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 2xb1_1_A DATA FIRST_RESID 235 DATA SEQUENCE VYVFTTHLAN TAAEAVLQGR ADSILAYHQQ NVXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XLVYPCGACR DATA SEQUENCE SEVNDDQDAI LCEASCQKWF HRECTGMTES AYGLLTTEAS AVWACDLCLK DATA SEQUENCE TKEGS 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 235 V HA 0.000 nan 4.120 nan 0.000 0.244 235 V C 0.000 175.956 176.094 -0.231 0.000 1.182 235 V CA 0.000 62.237 62.300 -0.104 0.000 1.235 235 V CB 0.000 31.828 31.823 0.008 0.000 1.184 236 Y N 1.568 121.814 120.300 -0.090 0.000 2.330 236 Y HA 0.756 5.305 4.550 -0.001 0.000 0.336 236 Y C 0.439 176.276 175.900 -0.105 0.000 1.036 236 Y CA -0.732 57.192 58.100 -0.294 0.000 1.125 236 Y CB 1.997 40.164 38.460 -0.488 0.000 1.194 236 Y HN 0.625 nan 8.280 nan 0.000 0.469 237 V N 5.077 125.015 119.914 0.040 0.000 2.394 237 V HA 0.329 4.448 4.120 -0.002 0.000 0.282 237 V C -0.609 175.569 176.094 0.141 0.000 1.031 237 V CA -0.886 61.502 62.300 0.147 0.000 0.881 237 V CB 0.532 32.396 31.823 0.068 0.000 0.982 237 V HN 0.519 nan 8.190 nan 0.000 0.451 238 F N 2.414 122.486 119.950 0.204 0.000 2.482 238 F HA 0.527 5.053 4.527 -0.001 0.000 0.331 238 F C 0.935 176.822 175.800 0.146 0.000 1.115 238 F CA -0.615 57.525 58.000 0.234 0.000 0.955 238 F CB 2.161 41.320 39.000 0.265 0.000 1.136 238 F HN 0.596 nan 8.300 nan 0.000 0.452 239 T N -1.631 113.074 114.554 0.251 0.000 2.788 239 T HA 0.125 4.474 4.350 -0.002 0.000 0.287 239 T C 1.194 176.132 174.700 0.398 0.000 1.007 239 T CA -0.451 61.750 62.100 0.168 0.000 1.005 239 T CB 1.048 69.987 68.868 0.118 0.000 1.012 239 T HN 0.607 nan 8.240 nan 0.000 0.530 240 T N -0.010 114.817 114.554 0.454 0.000 2.720 240 T HA -0.201 4.148 4.350 -0.002 0.000 0.268 240 T C 1.657 176.516 174.700 0.264 0.000 1.037 240 T CA 1.732 64.087 62.100 0.425 0.000 1.144 240 T CB -0.667 68.428 68.868 0.379 0.000 0.864 240 T HN 0.807 nan 8.240 nan 0.000 0.444 241 H N 0.460 119.629 119.070 0.166 0.000 2.353 241 H HA -0.008 4.548 4.556 -0.001 0.000 0.300 241 H C 2.357 177.765 175.328 0.134 0.000 1.090 241 H CA 1.287 57.405 56.048 0.117 0.000 1.327 241 H CB -0.356 29.455 29.762 0.082 0.000 1.383 241 H HN 0.236 nan 8.280 nan 0.000 0.508 242 L N 1.163 122.513 121.223 0.213 0.000 2.046 242 L HA -0.059 4.280 4.340 -0.002 0.000 0.208 242 L C 2.795 179.837 176.870 0.286 0.000 1.077 242 L CA 1.920 56.893 54.840 0.222 0.000 0.747 242 L CB -1.070 41.137 42.059 0.246 0.000 0.896 242 L HN 0.311 nan 8.230 nan 0.000 0.432 243 A N -0.320 122.725 122.820 0.375 0.000 1.883 243 A HA -0.257 4.062 4.320 -0.002 0.000 0.217 243 A C 2.092 179.663 177.584 -0.023 0.000 1.186 243 A CA 2.037 54.171 52.037 0.162 0.000 0.624 243 A CB -0.853 18.202 19.000 0.092 0.000 0.822 243 A HN 0.599 nan 8.150 nan 0.000 0.444 244 N N -0.166 118.509 118.700 -0.042 0.000 2.069 244 N HA -0.113 4.626 4.740 -0.002 0.000 0.191 244 N C 1.776 177.168 175.510 -0.197 0.000 1.031 244 N CA 2.095 55.076 53.050 -0.115 0.000 0.852 244 N CB -1.029 37.396 38.487 -0.102 0.000 1.018 244 N HN 0.537 nan 8.380 nan 0.000 0.423 245 T N 0.885 115.264 114.554 -0.291 0.000 2.777 245 T HA -0.005 4.344 4.350 -0.002 0.000 0.266 245 T C 1.999 176.366 174.700 -0.556 0.000 1.040 245 T CA 1.307 63.195 62.100 -0.353 0.000 1.141 245 T CB -0.372 68.296 68.868 -0.333 0.000 0.868 245 T HN 0.334 nan 8.240 nan 0.000 0.444 246 A N 1.576 