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 3bzo_1_B DATA FIRST_RESID 264 DATA SEQUENCE THIAICLYYK LGETPLPLVI ETGKDAKALQ IIKLAELYDI PVIEDIPLAR DATA SEQUENCE SLYKNIHKGQ YITEDFFEPV AQLIRIAIDL DY 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 264 T HA 0.000 nan 4.350 nan 0.000 0.228 264 T C 0.000 174.702 174.700 0.003 0.000 1.109 264 T CA 0.000 62.123 62.100 0.039 0.000 1.349 264 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 265 H N 2.682 121.700 119.070 -0.087 0.000 2.652 265 H HA 0.688 5.241 4.556 -0.005 0.000 0.349 265 H C 0.666 175.899 175.328 -0.160 0.000 1.099 265 H CA -0.449 55.542 56.048 -0.095 0.000 1.417 265 H CB 0.442 30.165 29.762 -0.065 0.000 1.457 265 H HN 0.662 nan 8.280 nan 0.000 0.568 266 I N -0.668 119.851 120.570 -0.085 0.000 2.769 266 I HA 0.853 5.017 4.170 -0.010 0.000 0.298 266 I C -1.077 174.995 176.117 -0.075 0.000 1.128 266 I CA -1.310 59.872 61.300 -0.197 0.000 1.031 266 I CB 2.498 40.246 38.000 -0.420 0.000 1.235 266 I HN 0.594 nan 8.210 nan 0.000 0.423 267 A N 6.154 128.952 122.820 -0.036 0.000 2.455 267 A HA 0.849 5.163 4.320 -0.010 0.000 0.300 267 A C -1.174 176.455 177.584 0.075 0.000 1.040 267 A CA -0.495 51.558 52.037 0.027 0.000 0.697 267 A CB 1.609 20.631 19.000 0.037 0.000 1.265 267 A HN 0.581 nan 8.150 nan 0.000 0.407 268 I N 1.404 122.019 120.570 0.076 0.000 2.418 268 I HA 0.307 4.471 4.170 -0.010 0.000 0.287 268 I C -0.698 175.459 176.117 0.067 0.000 1.008 268 I CA -0.494 60.858 61.300 0.086 0.000 1.104 268 I CB 0.954 38.997 38.000 0.072 0.000 1.264 268 I HN 0.597 nan 8.210 nan 0.000 0.438 269 C N 7.330 126.670 119.300 0.067 0.000 2.255 269 C HA 0.589 5.043 4.460 -0.010 0.000 0.326 269 C C 0.487 175.526 174.990 0.083 0.000 1.258 269 C CA -0.632 58.428 59.018 0.071 0.000 1.676 269 C CB 0.075 27.852 27.740 0.062 0.000 2.314 269 C HN 0.533 nan 8.230 nan 0.000 0.509 270 L N 3.427 124.712 121.223 0.102 0.000 2.309 270 L HA 0.499 4.833 4.340 -0.010 0.000 0.282 270 L C -0.543 176.456 176.870 0.215 0.000 1.036 270 L CA -0.490 54.428 54.840 0.130 0.000 0.806 270 L CB 1.010 43.127 42.059 0.098 0.000 1.220 270 L HN 0.669 nan 8.230 nan 0.000 0.429 271 Y N 3.503 123.856 120.300 0.088 0.000 2.361 271 Y HA 0.454 4.998 4.550 -0.010 0.000 0.337 271 Y C -1.611 174.410 175.900 0.202 0.000 0.965 271 Y CA -0.792 57.370 58.100 0.103 0.000 1.091 271 Y CB 1.419 39.913 38.460 0.056 0.000 1.182 271 Y HN 0.517 nan 8.280 nan 0.000 0.450 272 Y N 6.688 126.727 120.300 -0.435 0.000 2.386 272 Y HA 0.447 4.991 4.550 -0.010 0.000 0.334 272 Y C -1.548 174.035 175.900 -0.528 0.000 1.002 272 Y CA -0.957 56.889 58.100 -0.424 0.000 1.068 272 Y CB 1.241 39.603 38.460 -0.164 0.000 1.203 272 Y HN 0.620 nan 8.280 nan 0.000 0.443 273 K N 7.277 127.038 120.400 -1.065 0.000 2.579 273 K HA 0.334 4.648 4.320 -0.010 0.000 0.250 273 K C -1.715 174.412 176.600 -0.789 0.000 0.952 