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 3hhw_1_B DATA FIRST_RESID 193 DATA SEQUENCE AVSDVWSLSK TSXTFQPKKA SLQPLTISLD ELFSSRGEFI SVGGNGRXSH DATA SEQUENCE KEAILLGLRY KKLYNQARVK YSL 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 A HA 0.000 nan 4.320 nan 0.000 0.000 193 A C 0.000 177.577 177.584 -0.012 0.000 0.000 193 A CA 0.000 52.009 52.037 -0.046 0.000 0.000 193 A CB 0.000 18.971 19.000 -0.048 0.000 0.000 194 V N 0.516 120.374 119.914 -0.094 0.000 2.509 194 V HA 0.822 4.942 4.120 0.000 0.000 0.284 194 V C 0.561 176.644 176.094 -0.020 0.000 1.047 194 V CA -0.021 62.257 62.300 -0.037 0.000 0.952 194 V CB 0.887 32.673 31.823 -0.061 0.000 0.988 194 V HN 0.957 nan 8.190 nan 0.000 0.469 195 S N 2.223 118.072 115.700 0.250 0.000 2.414 195 S HA 0.189 4.659 4.470 0.000 0.000 0.267 195 S C 0.963 175.660 174.600 0.162 0.000 1.165 195 S CA 0.330 58.630 58.200 0.165 0.000 1.028 195 S CB 0.392 63.688 63.200 0.159 0.000 1.154 195 S HN 1.010 nan 8.310 nan 0.000 0.472 196 D N 0.248 120.716 120.400 0.114 0.000 2.218 196 D HA -0.065 4.575 4.640 0.000 0.000 0.204 196 D C 1.405 177.758 176.300 0.088 0.000 0.976 196 D CA 0.485 54.537 54.000 0.086 0.000 0.853 196 D CB -0.002 40.835 40.800 0.062 0.000 0.939 196 D HN 0.134 nan 8.370 nan 0.000 0.481 197 V N -1.201 118.765 119.914 0.087 0.000 3.354 197 V HA 0.064 4.184 4.120 0.000 0.000 0.258 197 V C 1.159 177.249 176.094 -0.007 0.000 1.159 197 V CA 0.363 62.684 62.300 0.034 0.000 1.125 197 V CB -0.329 31.492 31.823 -0.002 0.000 0.774 197 V HN 0.351 nan 8.190 nan 0.000 0.464 198 W N 0.135 121.408 121.300 -0.045 0.000 2.519 198 W HA -0.070 4.590 4.660 -0.000 0.000 0.266 198 W C 2.434 178.914 176.519 -0.065 0.000 1.253 198 W CA 1.143 58.410 57.345 -0.130 0.000 1.274 198 W CB 0.081 29.408 29.460 -0.222 0.000 1.114 198 W HN 0.173 nan 8.180 nan 0.000 0.596 199 S N 0.063 115.884 115.700 0.201 0.000 2.603 199 S HA -0.015 4.455 4.470 0.000 0.000 0.229 199 S C 0.846 175.520 174.600 0.123 0.000 0.972 199 S CA 0.521 58.803 58.200 0.138 0.000 0.935 199 S CB -0.140 63.117 63.200 0.095 0.000 0.769 199 S HN -0.053 nan 8.310 nan 0.000 0.536 200 L N 1.874 123.173 121.223 0.127 0.000 3.096 200 L HA 0.339 4.679 4.340 0.000 0.000 0.247 200 L C 1.379 178.329 176.870 0.133 0.000 1.321 200 L CA 0.151 55.085 54.840 0.158 0.000 1.044 200 L CB -0.853 41.356 42.059 0.251 0.000 1.434 200 L HN 0.239 nan 8.230 nan 0.000 0.533 201 S N -1.687 114.090 115.700 0.129 0.000 2.470 201 S HA -0.002 4.468 4.470 0.000 0.000 0.222 201 S C 1.683 176.360 174.600 0.127 0.000 1.024 201 S CA 0.078 58.352 58.200 0.122 0.000 0.931 201 S CB 0.380 63.731 63.200 0.252 0.000 0.791 201 S HN 0.375 nan 8.310 nan 0.000 0.513 202 K