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 2v33_1_A DATA FIRST_RESID 292 DATA SEQUENCE EAPTIIDLTc TVATcTHSSD FGGVLTLTYK TNKNGDcSVH SHSNVATLQE DATA SEQUENCE ATAKVKTAGK VTLHFSTASA SPSFVVSLcS ARATcSAScE P 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 292 E HA 0.000 nan 4.350 nan 0.000 0.291 292 E C 0.000 176.599 176.600 -0.001 0.000 1.382 292 E CA 0.000 56.401 56.400 0.001 0.000 0.976 292 E CB 0.000 29.701 29.700 0.002 0.000 0.812 293 A N 2.573 125.391 122.820 -0.004 0.000 2.483 293 A HA 0.458 4.778 4.320 -0.000 0.000 0.238 293 A C -2.125 175.451 177.584 -0.012 0.000 1.070 293 A CA -0.778 51.252 52.037 -0.011 0.000 0.770 293 A CB -0.585 18.407 19.000 -0.013 0.000 1.008 293 A HN 0.460 nan 8.150 nan 0.000 0.497 294 P HA 0.118 nan 4.420 nan 0.000 0.265 294 P C -0.293 176.995 177.300 -0.021 0.000 1.187 294 P CA 0.430 63.520 63.100 -0.017 0.000 0.766 294 P CB 0.302 31.983 31.700 -0.032 0.000 0.820 295 T N 4.299 118.851 114.554 -0.004 0.000 2.743 295 T HA 0.346 4.696 4.350 -0.000 0.000 0.293 295 T C 0.275 174.979 174.700 0.007 0.000 0.945 295 T CA -0.163 61.937 62.100 -0.001 0.000 1.030 295 T CB -0.035 68.838 68.868 0.009 0.000 0.912 295 T HN 0.138 nan 8.240 nan 0.000 0.483 296 I N 4.994 125.556 120.570 -0.013 0.000 2.336 296 I HA 0.476 4.646 4.170 -0.000 0.000 0.292 296 I C 0.084 176.221 176.117 0.033 0.000 0.991 296 I CA -0.719 60.575 61.300 -0.010 0.000 1.227 296 I CB 1.124 39.057 38.000 -0.112 0.000 1.366 296 I HN 0.565 nan 8.210 nan 0.000 0.466 297 I N 4.950 125.571 120.570 0.086 0.000 2.689 297 I HA 0.353 4.523 4.170 -0.000 0.000 0.299 297 I C -0.116 176.053 176.117 0.085 0.000 1.059 297 I CA -0.539 60.801 61.300 0.066 0.000 1.055 297 I CB 1.700 39.733 38.000 0.053 0.000 1.243 297 I HN 0.494 nan 8.210 nan 0.000 0.425 298 D N 2.902 123.334 120.400 0.052 0.000 2.870 298 D HA -0.171 4.469 4.640 -0.000 0.000 0.228 298 D C -0.333 176.005 176.300 0.063 0.000 1.147 298 D CA 0.517 54.544 54.000 0.044 0.000 0.757 298 D CB -0.945 39.873 40.800 0.030 0.000 1.091 298 D HN 0.219 nan 8.370 nan 0.000 0.429 299 L N 0.963 122.227 121.223 0.069 0.000 2.513 299 L HA 0.189 4.529 4.340 -0.000 0.000 0.272 299 L C 0.335 177.225 176.870 0.033 0.000 1.187 299 L CA 1.073 55.959 54.840 0.077 0.000 0.895 299 L CB 0.619 42.701 42.059 0.040 0.000 1.147 299 L HN 0.038 nan 8.230 nan 0.000 0.483 300 T N 3.677 118.252 114.554 0.036 0.000 2.909 300 T HA 0.411 4.761 4.350 -0.000 0.000 0.299 300 T C -1.129 173.564 174.700 -0.012 0.000 1.073 300 T CA -0.549 61.549 62.100 -0.002 0.000 0.999 300 T CB 1.428 70.292 68.868 -0.006 0.000 1.098 300 T HN 0.720 nan 8.240 nan 0.000 0.477 301 c N 2.169 120.738 118.600 -0.051 0.000 2.456 301 c HA 0.856 5.426 4.570 -0.000 0.000 0.325 301 c C -0.416 173.633 174.090 -0.068 0.000 1.217 301 c CA -0.009 56.275 56.329 -0.074 0.000 1.687 301 c CB 0.515 42.931 42.510 -0.156 0.000 2.270 301 c HN 0.966 nan 8.230 nan 0.000 0.499 302 T N 4.296 118.823 114.554 -0.045 0.000 2.881 302 T HA 0.387 4.736 4.350 -0.000 0.000 0.291 302 T C -0.799 173.905 174.700 0.006 0.000 0.990 302 T CA -0.308 61.777 62.100 -0.024 0.000 0.976 302 T CB 1.410 70.274 68.868 -0.008 0.000 0.970 302 T HN 0.545 nan 8.240 nan 0.000 0.438 303 V N 3.396 