074 225 S CA 1.483 59.677 58.200 -0.010 0.000 1.026 225 S CB -1.286 61.915 63.200 0.001 0.000 0.908 225 S HN 2.403 nan 8.310 nan 0.000 0.479 226 G N -0.140 108.640 108.800 -0.033 0.000 2.168 226 G HA2 -0.327 3.635 3.960 0.003 0.000 0.263 226 G HA3 -0.327 3.635 3.960 0.003 0.000 0.263 226 G C -0.090 174.768 174.900 -0.071 0.000 0.977 226 G CA 0.697 45.774 45.100 -0.039 0.000 0.659 226 G HN 0.745 nan 8.290 nan 0.000 0.533 227 R N 0.105 120.544 120.500 -0.103 0.000 2.670 227 R HA 0.539 4.881 4.340 0.003 0.000 0.289 227 R C -0.467 175.595 176.300 -0.397 0.000 0.965 227 R CA -0.775 55.183 56.100 -0.235 0.000 0.899 227 R CB 1.585 31.752 30.300 -0.220 0.000 1.173 227 R HN 0.356 nan 8.270 nan 0.000 0.456 228 E N 1.703 121.625 120.200 -0.464 0.000 2.266 228 E HA 0.304 4.656 4.350 0.003 0.000 0.277 228 E C -1.189 175.056 176.600 -0.593 0.000 1.018 228 E CA -0.354 55.818 56.400 -0.379 0.000 0.840 228 E CB 1.220 30.833 29.700 -0.145 0.000 1.082 228 E HN 0.342 nan 8.360 nan 0.000 0.395 229 Y N 1.312 121.654 120.300 0.069 0.000 2.534 229 Y HA 0.391 4.943 4.550 0.002 0.000 0.345 229 Y C -0.695 175.475 175.900 0.449 0.000 1.031 229 Y CA -1.063 57.144 58.100 0.177 0.000 1.022 229 Y CB 1.330 39.732 38.460 -0.096 0.000 1.292 229 Y HN 0.513 nan 8.280 nan 0.000 0.459 230 W N 0.704 122.309 121.300 0.508 0.000 2.864 230 W HA 0.808 5.470 4.660 0.003 0.000 0.343 230 W C -1.684 174.853 176.519 0.029 0.000 1.109 230 W CA -1.131 56.395 57.345 0.302 0.000 1.192 230 W CB 1.647 31.187 29.460 0.134 0.000 1.426 230 W HN 0.578 nan 8.180 nan 0.000 0.529 231 T N 1.156 115.705 114.554 -0.007 0.000 2.909 231 T HA 0.224 4.575 4.350 0.003 0.000 0.299 231 T C 0.229 174.969 174.700 0.067 0.000 1.073 231 T CA -0.495 61.339 62.100 -0.443 0.000 0.999 231 T CB 1.017 69.307 68.868 -0.963 0.000 1.098 231 T HN 0.500 nan 8.240 nan 0.000 0.477 232 N N 2.148 120.856 118.700 0.013 0.000 2.230 232 N HA 0.092 4.834 4.740 0.003 0.000 0.202 232 N C -0.122 175.380 175.510 -0.012 0.000 1.119 232 N CA -0.364 52.762 53.050 0.125 0.000 0.851 232 N CB 0.199 38.785 38.487 0.166 0.000 0.990 232 N HN 0.261 nan 8.380 nan 0.000 0.497 233 R N 0.883 121.341 120.500 -0.071 0.000 2.220 233 R HA 0.079 4.421 4.340 0.003 0.000 0.340 233 R C 0.295 176.646 176.300 0.085 0.000 1.076 233 R CA -0.515 55.541 56.100 -0.072 0.000 0.920 233 R CB -0.138 30.103 30.300 -0.099 0.000 1.062 233 R HN 0.240 nan 8.270 nan 0.000 0.469 234 W N 2.208 123.497 121.300 -0.018 0.000 2.321 234 W HA -0.209 4.453 4.660 