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_C DATA FIRST_RESID 235 DATA SEQUENCE VYVFTTHLAN TAAEAVLQGR ADSILAYHQQ NVXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX GLVYPCGACR 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 0.000 175.819 176.094 -0.459 0.000 1.182 235 V CA 0.000 62.098 62.300 -0.337 0.000 1.235 235 V CB 0.000 31.758 31.823 -0.108 0.000 1.184 236 Y N 0.437 120.663 120.300 -0.123 0.000 2.335 236 Y HA 0.765 5.289 4.550 -0.044 0.000 0.339 236 Y C 0.280 176.106 175.900 -0.125 0.000 0.987 236 Y CA -0.745 57.154 58.100 -0.336 0.000 1.140 236 Y CB 1.854 39.997 38.460 -0.527 0.000 1.173 236 Y HN 0.560 nan 8.280 nan 0.000 0.486 237 V N 5.281 125.223 119.914 0.046 0.000 2.394 237 V HA 0.326 4.432 4.120 -0.023 0.000 0.282 237 V C -0.562 175.602 176.094 0.117 0.000 1.031 237 V CA -0.870 61.508 62.300 0.129 0.000 0.881 237 V CB 0.522 32.377 31.823 0.053 0.000 0.982 237 V HN 0.511 nan 8.190 nan 0.000 0.451 238 F N 2.708 122.785 119.950 0.212 0.000 2.458 238 F HA 0.514 5.037 4.527 -0.005 0.000 0.336 238 F C 1.003 176.881 175.800 0.130 0.000 1.114 238 F CA -0.584 57.555 58.000 0.231 0.000 0.987 238 F CB 2.038 41.201 39.000 0.271 0.000 1.130 238 F HN 0.596 nan 8.300 nan 0.000 0.458 239 T N -1.592 113.104 114.554 0.236 0.000 2.754 239 T HA 0.130 4.466 4.350 -0.023 0.000 0.286 239 T C 1.179 176.105 174.700 0.377 0.000 0.997 239 T CA -0.468 61.720 62.100 0.147 0.000 0.982 239 T CB 1.016 69.944 68.868 0.100 0.000 1.027 239 T HN 0.585 nan 8.240 nan 0.000 0.529 240 T N -0.212 114.588 114.554 0.411 0.000 2.746 240 T HA -0.162 4.174 4.350 -0.023 0.000 0.267 240 T C 1.671 176.527 174.700 0.259 0.000 1.039 240 T CA 1.510 63.859 62.100 0.415 0.000 1.142 240 T CB -0.652 68.440 68.868 0.373 0.000 0.866 240 T HN 0.792 nan 8.240 nan 0.000 0.444 241 H N 0.472 119.637 119.070 0.157 0.000 2.353 241 H HA -0.036 4.503 4.556 -0.028 0.000 0.300 241 H C 2.314 177.721 175.328 0.131 0.000 1.090 241 H CA 1.283 57.399 56.048 0.112 0.000 1.327 241 H CB -0.296 29.514 29.762 0.079 0.000 1.383 241 H HN 0.218 nan 8.280 nan 0.000 0.508 242 L N 1.049 122.403 121.223 0.219 0.000 2.056 242 L HA -0.022 4.304 4.340 -0.023 0.000 0.207 242 L C 2.797 179.840 176.870 0.288 0.000 1.078 242 L CA 1.811 56.789 54.840 0.231 0.000 0.749 242 L CB -1.047 41.166 42.059 0.257 0.000 0.901 242 L HN 0.309 nan 8.230 nan 0.000 0.433 243 A N -0.411 122.627 122.820 0.363 0.000 1.883 243 A HA -0.240 4.066 4.320 -0.023 0.000 0.217 243 A C 2.104 179.667 177.584 -0.034 0.000 1.186 243 A CA 1.977 54.098 52.037 0.140 0.000 0.624 243 A CB -0.783 18.266 19.000 0.083 0.000 0.822 243 A HN 0.568 nan 8.150 nan 0.000 0.444 244 N N -0.121 118.551 118.700 -0.046 0.000 2.084 244 N HA -0.136 4.590 4.740 -0.023 0.000 0.190 244 N C 2.036 177.422 175.510 -0.205 0.000 1.030 244 N CA 2.414 55.395 53.050 -0.115 0.000 0.849 244 N CB -0.926 37.502 38.487 -0.097 0.000 1.012 244 N HN 0.714 nan 8.380 nan 0.000 0.423 245 T N -1.577 112.792 114.554 -0.308 0.000 2.821 245 T HA 0.107 4.442 4.350 -0.023 0.000 0.267 245 T C 2.001 176.332 174.700 -0.615 0.000 1.046 245 T CA 1.167 63.037 62.100 -0.383 0.000 1.139 245 T CB -0.400 68.249 68.868 -0.365 0.000 0.871 245 T HN 0.164 nan 8.240 nan 0.000 0.454 246 A N 1.977 124.422 122.820 -0.626 0.000 1.902 246 A HA 0.337 4.642 4.320 -0.023 0.000 0.217 246 A C 2.829 180.178 177.584 -0.391 0.000 1.181 246 A CA 