123.325 119.914 0.025 0.000 2.408 303 V HA 0.403 4.523 4.120 -0.000 0.000 0.267 303 V C 1.265 177.427 176.094 0.114 0.000 1.047 303 V CA -0.117 62.258 62.300 0.126 0.000 0.937 303 V CB 0.655 32.592 31.823 0.190 0.000 0.999 303 V HN 1.141 nan 8.190 nan 0.000 0.472 304 A N 4.693 127.579 122.820 0.111 0.000 1.898 304 A HA 0.175 4.494 4.320 -0.000 0.000 0.214 304 A C 1.083 178.711 177.584 0.073 0.000 1.183 304 A CA 1.343 53.423 52.037 0.070 0.000 0.622 304 A CB 0.033 19.062 19.000 0.049 0.000 0.824 304 A HN 0.818 nan 8.150 nan 0.000 0.444 305 T N -4.422 110.186 114.554 0.089 0.000 2.956 305 T HA 0.496 4.846 4.350 -0.000 0.000 0.312 305 T C -1.191 173.551 174.700 0.070 0.000 1.151 305 T CA -0.559 61.581 62.100 0.065 0.000 1.024 305 T CB 1.139 70.026 68.868 0.032 0.000 1.140 305 T HN 0.505 nan 8.240 nan 0.000 0.473 306 c N 3.589 122.229 118.600 0.067 0.000 2.599 306 c HA 0.821 5.391 4.570 -0.000 0.000 0.354 306 c C -0.307 173.802 174.090 0.031 0.000 1.092 306 c CA -0.064 56.303 56.329 0.064 0.000 1.280 306 c CB 0.115 42.759 42.510 0.224 0.000 1.829 306 c HN 1.264 nan 8.230 nan 0.000 0.454 307 T N 1.915 116.445 114.554 -0.039 0.000 2.809 307 T HA 0.523 4.873 4.350 -0.000 0.000 0.284 307 T C -0.511 174.144 174.700 -0.073 0.000 0.992 307 T CA -0.410 61.641 62.100 -0.081 0.000 0.957 307 T CB 0.518 69.317 68.868 -0.115 0.000 0.942 307 T HN 0.904 nan 8.240 nan 0.000 0.439 308 H N 1.934 121.006 119.070 0.003 0.000 3.089 308 H HA 0.647 5.203 4.556 -0.000 0.000 0.262 308 H C 0.136 175.454 175.328 -0.018 0.000 1.160 308 H CA -0.374 55.677 56.048 0.006 0.000 1.482 308 H CB 0.035 29.818 29.762 0.034 0.000 1.511 308 H HN 0.801 nan 8.280 nan 0.000 0.483 309 S N 1.746 117.441 115.700 -0.009 0.000 2.688 309 S HA 0.279 4.749 4.470 -0.000 0.000 0.275 309 S C 0.845 175.408 174.600 -0.063 0.000 1.175 309 S CA -0.354 57.813 58.200 -0.056 0.000 0.818 309 S CB 0.907 64.044 63.200 -0.105 0.000 1.157 309 S HN 0.694 nan 8.310 nan 0.000 0.482 310 S N -0.148 115.501 115.700 -0.085 0.000 2.489 310 S HA 0.149 4.619 4.470 -0.000 0.000 0.228 310 S C 0.177 174.651 174.600 -0.211 0.000 0.995 310 S CA 0.282 58.412 58.200 -0.118 0.000 0.934 310 S CB -0.610 62.535 63.200 -0.093 0.000 0.771 310 S HN 0.676 nan 8.310 nan 0.000 0.522 311 D N 0.696 120.970 120.400 -0.211 0.000 2.529 311 D HA 0.341 4.981 4.640 -0.000 0.000 0.273 311 D C -0.708 175.394 176.300 -0.331 0.000 1.197 311 D CA -0.764 53.053 54.000 -0.304 0.000 1.070 311 D CB 0.363 41.065 40.800 -0.164 0.000 1.134 311 D HN 0.242 nan 8.370 nan 0.000 0.590 312 F N 0.769 120.673 119.950 -0.075 0.000 2.651 312 F HA 0.232 4.759 4.527 -0.000 0.000 0.347 312 F C 1.673 177.385 175.800 -0.145 0.000 1.284 312 F CA -0.444 57.495 58.000 -0.103 0.000 1.175 312 F CB 0.186 39.156 39.000 -0.051 0.000 1.542 312 F HN 0.321 nan 8.300 nan 0.000 0.661 313 G N 1.716 110.466 108.800 -0.082 0.000 3.042 313 G HA2 0.233 4.193 3.960 -0.000 0.000 0.212 313 G HA3 0.233 4.193 3.960 -0.000 0.000 0.212 313 G C 0.657 175.403 174.900 -0.258 0.000 1.166 313 G CA 0.003 45.026 45.100 -0.129 0.000 0.767 313 G HN 0.697 nan 8.290 nan 0.000 0.546 314 G N -0.421 108.047 108.800 -0.553 0.000 2.379 314 G HA2 0.506 4.466 3.960 -0.000 0.000 0.327 314 G HA3 0.506 