124.043 122.820 -0.587 0.000 1.902 246 A HA 0.193 4.511 4.320 -0.002 0.000 0.217 246 A C 2.665 180.010 177.584 -0.398 0.000 1.181 246 A CA 1.746 53.307 52.037 -0.794 0.000 0.623 246 A CB -1.123 17.788 19.000 -0.148 0.000 0.818 246 A HN 0.503 nan 8.150 nan 0.000 0.443 247 A N -0.426 122.248 122.820 -0.244 0.000 1.933 247 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 247 A C 1.932 179.427 177.584 -0.148 0.000 1.175 247 A CA 1.699 53.637 52.037 -0.165 0.000 0.628 247 A CB -0.393 18.529 19.000 -0.130 0.000 0.814 247 A HN 0.456 nan 8.150 nan 0.000 0.444 248 E N 0.026 120.124 120.200 -0.169 0.000 2.072 248 E HA -0.115 4.234 4.350 -0.002 0.000 0.191 248 E C 2.356 178.893 176.600 -0.105 0.000 0.985 248 E CA 1.204 57.533 56.400 -0.119 0.000 0.801 248 E CB -0.662 28.974 29.700 -0.106 0.000 0.750 248 E HN 0.574 nan 8.360 nan 0.000 0.452 249 A N 1.127 123.851 122.820 -0.160 0.000 1.902 249 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 249 A C 2.636 180.201 177.584 -0.032 0.000 1.181 249 A CA 1.575 53.566 52.037 -0.075 0.000 0.623 249 A CB -0.737 18.206 19.000 -0.094 0.000 0.818 249 A HN 0.136 nan 8.150 nan 0.000 0.443 250 V N -0.257 119.620 119.914 -0.063 0.000 2.287 250 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 250 V C 2.494 178.572 176.094 -0.028 0.000 1.053 250 V CA 1.918 64.199 62.300 -0.032 0.000 1.027 250 V CB -0.804 30.991 31.823 -0.047 0.000 0.646 250 V HN 0.474 nan 8.190 nan 0.000 0.447 251 L N -0.267 120.932 121.223 -0.041 0.000 2.083 251 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 251 L C 2.410 179.269 176.870 -0.019 0.000 1.083 251 L CA 1.720 56.542 54.840 -0.030 0.000 0.752 251 L CB -1.052 40.986 42.059 -0.036 0.000 0.899 251 L HN 0.422 nan 8.230 nan 0.000 0.433 252 Q N -0.752 119.039 119.800 -0.016 0.000 2.482 252 Q HA 0.134 4.473 4.340 -0.002 0.000 0.209 252 Q C 1.268 177.271 176.000 0.005 0.000 0.961 252 Q CA 0.541 56.341 55.803 -0.004 0.000 0.945 252 Q CB -0.027 28.711 28.738 -0.001 0.000 1.012 252 Q HN 0.591 nan 8.270 nan 0.000 0.515 253 G N 1.483 110.286 108.800 0.005 0.000 2.160 253 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.251 253 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.251 253 G C 0.722 175.637 174.900 0.025 0.000 1.008 253 G CA 0.469 45.576 45.100 0.012 0.000 0.724 253 G HN 0.352 nan 8.290 nan 0.000 0.514 254 R N -0.307 120.214 120.500 0.035 0.000 2.280 254 R HA 0.496 4.835 4.340 -0.002 0.000 0.195 254 R C 1.111 177.465 176.300 0.090 0.000 0.935 254 R CA 1.025 57.161 56.100 0.059 0.000 1.033 254 R CB 0.415 30.758 30.300 0.071 0.000 0.964 254 R HN 0.695 nan 8.270 nan 0.000 0.489 255 A N 0.067 122.941 122.820 0.090 0.000 2.475 255 A HA 0.309 4.628 4.320 -0.002 0.000 0.301 255 A C -0.697 176.927 177.584 0.067 0.000 1.059 255 A CA -0.768 51.340 52.037 0.118 0.000 0.710 255 A CB 1.583 20.716 19.000 0.222 0.000 1.288 255 A HN -0.102 nan 8.150 nan 0.000 0.408 256 D N 0.575 121.009 120.400 0.056 0.000 2.234 256 D HA 0.083 4.722 4.640 -0.002 0.000 0.205 256 D C 0.834 177.147 176.300 0.022 0.000 0.962 256 D CA 2.098 56.116 54.000 0.031 0.000 0.855 256 D CB 0.242 41.056 40.800 0.024 0.000 0.951 256 D HN 0.759 nan 8.370 nan 0.000 0.500 257 S N -1.433 114.289 115.700 0.037 0.000 2.615 257 S HA 0.231 4.700 4.470 -0.002 0.000 0.268 257 S C 0.830 175.464 174.600 0.057 0.000 1.146 257 S CA -0.775 57.434 58.200 0.016 0.000 0.818 257 