273 K CA -0.930 54.895 56.287 -0.768 0.000 0.857 273 K CB 1.222 33.420 32.500 -0.502 0.000 1.123 273 K HN 0.729 nan 8.250 nan 0.000 0.433 274 L N 4.134 124.943 121.223 -0.690 0.000 2.540 274 L HA 0.162 4.495 4.340 -0.010 0.000 0.276 274 L C 1.106 177.820 176.870 -0.261 0.000 1.212 274 L CA 2.406 56.973 54.840 -0.455 0.000 0.893 274 L CB 0.476 42.402 42.059 -0.222 0.000 1.138 274 L HN 0.999 nan 8.230 nan 0.000 0.491 275 G N 2.471 111.157 108.800 -0.190 0.000 2.317 275 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.227 275 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.227 275 G C 0.888 175.731 174.900 -0.094 0.000 1.042 275 G CA 0.511 45.544 45.100 -0.111 0.000 0.623 275 G HN 0.705 nan 8.290 nan 0.000 0.509 276 E N 0.624 120.746 120.200 -0.130 0.000 2.110 276 E HA 0.164 4.508 4.350 -0.010 0.000 0.194 276 E C 1.213 177.796 176.600 -0.028 0.000 0.944 276 E CA 0.936 57.302 56.400 -0.057 0.000 0.899 276 E CB 0.177 29.861 29.700 -0.025 0.000 0.907 276 E HN 0.547 nan 8.360 nan 0.000 0.473 277 T N 1.052 115.557 114.554 -0.082 0.000 2.761 277 T HA 0.224 4.568 4.350 -0.010 0.000 0.296 277 T C -1.815 172.903 174.700 0.030 0.000 0.934 277 T CA -1.605 60.536 62.100 0.068 0.000 1.091 277 T CB 1.384 70.316 68.868 0.108 0.000 0.896 277 T HN 0.042 nan 8.240 nan 0.000 0.515 278 P HA 0.123 nan 4.420 nan 0.000 0.221 278 P C 0.077 177.337 177.300 -0.067 0.000 1.150 278 P CA 0.472 63.507 63.100 -0.108 0.000 0.800 278 P CB 0.358 31.906 31.700 -0.252 0.000 0.787 279 L N -1.503 119.676 121.223 -0.073 0.000 2.415 279 L HA 0.485 4.819 4.340 -0.010 0.000 0.256 279 L C -2.717 174.325 176.870 0.286 0.000 1.010 279 L CA -2.993 51.844 54.840 -0.006 0.000 0.826 279 L CB 2.550 44.545 42.059 -0.106 0.000 1.405 279 L HN -0.414 nan 8.230 nan 0.000 0.410 280 P HA 0.058 nan 4.420 nan 0.000 0.265 280 P C -1.188 176.291 177.300 0.298 0.000 1.187 280 P CA -0.017 63.196 63.100 0.189 0.000 0.766 280 P CB 0.480 32.173 31.700 -0.011 0.000 0.820 281 L N 4.681 126.060 121.223 0.261 0.000 2.346 281 L HA 0.385 4.719 4.340 -0.010 0.000 0.276 281 L C -0.939 175.987 176.870 0.093 0.000 1.006 281 L CA -0.618 54.304 54.840 0.137 0.000 0.817 281 L CB 2.040 44.170 42.059 0.119 0.000 1.272 281 L HN 0.020 nan 8.230 nan 0.000 0.421 282 V N 7.109 127.031 119.914 0.012 0.000 2.372 282 V HA 0.174 4.288 4.120 -0.010 0.000 0.261 282 V C 1.123 177.215 176.094 -0.003 0.000 1.055 282 V CA 0.314 62.620 62.300 0.010 0.000 0.930 282 V CB 0.694 32.502 31.823 -0.025 0.000 1.031 282 V HN 0.847 nan 8.190 nan 0.000 0.479 283 I N 2.593 123.179 120.570 0.026 0.000 3.035 283 I HA 0.231 4.395 4.170 -0.010 0.000 0.271 283 I C 0.582 176.692 176.117 -0.011 0.000 1.190 283 I CA 0.782 62.078 61.300 -0.007 0.000 1.472 283 I CB 0.476 38.460 38.000 -0.027 0.000 1.116 283 I HN 0.548 nan 8.210 nan 0.000 0.443 284 E N 0.660 120.868 120.200 0.013 0.000 2.366 284 E HA 