1.862 53.441 52.037 -0.763 0.000 0.623 246 A CB -1.410 17.517 19.000 -0.121 0.000 0.818 246 A HN 0.752 nan 8.150 nan 0.000 0.443 247 A N -0.543 122.128 122.820 -0.247 0.000 1.930 247 A HA -0.167 4.139 4.320 -0.023 0.000 0.217 247 A C 2.024 179.519 177.584 -0.149 0.000 1.175 247 A CA 1.720 53.657 52.037 -0.166 0.000 0.627 247 A CB -0.518 18.403 19.000 -0.132 0.000 0.815 247 A HN 0.661 nan 8.150 nan 0.000 0.443 248 E N -0.123 119.974 120.200 -0.172 0.000 2.077 248 E HA -0.150 4.186 4.350 -0.023 0.000 0.193 248 E C 2.122 178.658 176.600 -0.107 0.000 0.989 248 E CA 1.007 57.334 56.400 -0.123 0.000 0.800 248 E CB -0.215 29.415 29.700 -0.116 0.000 0.746 248 E HN 0.556 nan 8.360 nan 0.000 0.452 249 A N 0.356 123.077 122.820 -0.166 0.000 1.930 249 A HA -0.106 4.200 4.320 -0.023 0.000 0.217 249 A C 2.353 179.921 177.584 -0.027 0.000 1.175 249 A CA 1.212 53.206 52.037 -0.071 0.000 0.627 249 A CB -0.452 18.523 19.000 -0.043 0.000 0.815 249 A HN 0.208 nan 8.150 nan 0.000 0.443 250 V N -0.184 119.696 119.914 -0.057 0.000 2.307 250 V HA -0.205 3.901 4.120 -0.023 0.000 0.245 250 V C 2.445 178.524 176.094 -0.026 0.000 1.045 250 V CA 1.678 63.962 62.300 -0.027 0.000 1.024 250 V CB -0.791 31.008 31.823 -0.041 0.000 0.651 250 V HN 0.456 nan 8.190 nan 0.000 0.449 251 L N -0.116 121.083 121.223 -0.040 0.000 2.079 251 L HA -0.198 4.128 4.340 -0.023 0.000 0.210 251 L C 2.373 179.233 176.870 -0.018 0.000 1.081 251 L CA 1.790 56.612 54.840 -0.030 0.000 0.752 251 L CB -1.064 40.974 42.059 -0.036 0.000 0.896 251 L HN 0.439 nan 8.230 nan 0.000 0.433 252 Q N -1.042 118.749 119.800 -0.015 0.000 2.403 252 Q HA 0.193 4.519 4.340 -0.023 0.000 0.203 252 Q C 1.201 177.204 176.000 0.005 0.000 0.932 252 Q CA 0.495 56.295 55.803 -0.004 0.000 0.945 252 Q CB 0.129 28.866 28.738 -0.002 0.000 1.045 252 Q HN 0.575 nan 8.270 nan 0.000 0.511 253 G N 1.676 110.479 108.800 0.006 0.000 2.198 253 G HA2 -0.329 3.617 3.960 -0.023 0.000 0.260 253 G HA3 -0.329 3.617 3.960 -0.023 0.000 0.260 253 G C 0.651 175.566 174.900 0.026 0.000 1.025 253 G CA 0.394 45.502 45.100 0.013 0.000 0.769 253 G HN 0.349 nan 8.290 nan 0.000 0.507 254 R N -0.406 120.116 120.500 0.038 0.000 2.290 254 R HA 0.524 4.850 4.340 -0.023 0.000 0.197 254 R C 1.001 177.354 176.300 0.088 0.000 0.913 254 R CA 0.929 57.065 56.100 0.060 0.000 1.040 254 R CB 0.607 30.951 30.300 0.074 0.000 0.992 254 R HN 0.728 nan 8.270 nan 0.000 0.500 255 A N 0.287 123.161 122.820 0.090 0.000 2.486 255 A HA 0.294 4.599 4.320 -0.023 0.000 0.300 255 A C -0.569 177.054 177.584 0.064 0.000 1.048 255 A CA -0.785 51.318 52.037 0.110 0.000 0.696 255 A CB 1.497 20.630 19.000 0.222 0.000 1.278 255 A HN -0.085 nan 8.150 nan 0.000 0.405 256 D N 0.797 121.228 120.400 0.051 0.000 2.218 256 D HA 0.001 4.627 4.640 -0.023 0.000 0.204 256 D C 0.916 177.229 176.300 0.021 0.000 0.976 256 D CA 2.294 56.311 54.000 0.028 0.000 0.853 256 D CB 0.118 40.930 40.800 0.021 0.000 0.939 256 D HN 0.818 nan 8.370 nan 0.000 0.481 257 S N -1.544 114.178 115.700 0.037 0.000 2.595 257 S HA 0.234 4.690 4.470 -0.023 0.000 0.270 257 S C 0.770 175.406 174.600 0.059 0.000 1.145 257 S CA -0.758 57.453 58.200 0.018 0.000 0.825 257 S CB 0.390 63.589 63.200 -0.003 0.000 1.107 257 S HN 0.038 nan 8.310 nan 0.000 0.461 258 I N -0.404 120.185 120.570 0.032 0.000 2.493 258 I HA 0.041 4.197 4.170 -0.023 0.000 0.254 258 I C 1.851 178.126 