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 3id2_1_B DATA FIRST_RESID 220 DATA SEQUENCE HMIEPVLENV QPNSAASKAG LQAGDRIVKV DGQPLTQWVT FVMLVRDNPG DATA SEQUENCE KSLALEIERQ GSPLSLTLIP ESKPGNGKAI GFVGIEPKVI 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 220 H HA 0.000 nan 4.556 nan 0.000 0.296 220 H C 0.000 175.338 175.328 0.016 0.000 0.993 220 H CA 0.000 56.055 56.048 0.011 0.000 1.023 220 H CB 0.000 29.768 29.762 0.010 0.000 1.292 221 M N 0.214 119.949 119.600 0.224 0.000 2.208 221 M HA 0.406 4.885 4.480 -0.001 0.000 0.199 221 M C 0.251 176.701 176.300 0.249 0.000 0.987 221 M CA -0.252 55.145 55.300 0.162 0.000 1.703 221 M CB 0.075 32.752 32.600 0.128 0.000 1.054 221 M HN 0.632 nan 8.290 nan 0.000 0.830 222 I N 0.612 121.293 120.570 0.185 0.000 2.412 222 I HA 0.181 4.351 4.170 -0.001 0.000 0.296 222 I C -0.436 175.774 176.117 0.155 0.000 0.987 222 I CA -0.447 60.954 61.300 0.168 0.000 1.180 222 I CB 1.765 39.844 38.000 0.132 0.000 1.340 222 I HN 0.509 nan 8.210 nan 0.000 0.455 223 E N 6.727 126.973 120.200 0.077 0.000 2.283 223 E HA 0.271 4.621 4.350 -0.001 0.000 0.271 223 E C -2.228 174.429 176.600 0.095 0.000 1.031 223 E CA -1.527 54.900 56.400 0.045 0.000 0.868 223 E CB 0.786 30.449 29.700 -0.061 0.000 1.094 223 E HN 0.289 nan 8.360 nan 0.000 0.401 224 P HA 0.066 nan 4.420 nan 0.000 0.225 224 P C -1.157 176.148 177.300 0.008 0.000 1.768 224 P CA 0.101 63.291 63.100 0.150 0.000 0.943 224 P CB 0.004 31.731 31.700 0.044 0.000 1.936 225 V N 2.143 122.031 119.914 -0.043 0.000 2.435 225 V HA 0.258 4.377 4.120 -0.001 0.000 0.290 225 V C 0.470 176.467 176.094 -0.162 0.000 1.030 225 V CA -0.828 61.412 62.300 -0.099 0.000 0.881 225 V CB 1.832 33.594 31.823 -0.102 0.000 0.983 225 V HN 0.149 nan 8.190 nan 0.000 0.445 226 L N 3.507 124.653 121.223 -0.127 0.000 2.319 226 L HA 0.342 4.681 4.340 -0.001 0.000 0.280 226 L C 1.195 177.982 176.870 -0.137 0.000 1.099 226 L CA -0.057 54.705 54.840 -0.131 0.000 0.828 226 L CB 0.888 42.909 42.059 -0.063 0.000 1.150 226 L HN 0.717 nan 8.230 nan 0.000 0.442 227 E N 3.353 123.445 120.200 -0.179 0.000 2.021 227 E HA -0.049 4.301 4.350 -0.001 0.000 0.191 227 E C 0.247 176.798 176.600 -0.082 0.000 0.971 227 E CA 0.837 57.152 56.400 -0.142 0.000 0.825 227 E CB 0.325 29.916 29.700 -0.182 0.000 0.788 227 E HN 0.649 nan 8.360 nan 0.000 0.460 228 N N -0.865 117.798 118.700 -0.062 0.000 2.238 228 N HA 0.348 5.088 4.740 -0.001 0.000 0.302 228 N C -1.784 173.724 175.510 -0.004 0.000 1.072 228 N CA -0.678 52.356 53.050 -0.027 0.000 0.792 228 N CB 1.966 40.443 38.487 -0.017 0.000 1.425 228 N HN -0.030 nan 8.380 nan 0.000 0.478 229 V N 2.076 121.994 119.914 0.008 0.000 2.732 229 V HA 0.493 4.613 4.120 -0.001 0.000 0.310 229 V C -0.052 176.062 176.094 0.035 0.000 1.053 229 V CA -0.672 61.644 62.300 0.026 0.000 0.957 229 V CB 1.663 33.501 31.823 0.026 0.000 1.018 229 V HN 0.638 nan 8.190 nan 0.000 0.452 230 Q N 2.672 122.503 119.800 0.051 0.000 2.359 230 Q HA 0.402 4.742 4.340 -0.001 0.000 0.275 230 Q C -2.524 173.517 176.000 0.069 0.000 1.082 230 Q CA -2.110 53.732 55.803 0.064 0.000 0.849 230 Q CB 1.884 30.678 28.738 