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 3ixs_1_G DATA FIRST_RESID 224 DATA SEQUENCE SEIELVFRPH PTLMXXXXSA QTRYIKTSGN ATVDHLSKYL AVRLALEELR DATA SEQUENCE SXXXXXXXNL DTASEKQYTI YIATASGQFT VLDGSFSLEL VSEKYWKVNK DATA SEQUENCE PMELYYAPTK 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 224 S HA 0.000 nan 4.470 nan 0.000 0.327 224 S C 0.000 174.581 174.600 -0.032 0.000 1.055 224 S CA 0.000 58.186 58.200 -0.024 0.000 1.107 224 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 225 E N 0.855 121.036 120.200 -0.031 0.000 2.166 225 E HA 0.632 4.982 4.350 -0.000 0.000 0.275 225 E C -1.086 175.489 176.600 -0.042 0.000 0.941 225 E CA -0.512 55.864 56.400 -0.040 0.000 0.784 225 E CB 1.699 31.378 29.700 -0.035 0.000 1.115 225 E HN 0.576 nan 8.360 nan 0.000 0.399 226 I N 1.953 122.488 120.570 -0.060 0.000 2.465 226 I HA 0.179 4.349 4.170 -0.000 0.000 0.291 226 I C 0.210 176.274 176.117 -0.089 0.000 1.014 226 I CA -0.403 60.856 61.300 -0.069 0.000 1.093 226 I CB 1.595 39.546 38.000 -0.082 0.000 1.267 226 I HN 0.238 nan 8.210 nan 0.000 0.431 227 E N 6.129 126.281 120.200 -0.080 0.000 2.195 227 E HA 0.793 5.143 4.350 -0.000 0.000 0.271 227 E C -1.294 175.232 176.600 -0.123 0.000 0.923 227 E CA -0.896 55.454 56.400 -0.083 0.000 0.790 227 E CB 2.621 32.297 29.700 -0.040 0.000 1.155 227 E HN 0.440 nan 8.360 nan 0.000 0.402 228 L N -1.666 119.471 121.223 -0.144 0.000 2.479 228 L HA 0.640 4.980 4.340 -0.000 0.000 0.255 228 L C -1.243 175.535 176.870 -0.152 0.000 1.026 228 L CA -1.112 53.596 54.840 -0.219 0.000 0.842 228 L CB 1.154 42.993 42.059 -0.365 0.000 1.444 228 L HN 0.203 nan 8.230 nan 0.000 0.409 229 V N 1.320 121.121 119.914 -0.188 0.000 2.398 229 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 229 V C -0.984 175.000 176.094 -0.183 0.000 1.026 229 V CA -0.080 62.136 62.300 -0.140 0.000 0.868 229 V CB 1.272 33.060 31.823 -0.059 0.000 0.982 229 V HN 0.611 nan 8.190 nan 0.000 0.443 230 F N 5.597 125.393 119.950 -0.256 0.000 2.375 230 F HA 0.634 5.161 4.527 -0.000 0.000 0.361 230 F C 0.422 176.165 175.800 -0.095 0.000 1.117 230 F CA -1.088 56.828 58.000 -0.140 0.000 1.037 230 F CB 1.103 40.072 39.000 -0.051 0.000 1.192 230 F HN 0.438 nan 8.300 nan 0.000 0.452 231 R N 4.982 125.518 120.500 0.060 0.000 2.778 231 R HA 0.517 4.857 4.340 -0.000 0.000 0.277 231 R C -2.721 173.417 176.300 -0.268 0.000 0.977 231 R CA -2.157 53.873 56.100 -0.116 0.000 0.950 231 R CB 1.263 31.395 30.300 -0.279 0.000 1.165 231 R HN 0.278 nan 8.270 nan 0.000 0.474 232 P HA -0.085 nan 4.420 nan 0.000 0.268 232 P C -0.661 176.553 177.300 -0.144 0.000 1.204 232 P CA 0.143 62.843 63.100 -0.667 0.000 0.768 232 P CB 0.327 31.847 31.700 -0.300 0.000 0.842 233 H N 5.962 124.900 119.070 -0.220 0.000 3.094 233 H HA -0.035 4.521 4.556 -0.000 0.000 0.320 233 H C -1.332 173.866 175.328 -0.217 0.000 1.000 233 H CA -0.740 55.204 56.048 -0.174 0.000 1.413 233 H CB 0.328 29.900 29.762 -0.317 0.000 1.405 233 H HN 0.283 nan 8.280 nan 0.000 0.586 234 P HA -0.120 nan 4.420 nan 0.000 0.219 234 P C 1.173 178.405 177.300 -0.113 0.000 1.146 234 P CA 2.167 65.115 63.100 -0.253 0.000 0.808 234 P CB 0.290 31.729 31.700 -0.435 0.000 0.779 235 T N -5.747 108.828 114.554 0.035 0.000 2.958 235 T HA 0.203 4.553 4.350 -0.000 0.000 0.256 235 T C 1.554 176.231 174.700 -0.038 0.000 0.983 235 T CA -0.117 61.980 62.100 -0.006 0.000 0.924 235 T CB -0.773 68.062 68.868 -0.055 0.000 1.136 235 T HN -0.043 nan 8.240 nan 0.000 0.506 236 L N 0.272 121.456 121.223 -0.065 0.000 2.209 236 L HA 0.357 4.697 4.340 -0.000 0.000 0.207 236 L C 1.579 178.393 176.870 -0.093 0.000 1.094 236 L CA 0.565 55.273 54.840 -0.219 0.000 0.790 236 L CB -0.227 41.537 42.059 -0.492 0.000 0.932 236 L HN 0.304 nan 8.230 nan 0.000 0.447 243 A N 4.603 127.490 122.820 0.110 0.000 3.355 243 A HA 0.527 4.847 4.320 -0.000 0.000 0.290 243 A C -0.205 177.443 177.584 0.107 0.000 0.973 243 A CA -0.464 51.651 52.037 0.130 0.000 0.933 243 A CB 0.436 19.471 19.000 0.058 0.000 1.138 243 A HN 0.651 nan 8.150 nan 0.000 0.490 244 Q N 0.490 120.363 119.800 0.121 0.000 2.259 244 Q HA 0.339 4.678 4.340 -0.000 0.000 0.246 244 Q C -0.321 175.724 176.000 0.075 0.000 0.920 244 Q CA 0.230 56.071 55.803 0.064 0.000 0.895 244 Q CB 1.143 29.889 28.738 0.012 0.000 1.220 244 Q HN 0.426 nan 8.270 nan 0.000 0.439 245 T N 3.425 117.980 114.554 0.002 0.000 2.780 245 T HA 0.396 4.746 4.350 -0.000 0.000 0.294 245 T C 0.142 174.678 174.700 -0.275 0.000 0.949 245 T CA -0.388 61.648 62.100 -0.108 0.000 1.074 245 T CB 0.579 69.361 68.868 -0.143 0.000 0.910 245 T HN 0.217 nan 8.240 nan 0.000 0.501 246 R N 2.050 122.380 120.500 -0.283 0.000 2.711 246 R HA 0.480 4.820 4.340 -0.000 0.000 0.284 246 R C -1.370 174.680 176.300 -0.417 0.000 0.968 246 R CA -0.848 55.112 56.100 -0.233 0.000 0.924 246 R CB 1.662 31.995 30.300 0.055 0.000 1.162 246 R HN 0.552 nan 8.270 nan 0.000 0.465 247 Y N 2.169 122.523 120.300 0.090 0.000 2.328 247 Y HA 0.412 4.962 4.550 -0.000 0.000 0.333 247 Y C -0.071 175.825 175.900 -0.007 0.000 0.958 247 Y CA -0.896 57.222 58.100 0.029 0.000 1.167 247 Y CB 1.231 39.702 38.460 0.018 0.000 1.151 247 Y HN 0.213 nan 8.280 nan 0.000 0.470 248 I N 3.536 124.133 120.570 0.044 0.000 2.569 248 I HA 0.426 4.596 4.170 -0.000 0.000 0.296 248 I C -0.517 175.547 176.117 -0.088 0.000 1.028 248 I CA -1.528 59.719 61.300 -0.088 0.000 1.082 248 I CB 2.070 39.937 38.000 -0.221 0.000 1.264 248 I HN 0.529 nan 8.210 nan 0.000 0.429 249 K N 3.096 123.437 120.400 -0.100 0.000 2.397 249 K HA 0.729 5.049 4.320 -0.000 0.000 0.253 249 K C -1.029 175.502 176.600 -0.115 0.000 0.932 249 K CA -0.179 56.054 56.287 -0.090 0.000 0.795 249 K CB 2.225 34.693 32.500 -0.053 0.000 1.159 249 K HN 0.783 nan 8.250 nan 0.000 0.424 250 T N 0.350 114.835 114.554 -0.115 0.000 2.711 250 T HA 0.303 4.653 4.350 -0.000 0.000 0.302 250 T C -1.264 173.377 174.700 -0.099 0.000 1.373 250 T CA -0.591 61.439 62.100 -0.117 0.000 1.000 250 T CB 0.922 69.698 68.868 -0.154 0.000 1.483 250 T HN 0.679 nan 8.240 nan 0.000 0.499 251 S N 0.151 115.791 115.700 -0.100 0.000 2.592 251 S HA 0.445 4.915 4.470 -0.000 0.000 0.271 251 S C 1.644 176.193 174.600 -0.085 0.000 1.326 251 S CA 0.017 58.167 58.200 -0.084 0.000 1.024 251 S CB 0.898 64.049 63.200 -0.082 0.000 0.921 251 S HN 1.116 nan 8.310 nan 0.000 0.527 252 G N 1.601 110.363 108.800 -0.062 0.000 2.479 252 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 252 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 252 G C 1.253 176.127 174.900 -0.044 0.000 1.115 252 G CA 0.749 45.820 45.100 -0.049 0.000 0.757 252 G HN 0.894 nan 8.290 nan 0.000 0.560 253 N N 1.062 119.729 118.700 -0.054 0.000 2.412 253 N HA 0.216 4.956 4.740 -0.000 0.000 0.184 253 N C 1.005 176.470 175.510 -0.074 0.000 1.101 253 N