176.117 0.264 0.000 1.160 258 I CA 0.736 62.110 61.300 0.123 0.000 1.445 258 I CB -0.536 37.435 38.000 -0.047 0.000 1.086 258 I HN 0.599 nan 8.210 nan 0.000 0.433 259 L N 1.596 122.864 121.223 0.075 0.000 2.046 259 L HA -0.127 4.199 4.340 -0.023 0.000 0.208 259 L C 3.127 179.961 176.870 -0.061 0.000 1.077 259 L CA 1.444 56.208 54.840 -0.128 0.000 0.747 259 L CB -0.818 41.039 42.059 -0.337 0.000 0.896 259 L HN 0.382 nan 8.230 nan 0.000 0.432 260 A N -0.694 122.139 122.820 0.021 0.000 1.902 260 A HA -0.282 4.024 4.320 -0.023 0.000 0.217 260 A C 2.183 179.822 177.584 0.092 0.000 1.181 260 A CA 1.442 53.504 52.037 0.043 0.000 0.623 260 A CB -0.853 18.175 19.000 0.046 0.000 0.818 260 A HN 0.455 nan 8.150 nan 0.000 0.443 261 Y N -0.461 119.872 120.300 0.054 0.000 2.145 261 Y HA -0.268 4.287 4.550 0.008 0.000 0.286 261 Y C 2.559 178.506 175.900 0.078 0.000 1.145 261 Y CA 2.324 60.465 58.100 0.068 0.000 1.148 261 Y CB -0.391 38.123 38.460 0.092 0.000 0.981 261 Y HN 0.559 nan 8.280 nan 0.000 0.507 262 H N 0.480 119.647 119.070 0.162 0.000 2.319 262 H HA -0.189 4.349 4.556 -0.029 0.000 0.299 262 H C 1.909 177.207 175.328 -0.050 0.000 1.092 262 H CA 2.417 58.463 56.048 -0.003 0.000 1.302 262 H CB -0.121 29.548 29.762 -0.156 0.000 1.373 262 H HN 0.522 nan 8.280 nan 0.000 0.497 263 Q N 0.041 119.948 119.800 0.178 0.000 2.124 263 Q HA -0.151 4.175 4.340 -0.023 0.000 0.202 263 Q C 2.460 178.470 176.000 0.017 0.000 0.977 263 Q CA 1.516 57.405 55.803 0.144 0.000 0.850 263 Q CB 0.031 28.829 28.738 0.100 0.000 0.901 263 Q HN 0.614 nan 8.270 nan 0.000 0.429 264 Q N -0.446 119.310 119.800 -0.072 0.000 2.311 264 Q HA -0.001 4.325 4.340 -0.023 0.000 0.203 264 Q C 1.070 176.945 176.000 -0.207 0.000 0.954 264 Q CA 0.620 56.340 55.803 -0.139 0.000 0.885 264 Q CB 0.354 28.985 28.738 -0.178 0.000 0.963 264 Q HN 0.383 nan 8.270 nan 0.000 0.471 265 N N -0.947 117.583 118.700 -0.284 0.000 2.193 265 N HA 0.120 4.846 4.740 -0.023 0.000 0.210 265 N C -0.194 175.193 175.510 -0.206 0.000 1.215 265 N CA 0.245 53.115 53.050 -0.300 0.000 0.901 265 N CB 1.736 39.896 38.487 -0.544 0.000 1.060 265 N HN -0.090 nan 8.380 nan 0.000 0.508 326 L N 0.064 121.247 121.223 -0.067 0.000 2.350 326 L HA 0.798 5.124 4.340 -0.023 0.000 0.260 326 L C -0.477 176.243 176.870 -0.249 0.000 1.015 326 L CA -1.298 53.422 54.840 -0.201 0.000 0.821 326 L CB 2.591 44.452 42.059 -0.331 0.000 1.370 326 L HN 0.401 nan 8.230 nan 0.000 0.416 327 V N 1.071 120.784 119.914 -0.334 0.000 2.495 327 V HA 0.380 4.485 4.120 -0.023 0.000 0.298 327 V C -1.333 174.512 176.094 -0.415 0.000 1.031 327 V CA -0.479 61.670 62.300 -0.252 0.000 0.871 327 V CB 1.729 33.484 31.823 -0.113 0.000 0.988 327 V HN 0.422 nan 8.190 nan 0.000 0.432 328 Y N 5.838 126.116 120.300 -0.037 0.000 2.593 328 Y HA 0.440 4.977 4.550 -0.023 0.000 0.331 328 Y C -2.249 173.632 175.900 -0.032 0.000 0.986 328 Y CA -2.859 55.235 58.100 -0.009 0.000 1.262 328 Y CB 1.031 39.464 38.460 -0.044 0.000 1.098 328 Y HN 0.480 nan 8.280 nan 0.000 0.506 329 P HA 0.043 nan 4.420 nan 0.000 0.275 329 P C -0.129 177.142 177.300 -0.050 0.000 1.227 329 P CA -0.558 62.545 63.100 0.004 0.000 0.781 329 P CB 0.747 32.440 31.700 -0.012 0.000 0.906 330 C N 3.334 122.571 119.300 -0.104 0.000 2.634 330 C HA 0.215 4.661 4.460 -0.023 0.000 0.418 330 C C 2.305 177.098 174.990 -0.329 0.000 1.373 330 C CA 0.904 59.773 59.018 -0.247 