0.093 0.000 1.377 230 Q HN 0.418 nan 8.270 nan 0.000 0.452 231 P HA -0.080 nan 4.420 nan 0.000 0.245 231 P C -1.294 176.043 177.300 0.062 0.000 1.670 231 P CA 0.469 63.602 63.100 0.055 0.000 1.146 231 P CB -0.537 31.191 31.700 0.045 0.000 1.954 232 N N 1.067 119.808 118.700 0.068 0.000 2.482 232 N HA -0.191 4.548 4.740 -0.001 0.000 0.288 232 N C -0.768 174.791 175.510 0.082 0.000 1.319 232 N CA 0.898 53.989 53.050 0.068 0.000 0.671 232 N CB -1.034 37.480 38.487 0.046 0.000 0.911 232 N HN 0.460 nan 8.380 nan 0.000 0.531 233 S N -0.994 114.781 115.700 0.125 0.000 2.972 233 S HA -0.054 4.415 4.470 -0.001 0.000 0.824 233 S C 0.935 175.608 174.600 0.121 0.000 0.724 233 S CA 0.507 58.805 58.200 0.163 0.000 1.535 233 S CB -0.889 62.393 63.200 0.138 0.000 1.078 233 S HN 1.034 nan 8.310 nan 0.000 0.653 234 A N 4.612 127.515 122.820 0.137 0.000 2.067 234 A HA 0.341 4.661 4.320 -0.001 0.000 0.219 234 A C 2.333 179.961 177.584 0.074 0.000 1.158 234 A CA 1.961 54.054 52.037 0.094 0.000 0.661 234 A CB -0.969 18.089 19.000 0.095 0.000 0.801 234 A HN 1.983 nan 8.150 nan 0.000 0.452 235 A N -0.938 121.928 122.820 0.077 0.000 1.897 235 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 235 A C 2.436 180.057 177.584 0.061 0.000 1.181 235 A CA 1.842 53.922 52.037 0.071 0.000 0.620 235 A CB -0.837 18.204 19.000 0.070 0.000 0.821 235 A HN 0.504 nan 8.150 nan 0.000 0.443 236 S N -0.067 115.670 115.700 0.061 0.000 2.338 236 S HA -0.200 4.270 4.470 -0.001 0.000 0.218 236 S C 2.038 176.664 174.600 0.044 0.000 1.032 236 S CA 1.859 60.089 58.200 0.050 0.000 0.999 236 S CB -0.352 62.880 63.200 0.053 0.000 0.905 236 S HN 0.589 nan 8.310 nan 0.000 0.439 237 K N 1.407 121.835 120.400 0.047 0.000 2.059 237 K HA -0.136 4.184 4.320 -0.001 0.000 0.212 237 K C 2.281 178.902 176.600 0.036 0.000 1.050 237 K CA 1.568 57.879 56.287 0.039 0.000 0.927 237 K CB -0.564 31.960 32.500 0.041 0.000 0.714 237 K HN 0.435 nan 8.250 nan 0.000 0.447 238 A N 0.690 123.534 122.820 0.041 0.000 2.125 238 A HA 0.055 4.375 4.320 -0.001 0.000 0.219 238 A C 1.370 178.974 177.584 0.035 0.000 1.156 238 A CA 1.122 53.183 52.037 0.039 0.000 0.671 238 A CB -0.705 18.324 19.000 0.048 0.000 0.794 238 A HN 0.517 nan 8.150 nan 0.000 0.459 239 G N -1.331 107.489 108.800 0.034 0.000 2.370 239 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.268 239 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.268 239 G C -0.309 174.606 174.900 0.025 0.000 1.122 239 G CA 0.195 45.311 45.100 0.027 0.000 0.963 239 G HN 0.464 nan 8.290 nan 0.000 0.500 240 L N -0.677 120.564 121.223 0.029 0.000 2.322 240 L HA 0.781 5.121 4.340 -0.001 0.000 0.269 240 L C 0.551 177.431 176.870 0.016 0.000 1.012 240 L CA -1.038 53.816 54.840 0.024 0.000 0.815 240 L CB 1.877 43.958 42.059 0.036 0.000 1.295 240 L HN 0.386 nan 8.230 nan 0.000 0.438 241 Q N 0.582 120.384 119.800 0.004 0.000 2.451 241 Q HA 0.635 4.974 4.340 -0.001 0.000 0.281 241 Q C -0.881 175.110 176.000 -0.014 0.000 1.099 241 Q CA -1.070 54.732 55.803 -0.002 0.000 0.806 241 Q CB 2.303 31.038 28.738 -0.005 0.000 1.419 241 Q HN 0.699 nan 8.270 nan 0.000 0.427 242 A N 0.280 123.090 