CA 0.511 53.534 53.050 -0.045 0.000 0.881 253 N CB -0.264 38.198 38.487 -0.042 0.000 0.969 253 N HN 0.223 nan 8.380 nan 0.000 0.459 254 A N 1.125 123.865 122.820 -0.133 0.000 2.531 254 A HA 0.351 4.671 4.320 -0.000 0.000 0.236 254 A C 0.776 178.361 177.584 0.002 0.000 1.062 254 A CA 0.192 52.105 52.037 -0.206 0.000 0.760 254 A CB -0.215 18.667 19.000 -0.197 0.000 0.995 254 A HN 0.535 nan 8.150 nan 0.000 0.501 255 T N -0.710 113.975 114.554 0.219 0.000 2.936 255 T HA 0.419 4.768 4.350 -0.000 0.000 0.282 255 T C 1.145 175.964 174.700 0.197 0.000 1.003 255 T CA -0.162 62.087 62.100 0.248 0.000 1.005 255 T CB 0.988 70.025 68.868 0.282 0.000 1.097 255 T HN 0.448 nan 8.240 nan 0.000 0.532 256 V N 1.141 121.139 119.914 0.140 0.000 2.324 256 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 256 V C 2.467 178.623 176.094 0.105 0.000 1.060 256 V CA 2.211 64.571 62.300 0.099 0.000 1.042 256 V CB -0.838 31.020 31.823 0.058 0.000 0.650 256 V HN 0.880 nan 8.190 nan 0.000 0.450 257 D N -1.081 119.360 120.400 0.068 0.000 2.144 257 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 257 D C 2.045 178.347 176.300 0.003 0.000 0.984 257 D CA 1.407 55.411 54.000 0.008 0.000 0.834 257 D CB -0.283 40.476 40.800 -0.069 0.000 0.955 257 D HN 0.609 nan 8.370 nan 0.000 0.465 258 H N 0.073 119.182 119.070 0.065 0.000 2.352 258 H HA -0.026 4.530 4.556 -0.000 0.000 0.299 258 H C 2.237 177.636 175.328 0.119 0.000 1.097 258 H CA 0.893 56.984 56.048 0.072 0.000 1.311 258 H CB -0.133 29.654 29.762 0.041 0.000 1.377 258 H HN 0.092 nan 8.280 nan 0.000 0.504 259 L N -0.633 120.737 121.223 0.246 0.000 2.056 259 L HA -0.174 4.165 4.340 -0.000 0.000 0.207 259 L C 2.448 179.523 176.870 0.341 0.000 1.078 259 L CA 1.047 56.072 54.840 0.308 0.000 0.749 259 L CB -0.365 41.841 42.059 0.245 0.000 0.901 259 L HN 0.222 nan 8.230 nan 0.000 0.433 260 S N -0.290 115.547 115.700 0.230 0.000 2.368 260 S HA -0.227 4.243 4.470 -0.000 0.000 0.225 260 S C 1.996 176.668 174.600 0.120 0.000 1.030 260 S CA 1.473 59.770 58.200 0.162 0.000 0.999 260 S CB -0.115 63.179 63.200 0.157 0.000 0.844 260 S HN 0.307 nan 8.310 nan 0.000 0.459 261 K N -0.006 120.462 120.400 0.113 0.000 2.097 261 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 261 K C 2.078 178.723 176.600 0.075 0.000 1.050 261 K CA 1.151 57.486 56.287 0.079 0.000 0.938 261 K CB -0.306 32.223 32.500 0.049 0.000 0.718 261 K HN 0.468 nan 8.250 nan 0.000 0.442 262 Y N 1.476 121.784 120.300 0.013 0.000 2.128 262 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 262 Y C 1.597 177.431 175.900 -0.111 0.000 1.154 262 Y CA 1.655 59.747 58.100 -0.013 0.000 1.149 262 Y CB -0.323 38.155 38.460 0.030 0.000 0.976 262 Y HN -0.000 nan 8.280 nan 0.000 0.505 263 L N 0.133 121.137 121.223 -0.366 0.000 2.046 263 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 263 L C 2.883 179.434 176.870 -0.532 0.000 1.077 263 L CA 1.262 55.633 54.840 -0.782 0.000 0.747 263 L CB -1.038 40.305 42.059 -1.193 0.000 0.896 263 L HN 0.419 nan 8.230 nan 0.000 0.432 264 A N -0.489 122.225 122.820 -0.177 0.000 1.902 264 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 264 A C 2.304 179.842 177.584 -0.076 0.000 1.181 264 A CA 1.758 53.821 52.037 0.043 0.000 0.623 264 A CB -0.731 18.341 19.000 0.120 0.000 0.818 264 A HN 0.197 nan 8.150 nan 0.000 0.443 265 V N 0.010 119.849 119.914 -0.124 0.000 2.323 265 