0.003 0.000 0.306 234 W C 1.273 177.768 176.519 -0.040 0.000 1.217 234 W CA 1.078 58.416 57.345 -0.013 0.000 1.257 234 W CB -0.881 28.585 29.460 0.010 0.000 1.145 234 W HN 0.576 nan 8.180 nan 0.000 0.509 235 N N 0.219 119.043 118.700 0.206 0.000 2.223 235 N HA -0.144 4.598 4.740 0.003 0.000 0.185 235 N C 1.767 177.305 175.510 0.048 0.000 1.016 235 N CA 1.230 54.341 53.050 0.102 0.000 0.863 235 N CB -1.052 37.478 38.487 0.073 0.000 0.983 235 N HN 0.108 nan 8.380 nan 0.000 0.429 236 L N 0.519 121.770 121.223 0.047 0.000 2.376 236 L HA -0.112 4.230 4.340 0.003 0.000 0.219 236 L C 2.138 178.972 176.870 -0.060 0.000 1.133 236 L CA 0.793 55.666 54.840 0.056 0.000 0.816 236 L CB -0.288 41.824 42.059 0.088 0.000 0.933 236 L HN 0.285 nan 8.230 nan 0.000 0.449 237 Q N 0.309 119.989 119.800 -0.200 0.000 2.002 237 Q HA -0.193 4.149 4.340 0.003 0.000 0.204 237 Q C -0.496 175.277 176.000 -0.379 0.000 0.988 237 Q CA 1.888 57.336 55.803 -0.591 0.000 0.843 237 Q CB -1.082 27.356 28.738 -0.500 0.000 0.908 237 Q HN 0.438 nan 8.270 nan 0.000 0.420 238 P HA -0.139 nan 4.420 nan 0.000 0.219 238 P C 1.217 178.468 177.300 -0.081 0.000 1.150 238 P CA 1.185 64.224 63.100 -0.102 0.000 0.814 238 P CB -0.012 31.646 31.700 -0.070 0.000 0.787 239 L N -0.985 120.187 121.223 -0.086 0.000 2.027 239 L HA -0.115 4.227 4.340 0.003 0.000 0.206 239 L C 2.884 179.752 176.870 -0.004 0.000 1.074 239 L CA 1.210 55.960 54.840 -0.150 0.000 0.745 239 L CB -1.086 40.852 42.059 -0.202 0.000 0.898 239 L HN -0.119 nan 8.230 nan 0.000 0.433 240 L N -0.624 120.703 121.223 0.173 0.000 2.046 240 L HA -0.231 4.111 4.340 0.003 0.000 0.208 240 L C 2.772 179.817 176.870 0.291 0.000 1.077 240 L CA 1.275 56.328 54.840 0.356 0.000 0.747 240 L CB -0.512 41.821 42.059 0.457 0.000 0.896 240 L HN 0.378 nan 8.230 nan 0.000 0.432 241 Q N -0.284 119.636 119.800 0.200 0.000 2.084 241 Q HA -0.192 4.149 4.340 0.003 0.000 0.202 241 Q C 2.315 178.397 176.000 0.137 0.000 0.978 241 Q CA 1.925 57.862 55.803 0.223 0.000 0.844 241 Q CB 0.106 28.959 28.738 0.191 0.000 0.898 241 Q HN 0.445 nan 8.270 nan 0.000 0.426 242 S N 0.392 116.132 115.700 0.066 0.000 2.382 242 S HA -0.137 4.335 4.470 0.003 0.000 0.228 242 S C 1.940 176.574 174.600 0.056 0.000 1.027 242 S CA 0.939 59.158 58.200 0.031 0.000 0.991 242 S CB -0.261 62.917 63.200 -0.037 0.000 0.823 242 S HN 0.546 nan 8.310 nan 0.000 0.469 243 A N 1.366 124.242 122.820 0.094 0.000 1.902 243 A HA -0.201 4.121 4.320 0.003 0.000 0.217 243 A C 2.122 