122.820 -0.017 0.000 2.540 242 A HA 0.421 4.740 4.320 -0.001 0.000 0.239 242 A C 1.152 178.714 177.584 -0.036 0.000 1.061 242 A CA 1.278 53.295 52.037 -0.032 0.000 0.758 242 A CB -0.727 18.254 19.000 -0.031 0.000 0.991 242 A HN 1.058 nan 8.150 nan 0.000 0.502 243 G N 1.952 110.721 108.800 -0.050 0.000 2.308 243 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.221 243 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.221 243 G C 0.026 174.897 174.900 -0.049 0.000 1.032 243 G CA 0.236 45.307 45.100 -0.048 0.000 0.623 243 G HN 0.850 nan 8.290 nan 0.000 0.506 244 D N 0.956 121.329 120.400 -0.045 0.000 2.506 244 D HA 0.417 5.057 4.640 -0.001 0.000 0.234 244 D C 0.841 177.103 176.300 -0.063 0.000 1.143 244 D CA 0.542 54.516 54.000 -0.045 0.000 0.871 244 D CB 0.574 41.352 40.800 -0.037 0.000 1.190 244 D HN 0.713 nan 8.370 nan 0.000 0.459 245 R N 1.943 122.410 120.500 -0.056 0.000 2.480 245 R HA 0.420 4.759 4.340 -0.001 0.000 0.306 245 R C -1.107 175.156 176.300 -0.062 0.000 0.958 245 R CA -0.769 55.293 56.100 -0.062 0.000 0.861 245 R CB 0.542 30.813 30.300 -0.048 0.000 1.171 245 R HN 0.181 nan 8.270 nan 0.000 0.445 246 I N 4.724 125.239 120.570 -0.091 0.000 2.441 246 I HA 0.056 4.226 4.170 -0.001 0.000 0.287 246 I C 0.756 176.863 176.117 -0.017 0.000 1.049 246 I CA 0.137 61.397 61.300 -0.067 0.000 1.381 246 I CB 1.786 39.705 38.000 -0.135 0.000 1.409 246 I HN 0.567 nan 8.210 nan 0.000 0.523 247 V N 4.574 124.490 119.914 0.004 0.000 3.013 247 V HA 0.265 4.385 4.120 -0.001 0.000 0.238 247 V C 0.572 176.680 176.094 0.023 0.000 1.161 247 V CA 0.470 62.776 62.300 0.010 0.000 1.170 247 V CB -0.084 31.741 31.823 0.003 0.000 0.917 247 V HN 0.620 nan 8.190 nan 0.000 0.478 248 K N -0.029 120.390 120.400 0.031 0.000 2.502 248 K HA 0.699 5.018 4.320 -0.001 0.000 0.257 248 K C -1.823 174.806 176.600 0.049 0.000 0.938 248 K CA -0.467 55.840 56.287 0.034 0.000 0.819 248 K CB 3.310 35.823 32.500 0.022 0.000 1.333 248 K HN -0.058 nan 8.250 nan 0.000 0.434 249 V N 2.429 122.370 119.914 0.045 0.000 2.380 249 V HA 0.176 4.295 4.120 -0.001 0.000 0.286 249 V C -0.919 175.184 176.094 0.015 0.000 1.015 249 V CA -0.870 61.453 62.300 0.039 0.000 0.834 249 V CB 1.248 33.096 31.823 0.043 0.000 1.009 249 V HN 0.894 nan 8.190 nan 0.000 0.428 250 D N 4.063 124.469 120.400 0.012 0.000 2.705 250 D HA -0.178 4.462 4.640 -0.001 0.000 0.240 250 D C 1.425 177.728 176.300 0.005 0.000 1.137 250 D CA 1.741 55.743 54.000 0.004 0.000 0.677 250 D CB -1.207 39.590 40.800 -0.005 0.000 1.049 250 D HN 1.415 nan 8.370 nan 0.000 0.427 251 G N -0.681 108.125 108.800 0.009 0.000 2.322 251 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.264 251 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.264 251 G C 0.288 175.193 174.900 0.009 0.000 0.992 251 G CA 0.532 45.637 45.100 0.008 0.000 0.624 251 G HN 0.444 nan 8.290 nan 0.000 0.543 252 Q N 1.559 121.364 119.800 0.009 0.000 2.324 252 Q HA 0.322 4.662 4.340 -0.001 0.000 0.257 252 Q C -2.291 173.719 176.000 0.017 0.000 1.080 252 Q CA -1.339 54.469 55.803 0.009 0.000 0.907 252 Q CB 1.004 29.744 28.738 0.003 0.000 1.274 252 Q HN 0.337 nan 