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 265 V C 2.641 178.632 176.094 -0.172 0.000 1.041 265 V CA 2.183 64.417 62.300 -0.109 0.000 1.025 265 V CB -0.804 30.983 31.823 -0.060 0.000 0.656 265 V HN 0.641 nan 8.190 nan 0.000 0.451 266 R N 0.676 120.974 120.500 -0.336 0.000 2.091 266 R HA -0.169 4.171 4.340 -0.000 0.000 0.238 266 R C 2.009 178.162 176.300 -0.245 0.000 1.136 266 R CA 1.873 57.759 56.100 -0.356 0.000 0.959 266 R CB -1.029 28.851 30.300 -0.701 0.000 0.856 266 R HN 0.417 nan 8.270 nan 0.000 0.437 267 L N 0.179 121.251 121.223 -0.252 0.000 2.056 267 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 267 L C 2.117 178.938 176.870 -0.083 0.000 1.078 267 L CA 2.209 56.961 54.840 -0.147 0.000 0.749 267 L CB -1.071 40.923 42.059 -0.108 0.000 0.901 267 L HN 0.267 nan 8.230 nan 0.000 0.433 268 A N -0.528 122.248 122.820 -0.074 0.000 1.902 268 A HA -0.160 4.159 4.320 -0.000 0.000 0.217 268 A C 2.269 179.826 177.584 -0.044 0.000 1.181 268 A CA 1.960 53.970 52.037 -0.046 0.000 0.623 268 A CB -0.846 18.132 19.000 -0.037 0.000 0.818 268 A HN 0.509 nan 8.150 nan 0.000 0.443 269 L N -0.858 120.331 121.223 -0.057 0.000 2.027 269 L HA -0.198 4.141 4.340 -0.000 0.000 0.206 269 L C 2.603 179.451 176.870 -0.037 0.000 1.074 269 L CA 1.641 56.456 54.840 -0.043 0.000 0.745 269 L CB -0.657 41.375 42.059 -0.046 0.000 0.898 269 L HN 0.465 nan 8.230 nan 0.000 0.433 270 E N 0.087 120.258 120.200 -0.048 0.000 2.118 270 E HA -0.252 4.098 4.350 -0.000 0.000 0.195 270 E C 2.063 178.648 176.600 -0.024 0.000 0.992 270 E CA 1.380 57.758 56.400 -0.036 0.000 0.804 270 E CB -0.035 29.638 29.700 -0.046 0.000 0.741 270 E HN 0.545 nan 8.360 nan 0.000 0.458 271 E N 0.534 120.719 120.200 -0.026 0.000 2.072 271 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 271 E C 2.131 178.723 176.600 -0.014 0.000 0.985 271 E CA 0.638 57.028 56.400 -0.017 0.000 0.801 271 E CB -0.039 29.651 29.700 -0.017 0.000 0.750 271 E HN 0.242 nan 8.360 nan 0.000 0.452 272 L N 0.585 121.798 121.223 -0.016 0.000 2.275 272 L HA -0.118 4.221 4.340 -0.000 0.000 0.215 272 L C 2.134 178.999 176.870 -0.009 0.000 1.119 272 L CA 0.870 55.703 54.840 -0.012 0.000 0.790 272 L CB -0.218 41.833 42.059 -0.012 0.000 0.919 272 L HN 0.024 nan 8.230 nan 0.000 0.443 273 R N -0.975 119.519 120.500 -0.010 0.000 2.299 273 R HA 0.075 4.415 4.340 -0.000 0.000 0.197 273 R C 0.729 177.026 176.300 -0.004 0.000 0.971 273 R CA -0.042 56.054 56.100 -0.006 0.000 1.030 273 R CB 0.029 30.325 30.300 -0.007 0.000 0.932 273 R HN 0.222 nan 8.270 nan 0.000 0.477 283 L N 1.241 122.456 121.223 -0.014 0.000 2.083 283 L HA 0.076 4.416 4.340 -0.000 0.000 0.209 283 L C 0.825 177.689 176.870 -0.010 0.000 1.083 283 L CA 2.112 56.944 54.840 -0.013 0.000 0.752 283 L CB -0.704 41.348 42.059 -0.011 0.000 0.899 283 L HN 0.691 nan 8.230 nan 0.000 0.433 284 D N -1.624 118.770 120.400 -0.010 0.000 2.351 284 D HA -0.128 4.512 4.640 -0.000 0.000 0.216 284 D C 1.734 178.028 176.300 -0.011 0.000 0.968 284 D CA 1.430 55.425 54.000 -0.009 0.000 0.899 284 D CB 0.102 40.897 40.800 -0.009 0.000 0.907 284 D HN 0.404 nan 8.370 nan 0.000 0.514 285 T N -0.685 113.861 114.554 -0.013 0.000 3.023 285 T HA 0.239 4.589 4.350 -0.000 0.000 0.249 285 T C 0.946 175.637 174.700 -0.015 0.000 1.050 285 T CA 0.153 62.243 62.100 -0.017 0.000 1.088 285 T CB 0.149 69.004 68.868 -0.022 0.000 0.946 285 T HN 0.128 nan 8.240 