0.356 4.700 4.350 -0.010 0.000 0.278 284 E C -0.995 175.636 176.600 0.052 0.000 0.923 284 E CA -0.305 56.109 56.400 0.023 0.000 0.761 284 E CB 2.200 31.913 29.700 0.023 0.000 1.231 284 E HN 0.110 nan 8.360 nan 0.000 0.443 285 T N -1.753 112.844 114.554 0.072 0.000 2.883 285 T HA 0.897 5.241 4.350 -0.010 0.000 0.296 285 T C -0.052 174.739 174.700 0.152 0.000 1.117 285 T CA -0.838 61.348 62.100 0.144 0.000 1.006 285 T CB 2.285 71.271 68.868 0.196 0.000 1.191 285 T HN 0.499 nan 8.240 nan 0.000 0.508 286 G N 0.751 109.657 108.800 0.177 0.000 2.720 286 G HA2 0.641 4.595 3.960 -0.010 0.000 0.295 286 G HA3 0.641 4.595 3.960 -0.010 0.000 0.295 286 G C -1.677 173.233 174.900 0.016 0.000 1.437 286 G CA -1.135 44.031 45.100 0.111 0.000 0.886 286 G HN 0.940 nan 8.290 nan 0.000 0.509 287 K N 0.708 121.104 120.400 -0.007 0.000 2.340 287 K HA 0.695 5.009 4.320 -0.010 0.000 0.244 287 K C -0.464 176.116 176.600 -0.033 0.000 0.973 287 K CA -0.449 55.776 56.287 -0.103 0.000 0.828 287 K CB 2.225 34.643 32.500 -0.136 0.000 1.226 287 K HN 0.473 nan 8.250 nan 0.000 0.437 288 D N 0.504 120.889 120.400 -0.026 0.000 3.685 288 D HA -0.360 4.274 4.640 -0.010 0.000 0.152 288 D C 1.279 177.538 176.300 -0.068 0.000 0.966 288 D CA 2.295 56.271 54.000 -0.040 0.000 1.085 288 D CB -1.314 39.470 40.800 -0.027 0.000 0.521 288 D HN 0.704 nan 8.370 nan 0.000 0.543 289 A N 0.374 123.158 122.820 -0.060 0.000 1.940 289 A HA -0.221 4.093 4.320 -0.010 0.000 0.219 289 A C 1.950 179.512 177.584 -0.037 0.000 1.176 289 A CA 3.227 55.228 52.037 -0.059 0.000 0.631 289 A CB -0.428 18.546 19.000 -0.042 0.000 0.814 289 A HN 0.393 nan 8.150 nan 0.000 0.446 290 K N 0.219 120.609 120.400 -0.017 0.000 2.097 290 K HA 0.078 4.392 4.320 -0.010 0.000 0.205 290 K C 1.975 178.578 176.600 0.005 0.000 1.050 290 K CA 1.536 57.823 56.287 0.001 0.000 0.938 290 K CB -0.642 31.869 32.500 0.018 0.000 0.718 290 K HN 0.315 nan 8.250 nan 0.000 0.442 291 A N 0.798 123.618 122.820 -0.000 0.000 1.908 291 A HA -0.114 4.200 4.320 -0.010 0.000 0.218 291 A C 2.196 179.786 177.584 0.009 0.000 1.181 291 A CA 1.649 53.693 52.037 0.012 0.000 0.627 291 A CB -0.720 18.292 19.000 0.019 0.000 0.818 291 A HN 0.320 nan 8.150 nan 0.000 0.445 292 L N -0.977 120.231 121.223 -0.025 0.000 2.083 292 L HA -0.242 4.092 4.340 -0.010 0.000 0.209 292 L C 2.902 179.761 176.870 -0.019 0.000 1.083 292 L CA 1.859 56.677 54.840 -0.037 0.000 0.752 292 L CB -0.578 41.426 42.059 -0.092 0.000 0.899 292 L HN 0.606 nan 8.230 nan 0.000 0.433 293 Q N 0.643 120.434 119.800 -0.016 0.000 2.079 293 Q HA -0.185 4.149 4.340 -0.010 0.000 0.200 293 Q C 2.362 178.366 176.000 0.008 0.000 0.974 293 Q CA 1.378 57.176 55.803 -0.008 0.000 0.840 293 Q CB 0.016 28.751 28.738 -0.005 0.000 0.898 293 Q HN 0.504 nan 8.270 nan 0.000 0.430 294 I N 0.528 121.110 120.570 0.020 0.000 2.208 294 I HA -0.321 3.843 4.170 -0.010 