0.000 1.756 330 C CB -1.334 26.305 27.740 -0.168 0.000 2.589 330 C HN 0.873 nan 8.230 nan 0.000 0.602 331 G N 3.672 111.976 108.800 -0.826 0.000 2.470 331 G HA2 0.057 4.002 3.960 -0.023 0.000 0.220 331 G HA3 0.057 4.002 3.960 -0.023 0.000 0.220 331 G C 1.352 176.086 174.900 -0.277 0.000 1.121 331 G CA 1.032 45.611 45.100 -0.869 0.000 0.766 331 G HN 1.115 nan 8.290 nan 0.000 0.553 332 A N -0.090 122.690 122.820 -0.066 0.000 1.938 332 A HA 0.124 4.430 4.320 -0.023 0.000 0.207 332 A C 2.413 180.069 177.584 0.120 0.000 1.292 332 A CA 1.515 53.673 52.037 0.202 0.000 0.700 332 A CB -0.619 18.608 19.000 0.379 0.000 0.947 332 A HN 0.818 nan 8.150 nan 0.000 0.476 333 C N -2.563 116.808 119.300 0.119 0.000 2.799 333 C HA 0.567 5.013 4.460 -0.023 0.000 0.267 333 C C 1.447 176.482 174.990 0.075 0.000 1.257 333 C CA 0.319 59.401 59.018 0.107 0.000 1.702 333 C CB -0.844 26.977 27.740 0.136 0.000 1.934 333 C HN 0.629 nan 8.230 nan 0.000 0.594 334 R N -0.203 120.324 120.500 0.046 0.000 3.840 334 R HA -0.161 4.165 4.340 -0.023 0.000 0.464 334 R C 0.441 176.769 176.300 0.046 0.000 0.986 334 R CA 0.935 57.050 56.100 0.024 0.000 1.305 334 R CB -2.403 27.910 30.300 0.022 0.000 1.950 334 R HN 0.591 nan 8.270 nan 0.000 0.526 335 S N 1.281 117.043 115.700 0.103 0.000 2.617 335 S HA 0.157 4.612 4.470 -0.023 0.000 0.269 335 S C 0.225 174.914 174.600 0.148 0.000 1.292 335 S CA -0.634 57.641 58.200 0.126 0.000 1.010 335 S CB 0.790 64.078 63.200 0.146 0.000 0.944 335 S HN 0.237 nan 8.310 nan 0.000 0.536 336 E N 1.699 121.961 120.200 0.105 0.000 2.502 336 E HA 0.059 4.395 4.350 -0.023 0.000 0.261 336 E C -0.916 175.756 176.600 0.121 0.000 0.974 336 E CA -0.267 56.181 56.400 0.080 0.000 0.936 336 E CB 0.243 29.972 29.700 0.048 0.000 0.926 336 E HN 0.200 nan 8.360 nan 0.000 0.459 337 V N 4.311 124.223 119.914 -0.003 0.000 2.348 337 V HA 0.121 4.227 4.120 -0.023 0.000 0.270 337 V C -0.028 176.011 176.094 -0.091 0.000 1.037 337 V CA -0.809 61.430 62.300 -0.102 0.000 0.872 337 V CB 0.496 32.159 31.823 -0.267 0.000 1.002 337 V HN 0.627 nan 8.190 nan 0.000 0.464 338 N N 3.065 121.747 118.700 -0.031 0.000 2.495 338 N HA 0.264 4.990 4.740 -0.023 0.000 0.280 338 N C 0.674 176.106 175.510 -0.130 0.000 1.168 338 N CA -0.654 52.357 53.050 -0.064 0.000 0.978 338 N CB 1.250 39.728 38.487 -0.015 0.000 1.191 338 N HN 0.469 nan 8.380 nan 0.000 0.497 339 D N 0.016 120.336 120.400 -0.133 0.000 2.263 339 D HA -0.134 4.492 4.640 -0.023 0.000 0.208 339 D C 0.673 176.923 176.300 -0.083 0.000 0.971 339 D CA 1.080 54.995 54.000 -0.142 0.000 0.867 339 D CB -0.015 40.717 40.800 -0.112 0.000 0.929 339 D HN 0.603 nan 8.370 nan 0.000 0.492 340 D N -0.565 119.802 120.400 -0.054 0.000 2.340 340 D HA -0.057 4.569 4.640 -0.023 0.000 0.220 340 D C 0.202 176.486 176.300 -0.027 0.000 1.039 340 D CA 0.069 54.049 54.000 -0.033 0.000 0.866 340 D CB -0.304 40.480 40.800 -0.026 0.000 0.913 340 D HN 0.139 nan 8.370 nan 0.000 0.523 341 Q N 0.572 120.356 119.800 -0.026 0.000 2.245 341 Q HA 0.268 4.594 4.340 -0.023 0.000 0.256 341 Q C -0.868 175.114 176.000 -0.031 0.000 0.942 341 Q CA -0.909 54.888 55.803 -0.009 0.000 0.896 341 Q CB 1.426 30.210 28.738 0.077 0.000 1.272 341 Q HN 0.021 nan 8.270 nan 0.000 0.442 342 D N 1.671 122.004 120.400 -0.112 0.000 2.434 342 D HA 0.306 4.932 4.640 -0.023 0.000 0.252 342 D C -0.806 175.363 176.300 -0.218 0.000 1.185 342 