nan 0.000 0.480 286 A N 2.375 125.188 122.820 -0.011 0.000 2.572 286 A HA 0.416 4.736 4.320 -0.000 0.000 0.256 286 A C 0.612 178.196 177.584 0.001 0.000 1.041 286 A CA 0.276 52.312 52.037 -0.003 0.000 0.790 286 A CB -0.349 18.647 19.000 -0.006 0.000 0.947 286 A HN 0.338 nan 8.150 nan 0.000 0.518 287 S N 1.146 116.850 115.700 0.008 0.000 2.607 287 S HA 0.462 4.932 4.470 -0.000 0.000 0.273 287 S C 0.889 175.504 174.600 0.025 0.000 1.148 287 S CA 0.064 58.267 58.200 0.005 0.000 0.833 287 S CB 1.085 64.279 63.200 -0.011 0.000 1.130 287 S HN 0.816 nan 8.310 nan 0.000 0.470 288 E N 1.749 121.957 120.200 0.014 0.000 2.401 288 E HA -0.065 4.285 4.350 -0.000 0.000 0.199 288 E C 0.476 177.094 176.600 0.029 0.000 1.023 288 E CA 0.740 57.158 56.400 0.030 0.000 0.859 288 E CB -0.150 29.544 29.700 -0.010 0.000 0.780 288 E HN 0.463 nan 8.360 nan 0.000 0.523 289 K N 0.605 121.005 120.400 0.001 0.000 2.444 289 K HA 0.084 4.404 4.320 -0.000 0.000 0.193 289 K C 1.563 178.135 176.600 -0.047 0.000 1.024 289 K CA 0.273 56.548 56.287 -0.020 0.000 1.077 289 K CB 0.297 32.779 32.500 -0.030 0.000 0.833 289 K HN 0.354 nan 8.250 nan 0.000 0.517 290 Q N -0.791 118.978 119.800 -0.051 0.000 2.408 290 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 290 Q C -0.462 175.283 176.000 -0.424 0.000 0.919 290 Q CA 0.466 56.144 55.803 -0.208 0.000 0.932 290 Q CB 0.384 28.999 28.738 -0.205 0.000 1.058 290 Q HN 0.149 nan 8.270 nan 0.000 0.517 291 Y N -0.555 119.741 120.300 -0.008 0.000 2.457 291 Y HA 0.285 4.835 4.550 -0.000 0.000 0.343 291 Y C -0.286 175.629 175.900 0.024 0.000 0.994 291 Y CA -0.915 57.201 58.100 0.027 0.000 1.031 291 Y CB 2.152 40.612 38.460 0.000 0.000 1.246 291 Y HN -0.268 nan 8.280 nan 0.000 0.449 292 T N 4.893 119.559 114.554 0.187 0.000 2.837 292 T HA 0.524 4.874 4.350 -0.000 0.000 0.285 292 T C -0.392 174.292 174.700 -0.026 0.000 0.984 292 T CA -0.472 61.616 62.100 -0.021 0.000 1.049 292 T CB 0.469 69.239 68.868 -0.164 0.000 0.947 292 T HN 0.213 nan 8.240 nan 0.000 0.472 293 I N 3.298 123.784 120.570 -0.140 0.000 2.441 293 I HA 0.466 4.635 4.170 -0.000 0.000 0.295 293 I C -0.702 175.311 176.117 -0.172 0.000 0.994 293 I CA -1.152 60.190 61.300 0.070 0.000 1.144 293 I CB 1.009 39.127 38.000 0.197 0.000 1.314 293 I HN 0.621 nan 8.210 nan 0.000 0.445 294 Y N 5.328 125.816 120.300 0.314 0.000 2.570 294 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 294 Y C -0.102 175.928 175.900 0.218 0.000 1.014 294 Y CA -1.034 57.221 58.100 0.260 0.000 1.063 294 Y CB 2.359 41.074 38.460 0.424 0.000 1.272 294 Y HN 0.417 nan 8.280 nan 0.000 0.477 295 I N 1.037 121.739 120.570 0.220 0.000 2.730 295 I HA 0.802 4.972 4.170 -0.000 0.000 0.298 295 I C -1.016 175.040 176.117 -0.101 0.000 1.089 295 I CA -1.045 60.318 61.300 0.106 0.000 1.041 295 I CB 1.638 39.653 38.000 0.025 0.000 1.235 295 I HN 0.813 nan 8.210 nan 0.000 0.423 296 A N 4.908 127.598 122.820 -0.217 0.000 2.362 296 A HA 0.551 4.871 4.320 -0.000 0.000 0.276 296 A C -0.014 177.488 177.584 -0.136 0.000 1.153 296 A CA -0.093 51.619 52.037 -0.542 0.000 0.813 296 A CB 0.154 18.760 19.000 -0.657 0.000 1.081 296 A HN 0.720 nan 8.150 nan 0.000 0.507 297 T N 2.108 116.592 114.554 -0.118 0.000 2.904 297 T HA 0.400 4.750 4.350 -0.000 0.000 0.290 297 T C 1.711 176.402 174.700 -0.015 0.000 1.018 297 T CA 0.276 62.382 62.100 0.009 0.000 1.075 297 T CB 1.459 70.359 68.868 