4.466 3.960 -0.000 0.000 0.327 314 G C -1.371 173.252 174.900 -0.463 0.000 1.145 314 G CA -0.353 44.097 45.100 -1.083 0.000 0.905 314 G HN 0.134 nan 8.290 nan 0.000 0.466 315 V N 2.571 122.434 119.914 -0.085 0.000 2.588 315 V HA 0.643 4.763 4.120 -0.000 0.000 0.304 315 V C -0.283 175.934 176.094 0.205 0.000 1.042 315 V CA -0.677 61.644 62.300 0.035 0.000 0.877 315 V CB 1.172 32.996 31.823 0.002 0.000 0.996 315 V HN 0.894 nan 8.190 nan 0.000 0.425 316 L N 2.286 123.609 121.223 0.167 0.000 2.371 316 L HA 1.000 5.340 4.340 -0.000 0.000 0.262 316 L C -0.322 176.562 176.870 0.024 0.000 1.006 316 L CA -0.303 54.621 54.840 0.140 0.000 0.818 316 L CB 2.371 44.529 42.059 0.163 0.000 1.354 316 L HN 0.450 nan 8.230 nan 0.000 0.415 317 T N 2.729 117.293 114.554 0.018 0.000 2.824 317 T HA 0.669 5.018 4.350 -0.000 0.000 0.282 317 T C -0.405 174.306 174.700 0.018 0.000 0.993 317 T CA -0.278 61.828 62.100 0.010 0.000 0.967 317 T CB 1.135 70.006 68.868 0.005 0.000 0.960 317 T HN 0.538 nan 8.240 nan 0.000 0.441 318 L N 3.181 124.435 121.223 0.052 0.000 2.282 318 L HA 0.521 4.861 4.340 -0.000 0.000 0.288 318 L C 0.343 177.314 176.870 0.167 0.000 1.033 318 L CA -0.659 54.239 54.840 0.096 0.000 0.807 318 L CB 1.304 43.425 42.059 0.103 0.000 1.209 318 L HN 0.590 nan 8.230 nan 0.000 0.423 319 T N 2.207 116.829 114.554 0.113 0.000 2.855 319 T HA 0.711 5.061 4.350 -0.000 0.000 0.281 319 T C -0.966 173.788 174.700 0.090 0.000 1.007 319 T CA -0.436 61.663 62.100 -0.001 0.000 1.009 319 T CB 1.315 70.153 68.868 -0.051 0.000 0.983 319 T HN 0.512 nan 8.240 nan 0.000 0.455 320 Y N -1.010 119.279 120.300 -0.018 0.000 2.713 320 Y HA 0.674 5.224 4.550 -0.000 0.000 0.335 320 Y C -1.405 174.487 175.900 -0.012 0.000 1.222 320 Y CA -1.600 56.490 58.100 -0.016 0.000 1.061 320 Y CB 1.038 39.489 38.460 -0.016 0.000 1.314 320 Y HN 0.330 nan 8.280 nan 0.000 0.453 321 K N 0.751 121.227 120.400 0.126 0.000 2.156 321 K HA 0.725 5.045 4.320 -0.000 0.000 0.254 321 K C -1.044 175.704 176.600 0.247 0.000 0.950 321 K CA -0.935 55.405 56.287 0.089 0.000 0.849 321 K CB 2.161 34.685 32.500 0.040 0.000 1.100 321 K HN 0.812 nan 8.250 nan 0.000 0.434 322 T N 0.028 114.700 114.554 0.197 0.000 2.883 322 T HA 0.137 4.487 4.350 -0.000 0.000 0.301 322 T C 0.385 175.138 174.700 0.089 0.000 1.158 322 T CA -0.779 61.422 62.100 0.168 0.000 1.007 322 T CB 0.907 69.911 68.868 0.226 0.000 1.186 322 T HN 0.749 nan 8.240 nan 0.000 0.499 323 N N 2.189 120.925 118.700 0.060 0.000 2.354 323 N HA 0.049 4.789 4.740 -0.000 0.000 0.179 323 N C 0.211 175.743 175.510 0.035 0.000 1.021 323 N CA 0.501 53.574 53.050 0.038 0.000 0.887 323 N CB -0.122 38.380 38.487 0.026 0.000 0.974 323 N HN 0.828 nan 8.380 nan 0.000 0.437 324 K N -1.469 118.956 120.400 0.042 0.000 2.597 324 K HA 0.343 4.663 4.320 -0.000 0.000 0.282 324 K C -1.592 175.033 176.600 0.042 0.000 0.975 324 K CA -0.852 55.456 56.287 0.035 0.000 0.867 324 K CB 0.670 33.183 32.500 0.021 0.000 1.465 324 K HN -0.320 nan 8.250 nan 0.000 0.417 325 N N -0.240 118.482 118.700 0.036 0.000 2.441 325 N HA 0.510 5.250 4.740 -0.000 0.000 0.251 325 N C -0.129 175.391 175.510 0.018 0.000 1.242 325 N CA 0.968 54.038 53.050 0.034 0.000 0.898 325 N CB 1.246 39.750 38.487 