S CB 0.382 63.578 63.200 -0.007 0.000 1.111 257 S HN 0.030 nan 8.310 nan 0.000 0.465 258 I N -0.500 120.085 120.570 0.024 0.000 2.394 258 I HA 0.022 4.191 4.170 -0.002 0.000 0.251 258 I C 1.836 178.116 176.117 0.271 0.000 1.136 258 I CA 0.859 62.231 61.300 0.120 0.000 1.425 258 I CB -0.557 37.401 38.000 -0.070 0.000 1.079 258 I HN 0.600 nan 8.210 nan 0.000 0.425 259 L N 1.525 122.780 121.223 0.054 0.000 2.093 259 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 259 L C 3.104 179.938 176.870 -0.061 0.000 1.085 259 L CA 1.281 56.015 54.840 -0.177 0.000 0.755 259 L CB -0.784 41.008 42.059 -0.444 0.000 0.904 259 L HN 0.369 nan 8.230 nan 0.000 0.435 260 A N -0.641 122.195 122.820 0.027 0.000 1.898 260 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 260 A C 2.187 179.836 177.584 0.107 0.000 1.181 260 A CA 1.355 53.425 52.037 0.055 0.000 0.620 260 A CB -0.822 18.210 19.000 0.053 0.000 0.819 260 A HN 0.444 nan 8.150 nan 0.000 0.442 261 Y N -0.436 119.901 120.300 0.061 0.000 2.145 261 Y HA -0.268 4.281 4.550 -0.002 0.000 0.286 261 Y C 2.553 178.502 175.900 0.082 0.000 1.145 261 Y CA 2.315 60.460 58.100 0.074 0.000 1.148 261 Y CB -0.401 38.116 38.460 0.095 0.000 0.981 261 Y HN 0.551 nan 8.280 nan 0.000 0.507 262 H N 0.205 119.370 119.070 0.158 0.000 2.290 262 H HA -0.238 4.317 4.556 -0.002 0.000 0.298 262 H C 2.187 177.494 175.328 -0.034 0.000 1.087 262 H CA 2.253 58.295 56.048 -0.010 0.000 1.291 262 H CB -0.312 29.369 29.762 -0.135 0.000 1.369 262 H HN 0.487 nan 8.280 nan 0.000 0.492 263 Q N 0.721 120.650 119.800 0.215 0.000 2.077 263 Q HA -0.208 4.131 4.340 -0.002 0.000 0.206 263 Q C 2.592 178.601 176.000 0.015 0.000 0.989 263 Q CA 2.462 58.358 55.803 0.156 0.000 0.853 263 Q CB -0.336 28.487 28.738 0.142 0.000 0.907 263 Q HN 0.594 nan 8.270 nan 0.000 0.418 264 Q N -0.947 118.817 119.800 -0.060 0.000 2.079 264 Q HA -0.133 4.206 4.340 -0.002 0.000 0.200 264 Q C 1.244 177.131 176.000 -0.188 0.000 0.974 264 Q CA 1.631 57.359 55.803 -0.125 0.000 0.840 264 Q CB 0.069 28.709 28.738 -0.165 0.000 0.898 264 Q HN 0.497 nan 8.270 nan 0.000 0.430 265 N N -1.112 117.410 118.700 -0.296 0.000 2.368 265 N HA 0.072 4.811 4.740 -0.002 0.000 0.178 265 N C 0.032 175.403 175.510 -0.231 0.000 1.076 265 N CA 0.616 53.473 53.050 -0.321 0.000 0.889 265 N CB 1.187 39.327 38.487 -0.578 0.000 1.040 265 N HN -0.005 nan 8.380 nan 0.000 0.463 327 V N 0.395 119.990 119.914 -0.532 0.000 2.823 327 V HA 0.518 4.637 4.120 -0.002 0.000 0.312 327 V C -1.633 174.030 176.094 -0.718 0.000 1.072 327 V CA -0.523 61.514 62.300 -0.439 0.000 0.937 327 V CB 2.095 33.801 31.823 -0.195 0.000 1.013 327 V HN 0.506 nan 8.190 nan 0.000 0.430 328 Y N 3.886 124.173 120.300 -0.023 0.000 2.646 328 Y HA 0.445 4.994 4.550 -0.001 0.000 0.334 328 Y C -2.535 173.351 175.900 -0.023 0.000 1.004 328 Y CA -2.818 55.285 58.100 0.005 0.000 1.301 328 Y CB 1.317 39.758 38.460 -0.031 0.000 1.093 328 Y HN 0.445 nan 8.280 nan 0.000 0.530 329 P HA 0.017 nan 4.420 nan 0.000 0.271 329 P C 0.070 177.338 177.300 -0.053 0.000 1.216 329 P CA -0.300 62.801 63.100 0.002 0.000 0.771 329 P CB 0.648 32.340 31.700 -0.013 0.000 0.864 330 C N 3.702 122.928 119.300 -0.125 0.000 2.596 330 C HA 0.164 4.623 4.460 -0.002 0.000 0.414 330 C C 2.279 177.056 174.990 -0.356 0.000 1.396 330 C CA 0.932 59.788 59.018 -0.270 0.000 1.698 330 C CB -1.376 26.250 27.740 -0.189 0.000 2.572 