D CA 0.566 54.370 54.000 -0.327 0.000 0.886 342 D CB 0.722 41.070 40.800 -0.754 0.000 1.148 342 D HN 0.566 nan 8.370 nan 0.000 0.483 343 A N 2.452 125.287 122.820 0.025 0.000 2.594 343 A HA 0.636 4.942 4.320 -0.023 0.000 0.295 343 A C -0.953 176.931 177.584 0.500 0.000 1.071 343 A CA -0.857 51.308 52.037 0.214 0.000 0.685 343 A CB 1.393 20.507 19.000 0.189 0.000 1.285 343 A HN 0.438 nan 8.150 nan 0.000 0.405 344 I N -0.232 120.522 120.570 0.307 0.000 2.646 344 I HA 0.816 4.972 4.170 -0.023 0.000 0.299 344 I C -1.357 174.721 176.117 -0.066 0.000 1.036 344 I CA -1.030 60.297 61.300 0.044 0.000 1.074 344 I CB 1.518 39.238 38.000 -0.467 0.000 1.258 344 I HN 0.627 nan 8.210 nan 0.000 0.430 345 L N 5.292 126.291 121.223 -0.373 0.000 2.322 345 L HA 0.467 4.793 4.340 -0.023 0.000 0.281 345 L C -0.313 176.595 176.870 0.062 0.000 1.014 345 L CA -0.121 54.367 54.840 -0.588 0.000 0.815 345 L CB 1.330 42.565 42.059 -1.372 0.000 1.247 345 L HN 0.889 nan 8.230 nan 0.000 0.421 346 C N 5.002 124.441 119.300 0.232 0.000 2.518 346 C HA 0.193 4.639 4.460 -0.023 0.000 0.456 346 C C 1.574 176.559 174.990 -0.007 0.000 1.016 346 C CA -0.158 58.930 59.018 0.116 0.000 1.210 346 C CB -1.686 26.075 27.740 0.034 0.000 1.542 346 C HN 1.059 nan 8.230 nan 0.000 0.545 347 E N 2.339 122.522 120.200 -0.028 0.000 2.216 347 E HA 0.004 4.340 4.350 -0.023 0.000 0.192 347 E C 1.794 178.375 176.600 -0.030 0.000 0.988 347 E CA 1.037 57.400 56.400 -0.062 0.000 0.834 347 E CB 0.189 29.851 29.700 -0.064 0.000 0.772 347 E HN 0.828 nan 8.360 nan 0.000 0.479 348 A N -0.310 122.494 122.820 -0.027 0.000 2.348 348 A HA 0.238 4.544 4.320 -0.023 0.000 0.224 348 A C 1.387 178.952 177.584 -0.031 0.000 1.227 348 A CA 0.303 52.325 52.037 -0.025 0.000 0.885 348 A CB 0.389 19.374 19.000 -0.024 0.000 0.933 348 A HN 0.193 nan 8.150 nan 0.000 0.506 349 S N -1.793 113.886 115.700 -0.035 0.000 3.830 349 S HA -0.007 4.449 4.470 -0.023 0.000 0.172 349 S C 1.652 176.248 174.600 -0.007 0.000 0.966 349 S CA 0.771 58.952 58.200 -0.033 0.000 1.124 349 S CB -0.268 62.893 63.200 -0.065 0.000 1.697 349 S HN 0.984 nan 8.310 nan 0.000 0.872 350 C N 2.369 121.673 119.300 0.007 0.000 2.562 350 C HA 0.473 4.919 4.460 -0.023 0.000 0.266 350 C C 1.047 176.074 174.990 0.061 0.000 1.382 350 C CA 0.600 59.646 59.018 0.046 0.000 1.742 350 C CB -1.660 26.128 27.740 0.081 0.000 1.812 350 C HN 0.755 nan 8.230 nan 0.000 0.559 351 Q N -0.100 119.729 119.800 0.047 0.000 2.503 351 Q HA -0.188 4.138 4.340 -0.023 0.000 0.267 351 Q C -0.620 175.414 176.000 0.056 0.000 1.030 351 Q CA 1.084 56.905 55.803 0.030 0.000 1.041 351 Q CB -1.332 27.434 28.738 0.045 0.000 1.406 351 Q HN 0.806 nan 8.270 nan 0.000 0.524 352 K N -0.167 120.291 120.400 0.097 0.000 2.164 352 K HA 0.419 4.725 4.320 -0.023 0.000 0.258 352 K C -0.548 176.106 176.600 0.091 0.000 0.951 352 K CA -0.566 55.766 56.287 0.076 0.000 0.844 352 K CB 0.892 33.370 32.500 -0.038 0.000 1.099 352 K HN 0.017 nan 8.250 nan 0.000 0.435 353 W N 2.060 123.385 121.300 0.041 0.000 2.251 353 W HA 0.302 4.949 4.660 -0.021 0.000 0.329 353 W C -0.285 176.155 176.519 -0.133 0.000 1.234 353 W CA 0.033 57.413 57.345 0.057 0.000 1.228 353 W CB 0.488 29.921 29.460 -0.044 0.000 1.135 353 W HN 0.372 nan 8.180 nan 0.000 0.576 354 F N 0.551 120.632 119.950 0.218 0.000 2.556 354 F HA 0.241 4.756 4.527 -0.020 0.000 0.314 354 F C 0.020 175.801 