0.000 0.245 294 I C 2.137 178.275 176.117 0.036 0.000 1.097 294 I CA 1.129 62.452 61.300 0.037 0.000 1.363 294 I CB -0.186 37.840 38.000 0.043 0.000 1.051 294 I HN 0.282 nan 8.210 nan 0.000 0.413 295 I N 0.468 121.054 120.570 0.026 0.000 2.315 295 I HA -0.272 3.892 4.170 -0.010 0.000 0.248 295 I C 2.439 178.559 176.117 0.005 0.000 1.117 295 I CA 1.384 62.698 61.300 0.023 0.000 1.404 295 I CB -0.307 37.710 38.000 0.027 0.000 1.071 295 I HN 0.120 nan 8.210 nan 0.000 0.419 296 K N 0.615 121.009 120.400 -0.010 0.000 2.057 296 K HA -0.130 4.184 4.320 -0.010 0.000 0.207 296 K C 2.086 178.645 176.600 -0.067 0.000 1.049 296 K CA 1.278 57.543 56.287 -0.036 0.000 0.931 296 K CB -0.181 32.294 32.500 -0.041 0.000 0.714 296 K HN 0.282 nan 8.250 nan 0.000 0.440 297 L N 0.385 121.582 121.223 -0.044 0.000 2.093 297 L HA -0.146 4.188 4.340 -0.010 0.000 0.208 297 L C 2.577 179.436 176.870 -0.018 0.000 1.085 297 L CA 0.898 55.696 54.840 -0.070 0.000 0.755 297 L CB -0.559 41.543 42.059 0.073 0.000 0.904 297 L HN 0.201 nan 8.230 nan 0.000 0.435 298 A N -0.048 122.802 122.820 0.050 0.000 1.883 298 A HA -0.292 4.022 4.320 -0.010 0.000 0.217 298 A C 2.294 179.897 177.584 0.031 0.000 1.186 298 A CA 2.097 54.180 52.037 0.077 0.000 0.624 298 A CB -0.588 18.449 19.000 0.062 0.000 0.822 298 A HN 0.497 nan 8.150 nan 0.000 0.444 299 E N -0.589 119.602 120.200 -0.016 0.000 2.077 299 E HA -0.212 4.132 4.350 -0.010 0.000 0.193 299 E C 1.943 178.498 176.600 -0.075 0.000 0.989 299 E CA 1.431 57.812 56.400 -0.032 0.000 0.800 299 E CB -0.222 29.456 29.700 -0.036 0.000 0.746 299 E HN 0.438 nan 8.360 nan 0.000 0.452 300 L N 0.292 121.407 121.223 -0.179 0.000 2.042 300 L HA -0.197 4.137 4.340 -0.010 0.000 0.210 300 L C 1.489 178.190 176.870 -0.282 0.000 1.076 300 L CA 1.786 56.434 54.840 -0.321 0.000 0.749 300 L CB -0.426 41.272 42.059 -0.603 0.000 0.893 300 L HN 0.242 nan 8.230 nan 0.000 0.432 301 Y N -0.570 119.734 120.300 0.006 0.000 2.493 301 Y HA 0.151 4.695 4.550 -0.009 0.000 0.275 301 Y C 0.348 176.255 175.900 0.011 0.000 1.183 301 Y CA -0.491 57.614 58.100 0.007 0.000 1.258 301 Y CB 0.034 38.498 38.460 0.007 0.000 1.108 301 Y HN 0.151 nan 8.280 nan 0.000 0.521 302 D N 0.974 121.437 120.400 0.104 0.000 2.708 302 D HA -0.181 4.453 4.640 -0.010 0.000 0.236 302 D C -0.602 175.746 176.300 0.081 0.000 1.146 302 D CA 0.680 54.722 54.000 0.070 0.000 0.662 302 D CB -0.947 39.887 40.800 0.058 0.000 1.059 302 D HN 0.216 nan 8.370 nan 0.000 0.428 303 I N 0.438 121.065 120.570 0.096 0.000 2.342 303 I HA 0.212 4.376 4.170 -0.010 0.000 0.291 303 I C -1.625 174.530 176.117 0.064 0.000 1.010 303 I CA -2.005 59.348 61.300 0.088 0.000 1.308 303 I CB 0.191 38.255 38.000 0.108 0.000 1.400 303 I HN -0.282 nan 8.210 nan 0.000 0.488 304 P HA 0.086 nan 4.420 nan 0.000 0.264 304 P C -0.577 176.750 177.300 0.045 0.000 1.193 304 P CA 0.075 63.201 63.100 