330 C HN 0.878 nan 8.230 nan 0.000 0.604 331 G N 3.605 111.877 108.800 -0.881 0.000 2.509 331 G HA2 0.119 4.078 3.960 -0.002 0.000 0.218 331 G HA3 0.119 4.078 3.960 -0.002 0.000 0.218 331 G C 1.273 175.938 174.900 -0.391 0.000 1.124 331 G CA 0.980 45.479 45.100 -1.001 0.000 0.776 331 G HN 1.108 nan 8.290 nan 0.000 0.547 332 A N -0.209 122.518 122.820 -0.154 0.000 1.969 332 A HA 0.146 4.465 4.320 -0.002 0.000 0.205 332 A C 2.352 180.002 177.584 0.109 0.000 1.364 332 A CA 1.384 53.526 52.037 0.175 0.000 0.756 332 A CB -0.561 18.670 19.000 0.385 0.000 0.988 332 A HN 0.779 nan 8.150 nan 0.000 0.490 333 C N -2.140 117.228 119.300 0.113 0.000 2.780 333 C HA 0.537 4.996 4.460 -0.002 0.000 0.267 333 C C 1.485 176.520 174.990 0.074 0.000 1.266 333 C CA 0.381 59.463 59.018 0.106 0.000 1.709 333 C CB -0.887 26.936 27.740 0.138 0.000 1.975 333 C HN 0.628 nan 8.230 nan 0.000 0.582 334 R N 0.752 121.278 120.500 0.043 0.000 3.922 334 R HA -0.166 4.173 4.340 -0.002 0.000 0.447 334 R C 0.417 176.743 176.300 0.044 0.000 1.035 334 R CA 1.033 57.145 56.100 0.020 0.000 1.289 334 R CB -2.632 27.678 30.300 0.017 0.000 1.906 334 R HN 0.811 nan 8.270 nan 0.000 0.540 335 S N 0.729 116.491 115.700 0.103 0.000 2.652 335 S HA 0.355 4.824 4.470 -0.002 0.000 0.270 335 S C 0.177 174.857 174.600 0.132 0.000 1.243 335 S CA -0.993 57.273 58.200 0.111 0.000 0.999 335 S CB 1.524 64.788 63.200 0.108 0.000 0.973 335 S HN 0.182 nan 8.310 nan 0.000 0.544 336 E N 0.364 120.620 120.200 0.094 0.000 2.452 336 E HA 0.173 4.522 4.350 -0.002 0.000 0.261 336 E C -0.900 175.769 176.600 0.116 0.000 0.987 336 E CA -0.061 56.381 56.400 0.070 0.000 0.926 336 E CB 0.398 30.124 29.700 0.043 0.000 0.934 336 E HN 0.397 nan 8.360 nan 0.000 0.452 337 V N 5.040 124.952 119.914 -0.002 0.000 2.364 337 V HA 0.112 4.231 4.120 -0.002 0.000 0.272 337 V C 0.087 176.141 176.094 -0.068 0.000 1.036 337 V CA -0.677 61.569 62.300 -0.090 0.000 0.880 337 V CB 0.681 32.358 31.823 -0.243 0.000 0.991 337 V HN 0.588 nan 8.190 nan 0.000 0.460 338 N N 3.021 121.710 118.700 -0.017 0.000 2.482 338 N HA 0.299 5.038 4.740 -0.002 0.000 0.279 338 N C 0.737 176.180 175.510 -0.112 0.000 1.182 338 N CA -0.715 52.305 53.050 -0.050 0.000 0.969 338 N CB 1.201 39.683 38.487 -0.007 0.000 1.201 338 N HN 0.470 nan 8.380 nan 0.000 0.523 339 D N 0.018 120.348 120.400 -0.117 0.000 2.218 339 D HA -0.141 4.498 4.640 -0.002 0.000 0.204 339 D C 0.729 176.983 176.300 -0.077 0.000 0.976 339 D CA 1.069 54.991 54.000 -0.131 0.000 0.853 339 D CB -0.014 40.722 40.800 -0.106 0.000 0.939 339 D HN 0.616 nan 8.370 nan 0.000 0.481 340 D N -0.215 120.155 120.400 -0.049 0.000 2.363 340 D HA -0.092 4.547 4.640 -0.002 0.000 0.226 340 D C 0.195 176.479 176.300 -0.025 0.000 1.020 340 D CA 0.210 54.191 54.000 -0.031 0.000 0.892 340 D CB -0.328 40.457 40.800 -0.024 0.000 0.900 340 D HN 0.177 nan 8.370 nan 0.000 0.531 341 Q N 0.615 120.401 119.800 -0.023 0.000 2.256 341 Q HA 0.243 4.582 4.340 -0.002 0.000 0.257 341 Q C -0.871 175.113 176.000 -0.027 0.000 0.936 341 Q CA -0.928 54.871 55.803 -0.007 0.000 0.903 341 Q CB 1.454 30.240 28.738 0.079 0.000 1.263 341 Q HN 0.033 nan 8.270 nan 0.000 0.440 342 D N 1.768 122.105 120.400 -0.105 0.000 2.487 342 D HA 0.273 4.912 4.640 -0.002 0.000 0.243 342 D C -0.751 175.444 176.300 -0.175 0.000 1.154 342 D CA 0.662 54.481 54.000 -0.301 0.000 0.876 342 D CB 0.697 41.051 