179.794 177.584 0.146 0.000 1.181 243 A CA 1.728 53.861 52.037 0.160 0.000 0.623 243 A CB -0.716 18.488 19.000 0.340 0.000 0.818 243 A HN 0.565 nan 8.150 nan 0.000 0.443 244 Q N -0.307 119.590 119.800 0.163 0.000 2.084 244 Q HA -0.122 4.220 4.340 0.003 0.000 0.202 244 Q C 1.970 178.036 176.000 0.110 0.000 0.978 244 Q CA 1.505 57.394 55.803 0.143 0.000 0.844 244 Q CB -0.241 28.605 28.738 0.179 0.000 0.898 244 Q HN 0.684 nan 8.270 nan 0.000 0.426 245 L N 0.315 121.599 121.223 0.102 0.000 2.131 245 L HA -0.114 4.228 4.340 0.003 0.000 0.210 245 L C 2.278 179.184 176.870 0.059 0.000 1.092 245 L CA 1.613 56.498 54.840 0.076 0.000 0.759 245 L CB -0.432 41.666 42.059 0.066 0.000 0.903 245 L HN 0.408 nan 8.230 nan 0.000 0.435 246 T N -4.301 110.289 114.554 0.059 0.000 3.069 246 T HA 0.293 4.645 4.350 0.003 0.000 0.252 246 T C 1.328 176.059 174.700 0.051 0.000 1.053 246 T CA 0.327 62.455 62.100 0.047 0.000 0.964 246 T CB 0.661 69.551 68.868 0.037 0.000 1.005 246 T HN 0.411 nan 8.240 nan 0.000 0.532 247 G N 2.107 110.944 108.800 0.062 0.000 2.160 247 G HA2 -0.261 3.701 3.960 0.003 0.000 0.251 247 G HA3 -0.261 3.701 3.960 0.003 0.000 0.251 247 G C 0.055 174.991 174.900 0.060 0.000 1.008 247 G CA 0.184 45.318 45.100 0.057 0.000 0.724 247 G HN 0.588 nan 8.290 nan 0.000 0.514 248 M N 0.686 120.335 119.600 0.081 0.000 2.248 248 M HA 0.237 4.719 4.480 0.003 0.000 0.337 248 M C 0.842 177.191 176.300 0.082 0.000 1.121 248 M CA 0.622 55.979 55.300 0.095 0.000 1.155 248 M CB 0.349 33.044 32.600 0.158 0.000 1.514 248 M HN 0.109 nan 8.290 nan 0.000 0.452 249 T N 2.828 117.417 114.554 0.058 0.000 2.832 249 T HA 0.437 4.789 4.350 0.003 0.000 0.296 249 T C -0.253 174.444 174.700 -0.005 0.000 0.968 249 T CA -0.711 61.400 62.100 0.019 0.000 1.107 249 T CB 0.404 69.273 68.868 0.002 0.000 0.916 249 T HN 0.539 nan 8.240 nan 0.000 0.517 250 V N 1.543 121.420 119.914 -0.063 0.000 2.815 250 V HA 0.846 4.968 4.120 0.003 0.000 0.314 250 V C -0.228 175.732 176.094 -0.223 0.000 1.064 250 V CA -0.746 61.443 62.300 -0.184 0.000 0.952 250 V CB 2.117 33.812 31.823 -0.213 0.000 1.020 250 V HN 0.755 nan 8.190 nan 0.000 0.439 251 T N 5.820 120.198 114.554 -0.294 0.000 2.791 251 T HA 0.583 4.934 4.350 0.003 0.000 0.288 251 T C -0.323 174.154 174.700 -0.372 0.000 0.999 251 T CA -0.219 61.717 62.100 -0.273 0.000 0.952 251 T CB 0.895 69.639 68.868 -0.206 0.000 0.938 251 T HN 0.600 nan 8.240 nan 0.000 0.444 252 I N 4.554 124.845 120.570 -0.464 0.000 2.371 252 I HA 0.371 