0.043 0.000 0.763 304 P CB 0.546 32.270 31.700 0.040 0.000 0.810 305 V N 5.673 125.609 119.914 0.037 0.000 2.409 305 V HA 0.392 4.506 4.120 -0.010 0.000 0.291 305 V C 0.223 176.334 176.094 0.029 0.000 1.020 305 V CA -0.413 61.909 62.300 0.035 0.000 0.848 305 V CB 1.365 33.208 31.823 0.032 0.000 0.990 305 V HN 0.395 nan 8.190 nan 0.000 0.430 306 I N 3.991 124.580 120.570 0.030 0.000 2.406 306 I HA 0.436 4.600 4.170 -0.010 0.000 0.290 306 I C -0.010 176.120 176.117 0.022 0.000 0.999 306 I CA -0.569 60.746 61.300 0.026 0.000 1.124 306 I CB 2.064 40.082 38.000 0.030 0.000 1.289 306 I HN 0.597 nan 8.210 nan 0.000 0.441 307 E N 5.201 125.410 120.200 0.015 0.000 2.167 307 E HA 0.243 4.587 4.350 -0.010 0.000 0.284 307 E C -0.923 175.683 176.600 0.010 0.000 1.016 307 E CA -0.186 56.218 56.400 0.007 0.000 0.817 307 E CB 1.095 30.794 29.700 -0.001 0.000 1.080 307 E HN 0.330 nan 8.360 nan 0.000 0.397 308 D N 4.424 124.831 120.400 0.013 0.000 2.319 308 D HA 0.128 4.762 4.640 -0.010 0.000 0.237 308 D C 0.325 176.637 176.300 0.019 0.000 1.353 308 D CA -0.306 53.706 54.000 0.020 0.000 0.992 308 D CB 0.561 41.381 40.800 0.033 0.000 1.368 308 D HN 0.379 nan 8.370 nan 0.000 0.564 309 I N 3.083 123.657 120.570 0.008 0.000 2.202 309 I HA -0.066 4.098 4.170 -0.010 0.000 0.242 309 I C -0.768 175.362 176.117 0.021 0.000 1.091 309 I CA 0.625 61.926 61.300 0.001 0.000 1.368 309 I CB -0.768 37.223 38.000 -0.016 0.000 1.058 309 I HN 0.320 nan 8.210 nan 0.000 0.410 310 P HA -0.184 nan 4.420 nan 0.000 0.215 310 P C 1.815 179.164 177.300 0.081 0.000 1.153 310 P CA 1.171 64.299 63.100 0.047 0.000 0.853 310 P CB 0.039 31.761 31.700 0.036 0.000 0.788 311 L N -0.312 120.962 121.223 0.086 0.000 2.027 311 L HA -0.041 4.293 4.340 -0.010 0.000 0.206 311 L C 2.254 179.192 176.870 0.113 0.000 1.074 311 L CA 1.987 56.905 54.840 0.130 0.000 0.745 311 L CB -1.583 40.545 42.059 0.115 0.000 0.898 311 L HN -0.123 nan 8.230 nan 0.000 0.433 312 A N -0.402 122.461 122.820 0.072 0.000 1.877 312 A HA -0.221 4.093 4.320 -0.010 0.000 0.216 312 A C 2.432 180.070 177.584 0.090 0.000 1.186 312 A CA 1.804 53.877 52.037 0.061 0.000 0.620 312 A CB -0.568 18.447 19.000 0.025 0.000 0.822 312 A HN 0.484 nan 8.150 nan 0.000 0.443 313 R N -0.827 119.722 120.500 0.081 0.000 2.081 313 R HA -0.104 4.230 4.340 -0.010 0.000 0.235 313 R C 2.643 179.039 176.300 0.160 0.000 1.131 313 R CA 1.502 57.667 56.100 0.109 0.000 0.960 313 R CB -0.452 29.892 30.300 0.073 0.000 0.856 313 R HN 0.564 nan 8.270 nan 0.000 0.436 314 S N 0.799 116.598 115.700 0.165 0.000 2.355 314 S HA -0.036 4.428 4.470 -0.010 0.000 0.222 314 S C 2.014 176.713 174.600 0.165 0.000 1.031 314 S CA 0.755 59.095 58.200 0.232 0.000 0.993 314 S CB -0.089 63.317 63.200 0.343 0.000 0.859 314 S HN 0.180 nan 8.310 nan 0.000 0.453 315 L N -0.132 121.097 121.223 0.010 0.000 2.012 315 L HA -0.126 4.208 