40.800 -0.742 0.000 1.161 342 D HN 0.579 nan 8.370 nan 0.000 0.478 343 A N 2.290 125.148 122.820 0.062 0.000 2.604 343 A HA 0.623 4.942 4.320 -0.002 0.000 0.295 343 A C -0.968 176.937 177.584 0.535 0.000 1.067 343 A CA -0.861 51.324 52.037 0.247 0.000 0.683 343 A CB 1.348 20.476 19.000 0.213 0.000 1.281 343 A HN 0.436 nan 8.150 nan 0.000 0.407 344 I N -0.396 120.386 120.570 0.353 0.000 2.785 344 I HA 0.849 5.018 4.170 -0.002 0.000 0.302 344 I C -1.369 174.748 176.117 0.001 0.000 1.069 344 I CA -1.075 60.289 61.300 0.108 0.000 1.045 344 I CB 1.602 39.355 38.000 -0.411 0.000 1.236 344 I HN 0.669 nan 8.210 nan 0.000 0.429 345 L N 4.665 125.700 121.223 -0.313 0.000 2.322 345 L HA 0.476 4.815 4.340 -0.002 0.000 0.281 345 L C -0.349 176.559 176.870 0.064 0.000 1.014 345 L CA -0.129 54.362 54.840 -0.583 0.000 0.815 345 L CB 1.350 42.579 42.059 -1.383 0.000 1.247 345 L HN 0.882 nan 8.230 nan 0.000 0.421 346 C N 5.757 125.182 119.300 0.207 0.000 2.645 346 C HA 0.207 4.666 4.460 -0.002 0.000 0.451 346 C C 1.546 176.515 174.990 -0.035 0.000 1.018 346 C CA 0.080 59.139 59.018 0.067 0.000 1.180 346 C CB -1.778 25.950 27.740 -0.020 0.000 1.563 346 C HN 1.010 nan 8.230 nan 0.000 0.551 347 E N 2.415 122.586 120.200 -0.049 0.000 2.371 347 E HA 0.041 4.390 4.350 -0.002 0.000 0.194 347 E C 1.553 178.130 176.600 -0.039 0.000 1.012 347 E CA 0.888 57.244 56.400 -0.073 0.000 0.860 347 E CB 0.067 29.717 29.700 -0.084 0.000 0.811 347 E HN 0.682 nan 8.360 nan 0.000 0.502 348 A N 0.448 123.246 122.820 -0.036 0.000 2.308 348 A HA 0.272 4.591 4.320 -0.002 0.000 0.217 348 A C 1.525 179.086 177.584 -0.038 0.000 1.216 348 A CA 0.341 52.359 52.037 -0.031 0.000 0.864 348 A CB 0.302 19.285 19.000 -0.027 0.000 0.902 348 A HN 0.199 nan 8.150 nan 0.000 0.499 349 S N -1.979 113.695 115.700 -0.043 0.000 4.167 349 S HA -0.018 4.451 4.470 -0.002 0.000 0.168 349 S C 1.639 176.230 174.600 -0.014 0.000 1.032 349 S CA 0.732 58.908 58.200 -0.039 0.000 1.146 349 S CB -0.313 62.844 63.200 -0.071 0.000 1.888 349 S HN 0.992 nan 8.310 nan 0.000 0.844 350 C N 2.523 121.822 119.300 -0.002 0.000 2.539 350 C HA 0.463 4.922 4.460 -0.002 0.000 0.268 350 C C 1.062 176.083 174.990 0.052 0.000 1.395 350 C CA 0.691 59.730 59.018 0.036 0.000 1.757 350 C CB -1.653 26.129 27.740 0.070 0.000 1.851 350 C HN 0.757 nan 8.230 nan 0.000 0.545 351 Q N -0.135 119.686 119.800 0.035 0.000 2.503 351 Q HA -0.195 4.144 4.340 -0.002 0.000 0.267 351 Q C -0.609 175.420 176.000 0.050 0.000 1.030 351 Q CA 1.113 56.930 55.803 0.023 0.000 1.041 351 Q CB -1.385 27.377 28.738 0.041 0.000 1.406 351 Q HN 0.808 nan 8.270 nan 0.000 0.524 352 K N -0.115 120.338 120.400 0.089 0.000 2.182 352 K HA 0.403 4.722 4.320 -0.002 0.000 0.262 352 K C -0.505 176.157 176.600 0.103 0.000 0.957 352 K CA -0.595 55.742 56.287 0.083 0.000 0.842 352 K CB 0.858 33.340 32.500 -0.030 0.000 1.099 352 K HN 0.017 nan 8.250 nan 0.000 0.438 353 W N 2.018 123.367 121.300 0.081 0.000 2.170 353 W HA 0.248 4.907 4.660 -0.002 0.000 0.336 353 W C -0.232 176.255 176.519 -0.053 0.000 1.283 353 W CA 0.130 57.531 57.345 0.093 0.000 1.224 353 W CB 0.403 29.852 29.460 -0.018 0.000 1.132 353 W HN 0.370 nan 8.180 nan 0.000 0.571 354 F N 0.585 120.685 119.950 0.252 0.000 2.561 354 F HA 0.229 4.754 4.527 -0.002 0.000 0.313 354 F C 0.003 175.812 175.800 0.015 0.000 1.126 354 F CA -1.317 56.746 58.000 0.106 0.000 0.918 354 