0.053 0.000 0.986 297 T HN 0.907 nan 8.240 nan 0.000 0.523 298 A N 1.638 124.457 122.820 -0.001 0.000 2.076 298 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 298 A C 2.427 180.009 177.584 -0.004 0.000 1.160 298 A CA 1.908 53.933 52.037 -0.020 0.000 0.653 298 A CB -0.851 18.132 19.000 -0.028 0.000 0.801 298 A HN 0.741 nan 8.150 nan 0.000 0.455 299 S N -1.342 114.366 115.700 0.013 0.000 2.474 299 S HA 0.221 4.691 4.470 -0.000 0.000 0.235 299 S C 1.428 176.046 174.600 0.029 0.000 0.997 299 S CA 1.612 59.827 58.200 0.024 0.000 0.949 299 S CB -0.424 62.799 63.200 0.039 0.000 0.766 299 S HN 1.918 nan 8.310 nan 0.000 0.517 300 G N 0.164 108.976 108.800 0.020 0.000 2.134 300 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.209 300 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.209 300 G C -0.174 174.791 174.900 0.109 0.000 0.993 300 G CA 0.249 45.376 45.100 0.045 0.000 0.669 300 G HN 0.638 nan 8.290 nan 0.000 0.519 301 Q N -1.173 118.677 119.800 0.084 0.000 2.204 301 Q HA 0.768 5.108 4.340 -0.000 0.000 0.254 301 Q C -0.698 175.396 176.000 0.157 0.000 0.981 301 Q CA -0.854 55.052 55.803 0.172 0.000 0.897 301 Q CB 0.900 29.711 28.738 0.123 0.000 1.273 301 Q HN 0.204 nan 8.270 nan 0.000 0.464 302 F N 0.793 120.753 119.950 0.016 0.000 2.375 302 F HA 0.304 4.831 4.527 0.000 0.000 0.361 302 F C -0.091 175.805 175.800 0.161 0.000 1.117 302 F CA -0.704 57.325 58.000 0.047 0.000 1.037 302 F CB 1.769 40.730 39.000 -0.065 0.000 1.192 302 F HN 0.301 nan 8.300 nan 0.000 0.452 303 T N 3.863 118.536 114.554 0.198 0.000 2.780 303 T HA 0.267 4.617 4.350 -0.000 0.000 0.294 303 T C 0.068 174.843 174.700 0.125 0.000 0.949 303 T CA -0.487 61.687 62.100 0.123 0.000 1.074 303 T CB 0.995 69.838 68.868 -0.041 0.000 0.910 303 T HN 0.145 nan 8.240 nan 0.000 0.501 304 V N 5.768 125.746 119.914 0.105 0.000 2.521 304 V HA 0.148 4.268 4.120 -0.000 0.000 0.286 304 V C 0.440 176.442 176.094 -0.153 0.000 1.034 304 V CA -0.257 61.989 62.300 -0.089 0.000 1.045 304 V CB 0.115 31.887 31.823 -0.085 0.000 0.974 304 V HN 0.689 nan 8.190 nan 0.000 0.480 305 L N 4.303 125.405 121.223 -0.203 0.000 2.276 305 L HA 0.356 4.696 4.340 -0.000 0.000 0.286 305 L C 0.617 177.327 176.870 -0.268 0.000 1.061 305 L CA -0.458 54.264 54.840 -0.197 0.000 0.807 305 L CB 0.951 42.944 42.059 -0.110 0.000 1.177 305 L HN 0.604 nan 8.230 nan 0.000 0.429 306 D N 2.631 122.726 120.400 -0.509 0.000 2.487 306 D HA -0.051 4.589 4.640 -0.000 0.000 0.243 306 D C 1.182 177.225 176.300 -0.428 0.000 1.154 306 D CA 0.496 54.095 54.000 -0.668 0.000 0.876 306 D CB 1.810 41.724 40.800 -1.477 0.000 1.161 306 D HN 0.732 nan 8.370 nan 0.000 0.478 307 G N 2.532 111.198 108.800 -0.225 0.000 2.462 307 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 307 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 307 G C 1.429 176.311 174.900 -0.029 0.000 1.121 307 G CA 1.075 46.120 45.100 -0.092 0.000 0.758 307 G HN 0.560 nan 8.290 nan 0.000 0.559 308 S N -0.391 115.282 115.700 -0.045 0.000 2.562 308 S HA 0.273 4.743 4.470 -0.000 0.000 0.221 308 S C 0.517 175.287 174.600 0.283 0.000 0.975 308 S CA -0.526 57.730 58.200 0.093 0.000 0.918 308 S CB -0.154 63.101 63.200 0.092 0.000 0.772 308 S HN -0.022 nan 8.310 nan 0.000 0.531 309 F N 4.392 124.381 119.950 0.065 0.000 2.495 309 F HA 0.391 4.918 4.527 -0.000 0.000 0.365 309 F C 1.380 177.220 175.800 0.067 0.000 