8.270 nan 0.000 0.434 253 P HA 0.080 nan 4.420 nan 0.000 0.271 253 P C -0.842 176.472 177.300 0.025 0.000 1.216 253 P CA -0.294 62.817 63.100 0.019 0.000 0.776 253 P CB 0.589 32.297 31.700 0.014 0.000 0.881 254 L N -0.027 121.215 121.223 0.033 0.000 2.327 254 L HA 0.847 5.186 4.340 -0.001 0.000 0.258 254 L C 0.550 177.443 176.870 0.038 0.000 1.024 254 L CA -0.401 54.463 54.840 0.040 0.000 0.825 254 L CB 0.847 42.944 42.059 0.063 0.000 1.386 254 L HN 0.392 nan 8.230 nan 0.000 0.417 255 T N -3.982 110.599 114.554 0.045 0.000 3.186 255 T HA 0.381 4.731 4.350 -0.001 0.000 0.292 255 T C 0.329 175.068 174.700 0.065 0.000 0.915 255 T CA -0.082 62.042 62.100 0.041 0.000 0.902 255 T CB 0.036 68.922 68.868 0.030 0.000 1.192 255 T HN 0.619 nan 8.240 nan 0.000 0.563 256 Q N -0.144 119.708 119.800 0.087 0.000 2.394 256 Q HA 0.367 4.707 4.340 -0.001 0.000 0.273 256 Q C -0.140 175.971 176.000 0.185 0.000 1.089 256 Q CA -1.060 54.822 55.803 0.131 0.000 0.812 256 Q CB 2.310 31.111 28.738 0.105 0.000 1.353 256 Q HN 0.354 nan 8.270 nan 0.000 0.438 257 W N 3.145 124.473 121.300 0.047 0.000 2.354 257 W HA -0.204 4.456 4.660 0.000 0.000 0.315 257 W C 1.354 177.954 176.519 0.135 0.000 1.206 257 W CA 2.039 59.424 57.345 0.067 0.000 1.290 257 W CB -0.186 29.297 29.460 0.038 0.000 1.152 257 W HN 0.584 nan 8.180 nan 0.000 0.489 258 V N 1.984 121.871 119.914 -0.045 0.000 2.324 258 V HA -0.338 3.782 4.120 -0.001 0.000 0.250 258 V C 2.181 178.179 176.094 -0.159 0.000 1.060 258 V CA 3.314 65.517 62.300 -0.161 0.000 1.042 258 V CB -1.103 30.726 31.823 0.010 0.000 0.650 258 V HN 0.274 nan 8.190 nan 0.000 0.450 259 T N 0.323 114.843 114.554 -0.057 0.000 2.649 259 T HA -0.286 4.063 4.350 -0.001 0.000 0.268 259 T C 1.506 176.149 174.700 -0.094 0.000 1.036 259 T CA 2.549 64.622 62.100 -0.045 0.000 1.157 259 T CB -0.566 68.309 68.868 0.012 0.000 0.861 259 T HN 0.727 nan 8.240 nan 0.000 0.445 260 F N 1.498 121.284 119.950 -0.274 0.000 2.146 260 F HA -0.081 4.446 4.527 -0.001 0.000 0.298 260 F C 2.197 177.737 175.800 -0.433 0.000 1.096 260 F CA 0.699 58.496 58.000 -0.337 0.000 1.275 260 F CB -0.437 38.332 39.000 -0.385 0.000 1.008 260 F HN -0.070 nan 8.300 nan 0.000 0.480 261 V N 1.179 120.743 119.914 -0.582 0.000 2.295 261 V HA -0.372 3.747 4.120 -0.001 0.000 0.246 261 V C 2.465 178.328 176.094 -0.385 0.000 1.049 261 V CA 2.239 64.205 62.300 -0.556 0.000 1.024 261 V CB -0.794 30.741 31.823 -0.480 0.000 0.648 261 V HN 0.384 nan 8.190 nan 0.000 0.447 262 M N -0.476 118.955 119.600 -0.282 0.000 2.082 262 M HA -0.223 4.256 4.480 -0.001 0.000 0.258 262 M C 2.341 178.507 176.300 -0.223 0.000 1.071 262 M CA 2.124 57.307 55.300 -0.195 0.000 1.103 262 M CB -0.860 31.659 32.600 -0.136 0.000 1.307 262 M HN 0.263 nan 8.290 nan 0.000 0.409 263 L N -0.224 120.841 121.223 -0.264 0.000 2.034 263 L HA -0.276 4.063 4.340 -0.001 0.000 0.217 263 L C 2.495 179.185 176.870 -0.300 0.000 1.077 263 L CA 1.399 56.082 54.840 -0.262 0.000 0.769 263 L CB -1.166 40.716 42.059 -0.294 0.000 0.890 263 L HN 0.165 nan 8.230 nan 0.000 0.435 264 V N -0.123 119.522 119.914 -0.448 0.000 2.214 264 V HA -0.305 3.814 4.120 -0.001 