F CB 1.126 40.227 39.000 0.167 0.000 1.199 354 F HN 0.213 nan 8.300 nan 0.000 0.444 355 H N 2.098 121.296 119.070 0.213 0.000 3.001 355 H HA 0.057 4.611 4.556 -0.002 0.000 0.334 355 H C 1.399 176.749 175.328 0.037 0.000 1.034 355 H CA 0.240 56.339 56.048 0.086 0.000 1.420 355 H CB 0.816 30.602 29.762 0.040 0.000 1.405 355 H HN 0.604 nan 8.280 nan 0.000 0.593 356 R N 2.612 123.120 120.500 0.013 0.000 2.094 356 R HA -0.212 4.127 4.340 -0.002 0.000 0.239 356 R C 1.087 177.360 176.300 -0.045 0.000 1.137 356 R CA 2.018 58.038 56.100 -0.132 0.000 0.943 356 R CB -0.012 30.055 30.300 -0.388 0.000 0.850 356 R HN 0.776 nan 8.270 nan 0.000 0.433 357 E N -0.493 119.695 120.200 -0.020 0.000 2.409 357 E HA -0.142 4.207 4.350 -0.002 0.000 0.198 357 E C 1.669 178.304 176.600 0.057 0.000 1.024 357 E CA 0.703 57.101 56.400 -0.003 0.000 0.861 357 E CB 0.019 29.699 29.700 -0.033 0.000 0.788 357 E HN 0.468 nan 8.360 nan 0.000 0.521 358 C N 0.394 119.773 119.300 0.132 0.000 2.562 358 C HA 0.009 4.468 4.460 -0.002 0.000 0.266 358 C C 2.627 177.741 174.990 0.207 0.000 1.382 358 C CA 1.047 60.181 59.018 0.195 0.000 1.742 358 C CB -1.067 26.858 27.740 0.308 0.000 1.812 358 C HN 0.551 nan 8.230 nan 0.000 0.559 359 T N -3.997 110.641 114.554 0.140 0.000 2.990 359 T HA 0.350 4.699 4.350 -0.002 0.000 0.250 359 T C 1.613 176.371 174.700 0.098 0.000 1.041 359 T CA 1.218 63.393 62.100 0.124 0.000 1.010 359 T CB 0.160 69.038 68.868 0.017 0.000 1.003 359 T HN 0.699 nan 8.240 nan 0.000 0.499 360 G N 1.688 110.525 108.800 0.062 0.000 2.176 360 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.253 360 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.253 360 G C -0.012 174.908 174.900 0.033 0.000 0.979 360 G CA 0.277 45.409 45.100 0.054 0.000 0.641 360 G HN 0.776 nan 8.290 nan 0.000 0.530 361 M N 2.852 122.451 119.600 -0.001 0.000 2.217 361 M HA 0.486 4.965 4.480 -0.002 0.000 0.354 361 M C 1.381 177.664 176.300 -0.027 0.000 1.225 361 M CA 0.448 55.733 55.300 -0.025 0.000 1.137 361 M CB 0.577 33.115 32.600 -0.102 0.000 1.576 361 M HN 0.494 nan 8.290 nan 0.000 0.461 362 T N 1.024 115.567 114.554 -0.017 0.000 2.788 362 T HA 0.199 4.548 4.350 -0.002 0.000 0.287 362 T C 0.724 175.425 174.700 0.002 0.000 1.007 362 T CA -0.424 61.666 62.100 -0.017 0.000 1.005 362 T CB 0.675 69.530 68.868 -0.022 0.000 1.012 362 T HN 0.802 nan 8.240 nan 0.000 0.530 363 E N 0.453 120.653 120.200 -0.001 0.000 2.077 363 E HA -0.131 4.218 4.350 -0.002 0.000 0.193 363 E C 2.481 179.119 176.600 0.064 0.000 0.989 363 E CA 1.409 57.829 56.400 0.034 0.000 0.800 363 E CB -0.172 29.534 29.700 0.009 0.000 0.746 363 E HN 0.819 nan 8.360 nan 0.000 0.452 364 S N 0.952 116.658 115.700 0.011 0.000 2.387 364 S HA -0.024 4.445 4.470 -0.002 0.000 0.226 364 S C 2.261 176.836 174.600 -0.042 0.000 1.026 364 S CA 0.715 58.905 58.200 -0.016 0.000 0.972 364 S CB -0.112 63.066 63.200 -0.035 0.000 0.814 364 S HN 0.266 nan 8.310 nan 0.000 0.477 365 A N 0.869 123.663 122.820 -0.043 0.000 1.902 365 A HA -0.018 4.301 4.320 -0.002 0.000 0.217 365 A C 2.057 179.589 177.584 -0.087 0.000 1.181 365 A CA 1.522 53.508 52.037 -0.085 0.000 0.623 365 A CB -1.286 17.673 19.000 -0.069 0.000 0.818 365 A HN 0.672 nan 8.150 nan 0.000 0.443 366 Y N 0.855 121.069 120.300 -0.144 0.000 2.145 366 Y HA -0.094 4.454 4.550 -0.002 0.000 0.286 366 Y C 2.459 178.286 175.900 -0.122 0.000 1.145 366 Y