N 2.080 122.551 120.400 0.118 0.000 2.323 202 K HA 0.092 4.412 4.320 0.000 0.000 0.197 202 K C 0.023 176.674 176.600 0.086 0.000 1.043 202 K CA 0.656 56.999 56.287 0.093 0.000 0.997 202 K CB 0.053 32.596 32.500 0.073 0.000 0.807 202 K HN 0.565 nan 8.250 nan 0.000 0.497 203 T N 0.422 115.038 114.554 0.104 0.000 2.814 203 T HA 0.232 4.582 4.350 0.000 0.000 0.297 203 T C 0.192 174.974 174.700 0.137 0.000 0.956 203 T CA -0.734 61.417 62.100 0.084 0.000 1.123 203 T CB 1.362 70.254 68.868 0.040 0.000 0.902 203 T HN 0.136 nan 8.240 nan 0.000 0.528 207 F N 2.685 122.608 119.950 -0.045 0.000 2.444 207 F HA 0.369 4.896 4.527 0.000 0.000 0.360 207 F C 1.152 176.976 175.800 0.039 0.000 1.106 207 F CA -0.418 57.568 58.000 -0.023 0.000 1.170 207 F CB 1.033 39.986 39.000 -0.079 0.000 1.113 207 F HN 0.460 nan 8.300 nan 0.000 0.521 208 Q N 5.818 125.759 119.800 0.235 0.000 2.297 208 Q HA 0.219 4.559 4.340 0.000 0.000 0.267 208 Q C -2.260 173.904 176.000 0.273 0.000 1.006 208 Q CA -1.868 54.054 55.803 0.199 0.000 0.896 208 Q CB 0.908 29.715 28.738 0.114 0.000 1.186 208 Q HN 0.255 nan 8.270 nan 0.000 0.392 209 P HA 0.050 nan 4.420 nan 0.000 0.274 209 P C -0.558 176.766 177.300 0.040 0.000 1.246 209 P CA -0.144 63.060 63.100 0.174 0.000 0.795 209 P CB 0.749 32.493 31.700 0.072 0.000 1.006 210 K N 0.258 120.624 120.400 -0.057 0.000 2.334 210 K HA 0.057 4.377 4.320 0.000 0.000 0.195 210 K C 0.808 177.370 176.600 -0.063 0.000 1.045 210 K CA 0.318 56.577 56.287 -0.047 0.000 1.004 210 K CB 0.212 32.676 32.500 -0.060 0.000 0.837 210 K HN 0.200 nan 8.250 nan 0.000 0.510 211 K N 0.604 120.942 120.400 -0.104 0.000 2.237 211 K HA 0.119 4.439 4.320 0.000 0.000 0.270 211 K C 0.624 177.195 176.600 -0.048 0.000 1.015 211 K CA 0.241 56.477 56.287 -0.085 0.000 0.949 211 K CB 1.510 33.938 32.500 -0.121 0.000 0.976 211 K HN 0.095 nan 8.250 nan 0.000 0.472 212 A N 2.596 125.396 122.820 -0.034 0.000 1.845 212 A HA -0.114 4.206 4.320 0.000 0.000 0.215 212 A C 0.832 178.410 177.584 -0.010 0.000 1.195 212 A CA 1.904 53.931 52.037 -0.017 0.000 0.616 212 A CB -0.448 18.544 19.000 -0.015 0.000 0.832 212 A HN 0.704 nan 8.150 nan 0.000 0.443 213 S N -0.807 114.884 115.700 -0.014 0.000 2.567 213 S HA 0.701 5.171 4.470 0.000 0.000 0.262 213 S C -0.751 173.845 174.600 -0.006 0.000 1.237 213 S CA -0.507 57.690 58.200 -0.006 0.000 1.093 213 S CB 0.081 63.278 63.200 -0.005 0.000 1.095 213 S HN 0.463 nan 8.310 nan 0.000 0.489 214 L N 1.589 122.816 121.223 0.006 0.000 2.591 214 L HA 0.395 4.735 4.340 0.000 0.000 0.257 214 L C -1.139 175.770 176.870 0.065 0.000 0.935 214 L CA -0.422 54.430 54.840 0.020 0.000 0.873 214 L CB 2.195 44.237 42.059 -0.027 0.000 1.397 214 L HN 