0.000 0.245 264 V C 2.533 178.501 176.094 -0.211 0.000 1.047 264 V CA 2.152 64.225 62.300 -0.377 0.000 0.998 264 V CB -0.741 30.792 31.823 -0.483 0.000 0.633 264 V HN 0.419 nan 8.190 nan 0.000 0.446 265 R N 0.275 120.664 120.500 -0.185 0.000 2.170 265 R HA -0.177 4.162 4.340 -0.001 0.000 0.242 265 R C 1.883 178.139 176.300 -0.074 0.000 1.145 265 R CA 1.494 57.538 56.100 -0.094 0.000 0.984 265 R CB -0.467 29.789 30.300 -0.073 0.000 0.869 265 R HN 0.516 nan 8.270 nan 0.000 0.455 266 D N 0.458 120.800 120.400 -0.097 0.000 2.349 266 D HA -0.029 4.610 4.640 -0.001 0.000 0.224 266 D C -0.350 175.912 176.300 -0.064 0.000 1.029 266 D CA 0.416 54.373 54.000 -0.072 0.000 0.879 266 D CB 0.165 40.919 40.800 -0.077 0.000 0.906 266 D HN 0.105 nan 8.370 nan 0.000 0.528 267 N N 1.141 119.799 118.700 -0.071 0.000 2.687 267 N HA 0.218 4.958 4.740 -0.001 0.000 0.275 267 N C -2.773 172.714 175.510 -0.039 0.000 1.789 267 N CA -1.003 52.013 53.050 -0.056 0.000 0.806 267 N CB 1.647 40.091 38.487 -0.071 0.000 1.256 267 N HN 0.037 nan 8.380 nan 0.000 0.500 268 P HA 0.153 nan 4.420 nan 0.000 0.268 268 P C 1.167 178.465 177.300 -0.004 0.000 1.205 268 P CA 0.657 63.757 63.100 -0.002 0.000 0.771 268 P CB 0.772 32.475 31.700 0.005 0.000 0.858 269 G N 2.200 111.002 108.800 0.004 0.000 2.382 269 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.259 269 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.259 269 G C 0.324 175.222 174.900 -0.004 0.000 1.009 269 G CA 0.583 45.684 45.100 0.002 0.000 0.625 269 G HN 0.554 nan 8.290 nan 0.000 0.541 270 K N 0.257 120.650 120.400 -0.012 0.000 2.136 270 K HA 0.568 4.887 4.320 -0.001 0.000 0.237 270 K C 0.231 176.821 176.600 -0.016 0.000 1.048 270 K CA 0.428 56.706 56.287 -0.016 0.000 0.880 270 K CB 0.815 33.301 32.500 -0.025 0.000 1.105 270 K HN 0.220 nan 8.250 nan 0.000 0.507 271 S N 0.243 115.933 115.700 -0.017 0.000 2.538 271 S HA 0.502 4.972 4.470 -0.001 0.000 0.288 271 S C -1.481 173.110 174.600 -0.015 0.000 1.108 271 S CA -0.876 57.317 58.200 -0.011 0.000 0.971 271 S CB 0.496 63.694 63.200 -0.004 0.000 1.041 271 S HN 0.416 nan 8.310 nan 0.000 0.483 272 L N 3.708 124.924 121.223 -0.012 0.000 2.319 272 L HA 0.664 5.004 4.340 -0.001 0.000 0.281 272 L C 0.332 177.206 176.870 0.008 0.000 1.005 272 L CA -0.796 54.037 54.840 -0.012 0.000 0.828 272 L CB 1.620 43.661 42.059 -0.030 0.000 1.227 272 L HN 0.794 nan 8.230 nan 0.000 0.415 273 A N 5.725 128.549 122.820 0.007 0.000 2.476 273 A HA 0.521 4.840 4.320 -0.001 0.000 0.275 273 A C -0.337 177.263 177.584 0.027 0.000 1.133 273 A CA 0.158 52.204 52.037 0.015 0.000 0.797 273 A CB -0.255 18.750 19.000 0.009 0.000 1.081 273 A HN 0.662 nan 8.150 nan 0.000 0.510 274 L N 2.477 123.722 121.223 0.035 0.000 2.342 274 L HA 0.567 4.907 4.340 -0.001 0.000 0.271 274 L C -0.072 176.820 176.870 0.037 0.000 1.008 274 L CA -0.369 54.501 54.840 0.051 0.000 0.818 274 L CB 2.221 44.324 42.059 0.073 0.000 1.296 274 L HN 0.741 nan 8.230 nan 0.000 0.427 275 E N 3.507 123.728 120.200 0.036 0.000 2.260 275 E HA 0.524 4.874 4.350 -0.001 0.000 0.266 275 E C -1.187 175.422 176.600 0.016 0.000 0.887 275 E CA -0.383 56.030 56.400 0.022 0.000 0.777 275 E CB 2.870 32.580 29.700 0.017 0.000 1.205 275 E HN 0.493 nan 8.360 nan 0.000 0.414 276 I N -0.910 119.664 120.570 0.008 0.000 3.294 276 I HA 0.617 4.786 4.170 -0.001 0.000 0.311 276 I C -1.054 175.058 176.117 -0.008 0.000 1.111 276 I CA -0.801 60.496 61.300 -0.004 0.000 0.976 276 I CB 2.399 40.394 38.000 -0.008 0.000 1.260 276 I HN 0.404 nan 8.210 nan 0.000 0.474 277 E N 2.914 123.104 120.200 -0.016 0.000 2.216 277 E HA 0.377 4.726 4.350 -0.001 0.000 0.260 277 E C -1.438 175.151 176.600 -0.020 0.000 0.880 277 E CA -0.828 55.562 56.400 -0.016 0.000 0.765 277 E CB 1.525 31.214 29.700 -0.018 0.000 1.174 277 E HN 0.680 nan 8.360 nan 0.000 0.417 278 R N 4.379 124.870 120.500 -0.015 0.000 2.358 278 R HA 0.119 4.458 4.340 -0.001 0.000 0.309 278 R C -0.684 175.607 176.300 -0.014 0.000 1.026 278 R CA -0.143 55.948 56.100 -0.016 0.000 0.909 278 R CB 0.540 30.834 30.300 -0.011 0.000 1.153 278 R HN 0.563 nan 8.270 nan 0.000 0.515 279 Q N 2.346 122.137 119.800 -0.016 0.000 2.478 279 Q HA -0.219 4.121 4.340 -0.001 0.000 0.286 279 Q C 0.682 176.674 176.000 -0.013 0.000 1.299 279 Q CA 1.244 57.038 55.803 -0.014 0.000 0.826 279 Q CB -1.855 26.876 28.738 -0.012 0.000 1.199 279 Q HN 1.205 nan 8.270 nan 0.000 0.451 280 G N -1.057 107.734 108.800 -0.014 0.000 2.435 280 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.245 280 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.245 280 G C 0.317 175.211 174.900 -0.010 0.000 1.073 280 G CA 0.466 45.559 45.100 -0.013 0.000 0.638 280 G HN 0.542 nan 8.290 nan 0.000 0.521 281 S N 3.704 119.399 115.700 -0.009 0.000 2.481 281 S HA 0.452 4.922 4.470 -0.001 0.000 0.282 281 S C -1.584 173.012 174.600 -0.006 0.000 1.243 281 S CA -0.381 57.816 58.200 -0.006 0.000 1.078 281 S CB 1.270 64.467 63.200 -0.005 0.000 0.916 281 S HN 0.409 nan 8.310 nan 0.000 0.495 282 P HA 0.381 nan 4.420 nan 0.000 0.271 282 P C -0.504 176.796 177.300 -0.000 0.000 1.244 282 P CA -0.423 62.675 63.100 -0.002 0.000 0.793 282 P CB 0.522 32.221 31.700 -0.001 0.000 0.984 283 L N -0.922 120.302 121.223 0.002 0.000 2.789 283 L HA 0.276 4.616 4.340 -0.001 0.000 0.258 283 L C -1.310 175.565 176.870 0.008 0.000 0.966 283 L CA -0.355 54.488 54.840 0.005 0.000 0.916 283 L CB 1.853 43.914 42.059 0.004 0.000 1.475 283 L HN 0.212 nan 8.230 nan 0.000 0.418 284 S N 3.101 118.807 115.700 0.010 0.000 2.478 284 S HA 0.814 5.284 4.470 -0.001 0.000 0.312 284 S C -0.856 173.754 174.600 0.017 0.000 1.094 284 S CA -0.434 57.774 58.200 0.014 0.000 1.081 284 S CB 1.404 64.611 63.200 0.012 0.000 1.007 284 S HN 0.357 nan 8.310 nan 0.000 0.475 285 L N 1.644 122.881 121.223 0.023 0.000 2.303 285 L HA 0.694 5.033 4.340 -0.001 0.000 0.256 285 L C -0.444 176.444 176.870 0.030 0.000 1.034 285 L CA -0.778 54.077 54.840 0.026 0.000 0.832 285 L CB 2.536 44.614 42.059 0.032 0.000 1.403 285 L HN 0.436 nan 8.230 nan 0.000 0.419 286 T N 1.967 116.538 114.554 0.029 0.000 2.841 286 T HA 0.567 4.916 4.350 -0.001 0.000 0.285 286 T C -1.214 173.504 174.700 0.031 0.000 0.991 286 T CA -0.325 61.791 62.100 0.026 0.000 0.966 286 T CB 1.691 70.570 68.868 0.019 