CA 1.609 59.620 58.100 -0.149 0.000 1.148 366 Y CB -0.861 37.527 38.460 -0.120 0.000 0.981 366 Y HN 0.215 nan 8.280 nan 0.000 0.507 367 G N 0.281 108.995 108.800 -0.144 0.000 2.440 367 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.218 367 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.218 367 G C 1.688 176.449 174.900 -0.230 0.000 1.154 367 G CA 1.290 46.274 45.100 -0.193 0.000 0.767 367 G HN 0.462 nan 8.290 nan 0.000 0.552 368 L N -0.595 120.510 121.223 -0.197 0.000 2.095 368 L HA 0.095 4.434 4.340 -0.002 0.000 0.204 368 L C 2.648 179.359 176.870 -0.264 0.000 1.080 368 L CA 0.232 54.952 54.840 -0.200 0.000 0.759 368 L CB -0.313 41.638 42.059 -0.180 0.000 0.914 368 L HN 0.203 nan 8.230 nan 0.000 0.439 369 L N -0.056 120.971 121.223 -0.327 0.000 2.056 369 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 369 L C 2.690 179.383 176.870 -0.295 0.000 1.078 369 L CA 2.347 56.966 54.840 -0.368 0.000 0.749 369 L CB -0.666 41.172 42.059 -0.368 0.000 0.901 369 L HN 0.398 nan 8.230 nan 0.000 0.433 370 T N -5.882 108.451 114.554 -0.369 0.000 2.995 370 T HA -0.101 4.248 4.350 -0.002 0.000 0.269 370 T C 1.662 176.239 174.700 -0.205 0.000 1.091 370 T CA 1.437 63.343 62.100 -0.325 0.000 1.128 370 T CB -0.723 67.828 68.868 -0.528 0.000 0.891 370 T HN 0.282 nan 8.240 nan 0.000 0.492 371 T N 1.094 115.529 114.554 -0.198 0.000 3.043 371 T HA 0.123 4.472 4.350 -0.002 0.000 0.263 371 T C 0.576 175.215 174.700 -0.101 0.000 1.094 371 T CA 0.478 62.500 62.100 -0.130 0.000 1.127 371 T CB -0.131 68.662 68.868 -0.125 0.000 0.905 371 T HN 0.404 nan 8.240 nan 0.000 0.490 372 E N 1.151 121.279 120.200 -0.119 0.000 1.963 372 E HA 0.532 4.881 4.350 -0.002 0.000 0.274 372 E C 0.810 177.385 176.600 -0.042 0.000 1.061 372 E CA -0.345 56.004 56.400 -0.085 0.000 0.847 372 E CB 0.542 30.166 29.700 -0.128 0.000 1.083 372 E HN 0.182 nan 8.360 nan 0.000 0.402 373 A N 2.967 125.777 122.820 -0.015 0.000 2.067 373 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 373 A C 1.784 179.394 177.584 0.042 0.000 1.158 373 A CA 1.245 53.287 52.037 0.009 0.000 0.661 373 A CB 0.039 19.044 19.000 0.009 0.000 0.801 373 A HN 0.507 nan 8.150 nan 0.000 0.452 374 S N -0.480 115.262 115.700 0.070 0.000 2.603 374 S HA 0.423 4.892 4.470 -0.002 0.000 0.220 374 S C 0.761 175.497 174.600 0.226 0.000 0.967 374 S CA 0.370 58.658 58.200 0.148 0.000 0.920 374 S CB -0.173 63.157 63.200 0.216 0.000 0.773 374 S HN 0.708 nan 8.310 nan 0.000 0.529 375 A N 1.746 124.665 122.820 0.165 0.000 2.312 375 A HA 0.720 5.039 4.320 -0.002 0.000 0.326 375 A C -0.087 177.608 177.584 0.185 0.000 1.172 375 A CA -0.691 51.491 52.037 0.242 0.000 0.821 375 A CB 0.888 19.935 19.000 0.078 0.000 1.166 375 A HN 0.339 nan 8.150 nan 0.000 0.493 376 V N -1.310 118.758 119.914 0.258 0.000 2.914 376 V HA 0.819 4.938 4.120 -0.002 0.000 0.314 376 V C -0.804 175.477 176.094 0.311 0.000 1.084 376 V CA -1.002 61.419 62.300 0.202 0.000 0.963 376 V CB 1.431 33.321 31.823 0.112 0.000 1.025 376 V HN 1.045 nan 8.190 nan 0.000 0.432 377 W N 3.011 124.343 121.300 0.054 0.000 2.496 377 W HA 0.824 5.484 4.660 -0.001 0.000 0.327 377 W C -0.201 176.322 176.519 0.007 0.000 1.086 377 W CA -0.367 57.011 57.345 0.055 0.000 1.222 377 W CB 1.602 31.058 29.460 -0.007 0.000 1.304 377 W HN 1.001 nan 8.180 nan 0.000 0.547 378 A N 5.451 127.793 122.820 -0.797 0.000 2.331 378 A HA 0.618 4.937 