0.537 nan 8.230 nan 0.000 0.414 215 Q N 3.949 123.803 119.800 0.091 0.000 2.293 215 Q HA 0.351 4.691 4.340 0.000 0.000 0.251 215 Q C -2.263 173.848 176.000 0.185 0.000 0.930 215 Q CA -1.705 54.162 55.803 0.107 0.000 0.893 215 Q CB 0.943 29.728 28.738 0.078 0.000 1.215 215 Q HN 0.322 nan 8.270 nan 0.000 0.425 216 P HA -0.048 nan 4.420 nan 0.000 0.266 216 P C -1.050 176.285 177.300 0.058 0.000 1.195 216 P CA 0.111 63.308 63.100 0.161 0.000 0.768 216 P CB 0.390 32.148 31.700 0.096 0.000 0.838 217 L N 3.553 124.696 121.223 -0.132 0.000 2.255 217 L HA 0.298 4.638 4.340 0.000 0.000 0.289 217 L C -0.313 176.494 176.870 -0.105 0.000 1.046 217 L CA -0.051 54.633 54.840 -0.259 0.000 0.816 217 L CB 0.417 42.023 42.059 -0.755 0.000 1.197 217 L HN 0.304 nan 8.230 nan 0.000 0.427 218 T N 6.085 120.620 114.554 -0.032 0.000 2.728 218 T HA 0.464 4.814 4.350 0.000 0.000 0.296 218 T C -0.330 174.391 174.700 0.035 0.000 0.940 218 T CA -0.068 62.041 62.100 0.014 0.000 1.013 218 T CB 0.946 69.819 68.868 0.009 0.000 0.912 218 T HN 0.400 nan 8.240 nan 0.000 0.484 219 I N 2.355 122.980 120.570 0.092 0.000 2.608 219 I HA 0.679 4.849 4.170 0.000 0.000 0.295 219 I C -0.264 175.926 176.117 0.122 0.000 1.049 219 I CA -0.032 61.327 61.300 0.098 0.000 1.063 219 I CB 2.213 40.276 38.000 0.104 0.000 1.248 219 I HN 0.633 nan 8.210 nan 0.000 0.424 220 S N 4.347 120.105 115.700 0.097 0.000 2.697 220 S HA 0.565 5.035 4.470 0.000 0.000 0.289 220 S C 0.622 175.273 174.600 0.085 0.000 1.149 220 S CA -0.651 57.610 58.200 0.102 0.000 0.850 220 S CB 1.182 64.445 63.200 0.105 0.000 1.151 220 S HN 0.633 nan 8.310 nan 0.000 0.491 221 L N 1.010 122.273 121.223 0.068 0.000 2.072 221 L HA 0.062 4.402 4.340 0.000 0.000 0.205 221 L C 1.784 178.772 176.870 0.196 0.000 1.079 221 L CA 1.076 55.983 54.840 0.113 0.000 0.752 221 L CB -0.257 41.775 42.059 -0.045 0.000 0.906 221 L HN 0.652 nan 8.230 nan 0.000 0.436 222 D N -0.324 120.159 120.400 0.139 0.000 2.347 222 D HA -0.118 4.522 4.640 0.000 0.000 0.215 222 D C 1.813 178.207 176.300 0.156 0.000 0.976 222 D CA 0.547 54.671 54.000 0.207 0.000 0.884 222 D CB 0.262 41.200 40.800 0.230 0.000 0.915 222 D HN 0.302 nan 8.370 nan 0.000 0.526 223 E N -0.245 120.020 120.200 0.109 0.000 2.358 223 E HA -0.025 4.325 4.350 0.000 0.000 0.195 223 E C 1.911 178.537 176.600 0.043 0.000 1.010 223 E CA 0.279 56.723 56.400 0.073 0.000 0.856 223 E CB 0.338 30.075 29.700 0.062 0.000 0.795 223 E HN 0.414 nan 8.360 nan 0.000 0.504 224 L N -1.245 119.975 121.223 -0.006 0.000 2.537 224 L HA 0.214 4.554 4.340 0.000 0.000 0.224 224 L C 0.358 176.976 176.870 -0.421 0.000 1.065 224 L CA 0.079 54.807 54.840 -0.186 0.000 0.860 224 L CB 0.285 42.132 42.059 -0.352 0.000 1.086 224 L HN -0.107 nan 8.230 nan 0.000 0.482 225 F N -1.398 118.567 119.950 0.024 0.000 2.507 225 F HA 0.365 4.892 4.527 0.000 0.000 0.327 225 F C 1.236 177.052 175.800 0.028 0.000 1.068 225 F CA -0.280 57.742 58.000 0.036 0.000 0.965 225 F CB 1.783 40.945 39.000 0.270 0.000 1.192 225 F HN -0.334 nan 8.300 nan 0.000 0.476 226 S N 0.415 116.222 115.700 0.179 0.000 2.324 226 S HA 0.027 4.497 4.470 0.000 0.000 0.210 226 S C 1.428 176.111 174.600 0.137 0.000 1.027 226 S CA 1.412 59.661 58.200 0.081 0.000 0.945 226 S CB 0.014 63.198 63.200 -0.026 0.000 0.908 226 S HN 0.688 nan 8.310 nan 0.000 0.496 227 S N -0.343 115.443 115.700 0.143 0.000 4.640 227 S HA 0.327 4.797 4.470 0.000 0.000 0.157 227 S C 1.023 175.649 174.600 0.043 0.000 0.963 227 S CA 0.345 58.552 58.200 0.012 0.000 1.235 227 S CB -0.315 62.859 63.200 -0.044 0.000 1.848 227 S HN 0.605 nan 8.310 nan 0.000 0.751 228 R N -0.215 120.332 120.500 0.078 0.000 2.676 228 R HA 0.385 4.725 4.340 0.000 0.000 0.241 228 R C 1.826 178.217 176.300 0.151 0.000 0.964 228 R CA 0.692 56.864 56.100 0.120 0.000 1.054 228 R CB -0.617 29.686 30.300 0.004 0.000 1.603 228 R HN 0.387 nan 8.270 nan 0.000 0.577 229 G N 0.973 109.842 108.800 0.115 0.000 2.534 229 G HA2 -0.207 3.753 3.960 0.000 0.000 0.217 229 G HA3 -0.207 3.753 3.960 0.000 0.000 0.217 229 G C 1.174 176.152 174.900 0.131 0.000 1.128 229 G CA 0.861 46.021 45.100 0.101 0.000 0.784 229 G HN 0.333 nan 8.290 nan 0.000 0.542 230 E N -1.419 118.898 120.200 0.194 0.000 2.485 230 E HA 0.236 4.586 4.350 0.000 0.000 0.213 230 E C 1.443 178.226 176.600 0.305 0.000 0.923 230 E CA -0.487 56.054 56.400 0.235 0.000 1.054 230 E CB -0.106 29.733 29.700 0.231 0.000 1.077 230 E HN 0.209 nan 8.360 nan 0.000 0.509 231 F N 0.722 120.738 119.950 0.110 0.000 2.149 231 F HA -0.030 4.497 4.527 -0.000 0.000 0.294 231 F C 1.557 177.272 175.800 -0.142 0.000 1.095 231 F CA 1.215 59.101 58.000 -0.190 0.000 1.276 231 F CB 0.128 39.054 39.000 -0.124 0.000 1.023 231 F HN 0.022 nan 8.300 nan 0.000 0.480 232 I N -0.719 119.940 120.570 0.147 0.000 2.353 232 I HA -0.150 4.020 4.170 0.000 0.000 0.248 232 I C 2.189 178.298 176.117 -0.014 0.000 1.119 232 I CA 0.969 62.308 61.300 0.065 0.000 1.417 232 I CB -1.834 36.245 38.000 0.131 0.000 1.078 232 I HN 0.058 nan 8.210 nan 0.000 0.421 233 S N 0.863 116.575 115.700 0.021 0.000 2.603 233 S HA -0.017 4.453 4.470 0.000 0.000 0.229 233 S C 1.804 176.400 174.600 -0.007 0.000 0.972 233 S CA 0.882 59.091 58.200 0.016 0.000 0.935 233 S CB -0.172 63.054 63.200 0.044 0.000 0.769 233 S HN 0.511 nan 8.310 nan 0.000 0.536 234 V N -3.172 116.715 119.914 -0.046 0.000 3.604 234 V HA 0.685 4.805 4.120 0.000 0.000 0.277 