1.090 309 F CA -1.690 56.355 58.000 0.074 0.000 1.235 309 F CB 0.110 39.174 39.000 0.106 0.000 1.119 309 F HN 0.224 nan 8.300 nan 0.000 0.562 310 S N 3.966 119.795 115.700 0.215 0.000 2.579 310 S HA 0.232 4.702 4.470 -0.000 0.000 0.275 310 S C 1.220 175.878 174.600 0.097 0.000 1.345 310 S CA -0.784 57.486 58.200 0.117 0.000 1.031 310 S CB 0.715 63.946 63.200 0.053 0.000 0.892 310 S HN 0.587 nan 8.310 nan 0.000 0.529 311 L N 0.694 121.943 121.223 0.044 0.000 2.141 311 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 311 L C 2.866 179.742 176.870 0.010 0.000 1.094 311 L CA 1.649 56.495 54.840 0.010 0.000 0.763 311 L CB -0.671 41.355 42.059 -0.056 0.000 0.908 311 L HN 0.904 nan 8.230 nan 0.000 0.437 312 E N 0.696 120.897 120.200 0.001 0.000 2.077 312 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 312 E C 2.204 178.804 176.600 0.000 0.000 0.989 312 E CA 1.172 57.571 56.400 -0.002 0.000 0.800 312 E CB 0.008 29.701 29.700 -0.013 0.000 0.746 312 E HN 0.279 nan 8.360 nan 0.000 0.452 313 L N 0.325 121.540 121.223 -0.013 0.000 2.046 313 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 313 L C 2.249 179.112 176.870 -0.011 0.000 1.077 313 L CA 1.340 56.139 54.840 -0.069 0.000 0.747 313 L CB -0.512 41.444 42.059 -0.172 0.000 0.896 313 L HN 0.049 nan 8.230 nan 0.000 0.432 314 V N -0.941 119.042 119.914 0.115 0.000 2.332 314 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 314 V C 2.793 179.043 176.094 0.260 0.000 1.055 314 V CA 1.906 64.386 62.300 0.299 0.000 1.038 314 V CB -0.834 31.142 31.823 0.254 0.000 0.651 314 V HN 0.657 nan 8.190 nan 0.000 0.450 315 S N -0.543 115.246 115.700 0.148 0.000 2.356 315 S HA -0.232 4.237 4.470 -0.000 0.000 0.223 315 S C 1.951 176.647 174.600 0.160 0.000 1.032 315 S CA 1.967 60.278 58.200 0.185 0.000 1.005 315 S CB -0.221 63.047 63.200 0.114 0.000 0.867 315 S HN 0.744 nan 8.310 nan 0.000 0.449 316 E N 0.330 120.565 120.200 0.058 0.000 2.106 316 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 316 E C 2.176 178.742 176.600 -0.058 0.000 0.984 316 E CA 0.941 57.340 56.400 -0.002 0.000 0.806 316 E CB -0.044 29.632 29.700 -0.040 0.000 0.750 316 E HN 0.450 nan 8.360 nan 0.000 0.458 317 K N -0.301 120.023 120.400 -0.126 0.000 2.021 317 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 317 K C 1.141 177.539 176.600 -0.337 0.000 1.047 317 K CA 1.122 57.190 56.287 -0.365 0.000 0.943 317 K CB 0.184 32.258 32.500 -0.710 0.000 0.725 317 K HN 0.088 nan 8.250 nan 0.000 0.439 318 Y N -2.674 117.691 120.300 0.109 0.000 2.444 318 Y HA 0.157 4.707 4.550 -0.000 0.000 0.252 318 Y C 0.232 176.260 175.900 0.215 0.000 1.091 318 Y CA -0.508 57.680 58.100 0.146 0.000 1.276 318 Y CB 0.760 39.325 38.460 0.176 0.000 1.170 318 Y HN 0.133 nan 8.280 nan 0.000 0.517 319 W N 2.533 123.907 121.300 0.123 0.000 2.319 319 W HA 0.352 5.012 4.660 -0.001 0.000 0.288 319 W C -0.960 175.576 176.519 0.028 0.000 0.959 319 W CA -0.786 56.600 57.345 0.070 0.000 1.784 319 W CB 0.551 30.050 29.460 0.064 0.000 1.848 319 W HN -0.121 nan 8.180 nan 0.000 0.408 320 K N 3.052 123.371 120.400 -0.135 0.000 3.001 320 K HA 0.276 4.596 4.320 -0.000 0.000 0.257 320 K C -0.329 176.112 176.600 -0.265 0.000 1.290 320 K CA -0.004 56.204 56.287 -0.131 0.000 1.252 320 K CB 0.733 33.180 32.500 -0.088 0.000 1.656 320 K HN -0.034 nan 8.250 nan 0.000 0.351 321 V N 1.014 120.664 119.914 -0.440 0.000 2.735 321 