0.000 0.962 286 T HN 0.157 nan 8.240 nan 0.000 0.438 287 L N 4.186 125.428 121.223 0.031 0.000 2.329 287 L HA 0.725 5.064 4.340 -0.001 0.000 0.279 287 L C -1.264 175.614 176.870 0.013 0.000 1.014 287 L CA -0.874 53.984 54.840 0.031 0.000 0.814 287 L CB 1.177 43.264 42.059 0.046 0.000 1.257 287 L HN 0.643 nan 8.230 nan 0.000 0.424 288 I N 6.313 126.894 120.570 0.019 0.000 2.466 288 I HA 0.349 4.519 4.170 -0.001 0.000 0.279 288 I C -2.228 173.903 176.117 0.024 0.000 1.033 288 I CA -1.563 59.745 61.300 0.014 0.000 1.123 288 I CB 1.488 39.498 38.000 0.018 0.000 1.237 288 I HN 0.489 nan 8.210 nan 0.000 0.460 289 P HA 0.121 nan 4.420 nan 0.000 0.267 289 P C -0.116 177.227 177.300 0.070 0.000 1.205 289 P CA -0.142 62.980 63.100 0.037 0.000 0.765 289 P CB 0.550 32.247 31.700 -0.005 0.000 0.828 290 E N 0.562 120.840 120.200 0.130 0.000 2.470 290 E HA 0.089 4.439 4.350 -0.001 0.000 0.258 290 E C 0.075 176.725 176.600 0.083 0.000 1.295 290 E CA 0.308 56.771 56.400 0.106 0.000 1.032 290 E CB 0.220 29.996 29.700 0.126 0.000 0.980 290 E HN 0.244 nan 8.360 nan 0.000 0.500 291 S N 0.502 116.221 115.700 0.033 0.000 2.601 291 S HA 0.186 4.656 4.470 -0.001 0.000 0.312 291 S C -0.760 173.833 174.600 -0.012 0.000 1.107 291 S CA -0.661 57.550 58.200 0.017 0.000 1.129 291 S CB 0.238 63.440 63.200 0.004 0.000 0.982 291 S HN 0.342 nan 8.310 nan 0.000 0.469 292 K N 4.624 125.026 120.400 0.002 0.000 2.123 292 K HA 0.480 4.800 4.320 -0.001 0.000 0.259 292 K C -1.941 174.651 176.600 -0.014 0.000 0.960 292 K CA -2.312 53.951 56.287 -0.040 0.000 0.872 292 K CB 0.993 33.475 32.500 -0.031 0.000 1.079 292 K HN 0.262 nan 8.250 nan 0.000 0.440 293 P HA -0.203 nan 4.420 nan 0.000 0.203 293 P C 0.576 177.877 177.300 0.001 0.000 0.967 293 P CA 2.204 65.295 63.100 -0.015 0.000 0.946 293 P CB -0.016 31.671 31.700 -0.021 0.000 0.690 294 G N -1.849 106.954 108.800 0.006 0.000 2.451 294 G HA2 -0.404 3.555 3.960 -0.001 0.000 0.253 294 G HA3 -0.404 3.555 3.960 -0.001 0.000 0.253 294 G C 0.870 175.774 174.900 0.007 0.000 1.033 294 G CA 1.004 46.112 45.100 0.014 0.000 0.633 294 G HN 0.428 nan 8.290 nan 0.000 0.537 295 N N -0.226 118.475 118.700 0.002 0.000 2.650 295 N HA -0.164 4.575 4.740 -0.001 0.000 0.249 295 N C 0.899 176.409 175.510 0.000 0.000 1.155 295 N CA 2.549 55.599 53.050 -0.001 0.000 0.747 295 N CB -1.308 37.178 38.487 -0.002 0.000 1.132 295 N HN 1.845 nan 8.380 nan 0.000 0.564 296 G N -0.545 108.256 108.800 0.002 0.000 4.849 296 G HA2 0.446 4.405 3.960 -0.001 0.000 0.247 296 G HA3 0.446 4.405 3.960 -0.001 0.000 0.247 296 G C -0.578 174.321 174.900 -0.001 0.000 1.128 296 G CA -0.458 44.643 45.100 0.001 0.000 0.864 296 G HN 0.171 nan 8.290 nan 0.000 0.567 297 K N 0.851 121.249 120.400 -0.002 0.000 2.764 297 K HA 0.609 4.928 4.320 -0.001 0.000 0.239 297 K C -0.273 176.326 176.600 -0.003 0.000 1.048 297 K CA -0.320 55.965 56.287 -0.002 0.000 1.057 297 K CB 2.209 34.707 32.500 -0.004 0.000 1.251 297 K HN 1.001 nan 8.250 nan 0.000 0.524 298 A N 2.701 125.521 122.820 -0.001 0.000 2.428 298 A HA -0.068 4.252 4.320 -0.001 0.000 0.683 298 A C -0.407 177.180 177.584 0.004 0.000 0.154 298 