234 V C 0.757 176.773 176.094 -0.130 0.000 1.399 234 V CA 0.408 62.677 62.300 -0.052 0.000 1.034 234 V CB 0.209 32.052 31.823 0.034 0.000 0.824 234 V HN 0.310 nan 8.190 nan 0.000 0.439 235 G N -0.135 108.539 108.800 -0.210 0.000 2.465 235 G HA2 0.241 4.201 3.960 0.000 0.000 0.230 235 G HA3 0.241 4.201 3.960 0.000 0.000 0.230 235 G C 0.146 174.807 174.900 -0.398 0.000 1.324 235 G CA -0.347 44.611 45.100 -0.236 0.000 0.878 235 G HN 1.190 nan 8.290 nan 0.000 0.497 236 G N 0.349 108.928 108.800 -0.368 0.000 3.628 236 G HA2 0.482 4.442 3.960 0.000 0.000 0.328 236 G HA3 0.482 4.442 3.960 0.000 0.000 0.328 236 G C 0.600 175.502 174.900 0.004 0.000 1.200 236 G CA -0.241 44.657 45.100 -0.337 0.000 1.364 236 G HN 0.222 nan 8.290 nan 0.000 0.503 237 N N 1.106 119.793 118.700 -0.022 0.000 2.240 237 N HA 0.131 4.871 4.740 0.000 0.000 0.187 237 N C 1.872 177.429 175.510 0.078 0.000 1.042 237 N CA 1.519 54.585 53.050 0.026 0.000 0.861 237 N CB 0.397 38.880 38.487 -0.007 0.000 1.026 237 N HN 0.623 nan 8.380 nan 0.000 0.441 238 G N 0.305 109.147 108.800 0.070 0.000 3.435 238 G HA2 -0.173 3.787 3.960 0.000 0.000 0.197 238 G HA3 -0.173 3.787 3.960 0.000 0.000 0.197 238 G C 0.331 175.261 174.900 0.051 0.000 1.497 238 G CA -0.208 44.945 45.100 0.088 0.000 1.043 238 G HN 0.315 nan 8.290 nan 0.000 0.466 242 H N 0.967 120.049 119.070 0.020 0.000 2.363 242 H HA 0.212 4.768 4.556 0.000 0.000 0.301 242 H C 1.738 177.096 175.328 0.050 0.000 1.074 242 H CA 1.950 58.014 56.048 0.026 0.000 1.354 242 H CB 0.173 29.944 29.762 0.015 0.000 1.397 242 H HN 0.362 nan 8.280 nan 0.000 0.516 243 K N 0.044 120.538 120.400 0.157 0.000 2.103 243 K HA -0.130 4.190 4.320 0.000 0.000 0.204 243 K C 2.124 178.777 176.600 0.089 0.000 1.052 243 K CA 1.178 57.554 56.287 0.147 0.000 0.945 243 K CB 0.066 32.663 32.500 0.161 0.000 0.722 243 K HN 0.417 nan 8.250 nan 0.000 0.443 244 E N 0.419 120.651 120.200 0.053 0.000 2.153 244 E HA -0.157 4.193 4.350 0.000 0.000 0.194 244 E C 1.719 178.311 176.600 -0.012 0.000 0.988 244 E CA 0.889 57.304 56.400 0.025 0.000 0.811 244 E CB 0.074 29.782 29.700 0.013 0.000 0.746 244 E HN 0.293 nan 8.360 nan 0.000 0.466 245 A N 0.750 123.544 122.820 -0.044 0.000 1.970 245 A HA -0.066 4.254 4.320 0.000 0.000 0.216 245 A C 2.020 179.580 177.584 -0.040 0.000 1.170 245 A CA 0.521 52.504 52.037 -0.090 0.000 0.645 245 A CB -0.163 18.756 19.000 -0.134 0.000 0.816 245 A HN 0.225 nan 8.150 nan 0.000 0.447 246 I N -0.561 119.995 120.570 -0.022 0.000 2.233 246 I HA -0.143 4.027 4.170 0.000 0.000 0.243 246 I C 2.262 178.430 176.117 0.085 0.000 1.093 246 I CA 1.123 62.450 61.300 0.046 0.000 1.380 246 I CB -1.127 36.932 38.000 0.100 0.000 1.067 246 I HN 0.203 