V HA 0.107 4.227 4.120 -0.000 0.000 0.310 321 V C 0.188 176.219 176.094 -0.104 0.000 1.061 321 V CA -1.072 60.960 62.300 -0.447 0.000 0.913 321 V CB 1.877 33.108 31.823 -0.986 0.000 1.005 321 V HN 0.332 nan 8.190 nan 0.000 0.428 322 N N 3.444 122.120 118.700 -0.040 0.000 2.509 322 N HA 0.103 4.843 4.740 -0.000 0.000 0.239 322 N C -0.091 175.482 175.510 0.105 0.000 1.215 322 N CA -0.021 53.056 53.050 0.044 0.000 0.882 322 N CB -0.263 38.232 38.487 0.013 0.000 1.189 322 N HN 0.815 nan 8.380 nan 0.000 0.490 323 K N -1.737 118.796 120.400 0.222 0.000 2.480 323 K HA 0.622 4.942 4.320 -0.000 0.000 0.258 323 K C -3.046 173.765 176.600 0.352 0.000 0.990 323 K CA -2.068 54.371 56.287 0.253 0.000 0.857 323 K CB 0.766 33.410 32.500 0.240 0.000 1.384 323 K HN -0.238 nan 8.250 nan 0.000 0.446 324 P HA -0.071 nan 4.420 nan 0.000 0.263 324 P C -0.356 176.851 177.300 -0.155 0.000 1.175 324 P CA 0.392 63.510 63.100 0.031 0.000 0.761 324 P CB 0.340 32.047 31.700 0.010 0.000 0.794 325 M N 2.475 121.762 119.600 -0.522 0.000 2.250 325 M HA -0.020 4.460 4.480 -0.000 0.000 0.337 325 M C 0.554 176.270 176.300 -0.973 0.000 1.161 325 M CA 1.233 55.732 55.300 -1.335 0.000 1.088 325 M CB 0.109 32.121 32.600 -0.979 0.000 1.639 325 M HN 0.345 nan 8.290 nan 0.000 0.447 326 E N 4.163 123.596 120.200 -1.278 0.000 2.129 326 E HA 0.516 4.866 4.350 -0.000 0.000 0.268 326 E C -1.232 175.067 176.600 -0.502 0.000 0.900 326 E CA -0.345 55.676 56.400 -0.631 0.000 0.755 326 E CB 1.522 31.046 29.700 -0.293 0.000 1.117 326 E HN 0.527 nan 8.360 nan 0.000 0.410 327 L N 2.753 123.714 121.223 -0.437 0.000 2.319 327 L HA 0.578 4.918 4.340 -0.000 0.000 0.267 327 L C -0.915 175.918 176.870 -0.062 0.000 1.011 327 L CA -1.097 53.633 54.840 -0.185 0.000 0.818 327 L CB 1.051 42.906 42.059 -0.341 0.000 1.316 327 L HN 0.501 nan 8.230 nan 0.000 0.432 328 Y N 0.073 120.613 120.300 0.400 0.000 2.562 328 Y HA 0.581 5.131 4.550 -0.000 0.000 0.343 328 Y C -0.554 175.734 175.900 0.647 0.000 1.025 328 Y CA -0.763 57.601 58.100 0.441 0.000 1.082 328 Y CB 1.929 40.599 38.460 0.349 0.000 1.264 328 Y HN 0.410 nan 8.280 nan 0.000 0.478 329 Y N -0.661 119.963 120.300 0.541 0.000 2.581 329 Y HA 0.985 5.535 4.550 -0.000 0.000 0.345 329 Y C -1.369 174.800 175.900 0.448 0.000 1.036 329 Y CA -1.789 56.566 58.100 0.426 0.000 1.042 329 Y CB 1.507 39.913 38.460 -0.089 0.000 1.289 329 Y HN 0.716 nan 8.280 nan 0.000 0.471 330 A N 2.094 125.329 122.820 0.692 0.000 2.574 330 A HA 0.799 5.119 4.320 -0.000 0.000 0.297 330 A C -3.345 174.495 177.584 0.428 0.000 1.062 330 A CA -2.101 50.218 52.037 0.469 0.000 0.686 330 A CB 1.579 20.722 19.000 0.238 0.000 1.285 330 A HN 0.507 nan 8.150 nan 0.000 0.403 331 P HA 0.193 nan 4.420 nan 0.000 0.271 331 P C 1.107 178.322 177.300 -0.141 0.000 1.216 331 P CA 0.215 63.158 63.100 -0.262 0.000 0.776 331 P CB 0.736 32.301 31.700 -0.226 0.000 0.881 332 T N -0.733 113.699 114.554 -0.203 0.000 3.035 332 T HA -0.015 4.335 4.350 -0.000 0.000 0.268 332 T C 0.692 175.332 174.700 -0.100 0.000 1.109 332 T CA 1.042 63.078 62.100 -0.105 0.000 1.119 332 T CB -0.113 68.695 68.868 -0.100 0.000 0.900 332 T HN 0.255 nan 8.240 nan 0.000 0.503 333 K N 0.000 120.318 120.400 -0.136 0.000 2.780 333 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 333 K CA 0.000 56.227 56.287 -0.100 0.000 0.838 333 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543