4.543 4.170 0.003 0.000 0.290 252 I C 0.089 175.913 176.117 -0.488 0.000 1.028 252 I CA -0.449 60.450 61.300 -0.669 0.000 1.345 252 I CB 0.631 37.980 38.000 -1.084 0.000 1.407 252 I HN 0.584 nan 8.210 nan 0.000 0.501 253 I N 5.368 125.736 120.570 -0.337 0.000 2.406 253 I HA 0.447 4.619 4.170 0.003 0.000 0.290 253 I C 0.182 176.217 176.117 -0.137 0.000 0.999 253 I CA -0.083 61.094 61.300 -0.205 0.000 1.124 253 I CB 1.883 39.802 38.000 -0.135 0.000 1.289 253 I HN 0.564 nan 8.210 nan 0.000 0.441 254 S N 3.497 119.122 115.700 -0.125 0.000 2.595 254 S HA 0.327 4.799 4.470 0.003 0.000 0.270 254 S C -0.091 174.476 174.600 -0.054 0.000 1.145 254 S CA -0.654 57.503 58.200 -0.071 0.000 0.825 254 S CB 1.359 64.520 63.200 -0.064 0.000 1.107 254 S HN 0.606 nan 8.310 nan 0.000 0.461 255 N N 1.047 119.728 118.700 -0.032 0.000 2.416 255 N HA 0.061 4.803 4.740 0.003 0.000 0.177 255 N C 0.309 175.818 175.510 -0.001 0.000 1.036 255 N CA 1.056 54.094 53.050 -0.019 0.000 0.901 255 N CB 0.009 38.488 38.487 -0.014 0.000 0.976 255 N HN 0.761 nan 8.380 nan 0.000 0.444 256 T N -1.870 112.692 114.554 0.012 0.000 2.788 256 T HA 0.374 4.726 4.350 0.003 0.000 0.296 256 T C 0.661 175.416 174.700 0.092 0.000 1.009 256 T CA -0.738 61.391 62.100 0.048 0.000 0.949 256 T CB 0.884 69.788 68.868 0.060 0.000 0.946 256 T HN 0.030 nan 8.240 nan 0.000 0.453 257 c N 2.704 121.364 118.600 0.100 0.000 3.038 257 c HA 0.323 4.895 4.570 0.003 0.000 0.279 257 c C 1.567 175.799 174.090 0.238 0.000 1.276 257 c CA -0.450 55.987 56.329 0.179 0.000 1.697 257 c CB -1.428 41.125 42.510 0.072 0.000 2.032 257 c HN 1.005 nan 8.230 nan 0.000 0.636 258 S N 0.677 116.455 115.700 0.131 0.000 2.585 258 S HA 0.283 4.755 4.470 0.003 0.000 0.273 258 S C 0.119 174.689 174.600 -0.050 0.000 1.339 258 S CA -0.088 58.142 58.200 0.050 0.000 1.028 258 S CB 0.739 63.960 63.200 0.035 0.000 0.906 258 S HN 0.370 nan 8.310 nan 0.000 0.528 259 S N 1.200 116.812 115.700 -0.146 0.000 2.558 259 S HA 0.414 4.886 4.470 0.003 0.000 0.291 259 S C 1.532 176.043 174.600 -0.149 0.000 1.306 259 S CA 0.796 58.823 58.200 -0.289 0.000 1.056 259 S CB -0.767 62.320 63.200 -0.189 0.000 0.836 259 S HN 2.195 nan 8.310 nan 0.000 0.504 260 G N 3.139 111.850 108.800 -0.150 0.000 2.175 260 G HA2 -0.221 3.741 3.960 0.003 0.000 0.244 260 G HA3 -0.221 3.741 3.960 0.003 0.000 0.244 260 G C 0.228 175.300 174.900 0.286 0.000 0.982 260 G CA 0.227 45.377 45.100 0.084 0.000 0.641 260 G HN 0.888 nan 8.290 nan 0.000 0.527 261 S N 