0.028 0.000 1.100 325 N HN 0.868 nan 8.380 nan 0.000 0.443 326 G N 0.175 108.981 108.800 0.009 0.000 2.349 326 G HA2 0.155 4.115 3.960 -0.000 0.000 0.294 326 G HA3 0.155 4.115 3.960 -0.000 0.000 0.294 326 G C -1.967 172.923 174.900 -0.017 0.000 1.380 326 G CA -0.743 44.354 45.100 -0.004 0.000 0.811 326 G HN 0.387 nan 8.290 nan 0.000 0.519 327 D N -0.540 119.847 120.400 -0.021 0.000 2.210 327 D HA 0.533 5.173 4.640 -0.000 0.000 0.249 327 D C -0.434 175.837 176.300 -0.047 0.000 1.078 327 D CA 0.281 54.262 54.000 -0.031 0.000 0.875 327 D CB 1.710 42.496 40.800 -0.022 0.000 1.175 327 D HN 0.406 nan 8.370 nan 0.000 0.440 328 c N 1.363 119.921 118.600 -0.070 0.000 2.498 328 c HA 0.404 4.974 4.570 -0.000 0.000 0.316 328 c C 0.579 174.608 174.090 -0.102 0.000 1.209 328 c CA -0.815 55.462 56.329 -0.087 0.000 1.518 328 c CB 1.150 43.582 42.510 -0.129 0.000 2.147 328 c HN 0.703 nan 8.230 nan 0.000 0.483 329 S N 1.953 117.591 115.700 -0.104 0.000 2.576 329 S HA 0.557 5.027 4.470 -0.000 0.000 0.276 329 S C -0.352 174.075 174.600 -0.288 0.000 1.339 329 S CA -0.436 57.640 58.200 -0.207 0.000 1.039 329 S CB 0.609 63.705 63.200 -0.173 0.000 0.902 329 S HN 1.217 nan 8.310 nan 0.000 0.516 330 V N 0.577 120.243 119.914 -0.414 0.000 2.604 330 V HA 0.784 4.904 4.120 -0.000 0.000 0.305 330 V C -0.992 174.803 176.094 -0.499 0.000 1.043 330 V CA -0.794 61.311 62.300 -0.325 0.000 0.888 330 V CB 0.780 32.505 31.823 -0.163 0.000 0.995 330 V HN 1.077 nan 8.190 nan 0.000 0.429 331 H N 1.551 120.606 119.070 -0.025 0.000 2.961 331 H HA 0.826 5.381 4.556 -0.000 0.000 0.371 331 H C -0.819 174.465 175.328 -0.073 0.000 1.190 331 H CA -0.425 55.579 56.048 -0.073 0.000 1.138 331 H CB 2.207 31.950 29.762 -0.031 0.000 1.816 331 H HN 0.903 nan 8.280 nan 0.000 0.551 332 S N 1.169 116.844 115.700 -0.042 0.000 2.614 332 S HA 0.230 4.699 4.470 -0.000 0.000 0.275 332 S C -1.711 172.752 174.600 -0.228 0.000 1.161 332 S CA -0.717 57.469 58.200 -0.024 0.000 0.969 332 S CB 0.522 63.776 63.200 0.091 0.000 1.059 332 S HN 0.656 nan 8.310 nan 0.000 0.482 333 H N 2.685 121.804 119.070 0.080 0.000 2.700 333 H HA 0.481 5.037 4.556 -0.000 0.000 0.269 333 H C -0.456 174.901 175.328 0.047 0.000 1.222 333 H CA -0.230 55.846 56.048 0.047 0.000 1.254 333 H CB 0.992 30.767 29.762 0.021 0.000 1.413 333 H HN 0.441 nan 8.280 nan 0.000 0.507 334 S N 2.233 117.988 115.700 0.092 0.000 2.547 334 S HA 0.158 4.628 4.470 -0.000 0.000 0.281 334 S C 0.624 175.247 174.600 0.038 0.000 1.118 334 S CA -0.829 57.413 58.200 0.069 0.000 0.947 334 S CB 0.934 64.165 63.200 0.051 0.000 1.053 334 S HN 0.484 nan 8.310 nan 0.000 0.482 335 N N 2.854 121.579 118.700 0.042 0.000 2.571 335 N HA 0.033 4.773 4.740 -0.000 0.000 0.189 335 N C 1.030 176.548 175.510 0.013 0.000 1.154 335 N CA 0.592 53.658 53.050 0.028 0.000 0.907 335 N CB 0.207 38.712 38.487 0.029 0.000 0.977 335 N HN 0.403 nan 8.380 nan 0.000 0.449 336 V N -1.014 118.902 119.914 0.004 0.000 3.484 336 V HA 0.414 4.534 4.120 -0.000 0.000 0.252 336 V C 0.420 176.476 176.094 -0.062 0.000 1.282 336 V CA 0.374 62.673 62.300 -0.001 0.000 1.104 336 V CB 0.613 32.463 31.823 0.045 0.000 0.868 336 V HN 0.189 nan 8.190 nan 0.000 0.457 337 A N -0.572 122.137 122.820 -0.185 0.000 2.498 337 A HA 0.784 5.104 4.320 -0.000 0.000 0.298 337 A C -0.611 176.830 177.584 -0.239 0.000 1.075 337 A CA -0.318 51.512 52.037 -0.344 0.000 0.714 337 A CB 1.765 20.058 19.000 -1.178 0.000 1.299 337 A HN 0.095 nan 8.150 nan 0.000 0.407 338 T N 2.036 116.540 114.554 -0.084 0.000 2.841 338 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 338 T C -0.340 174.444 174.700 0.141 0.000 0.991 338 T CA -0.279 61.837 62.100 0.028 0.000 0.966 338 T CB 0.744 69.674 68.868 0.102 0.000 0.962 338 T HN 0.490 nan 8.240 nan 0.000 0.438 339 L N 2.903 124.170 121.223 0.073 0.000 2.397 339 L HA 0.305 4.645 4.340 -0.000 0.000 0.271 339 L C 2.070 178.950 176.870 0.017 0.000 1.148 339 L CA -0.386 54.501 54.840 0.078 0.000 0.825 339 L CB 0.893 42.967 42.059 0.024 0.000 1.117 339 L HN 0.777 nan 8.230 nan 0.000 0.456 340 Q N 1.492 121.127 119.800 -0.275 0.000 2.046 340 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 340 Q C -0.009 175.849 176.000 -0.237 0.000 0.975 340 Q CA 1.128 56.546 55.803 -0.642 0.000 0.836 340 Q CB 0.374 28.372 28.738 -1.233 0.000 0.896 340 Q HN 0.623 nan 8.270 nan 0.000 0.428 341 E N -1.283 118.832 120.200 -0.142 0.000 2.319 341 E HA 0.287 4.637 4.350 -0.000 0.000 0.268 341 E C -0.281 176.272 176.600 -0.078 0.000 1.050 341 E CA 0.409 56.757 56.400 -0.086 0.000 0.878 341 E CB 1.453 31.121 29.700 -0.053 0.000 1.066 341 E HN 0.326 nan 8.360 nan 0.000 0.406 342 A N 1.518 124.292 122.820 -0.077 0.000 2.108 342 A HA 0.221 4.541 4.320 -0.000 0.000 0.206 342 A C 0.297 177.792 177.584 -0.149 0.000 1.212 342 A CA 0.443 52.419 52.037 -0.103 0.000 0.843 342 A CB 0.468 19.439 19.000 -0.047 0.000 0.902 342 A HN 0.475 nan 8.150 nan 0.000 0.477 343 T N -0.537 113.956 114.554 -0.102 0.000 2.923 343 T HA 0.671 5.021 4.350 -0.000 0.000 0.311 343 T C -0.833 173.826 174.700 -0.069 0.000 1.183 343 T CA 0.133 62.177 62.100 -0.093 0.000 1.020 343 T CB 1.791 70.623 68.868 -0.061 0.000 1.165 343 T HN 0.739 nan 8.240 nan 0.000 0.482 344 A N 1.968 124.746 122.820 -0.070 0.000 2.435 344 A HA 0.781 5.101 4.320 -0.000 0.000 0.304 344 A C -0.900 176.660 177.584 -0.040 0.000 1.064 344 A CA -0.963 51.045 52.037 -0.049 0.000 0.727 344 A CB 1.206 20.170 19.000 -0.059 0.000 1.284 344 A HN 0.530 nan 8.150 nan 0.000 0.415 345 K N 2.047 122.438 120.400 -0.015 0.000 2.231 345 K HA 0.311 4.631 4.320 -0.000 0.000 0.275 345 K C -0.527 176.082 176.600 0.014 0.000 1.105 345 K CA -0.158 56.128 56.287 -0.002 0.000 0.931 345 K CB 0.865 33.370 32.500 0.008 0.000 1.296 345 K HN 0.425 nan 8.250 nan 0.000 0.446 346 V N 4.547 124.459 119.914 -0.004 0.000 2.555 346 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 346 V C 0.479 176.629 176.094 0.092 0.000 1.044 346 V CA -0.025 62.291 62.300 0.026 0.000 1.026 346 V CB 0.669 32.434 31.823 -0.096 0.000 0.981 346 V HN 0.466 nan 8.190 nan 0.000 0.480 347 K N 2.283 122.791 120.400 0.180 0.000 2.340 347 K HA 0.412 4.731 4.320 -0.000 0.000 0.244 347 K C 1.135 177.827 176.600 0.153 0.000 0.973 347 K CA -0.330 56.034 56.287 0.128 0.000 0.828 347 K CB 1.635 34.182 32.500 0.079 0.000 1.226 347 K HN 0.742 nan 8.250 nan 0.000 0.437 348 T N -2.026 112.577 114.554 0.081 0.000 2.962 348 T HA -0.101 4.249 4.350 -0.000 