175.800 -0.031 0.000 1.106 354 F CA -1.315 56.725 58.000 0.066 0.000 0.911 354 F CB 1.208 40.274 39.000 0.110 0.000 1.190 354 F HN 0.203 nan 8.300 nan 0.000 0.448 355 H N 2.114 121.307 119.070 0.205 0.000 3.001 355 H HA 0.076 4.618 4.556 -0.024 0.000 0.334 355 H C 1.382 176.722 175.328 0.019 0.000 1.034 355 H CA 0.232 56.324 56.048 0.073 0.000 1.420 355 H CB 0.863 30.646 29.762 0.034 0.000 1.405 355 H HN 0.596 nan 8.280 nan 0.000 0.593 356 R N 2.347 122.843 120.500 -0.006 0.000 2.112 356 R HA -0.254 4.072 4.340 -0.023 0.000 0.242 356 R C 1.072 177.340 176.300 -0.054 0.000 1.137 356 R CA 2.243 58.253 56.100 -0.151 0.000 0.944 356 R CB -0.002 30.060 30.300 -0.397 0.000 0.857 356 R HN 0.733 nan 8.270 nan 0.000 0.435 357 E N -0.520 119.665 120.200 -0.024 0.000 2.333 357 E HA -0.151 4.185 4.350 -0.023 0.000 0.198 357 E C 1.714 178.348 176.600 0.056 0.000 1.007 357 E CA 1.127 57.525 56.400 -0.003 0.000 0.845 357 E CB -0.116 29.567 29.700 -0.028 0.000 0.766 357 E HN 0.382 nan 8.360 nan 0.000 0.507 358 C N 0.163 119.541 119.300 0.130 0.000 2.576 358 C HA 0.070 4.515 4.460 -0.023 0.000 0.267 358 C C 2.305 177.411 174.990 0.193 0.000 1.364 358 C CA 0.991 60.121 59.018 0.186 0.000 1.723 358 C CB -1.218 26.698 27.740 0.294 0.000 1.778 358 C HN 0.605 nan 8.230 nan 0.000 0.572 359 T N -4.109 110.522 114.554 0.128 0.000 2.971 359 T HA 0.358 4.694 4.350 -0.023 0.000 0.252 359 T C 1.574 176.331 174.700 0.094 0.000 1.022 359 T CA 1.182 63.351 62.100 0.115 0.000 0.980 359 T CB 0.219 69.091 68.868 0.007 0.000 1.044 359 T HN 0.682 nan 8.240 nan 0.000 0.501 360 G N 1.735 110.570 108.800 0.060 0.000 2.176 360 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.253 360 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.253 360 G C -0.001 174.920 174.900 0.035 0.000 0.979 360 G CA 0.258 45.390 45.100 0.054 0.000 0.641 360 G HN 0.777 nan 8.290 nan 0.000 0.530 361 M N 2.910 122.513 119.600 0.005 0.000 2.228 361 M HA 0.481 4.947 4.480 -0.023 0.000 0.351 361 M C 1.337 177.624 176.300 -0.022 0.000 1.233 361 M CA 0.514 55.804 55.300 -0.017 0.000 1.129 361 M CB 0.552 33.100 32.600 -0.088 0.000 1.604 361 M HN 0.499 nan 8.290 nan 0.000 0.457 362 T N 1.002 115.548 114.554 -0.013 0.000 2.828 362 T HA 0.217 4.553 4.350 -0.023 0.000 0.290 362 T C 0.772 175.475 174.700 0.005 0.000 1.019 362 T CA -0.495 61.596 62.100 -0.014 0.000 1.031 362 T CB 0.780 69.636 68.868 -0.021 0.000 1.001 362 T HN 0.810 nan 8.240 nan 0.000 0.531 363 E N 0.574 120.775 120.200 0.001 0.000 2.097 363 E HA -0.181 4.155 4.350 -0.023 0.000 0.196 363 E C 2.431 179.069 176.600 0.064 0.000 1.000 363 E CA 1.706 58.127 56.400 0.035 0.000 0.804 363 E CB -0.194 29.513 29.700 0.011 0.000 0.740 363 E HN 0.837 nan 8.360 nan 0.000 0.454 364 S N 0.644 116.351 115.700 0.012 0.000 2.395 364 S HA 0.040 4.496 4.470 -0.023 0.000 0.225 364 S C 2.247 176.821 174.600 -0.042 0.000 1.027 364 S CA 0.586 58.777 58.200 -0.015 0.000 0.965 364 S CB -0.040 63.139 63.200 -0.035 0.000 0.812 364 S HN 0.279 nan 8.310 nan 0.000 0.482 365 A N 1.275 124.069 122.820 -0.044 0.000 1.883 365 A HA -0.084 4.222 4.320 -0.023 0.000 0.217 365 A C 2.067 179.598 177.584 -0.088 0.000 1.186 365 A CA 1.726 53.713 52.037 -0.083 0.000 0.624 365 A CB -1.430 17.532 19.000 -0.063 0.000 0.822 365 A HN 0.668 nan 8.150 nan 0.000 0.444 366 Y N 0.778 120.994 120.300 -0.141 0.000 2.128 366 Y HA -0.117 4.419 