A CA -0.280 51.758 52.037 0.000 0.000 0.065 298 A CB -1.630 17.368 19.000 -0.003 0.000 3.954 298 A HN 0.798 nan 8.150 nan 0.000 0.545 299 I N 0.377 120.956 120.570 0.016 0.000 2.740 299 I HA 0.937 5.107 4.170 -0.001 0.000 0.303 299 I C 0.641 176.787 176.117 0.048 0.000 1.044 299 I CA -0.613 60.702 61.300 0.024 0.000 1.064 299 I CB 2.306 40.326 38.000 0.034 0.000 1.249 299 I HN 1.121 nan 8.210 nan 0.000 0.433 300 G N 2.931 111.748 108.800 0.029 0.000 2.467 300 G HA2 0.478 4.437 3.960 -0.001 0.000 0.257 300 G HA3 0.478 4.437 3.960 -0.001 0.000 0.257 300 G C -1.537 173.432 174.900 0.115 0.000 1.227 300 G CA -0.246 44.878 45.100 0.041 0.000 0.835 300 G HN 0.668 nan 8.290 nan 0.000 0.556 301 F N 1.632 121.560 119.950 -0.036 0.000 2.628 301 F HA 0.423 4.949 4.527 -0.001 0.000 0.309 301 F C 0.307 176.109 175.800 0.003 0.000 1.108 301 F CA -0.781 57.212 58.000 -0.012 0.000 0.971 301 F CB 2.093 41.093 39.000 0.000 0.000 1.279 301 F HN 0.508 nan 8.300 nan 0.000 0.441 302 V N 1.343 120.978 119.914 -0.465 0.000 3.332 302 V HA 0.590 4.709 4.120 -0.001 0.000 0.263 302 V C 0.544 176.556 176.094 -0.136 0.000 1.562 302 V CA 0.409 62.629 62.300 -0.134 0.000 1.040 302 V CB 0.366 32.149 31.823 -0.067 0.000 0.857 302 V HN 1.862 nan 8.190 nan 0.000 0.428 303 G N 1.464 109.956 108.800 -0.513 0.000 2.467 303 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.242 303 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.242 303 G C -0.519 174.355 174.900 -0.044 0.000 1.127 303 G CA 0.170 45.201 45.100 -0.115 0.000 0.924 303 G HN 0.653 nan 8.290 nan 0.000 0.499 304 I N 0.074 120.596 120.570 -0.079 0.000 2.509 304 I HA 0.388 4.557 4.170 -0.001 0.000 0.293 304 I C 0.164 176.319 176.117 0.064 0.000 1.020 304 I CA -0.879 60.452 61.300 0.052 0.000 1.088 304 I CB 1.880 39.992 38.000 0.187 0.000 1.267 304 I HN 0.165 nan 8.210 nan 0.000 0.430 305 E N 6.820 127.045 120.200 0.043 0.000 2.174 305 E HA 0.355 4.704 4.350 -0.001 0.000 0.282 305 E C -2.433 174.140 176.600 -0.044 0.000 0.992 305 E CA -1.752 54.662 56.400 0.023 0.000 0.803 305 E CB 1.055 30.758 29.700 0.005 0.000 1.090 305 E HN 0.249 nan 8.360 nan 0.000 0.396 306 P HA 0.095 nan 4.420 nan 0.000 0.282 306 P C -0.874 176.259 177.300 -0.278 0.000 1.249 306 P CA -0.636 62.293 63.100 -0.285 0.000 0.806 306 P CB 0.644 32.295 31.700 -0.081 0.000 0.984 307 K N 0.571 120.724 120.400 -0.411 0.000 2.591 307 K HA 0.076 4.395 4.320 -0.001 0.000 0.280 307 K C 0.094 176.594 176.600 -0.166 0.000 0.964 307 K CA -0.112 56.019 56.287 -0.261 0.000 1.014 307 K CB -0.103 32.231 32.500 -0.276 0.000 0.877 307 K HN 0.164 nan 8.250 nan 0.000 0.502 308 V N 3.868 123.718 119.914 -0.106 0.000 2.924 308 V HA 0.171 4.290 4.120 -0.001 0.000 0.305 308 V C 0.584 176.644 176.094 -0.057 0.000 1.073 308 V CA 0.266 62.527 62.300 -0.065 0.000 1.098 308 V CB 0.590 32.386 31.823 -0.045 0.000 1.000 308 V HN 0.548 nan 8.190 nan 0.000 0.484 309 I N 0.000 120.549 120.570 -0.035 0.000 2.984 309 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 309 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 309 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494