0.000 0.270 348 T C 1.736 176.423 174.700 -0.023 0.000 1.088 348 T CA 1.129 63.259 62.100 0.050 0.000 1.127 348 T CB -0.110 68.776 68.868 0.030 0.000 0.883 348 T HN 0.519 nan 8.240 nan 0.000 0.493 349 A N 1.477 124.277 122.820 -0.032 0.000 2.131 349 A HA 0.387 4.706 4.320 -0.000 0.000 0.220 349 A C 2.190 179.660 177.584 -0.189 0.000 1.158 349 A CA 1.156 53.146 52.037 -0.078 0.000 0.665 349 A CB -1.362 17.611 19.000 -0.045 0.000 0.795 349 A HN 1.542 nan 8.150 nan 0.000 0.460 350 G N -1.760 106.840 108.800 -0.333 0.000 2.132 350 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.228 350 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.228 350 G C -0.031 174.303 174.900 -0.944 0.000 1.000 350 G CA 0.475 45.029 45.100 -0.911 0.000 0.693 350 G HN 0.613 nan 8.290 nan 0.000 0.515 351 K N -0.709 119.464 120.400 -0.378 0.000 2.464 351 K HA 0.686 5.006 4.320 -0.000 0.000 0.253 351 K C -0.985 175.718 176.600 0.171 0.000 0.933 351 K CA -0.826 55.422 56.287 -0.066 0.000 0.801 351 K CB 3.197 35.658 32.500 -0.065 0.000 1.271 351 K HN 0.071 nan 8.250 nan 0.000 0.430 352 V N 1.801 121.851 119.914 0.227 0.000 2.638 352 V HA 0.376 4.496 4.120 -0.000 0.000 0.306 352 V C -0.717 175.412 176.094 0.058 0.000 1.052 352 V CA -0.651 61.735 62.300 0.143 0.000 0.885 352 V CB 2.327 34.227 31.823 0.128 0.000 0.999 352 V HN 0.787 nan 8.190 nan 0.000 0.424 353 T N 6.540 121.102 114.554 0.015 0.000 2.794 353 T HA 0.743 5.093 4.350 -0.000 0.000 0.280 353 T C -0.471 174.162 174.700 -0.112 0.000 0.987 353 T CA -0.231 61.836 62.100 -0.056 0.000 0.993 353 T CB 0.791 69.622 68.868 -0.062 0.000 0.939 353 T HN 0.353 nan 8.240 nan 0.000 0.449 354 L N 2.624 123.740 121.223 -0.179 0.000 2.309 354 L HA 0.656 4.996 4.340 -0.000 0.000 0.261 354 L C -0.734 175.933 176.870 -0.338 0.000 1.021 354 L CA -1.234 53.513 54.840 -0.156 0.000 0.823 354 L CB 2.024 44.083 42.059 0.000 0.000 1.366 354 L HN 0.679 nan 8.230 nan 0.000 0.423 355 H N 0.413 119.503 119.070 0.033 0.000 2.679 355 H HA 0.745 5.300 4.556 -0.000 0.000 0.367 355 H C -1.111 174.272 175.328 0.092 0.000 1.162 355 H CA -0.568 55.489 56.048 0.015 0.000 1.181 355 H CB 2.067 31.725 29.762 -0.172 0.000 1.693 355 H HN 0.431 nan 8.280 nan 0.000 0.538 356 F N -1.547 118.503 119.950 0.167 0.000 2.711 356 F HA 0.727 5.253 4.527 -0.000 0.000 0.313 356 F C -0.879 175.131 175.800 0.350 0.000 1.141 356 F CA -1.020 57.100 58.000 0.201 0.000 0.941 356 F CB 1.640 40.645 39.000 0.008 0.000 1.349 356 F HN 0.509 nan 8.300 nan 0.000 0.464 357 S N 0.347 116.283 115.700 0.394 0.000 2.536 357 S HA 0.782 5.252 4.470 -0.000 0.000 0.298 357 S C -1.190 173.505 174.600 0.157 0.000 1.083 357 S CA -0.174 58.096 58.200 0.118 0.000 0.995 357 S CB 1.834 65.002 63.200 -0.053 0.000 1.058 357 S HN 1.104 nan 8.310 nan 0.000 0.488 358 T N 1.700 116.319 114.554 0.108 0.000 2.923 358 T HA 0.655 5.005 4.350 -0.000 0.000 0.311 358 T C 0.003 174.767 174.700 0.106 0.000 1.183 358 T CA 0.068 62.244 62.100 0.128 0.000 1.020 358 T CB 1.322 70.337 68.868 0.244 0.000 1.165 358 T HN 0.832 nan 8.240 nan 0.000 0.482 359 A N 2.479 125.339 122.820 0.068 0.000 2.387 359 A HA 0.551 4.871 4.320 -0.000 0.000 0.234 359 A C 0.946 178.523 177.584 -0.012 0.000 1.253 359 A CA -0.079 51.992 52.037 0.056 0.000 0.894 359 A CB -0.063 18.952 19.000 0.025 0.000 0.963 359 A HN 0.649 nan 8.150 nan 0.000 0.508 360 S N -1.003 114.700 115.700 0.006 0.000 2.565 360 S HA 0.584 5.054 4.470 -0.000 0.000 0.290 360 S C 0.980 175.520 174.600 -0.099 0.000 1.150 360 S CA 0.088 58.254 58.200 -0.057 0.000 1.058 360 S CB 1.483 64.695 63.200 0.021 0.000 1.032 360 S HN 0.656 nan 8.310 nan 0.000 0.510 361 A N 2.381 125.078 122.820 -0.204 0.000 2.218 361 A HA 0.240 4.560 4.320 -0.000 0.000 0.209 361 A C 1.095 178.703 177.584 0.040 0.000 1.168 361 A CA 0.654 52.633 52.037 -0.098 0.000 0.804 361 A CB -0.239 18.669 19.000 -0.152 0.000 0.834 361 A HN 1.144 nan 8.150 nan 0.000 0.482 362 S N 0.096 115.819 115.700 0.038 0.000 2.617 362 S HA 0.345 4.815 4.470 -0.000 0.000 0.237 362 S C -2.786 171.870 174.600 0.094 0.000 1.142 362 S CA -1.133 57.105 58.200 0.064 0.000 1.167 362 S CB 0.093 63.313 63.200 0.034 0.000 1.068 362 S HN 0.247 nan 8.310 nan 0.000 0.470 363 P HA 0.337 nan 4.420 nan 0.000 0.271 363 P C -0.453 176.972 177.300 0.209 0.000 1.216 363 P CA 0.171 63.400 63.100 0.214 0.000 0.776 363 P CB 1.298 33.196 31.700 0.330 0.000 0.881 364 S N 2.452 118.275 115.700 0.205 0.000 2.575 364 S HA 0.789 5.259 4.470 -0.000 0.000 0.278 364 S C -1.335 173.375 174.600 0.183 0.000 1.139 364 S CA -0.668 57.579 58.200 0.079 0.000 0.954 364 S CB 0.060 63.264 63.200 0.007 0.000 1.054 364 S HN 0.359 nan 8.310 nan 0.000 0.483 365 F N 1.694 121.593 119.950 -0.085 0.000 2.628 365 F HA 0.720 5.247 4.527 -0.000 0.000 0.309 365 F C -1.208 174.547 175.800 -0.075 0.000 1.108 365 F CA -1.249 56.705 58.000 -0.077 0.000 0.971 365 F CB 0.778 39.715 39.000 -0.106 0.000 1.279 365 F HN 0.202 nan 8.300 nan 0.000 0.441 366 V N 3.569 123.522 119.914 0.066 0.000 2.461 366 V HA 0.469 4.589 4.120 -0.000 0.000 0.275 366 V C -0.152 175.979 176.094 0.060 0.000 1.047 366 V CA -0.587 61.712 62.300 -0.001 0.000 0.955 366 V CB 1.231 33.072 31.823 0.029 0.000 0.988 366 V HN 0.703 nan 8.190 nan 0.000 0.471 367 V N 4.720 124.630 119.914 -0.006 0.000 2.513 367 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 367 V C 0.219 176.324 176.094 0.019 0.000 1.035 367 V CA -0.462 61.858 62.300 0.034 0.000 0.889 367 V CB 2.201 34.027 31.823 0.004 0.000 0.988 367 V HN 0.993 nan 8.190 nan 0.000 0.440 368 S N 4.922 120.651 115.700 0.049 0.000 2.565 368 S HA 0.810 5.280 4.470 -0.000 0.000 0.290 368 S C -0.887 173.702 174.600 -0.018 0.000 1.150 368 S CA -0.677 57.545 58.200 0.037 0.000 1.058 368 S CB 1.770 65.034 63.200 0.106 0.000 1.032 368 S HN 0.591 nan 8.310 nan 0.000 0.510 369 L N 3.294 124.487 121.223 -0.050 0.000 2.372 369 L HA 0.550 4.889 4.340 -0.000 0.000 0.273 369 L C 0.220 177.030 176.870 -0.100 0.000 0.989 369 L CA 0.050 54.823 54.840 -0.111 0.000 0.841 369 L CB -0.071 41.879 42.059 -0.182 0.000 1.225 369 L HN 1.172 nan 8.230 nan 0.000 0.414 370 c N 1.459 120.011 118.600 -0.081 0.000 0.168 370 c HA -0.322 4.248 4.570 -0.000 0.000 0.017 370 c C 2.232 176.320 174.090 -0.003 0.000 0.171 370 c CA 1.184 57.488 56.329 -0.042 0.000 0.499 370 c CB -1.780 40.691 42.510 -0.066 0.000 3.212 370 c HN 1.065 nan 8.230 nan 0.000 1.118 371 S N 1.722 117.417 115.700 -0.008 0.000 2.558 371 