4.550 -0.023 0.000 0.284 366 Y C 2.476 178.306 175.900 -0.116 0.000 1.154 366 Y CA 1.718 59.733 58.100 -0.142 0.000 1.149 366 Y CB -0.825 37.565 38.460 -0.116 0.000 0.976 366 Y HN 0.217 nan 8.280 nan 0.000 0.505 367 G N 0.111 108.825 108.800 -0.144 0.000 2.418 367 G HA2 -0.219 3.727 3.960 -0.023 0.000 0.217 367 G HA3 -0.219 3.727 3.960 -0.023 0.000 0.217 367 G C 1.658 176.419 174.900 -0.232 0.000 1.158 367 G CA 1.196 46.175 45.100 -0.202 0.000 0.771 367 G HN 0.456 nan 8.290 nan 0.000 0.545 368 L N -0.417 120.691 121.223 -0.192 0.000 2.109 368 L HA 0.066 4.392 4.340 -0.023 0.000 0.207 368 L C 2.628 179.342 176.870 -0.260 0.000 1.086 368 L CA 0.257 54.979 54.840 -0.196 0.000 0.760 368 L CB -0.336 41.619 42.059 -0.174 0.000 0.910 368 L HN 0.206 nan 8.230 nan 0.000 0.437 369 L N -0.064 120.965 121.223 -0.324 0.000 2.056 369 L HA -0.153 4.173 4.340 -0.023 0.000 0.207 369 L C 2.666 179.362 176.870 -0.291 0.000 1.078 369 L CA 2.387 57.009 54.840 -0.362 0.000 0.749 369 L CB -0.776 41.065 42.059 -0.362 0.000 0.901 369 L HN 0.396 nan 8.230 nan 0.000 0.433 370 T N -4.635 109.696 114.554 -0.371 0.000 2.995 370 T HA -0.130 4.206 4.350 -0.023 0.000 0.269 370 T C 1.662 176.242 174.700 -0.199 0.000 1.091 370 T CA 1.217 63.125 62.100 -0.321 0.000 1.128 370 T CB -1.136 67.419 68.868 -0.522 0.000 0.891 370 T HN 0.534 nan 8.240 nan 0.000 0.492 371 T N -1.524 112.915 114.554 -0.191 0.000 3.113 371 T HA 0.170 4.506 4.350 -0.023 0.000 0.256 371 T C 0.509 175.154 174.700 -0.092 0.000 1.131 371 T CA -0.021 62.006 62.100 -0.122 0.000 1.074 371 T CB -0.210 68.592 68.868 -0.109 0.000 0.944 371 T HN 0.262 nan 8.240 nan 0.000 0.516 372 E N 0.865 121.001 120.200 -0.106 0.000 2.035 372 E HA 0.689 5.025 4.350 -0.023 0.000 0.271 372 E C 0.843 177.430 176.600 -0.023 0.000 0.953 372 E CA -0.293 56.065 56.400 -0.069 0.000 0.777 372 E CB 0.817 30.452 29.700 -0.107 0.000 1.104 372 E HN 0.272 nan 8.360 nan 0.000 0.408 373 A N 2.821 125.641 122.820 -0.000 0.000 2.067 373 A HA -0.081 4.225 4.320 -0.023 0.000 0.219 373 A C 1.614 179.230 177.584 0.055 0.000 1.158 373 A CA 1.245 53.295 52.037 0.021 0.000 0.661 373 A CB 0.105 19.115 19.000 0.018 0.000 0.801 373 A HN 0.475 nan 8.150 nan 0.000 0.452 374 S N -0.490 115.263 115.700 0.089 0.000 2.605 374 S HA 0.499 4.955 4.470 -0.023 0.000 0.217 374 S C 0.608 175.345 174.600 0.227 0.000 0.958 374 S CA 0.300 58.592 58.200 0.153 0.000 0.919 374 S CB -0.067 63.266 63.200 0.221 0.000 0.780 374 S HN 0.702 nan 8.310 nan 0.000 0.507 375 A N 1.138 124.071 122.820 0.188 0.000 2.337 375 A HA 0.805 5.110 4.320 -0.023 0.000 0.329 375 A C -0.605 177.105 177.584 0.210 0.000 1.146 375 A CA -0.602 51.604 52.037 0.281 0.000 0.800 375 A CB 1.362 20.496 19.000 0.223 0.000 1.220 375 A HN 0.200 nan 8.150 nan 0.000 0.472 376 V N 1.885 121.964 119.914 0.275 0.000 2.914 376 V HA 0.760 4.866 4.120 -0.023 0.000 0.314 376 V C -1.620 174.667 176.094 0.322 0.000 1.084 376 V CA -0.687 61.741 62.300 0.214 0.000 0.963 376 V CB 2.040 33.931 31.823 0.115 0.000 1.025 376 V HN 1.034 nan 8.190 nan 0.000 0.432 377 W N 5.206 126.547 121.300 0.069 0.000 2.551 377 W HA 0.799 5.444 4.660 -0.025 0.000 0.330 377 W C -0.376 176.150 176.519 0.011 0.000 1.063 377 W CA -0.388 56.997 57.345 0.067 0.000 1.222 377 W CB 1.512 30.974 29.460 0.003 0.000 1.349 377 W HN 0.790 nan 8.180 nan 0.000 0.536 378 A N 5.319 127.650 122.820 -0.816 