4.340 -0.010 0.000 0.210 315 L C 2.357 179.181 176.870 -0.077 0.000 1.073 315 L CA 1.996 56.672 54.840 -0.273 0.000 0.748 315 L CB -0.667 41.257 42.059 -0.224 0.000 0.891 315 L HN 0.444 nan 8.230 nan 0.000 0.431 316 Y N 0.658 120.933 120.300 -0.042 0.000 2.165 316 Y HA -0.332 4.214 4.550 -0.007 0.000 0.286 316 Y C 2.753 178.689 175.900 0.059 0.000 1.155 316 Y CA 1.941 60.047 58.100 0.010 0.000 1.164 316 Y CB 0.034 38.506 38.460 0.020 0.000 0.978 316 Y HN 0.029 nan 8.280 nan 0.000 0.513 317 K N -0.340 120.119 120.400 0.098 0.000 2.103 317 K HA -0.127 4.187 4.320 -0.010 0.000 0.204 317 K C 1.553 178.167 176.600 0.023 0.000 1.052 317 K CA 1.465 57.794 56.287 0.069 0.000 0.945 317 K CB -0.036 32.538 32.500 0.124 0.000 0.722 317 K HN 0.361 nan 8.250 nan 0.000 0.443 318 N N -0.097 118.588 118.700 -0.025 0.000 2.439 318 N HA 0.023 4.757 4.740 -0.010 0.000 0.176 318 N C -0.130 175.214 175.510 -0.277 0.000 1.029 318 N CA 0.486 53.486 53.050 -0.083 0.000 0.886 318 N CB 0.752 39.314 38.487 0.125 0.000 1.057 318 N HN 0.070 nan 8.380 nan 0.000 0.437 319 I N 2.263 122.669 120.570 -0.273 0.000 2.405 319 I HA 0.217 4.381 4.170 -0.010 0.000 0.280 319 I C 0.109 176.139 176.117 -0.145 0.000 1.027 319 I CA -0.581 60.562 61.300 -0.262 0.000 1.161 319 I CB 0.111 37.946 38.000 -0.276 0.000 1.300 319 I HN -0.039 nan 8.210 nan 0.000 0.463 320 H N 3.583 122.575 119.070 -0.129 0.000 2.546 320 H HA 0.196 4.746 4.556 -0.010 0.000 0.365 320 H C 0.455 175.716 175.328 -0.111 0.000 1.220 320 H CA -0.794 55.169 56.048 -0.142 0.000 1.386 320 H CB 1.393 31.085 29.762 -0.116 0.000 1.510 320 H HN 0.378 nan 8.280 nan 0.000 0.591 321 K N 0.895 121.315 120.400 0.034 0.000 2.491 321 K HA -0.068 4.246 4.320 -0.010 0.000 0.279 321 K C 0.770 177.357 176.600 -0.022 0.000 1.026 321 K CA 1.040 57.323 56.287 -0.008 0.000 1.070 321 K CB -0.179 32.310 32.500 -0.018 0.000 0.887 321 K HN 0.967 nan 8.250 nan 0.000 0.481 322 G N 2.457 111.222 108.800 -0.058 0.000 2.176 322 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.253 322 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.253 322 G C -0.363 174.432 174.900 -0.176 0.000 0.979 322 G CA -0.042 44.995 45.100 -0.105 0.000 0.641 322 G HN 0.586 nan 8.290 nan 0.000 0.530 323 Q N -0.395 119.320 119.800 -0.140 0.000 2.235 323 Q HA 0.568 4.902 4.340 -0.010 0.000 0.256 323 Q C -0.173 175.728 176.000 -0.165 0.000 0.951 323 Q CA -0.743 54.972 55.803 -0.147 0.000 0.890 323 Q CB 1.129 29.831 28.738 -0.060 0.000 1.279 323 Q HN 0.416 nan 8.270 nan 0.000 0.444 324 Y N 0.963 121.293 120.300 0.051 0.000 2.379 324 Y HA 0.109 4.654 4.550 -0.009 0.000 0.337 324 Y C 1.382 177.329 175.900 0.078 0.000 1.238 324 Y CA -0.621 57.524 58.100 0.076 0.000 1.405 324 Y CB 0.425 38.943 38.460 0.096 0.000 1.310 324 Y HN 0.485 nan 8.280 nan 0.000 0.569 325 I N 0.064 120.800 120.570 0.277 0.000 2.993 325 I HA 0.257 4.421 