S HA 0.493 4.963 4.470 -0.000 0.000 0.217 371 S C 0.295 174.898 174.600 0.004 0.000 0.975 371 S CA 0.942 59.147 58.200 0.008 0.000 0.912 371 S CB -0.168 63.035 63.200 0.006 0.000 0.776 371 S HN 1.761 nan 8.310 nan 0.000 0.526 372 A N 1.776 124.589 122.820 -0.013 0.000 2.340 372 A HA 0.715 5.035 4.320 -0.000 0.000 0.268 372 A C 0.214 177.795 177.584 -0.006 0.000 1.100 372 A CA -0.724 51.306 52.037 -0.012 0.000 0.803 372 A CB 0.500 19.486 19.000 -0.024 0.000 1.043 372 A HN 0.525 nan 8.150 nan 0.000 0.488 373 R N 0.287 120.786 120.500 -0.002 0.000 2.628 373 R HA 0.673 5.013 4.340 -0.000 0.000 0.288 373 R C -0.955 175.336 176.300 -0.015 0.000 0.980 373 R CA -0.391 55.709 56.100 -0.001 0.000 0.891 373 R CB 2.412 32.719 30.300 0.011 0.000 1.188 373 R HN 0.904 nan 8.270 nan 0.000 0.450 374 A N 1.434 124.234 122.820 -0.033 0.000 2.515 374 A HA 0.552 4.872 4.320 -0.000 0.000 0.298 374 A C -0.704 176.818 177.584 -0.104 0.000 1.059 374 A CA -0.677 51.325 52.037 -0.057 0.000 0.698 374 A CB 1.921 20.889 19.000 -0.053 0.000 1.289 374 A HN 0.526 nan 8.150 nan 0.000 0.404 375 T N 1.354 115.836 114.554 -0.121 0.000 2.794 375 T HA 0.390 4.740 4.350 -0.000 0.000 0.296 375 T C -0.213 174.310 174.700 -0.295 0.000 0.949 375 T CA 0.204 62.189 62.100 -0.191 0.000 1.101 375 T CB -0.139 68.649 68.868 -0.133 0.000 0.905 375 T HN 0.627 nan 8.240 nan 0.000 0.516 376 c N 3.735 122.002 118.600 -0.554 0.000 2.295 376 c HA 0.729 5.299 4.570 -0.000 0.000 0.331 376 c C 0.583 174.260 174.090 -0.687 0.000 1.280 376 c CA -0.620 55.267 56.329 -0.737 0.000 1.746 376 c CB 0.136 41.849 42.510 -1.327 0.000 2.328 376 c HN 0.897 nan 8.230 nan 0.000 0.521 377 S N 1.360 116.850 115.700 -0.349 0.000 2.549 377 S HA 0.938 5.408 4.470 -0.000 0.000 0.280 377 S C -0.753 173.820 174.600 -0.046 0.000 1.109 377 S CA -0.480 57.621 58.200 -0.166 0.000 0.905 377 S CB 1.898 65.037 63.200 -0.101 0.000 1.081 377 S HN 1.120 nan 8.310 nan 0.000 0.477 378 A N 1.255 124.105 122.820 0.049 0.000 2.604 378 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 378 A C -1.038 176.614 177.584 0.113 0.000 1.067 378 A CA -0.699 51.400 52.037 0.104 0.000 0.683 378 A CB 1.375 20.498 19.000 0.204 0.000 1.281 378 A HN 0.568 nan 8.150 nan 0.000 0.407 379 S N 0.512 116.271 115.700 0.098 0.000 2.422 379 S HA 0.490 4.960 4.470 -0.000 0.000 0.298 379 S C 0.148 174.824 174.600 0.127 0.000 1.118 379 S CA -0.463 57.796 58.200 0.099 0.000 1.083 379 S CB 0.051 63.292 63.200 0.069 0.000 0.971 379 S HN 0.784 nan 8.310 nan 0.000 0.478 380 c N 2.906 121.604 118.600 0.163 0.000 2.596 380 c HA 0.710 5.279 4.570 -0.000 0.000 0.372 380 c C 0.475 174.670 174.090 0.176 0.000 1.881 380 c CA -0.766 55.678 56.329 0.191 0.000 1.902 380 c CB -0.004 42.669 42.510 0.272 0.000 1.922 380 c HN 0.742 nan 8.230 nan 0.000 0.495 381 E N 0.385 120.670 120.200 0.142 0.000 2.383 381 E HA 0.499 4.849 4.350 -0.000 0.000 0.275 381 E C -2.609 173.902 176.600 -0.149 0.000 0.918 381 E CA -1.229 55.207 56.400 0.061 0.000 0.764 381 E CB 1.475 31.184 29.700 0.015 0.000 1.252 381 E HN 0.380 nan 8.360 nan 0.000 0.449 382 P HA 0.000 nan 4.420 nan 0.000 0.216 382 P CA 0.000 62.843 63.100 -0.429 0.000 0.800 382 P CB 0.000 31.628 31.700 -0.119 0.000 0.726