nan 8.210 nan 0.000 0.413 247 L N -0.183 121.099 121.223 0.097 0.000 2.141 247 L HA -0.143 4.197 4.340 0.000 0.000 0.209 247 L C 2.200 179.136 176.870 0.111 0.000 1.094 247 L CA 1.311 56.240 54.840 0.149 0.000 0.763 247 L CB -0.772 41.381 42.059 0.156 0.000 0.908 247 L HN 0.158 nan 8.230 nan 0.000 0.437 248 L N -1.254 119.982 121.223 0.022 0.000 2.558 248 L HA 0.171 4.511 4.340 0.000 0.000 0.225 248 L C 2.110 178.986 176.870 0.010 0.000 1.128 248 L CA 0.799 55.610 54.840 -0.049 0.000 0.868 248 L CB -0.433 41.578 42.059 -0.079 0.000 1.006 248 L HN 0.174 nan 8.230 nan 0.000 0.454 249 G N -0.705 108.146 108.800 0.086 0.000 2.511 249 G HA2 -0.022 3.938 3.960 0.000 0.000 0.217 249 G HA3 -0.022 3.938 3.960 0.000 0.000 0.217 249 G C 0.649 175.542 174.900 -0.012 0.000 1.133 249 G CA -0.143 45.079 45.100 0.203 0.000 0.792 249 G HN 0.114 nan 8.290 nan 0.000 0.539 250 L N 1.236 122.473 121.223 0.023 0.000 2.536 250 L HA 0.407 4.747 4.340 0.000 0.000 0.282 250 L C 1.156 178.019 176.870 -0.013 0.000 1.174 250 L CA 0.592 55.444 54.840 0.020 0.000 0.989 250 L CB -0.008 42.147 42.059 0.160 0.000 1.311 250 L HN 0.257 nan 8.230 nan 0.000 0.455 251 R N 1.729 122.193 120.500 -0.059 0.000 3.246 251 R HA -0.035 4.305 4.340 0.000 0.000 0.144 251 R C 1.599 177.886 176.300 -0.021 0.000 0.772 251 R CA -0.031 56.048 56.100 -0.035 0.000 1.364 251 R CB -0.043 30.249 30.300 -0.015 0.000 1.665 251 R HN 0.407 nan 8.270 nan 0.000 0.520 252 Y N 2.538 122.734 120.300 -0.173 0.000 2.181 252 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 252 Y C 1.623 177.466 175.900 -0.095 0.000 1.146 252 Y CA 1.676 59.695 58.100 -0.136 0.000 1.164 252 Y CB 0.279 38.616 38.460 -0.204 0.000 0.982 252 Y HN -0.126 nan 8.280 nan 0.000 0.515 253 K N 0.646 120.939 120.400 -0.178 0.000 2.418 253 K HA -0.021 4.299 4.320 0.000 0.000 0.195 253 K C 0.004 176.513 176.600 -0.151 0.000 1.035 253 K CA 0.640 56.798 56.287 -0.215 0.000 1.003 253 K CB -0.008 32.447 32.500 -0.075 0.000 0.793 253 K HN 0.296 nan 8.250 nan 0.000 0.494 254 K N 0.783 121.121 120.400 -0.103 0.000 3.585 254 K HA -0.147 4.173 4.320 0.000 0.000 0.275 254 K C -0.179 176.408 176.600 -0.022 0.000 1.026 254 K CA 0.570 56.823 56.287 -0.056 0.000 0.800 254 K CB -1.889 30.565 32.500 -0.076 0.000 1.401 254 K HN 0.130 nan 8.250 nan 0.000 0.453 255 L N -3.507 117.721 121.223 0.008 0.000 3.313 255 L HA 0.281 4.621 4.340 0.000 0.000 0.339 255 L C 0.862 177.756 176.870 0.039 0.000 1.309 255 L CA -0.469 54.380 54.840 0.015 0.000 0.867 255 L CB -0.906 41.149 42.059 -0.006 0.000 1.316 255 L HN 0.184 nan 8.230 nan 0.000 0.604 256 Y N 1.683 121.954 120.300 -0.049 0.000 2.138 256 Y HA 0.032 4.582 4.550 -0.000 0.000 0.286 