0.227 116.037 115.700 0.182 0.000 2.617 261 S HA 0.617 5.089 4.470 0.003 0.000 0.269 261 S C 0.946 175.565 174.600 0.031 0.000 1.292 261 S CA 0.140 58.482 58.200 0.236 0.000 1.010 261 S CB 1.470 64.803 63.200 0.222 0.000 0.944 261 S HN 1.222 nan 8.310 nan 0.000 0.536 262 G N 0.322 108.931 108.800 -0.318 0.000 2.504 262 G HA2 0.654 4.616 3.960 0.003 0.000 0.288 262 G HA3 0.654 4.616 3.960 0.003 0.000 0.288 262 G C -0.882 173.822 174.900 -0.326 0.000 1.182 262 G CA -0.577 43.884 45.100 -1.065 0.000 0.894 262 G HN 0.576 nan 8.290 nan 0.000 0.521 263 F N -2.380 117.250 119.950 -0.532 0.000 2.686 263 F HA 0.751 5.280 4.527 0.004 0.000 0.311 263 F C 0.029 175.679 175.800 -0.249 0.000 1.128 263 F CA -1.109 56.706 58.000 -0.309 0.000 0.946 263 F CB 1.759 40.601 39.000 -0.263 0.000 1.336 263 F HN 0.728 nan 8.300 nan 0.000 0.457 264 A N 0.388 123.104 122.820 -0.174 0.000 2.716 264 A HA 0.414 4.736 4.320 0.003 0.000 0.252 264 A C -0.524 177.050 177.584 -0.017 0.000 1.144 264 A CA 0.072 51.979 52.037 -0.216 0.000 0.995 264 A CB -0.232 18.659 19.000 -0.183 0.000 1.252 264 A HN 0.805 nan 8.150 nan 0.000 0.593 265 E N -0.119 120.157 120.200 0.127 0.000 2.256 265 E HA 0.601 4.952 4.350 0.003 0.000 0.268 265 E C -1.826 174.812 176.600 0.064 0.000 0.877 265 E CA -0.536 55.905 56.400 0.069 0.000 0.757 265 E CB 2.495 32.196 29.700 0.001 0.000 1.183 265 E HN 0.387 nan 8.360 nan 0.000 0.418 266 V N 3.560 123.451 119.914 -0.038 0.000 3.000 266 V HA 0.380 4.502 4.120 0.003 0.000 0.300 266 V C -1.856 173.998 176.094 -0.400 0.000 1.251 266 V CA -0.459 61.686 62.300 -0.259 0.000 0.972 266 V CB 2.015 33.653 31.823 -0.309 0.000 1.065 266 V HN 0.840 nan 8.190 nan 0.000 0.431 267 Q N 3.906 123.436 119.800 -0.450 0.000 2.274 267 Q HA 0.654 4.996 4.340 0.003 0.000 0.260 267 Q C -1.986 173.711 176.000 -0.504 0.000 0.974 267 Q CA -0.604 55.001 55.803 -0.332 0.000 0.876 267 Q CB 1.819 30.460 28.738 -0.161 0.000 1.297 267 Q HN 0.705 nan 8.270 nan 0.000 0.446 268 F N 2.680 122.627 119.950 -0.005 0.000 2.449 268 F HA 0.449 4.978 4.527 0.003 0.000 0.342 268 F C -0.093 175.705 175.800 -0.003 0.000 1.127 268 F CA -0.564 57.436 58.000 -0.000 0.000 0.975 268 F CB 1.570 40.576 39.000 0.011 0.000 1.146 268 F HN 0.567 nan 8.300 nan 0.000 0.444 269 N N 0.000 118.780 118.700 0.133 0.000 0.000 269 N HA 0.000 4.742 4.740 0.003 0.000 0.000 269 N CA 0.000 53.098 53.050 0.081 0.000 0.000 269 N CB 0.000 38.505 38.487 0.030 0.000 0.000 269 N HN 0.000 nan 8.380 nan 0.000 0.000