0.000 2.331 378 A HA 0.638 4.944 4.320 -0.023 0.000 0.320 378 A C -0.196 176.453 177.584 -1.558 0.000 1.138 378 A CA -0.545 50.943 52.037 -0.915 0.000 0.790 378 A CB -0.094 18.646 19.000 -0.433 0.000 1.206 378 A HN 1.058 nan 8.150 nan 0.000 0.470 379 C N 0.970 119.390 119.300 -1.466 0.000 2.563 379 C HA 0.472 4.918 4.460 -0.023 0.000 0.358 379 C C 1.013 175.688 174.990 -0.524 0.000 1.336 379 C CA -0.218 58.043 59.018 -1.262 0.000 2.454 379 C CB 0.073 27.209 27.740 -1.007 0.000 2.448 379 C HN 0.831 nan 8.230 nan 0.000 0.670 380 D N -0.080 120.151 120.400 -0.282 0.000 2.178 380 D HA -0.078 4.548 4.640 -0.023 0.000 0.202 380 D C 1.779 178.030 176.300 -0.082 0.000 0.974 380 D CA 0.945 54.872 54.000 -0.121 0.000 0.841 380 D CB -0.272 40.515 40.800 -0.023 0.000 0.953 380 D HN 0.566 nan 8.370 nan 0.000 0.478 381 L N 0.286 121.477 121.223 -0.053 0.000 2.109 381 L HA -0.071 4.255 4.340 -0.023 0.000 0.207 381 L C 2.088 178.937 176.870 -0.036 0.000 1.086 381 L CA 1.283 56.121 54.840 -0.004 0.000 0.760 381 L CB -0.456 41.644 42.059 0.068 0.000 0.910 381 L HN 0.053 nan 8.230 nan 0.000 0.437 382 C N -1.035 118.216 119.300 -0.081 0.000 2.429 382 C HA -0.132 4.314 4.460 -0.023 0.000 0.277 382 C C 2.718 177.650 174.990 -0.097 0.000 1.262 382 C CA 0.838 59.801 59.018 -0.092 0.000 1.733 382 C CB -1.059 26.599 27.740 -0.136 0.000 2.010 382 C HN 0.650 nan 8.230 nan 0.000 0.483 383 L N 1.897 123.043 121.223 -0.128 0.000 2.042 383 L HA -0.156 4.170 4.340 -0.023 0.000 0.210 383 L C 2.450 179.282 176.870 -0.063 0.000 1.076 383 L CA 2.257 57.036 54.840 -0.102 0.000 0.749 383 L CB -0.709 41.281 42.059 -0.115 0.000 0.893 383 L HN 0.218 nan 8.230 nan 0.000 0.432 384 K N -0.448 119.922 120.400 -0.050 0.000 2.103 384 K HA -0.126 4.180 4.320 -0.023 0.000 0.207 384 K C 1.464 178.048 176.600 -0.026 0.000 1.048 384 K CA 2.005 58.274 56.287 -0.030 0.000 0.930 384 K CB -0.525 31.965 32.500 -0.017 0.000 0.716 384 K HN 0.603 nan 8.250 nan 0.000 0.444 385 T N -1.986 112.551 114.554 -0.027 0.000 3.176 385 T HA 0.272 4.608 4.350 -0.023 0.000 0.263 385 T C -0.322 174.361 174.700 -0.028 0.000 1.021 385 T CA -0.557 61.529 62.100 -0.022 0.000 0.905 385 T CB -0.221 68.639 68.868 -0.013 0.000 1.057 385 T HN 0.198 nan 8.240 nan 0.000 0.558 386 K N 1.690 122.067 120.400 -0.038 0.000 3.177 386 K HA -0.142 4.164 4.320 -0.023 0.000 0.266 386 K C -0.305 176.272 176.600 -0.039 0.000 0.937 386 K CA 0.337 56.599 56.287 -0.042 0.000 0.702 386 K CB -0.820 31.659 32.500 -0.034 0.000 1.365 386 K HN 0.498 nan 8.250 nan 0.000 0.466 387 E N 0.028 120.203 120.200 -0.042 0.000 2.442 387 E HA 0.030 4.366 4.350 -0.023 0.000 0.262 387 E C 1.478 178.054 176.600 -0.039 0.000 1.004 387 E CA 1.379 57.758 56.400 -0.035 0.000 0.928 387 E CB 0.669 30.348 29.700 -0.034 0.000 0.937 387 E HN 0.532 nan 8.360 nan 0.000 0.446 388 G N 2.534 111.316 108.800 -0.029 0.000 2.189 388 G HA2 -0.339 3.607 3.960 -0.023 0.000 0.267 388 G HA3 -0.339 3.607 3.960 -0.023 0.000 0.267 388 G C 0.567 175.449 174.900 -0.029 0.000 0.975 388 G CA 0.892 45.975 45.100 -0.029 0.000 0.644 388 G HN 0.685 nan 8.290 nan 0.000 0.537 389 S N 0.000 115.682 115.700 -0.030 0.000 2.498 389 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 389 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 389 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 389 S HN 0.000 nan 8.310 nan 0.000 0.517