256 Y C 1.839 177.713 175.900 -0.043 0.000 1.115 256 Y CA 1.976 60.044 58.100 -0.053 0.000 1.105 256 Y CB 0.135 38.566 38.460 -0.047 0.000 1.004 256 Y HN 0.368 nan 8.280 nan 0.000 0.494 257 N N -0.129 118.565 118.700 -0.009 0.000 2.396 257 N HA -0.114 4.626 4.740 0.000 0.000 0.180 257 N C 1.672 177.114 175.510 -0.112 0.000 1.028 257 N CA 0.972 53.963 53.050 -0.098 0.000 0.893 257 N CB -0.133 38.386 38.487 0.052 0.000 0.967 257 N HN 0.510 nan 8.380 nan 0.000 0.440 258 Q N -0.059 119.698 119.800 -0.073 0.000 2.163 258 Q HA 0.144 4.484 4.340 0.000 0.000 0.198 258 Q C 1.693 177.657 176.000 -0.061 0.000 0.954 258 Q CA 0.787 56.555 55.803 -0.057 0.000 0.851 258 Q CB 0.046 28.768 28.738 -0.025 0.000 0.928 258 Q HN 0.398 nan 8.270 nan 0.000 0.459 259 A N 0.340 123.128 122.820 -0.054 0.000 2.168 259 A HA -0.108 4.212 4.320 0.000 0.000 0.215 259 A C 1.884 179.407 177.584 -0.101 0.000 1.152 259 A CA 0.923 52.975 52.037 0.026 0.000 0.716 259 A CB -0.258 18.726 19.000 -0.027 0.000 0.794 259 A HN 0.192 nan 8.150 nan 0.000 0.465 260 R N -0.968 119.397 120.500 -0.225 0.000 2.115 260 R HA 0.008 4.348 4.340 0.000 0.000 0.226 260 R C 1.699 177.914 176.300 -0.142 0.000 1.100 260 R CA 1.689 57.640 56.100 -0.249 0.000 0.980 260 R CB -0.378 29.721 30.300 -0.334 0.000 0.875 260 R HN 0.278 nan 8.270 nan 0.000 0.445 261 V N -0.546 119.295 119.914 -0.121 0.000 3.263 261 V HA 0.087 4.207 4.120 0.000 0.000 0.248 261 V C 1.313 177.327 176.094 -0.133 0.000 1.145 261 V CA 0.990 63.229 62.300 -0.103 0.000 1.107 261 V CB 0.034 31.807 31.823 -0.085 0.000 0.797 261 V HN 0.240 nan 8.190 nan 0.000 0.467 262 K N -0.857 119.434 120.400 -0.182 0.000 2.067 262 K HA 0.073 4.393 4.320 0.000 0.000 0.203 262 K C 0.109 176.412 176.600 -0.495 0.000 1.048 262 K CA 1.017 57.081 56.287 -0.373 0.000 0.954 262 K CB 0.003 32.204 32.500 -0.497 0.000 0.737 262 K HN 0.456 nan 8.250 nan 0.000 0.444 263 Y N -0.689 119.563 120.300 -0.080 0.000 2.631 263 Y HA 0.079 4.629 4.550 -0.000 0.000 0.328 263 Y C 1.385 177.244 175.900 -0.068 0.000 1.118 263 Y CA -0.955 57.110 58.100 -0.058 0.000 1.206 263 Y CB 1.243 39.656 38.460 -0.077 0.000 1.337 263 Y HN -0.098 nan 8.280 nan 0.000 0.515 264 S N -0.094 115.724 115.700 0.197 0.000 2.607 264 S HA 0.048 4.518 4.470 0.000 0.000 0.224 264 S C 0.463 175.108 174.600 0.074 0.000 0.969 264 S CA -0.174 58.113 58.200 0.144 0.000 0.927 264 S CB -0.724 62.606 63.200 0.217 0.000 0.772 264 S HN 0.552 nan 8.310 nan 0.000 0.533 265 L N 0.000 121.114 121.223 -0.181 0.000 2.949 265 L HA 0.000 4.340 4.340 0.000 0.000 0.249 265 L CA 0.000 54.532 54.840 -0.513 0.000 0.813 265 L CB 0.000 41.484 42.059 -0.958 0.000 0.961 265 L HN 0.000 nan 8.230 nan 0.000 0.502