4.320 -0.002 0.000 0.320 378 A C -0.167 176.488 177.584 -1.548 0.000 1.138 378 A CA -0.554 50.934 52.037 -0.914 0.000 0.790 378 A CB -0.176 18.571 19.000 -0.421 0.000 1.206 378 A HN 1.056 nan 8.150 nan 0.000 0.470 379 C N 1.102 119.508 119.300 -1.490 0.000 2.563 379 C HA 0.448 4.907 4.460 -0.002 0.000 0.358 379 C C 1.014 175.684 174.990 -0.535 0.000 1.336 379 C CA -0.205 58.042 59.018 -1.285 0.000 2.454 379 C CB 0.059 27.136 27.740 -1.105 0.000 2.448 379 C HN 0.829 nan 8.230 nan 0.000 0.670 380 D N -0.054 120.175 120.400 -0.286 0.000 2.178 380 D HA -0.080 4.559 4.640 -0.002 0.000 0.202 380 D C 1.786 178.041 176.300 -0.075 0.000 0.974 380 D CA 0.953 54.885 54.000 -0.113 0.000 0.841 380 D CB -0.280 40.512 40.800 -0.013 0.000 0.953 380 D HN 0.578 nan 8.370 nan 0.000 0.478 381 L N 0.363 121.560 121.223 -0.044 0.000 2.072 381 L HA -0.057 4.282 4.340 -0.002 0.000 0.205 381 L C 2.049 178.899 176.870 -0.033 0.000 1.079 381 L CA 1.319 56.161 54.840 0.003 0.000 0.752 381 L CB -0.546 41.557 42.059 0.074 0.000 0.906 381 L HN 0.034 nan 8.230 nan 0.000 0.436 382 C N -0.803 118.450 119.300 -0.078 0.000 2.425 382 C HA -0.130 4.329 4.460 -0.002 0.000 0.277 382 C C 2.724 177.655 174.990 -0.099 0.000 1.280 382 C CA 0.895 59.857 59.018 -0.093 0.000 1.744 382 C CB -1.102 26.552 27.740 -0.142 0.000 1.989 382 C HN 0.666 nan 8.230 nan 0.000 0.491 383 L N 1.720 122.868 121.223 -0.126 0.000 2.046 383 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 383 L C 2.417 179.250 176.870 -0.060 0.000 1.077 383 L CA 2.070 56.851 54.840 -0.099 0.000 0.747 383 L CB -0.718 41.277 42.059 -0.107 0.000 0.896 383 L HN 0.155 nan 8.230 nan 0.000 0.432 384 K N -0.359 120.012 120.400 -0.047 0.000 2.152 384 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 384 K C 1.446 178.033 176.600 -0.023 0.000 1.048 384 K CA 1.970 58.241 56.287 -0.027 0.000 0.933 384 K CB -0.515 31.977 32.500 -0.013 0.000 0.721 384 K HN 0.598 nan 8.250 nan 0.000 0.447 385 T N -2.154 112.385 114.554 -0.025 0.000 3.174 385 T HA 0.270 4.619 4.350 -0.002 0.000 0.269 385 T C -0.315 174.370 174.700 -0.026 0.000 1.017 385 T CA -0.569 61.518 62.100 -0.020 0.000 0.899 385 T CB -0.200 68.660 68.868 -0.013 0.000 1.077 385 T HN 0.173 nan 8.240 nan 0.000 0.552 386 K N 1.797 122.175 120.400 -0.036 0.000 3.177 386 K HA -0.141 4.178 4.320 -0.002 0.000 0.266 386 K C -0.299 176.278 176.600 -0.038 0.000 0.937 386 K CA 0.291 56.554 56.287 -0.040 0.000 0.702 386 K CB -0.787 31.693 32.500 -0.033 0.000 1.365 386 K HN 0.481 nan 8.250 nan 0.000 0.466 387 E N 0.043 120.218 120.200 -0.043 0.000 2.442 387 E HA 0.020 4.369 4.350 -0.002 0.000 0.262 387 E C 1.480 178.055 176.600 -0.042 0.000 1.004 387 E CA 1.446 57.824 56.400 -0.038 0.000 0.928 387 E CB 0.720 30.396 29.700 -0.039 0.000 0.937 387 E HN 0.554 nan 8.360 nan 0.000 0.446 388 G N 2.666 111.447 108.800 -0.032 0.000 2.184 388 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.264 388 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.264 388 G C 0.563 175.445 174.900 -0.030 0.000 0.975 388 G CA 0.868 45.950 45.100 -0.030 0.000 0.642 388 G HN 0.689 nan 8.290 nan 0.000 0.536 389 S N 0.000 115.682 115.700 -0.030 0.000 2.498 389 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 389 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 389 S CB 0.000 63.182 63.200 -0.029 0.000 0.593 389 S HN 0.000 nan 8.310 nan 0.000 0.517