4.170 -0.010 0.000 0.286 325 I C 0.334 176.676 176.117 0.375 0.000 1.215 325 I CA -0.469 60.972 61.300 0.235 0.000 1.393 325 I CB 0.633 38.780 38.000 0.245 0.000 1.371 325 I HN 0.616 nan 8.210 nan 0.000 0.602 326 T N 0.203 114.936 114.554 0.299 0.000 2.938 326 T HA 0.323 4.667 4.350 -0.010 0.000 0.285 326 T C 0.858 175.254 174.700 -0.505 0.000 1.028 326 T CA -0.146 61.996 62.100 0.071 0.000 1.005 326 T CB 1.531 70.448 68.868 0.082 0.000 1.157 326 T HN 0.832 nan 8.240 nan 0.000 0.550 327 E N 0.400 120.049 120.200 -0.918 0.000 2.130 327 E HA -0.254 4.090 4.350 -0.010 0.000 0.196 327 E C 0.915 176.990 176.600 -0.876 0.000 0.998 327 E CA 1.621 57.126 56.400 -1.492 0.000 0.806 327 E CB -0.503 28.788 29.700 -0.683 0.000 0.738 327 E HN 0.584 nan 8.360 nan 0.000 0.459 328 D N 0.075 120.112 120.400 -0.606 0.000 2.263 328 D HA -0.111 4.523 4.640 -0.010 0.000 0.208 328 D C 1.139 177.039 176.300 -0.667 0.000 0.971 328 D CA 0.892 54.507 54.000 -0.641 0.000 0.867 328 D CB -0.154 40.151 40.800 -0.826 0.000 0.929 328 D HN 0.347 nan 8.370 nan 0.000 0.492 329 F N -1.248 118.596 119.950 -0.177 0.000 2.721 329 F HA 0.242 4.764 4.527 -0.010 0.000 0.301 329 F C 1.810 177.673 175.800 0.104 0.000 1.096 329 F CA -0.350 57.635 58.000 -0.026 0.000 1.308 329 F CB -0.185 38.821 39.000 0.010 0.000 1.086 329 F HN -0.112 nan 8.300 nan 0.000 0.587 330 F N 0.893 120.896 119.950 0.089 0.000 2.069 330 F HA -0.266 4.254 4.527 -0.010 0.000 0.298 330 F C 2.572 178.374 175.800 0.004 0.000 1.113 330 F CA 1.191 59.209 58.000 0.029 0.000 1.214 330 F CB -0.139 38.857 39.000 -0.006 0.000 0.978 330 F HN 0.009 nan 8.300 nan 0.000 0.474 331 E N 0.502 120.820 120.200 0.197 0.000 2.051 331 E HA -0.086 4.258 4.350 -0.010 0.000 0.189 331 E C -0.772 175.876 176.600 0.080 0.000 0.979 331 E CA 0.892 57.352 56.400 0.100 0.000 0.803 331 E CB -1.360 28.377 29.700 0.061 0.000 0.761 331 E HN 0.087 nan 8.360 nan 0.000 0.451 332 P HA -0.133 nan 4.420 nan 0.000 0.216 332 P C 1.343 178.702 177.300 0.099 0.000 1.150 332 P CA 1.055 64.209 63.100 0.090 0.000 0.837 332 P CB 0.068 31.837 31.700 0.115 0.000 0.786 333 V N -0.108 119.884 119.914 0.129 0.000 2.453 333 V HA -0.170 3.944 4.120 -0.010 0.000 0.247 333 V C 2.462 178.575 176.094 0.031 0.000 1.048 333 V CA 1.890 64.243 62.300 0.090 0.000 1.049 333 V CB -1.659 30.229 31.823 0.109 0.000 0.672 333 V HN 0.086 nan 8.190 nan 0.000 0.457 334 A N -0.568 122.263 122.820 0.018 0.000 1.908 334 A HA -0.260 4.054 4.320 -0.010 0.000 0.218 334 A C 2.180 179.764 177.584 0.001 0.000 1.181 334 A CA 1.647 53.669 52.037 -0.025 0.000 0.627 334 A CB -0.424 18.560 19.000 -0.027 0.000 0.818 334 A HN 0.519 nan 8.150 nan 0.000 0.445 335 Q N -0.330 119.482 119.800 0.021 0.000 2.124 335 Q HA -0.074 4.260 4.340 -0.010 0.000 0.202 335 Q C 2.173 178.189 176.000 0.025 0.000 0.977 335 Q CA 1.152 56.969 55.803 0.023 0.000 0.850 335 Q CB -0.472 28.282 28.738 0.028 0.000 0.901 335 Q HN 0.742 nan 8.270 nan 0.000 0.429 336 L N -0.062 121.180 121.223 0.032 0.000 2.056 336 L HA -0.159 4.175 4.340 -0.010 0.000 0.207 336 L C 2.397 179.287 176.870 0.033 0.000 1.078 336 L CA 0.879 55.740 54.840 0.035 0.000 0.749 336 L CB -0.425 41.660 42.059 0.044 0.000 0.901 336 L HN 0.155 nan 8.230 nan 0.000 0.433 337 I N -0.550 120.035 120.570 0.025 0.000 2.226 337 I HA -0.285 3.879 4.170 -0.010 0.000 0.245 337 I C 2.752 178.889 176.117 0.033 0.000 1.100 337 I CA 1.210 62.529 61.300 0.032 0.000 1.374 337 I CB -0.302 37.703 38.000 0.009 0.000 1.057 337 I HN 0.199 nan 8.210 nan 0.000 0.413 338 R N 0.853 121.367 120.500 0.023 0.000 2.105 338 R HA -0.173 4.161 4.340 -0.010 0.000 0.239 338 R C 2.321 178.635 176.300 0.025 0.000 1.135 338 R CA 1.881 57.995 56.100 0.025 0.000 0.967 338 R CB -0.487 29.824 30.300 0.019 0.000 0.861 338 R HN 0.534 nan 8.270 nan 0.000 0.442 339 I N -3.244 117.340 120.570 0.024 0.000 2.716 339 I HA 0.110 4.274 4.170 -0.010 0.000 0.259 339 I C 1.979 178.109 176.117 0.021 0.000 1.172 339 I CA 1.228 62.540 61.300 0.020 0.000 1.478 339 I CB -0.107 37.904 38.000 0.020 0.000 1.104 339 I HN -0.071 nan 8.210 nan 0.000 0.439 340 A N 2.512 125.349 122.820 0.030 0.000 2.095 340 A HA 0.331 4.645 4.320 -0.010 0.000 0.212 340 A C 1.430 179.035 177.584 0.035 0.000 1.162 340 A CA -0.190 51.868 52.037 0.034 0.000 0.753 340 A CB -0.461 18.566 19.000 0.045 0.000 0.840 340 A HN 0.572 nan 8.150 nan 0.000 0.468 341 I N -0.986 119.607 120.570 0.038 0.000 2.775 341 I HA 0.149 4.313 4.170 -0.010 0.000 0.290 341 I C -0.646 175.485 176.117 0.023 0.000 1.203 341 I CA -0.189 61.136 61.300 0.040 0.000 1.433 341 I CB 0.238 38.267 38.000 0.048 0.000 1.354 341 I HN -0.005 nan 8.210 nan 0.000 0.579 342 D N 6.142 126.557 120.400 0.024 0.000 2.316 342 D HA 0.253 4.887 4.640 -0.010 0.000 0.245 342 D C 0.708 177.016 176.300 0.012 0.000 1.171 342 D CA -0.303 53.701 54.000 0.007 0.000 0.856 342 D CB 1.293 42.102 40.800 0.015 0.000 1.090 342 D HN 0.647 nan 8.370 nan 0.000 0.476 343 L N 2.425 123.640 121.223 -0.013 0.000 2.478 343 L HA 0.025 4.359 4.340 -0.010 0.000 0.223 343 L C 0.623 177.552 176.870 0.098 0.000 1.140 343 L CA 0.211 55.077 54.840 0.043 0.000 0.842 343 L CB -0.152 41.924 42.059 0.028 0.000 0.953 343 L HN 0.495 nan 8.230 nan 0.000 0.452 344 D N -1.217 119.200 120.400 0.028 0.000 3.017 344 D HA -0.213 4.421 4.640 -0.010 0.000 0.220 344 D C -0.462 175.929 176.300 0.153 0.000 1.141 344 D CA 1.016 55.057 54.000 0.068 0.000 0.848 344 D CB -1.014 39.832 40.800 0.078 0.000 1.102 344 D HN 0.531 nan 8.370 nan 0.000 0.427 345 Y N 0.000 120.307 120.300 0.012 0.000 2.660 345 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 345 Y CA 0.000 58.106 58.100 0.010 0.000 1.940 345 Y CB 0.000 38.465 38.460 0.008 0.000 1.050 345 Y HN 0.000 nan 8.280 nan 0.000 0.758