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 1gk4_1_A DATA FIRST_RESID 328 DATA SEQUENCE CEVDALKGTN ESLERQMREM EENFAVEAAN YQDTIGRLQD EIQNMKEEMA DATA SEQUENCE RHLREYQDLL NVKMALDIEI ATYRKLLEG 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 328 C HA 0.000 nan 4.460 nan 0.000 0.325 328 C C 0.000 174.990 174.990 -0.000 0.000 1.270 328 C CA 0.000 59.018 59.018 -0.001 0.000 1.963 328 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 329 E N 1.496 121.696 120.200 -0.000 0.000 2.086 329 E HA -0.242 4.108 4.350 -0.000 0.000 0.200 329 E C 1.644 178.244 176.600 -0.000 0.000 1.012 329 E CA 2.488 58.888 56.400 -0.000 0.000 0.812 329 E CB 0.029 29.729 29.700 -0.000 0.000 0.743 329 E HN 0.542 nan 8.360 nan 0.000 0.453 330 V N 1.350 121.264 119.914 -0.001 0.000 2.237 330 V HA -0.270 3.850 4.120 -0.000 0.000 0.245 330 V C 1.802 177.896 176.094 -0.001 0.000 1.046 330 V CA 2.399 64.698 62.300 -0.001 0.000 1.007 330 V CB -0.830 30.992 31.823 -0.001 0.000 0.638 330 V HN 0.272 nan 8.190 nan 0.000 0.445 331 D N 1.008 121.407 120.400 -0.001 0.000 2.149 331 D HA -0.119 4.521 4.640 -0.000 0.000 0.198 331 D C 2.137 178.436 176.300 -0.002 0.000 0.990 331 D CA 1.501 55.500 54.000 -0.001 0.000 0.839 331 D CB -0.377 40.422 40.800 -0.001 0.000 0.948 331 D HN 0.456 nan 8.370 nan 0.000 0.460 332 A N 0.539 123.358 122.820 -0.001 0.000 1.902 332 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 332 A C 2.155 179.738 177.584 -0.001 0.000 1.181 332 A CA 0.914 52.951 52.037 -0.001 0.000 0.623 332 A CB -0.802 18.197 19.000 -0.001 0.000 0.818 332 A HN 0.204 nan 8.150 nan 0.000 0.443 333 L N -0.860 120.362 121.223 -0.001 0.000 2.131 333 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 333 L C 2.564 179.433 176.870 -0.002 0.000 1.092 333 L CA 1.516 56.355 54.840 -0.001 0.000 0.759 333 L CB -0.430 41.629 42.059 -0.001 0.000 0.903 333 L HN 0.397 nan 8.230 nan 0.000 0.435 334 K N -0.051 120.348 120.400 -0.002 0.000 2.057 334 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 334 K C 2.145 178.743 176.600 -0.003 0.000 1.050 334 K CA 1.276 57.562 56.287 -0.003 0.000 0.935 334 K CB -0.381 32.117 32.500 -0.003 0.000 0.715 334 K HN 0.366 nan 8.250 nan 0.000 0.439 335 G N 0.368 109.166 108.800 -0.003 0.000 2.408 335 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.217 335 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.217 335 G C 1.451 176.349 174.900 -0.004 0.000 1.150 335 G CA 1.082 46.180 45.100 -0.004 0.000 0.776 335 G HN 0.211 nan 8.290 nan 0.000 0.542 336 T N 0.709 115.261 114.554 -0.003 0.000 2.777 336 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 336 T C 2.260 176.958 174.700 -0.004 0.000 1.040 336 T CA 1.427 63.526 62.100 -0.003 0.000 1.141 336 T CB -0.259 68.608 68.868 -0.002 0.000 0.868 336 T HN 0.434 nan 8.240 nan 0.000 0.444 337 N N 0.911 119.608 118.700 -0.004 0.000 2.188 337 N HA -0.138 4.602 4.740 -0.000 0.000 0.184 337 N C 1.803 177.309 175.510 -0.007 0.000 1.018 337 N CA 1.371 54.418 53.050 -0.005 0.000 0.858 337 N CB -0.119 38.366 38.487 -0.004 0.000 0.989 337 N HN 0.270 nan 8.380 nan 0.000 0.426 338 E N 0.007 120.203 120.200 -0.007 0.000 2.077 338 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 338 E C 1.916 178.509 176.600 -0.011 0.000 0.989 338 E CA 1.478 57.873 56.400 -0.008 0.000 0.800 338 E CB -0.836 28.860 29.700 -0.007 0.000 0.746 338 E HN 0.284 nan 8.360 nan 0.000 0.452 339 S N -1.129 114.565 115.700 -0.010 0.000 2.355 339 S HA -0.089 4.381 4.470 -0.000 0.000 0.222 339 S C 1.758 176.349 174.600 -0.015 0.000 1.031 339 S CA 1.108 59.301 58.200 -0.012 0.000 0.993 339 S CB -0.314 62.880 63.200 -0.009 0.000 0.859 339 S HN 0.282 nan 8.310 nan 0.000 0.453 340 L N 1.796 123.012 121.223 -0.012 0.000 2.131 340 L HA 0.041 4.381 4.340 -0.000 0.000 0.210 340 L C 2.489 179.348 176.870 -0.018 0.000 1.092 340 L CA 1.685 56.517 54.840 -0.013 0.000 0.759 340 L CB -0.860 41.194 42.059 -0.008 0.000 0.903 340 L HN 0.385 nan 8.230 nan 0.000 0.435 341 E N -1.002 119.187 120.200 -0.017 0.000 2.072 341 E HA -0.199 4.151 4.350 -0.000 0.000 0.190 341 E C 2.315 178.899 176.600 -0.027 0.000 0.982 341 E CA 0.665 57.053 56.400 -0.020 0.000 0.803 341 E CB -0.050 29.640 29.700 -0.015 0.000 0.755 341 E HN 0.324 nan 8.360 nan 0.000 0.453 342 R N 1.096 121.580 120.500 -0.026 0.000 2.083 342 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 342 R C 2.234 178.509 176.300 -0.043 0.000 1.137 342 R CA 1.743 57.824 56.100 -0.031 0.000 0.951 342 R CB 0.010 30.295 30.300 -0.024 0.000 0.851 342 R HN 0.173 nan 8.270 nan 0.000 0.434 343 Q N -0.300 119.475 119.800 -0.042 0.000 2.124 343 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 343 Q C 2.068 178.020 176.000 -0.081 0.000 0.977 343 Q CA 1.604 57.373 55.803 -0.057 0.000 0.850 343 Q CB -0.141 28.572 28.738 -0.042 0.000 0.901 343 Q HN 0.290 nan 8.270 nan 0.000 0.429 344 M N 1.013 120.575 119.600 -0.063 0.000 2.065 344 M HA -0.190 4.290 4.480 -0.000 0.000 0.259 344 M C 1.780 178.026 176.300 -0.090 0.000 1.071 344 M CA 1.848 57.107 55.300 -0.068 0.000 1.109 344 M CB -0.122 32.455 32.600 -0.039 0.000 1.313 344 M HN -0.098 nan 8.290 nan 0.000 0.408 345 R N -0.258 120.200 120.500 -0.070 0.000 2.082 345 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 345 R C 2.265 178.506 176.300 -0.098 0.000 1.136 345 R CA 1.933 57.992 56.100 -0.069 0.000 0.935 345 R CB -0.709 29.563 30.300 -0.047 0.000 0.842 345 R HN 0.516 nan 8.270 nan 0.000 0.430 346 E N 0.800 120.940 120.200 -0.100 0.000 2.065 346 E HA -0.268 4.082 4.350 -0.000 0.000 0.201 346 E C 1.878 178.355 176.600 -0.205 0.000 1.016 346 E CA 1.929 58.259 56.400 -0.117 0.000 0.818 346 E CB -0.208 29.434 29.700 -0.096 0.000 0.749 346 E HN 0.264 nan 8.360 nan 0.000 0.453 347 M N 0.344 119.775 119.600 -0.282 0.000 2.080 347 M HA -0.230 4.250 4.480 -0.000 0.000 0.260 347 M C 2.113 178.010 176.300 -0.673 0.000 1.068 347 M CA 2.457 57.409 55.300 -0.581 0.000 1.109 347 M CB -0.402 31.880 32.600 -0.530 0.000 1.342 347 M HN 0.290 nan 8.290 nan 0.000 0.405 348 E N -0.471 119.532 120.200 -0.329 0.000 2.110 348 E HA -0.280 4.070 4.350 -0.000 0.000 0.193 348 E C 1.754 178.299 176.600 -0.092 0.000 0.988 348 E CA 1.573 57.878 56.400 -0.159 0.000 0.804 348 E CB -0.549 29.114 29.700 -0.060 0.000 0.745 348 E HN 0.583 nan 8.360 nan 0.000 0.458 349 E N 1.774 121.911 120.200 -0.104 0.000 2.051 349 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 349 E C 1.820 178.400 176.600 -0.034 0.000 0.991 349 E CA 1.902 58.270 56.400 -0.053 0.000 0.799 349 E CB -0.215 29.451 29.700 -0.056 0.000 0.748 349 E HN 0.249 nan 8.360 nan 0.000 0.449 350 N N -0.214 118.434 118.700 -0.087 0.000 2.120 350 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 350 N C 1.600 177.203 175.510 0.155 0.000 1.024 350 N CA 1.137 54.180 53.050 -0.012 0.000 0.852 350 N CB -0.501 37.948 38.487 -0.063 0.000 1.003 350 N HN 0.211 nan 8.380 nan 0.000 0.424 351 F N 1.394 121.355 119.950 0.017 0.000 2.216 351 F HA 0.055 4.582 4.527 0.000 0.000 0.300 351 F C 2.405 178.225 175.800 0.033 0.000 1.085 351 F CA 0.085 58.105 58.000 0.034 0.000 1.326 351 F CB -1.255 37.766 39.000 0.035 0.000 1.027 351 F HN 0.003 nan 8.300 nan 0.000 0.497 352 A N -0.123 122.822 122.820 0.208 0.000 1.898 352 A HA -0.082 4.237 4.320 -0.000 0.000 0.216 352 A C 2.471 180.106 177.584 0.085 0.000 1.181 352 A CA 1.735 53.845 52.037 0.121 0.000 0.620 352 A CB -1.108 17.936 19.000 0.074 0.000 0.819 352 A HN 0.159 nan 8.150 nan 0.000 0.442 353 V N 0.190 120.144 119.914 0.067 0.000 2.307 353 V HA -0.177 3.943 4.120 -0.000 0.000 0.245 353 V C 2.570 178.668 176.094 0.007 0.000 1.045 353 V CA 2.054 64.370 62.300 0.028 0.000 1.024 353 V CB -0.677 31.152 31.823 0.011 0.000 0.651 353 V HN 0.484 nan 8.190 nan 0.000 0.449 354 E N 0.477 120.692 120.200 0.025 0.000 2.110 354 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 354 E C 2.329 178.917 176.600 -0.020 0.000 0.988 354 E CA 1.485 57.840 56.400 -0.076 0.000 0.804 354 E CB -0.618 29.076 29.700 -0.010 0.000 0.745 354 E HN 0.559 nan 8.360 nan 0.000 0.458 355 A N 1.345 124.246 122.820 0.135 0.000 1.972 355 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 355 A C 2.394 180.055 177.584 0.129 0.000 1.169 355 A CA 1.883 54.039 52.037 0.198 0.000 0.635 355 A CB -0.482 18.600 19.000 0.137 0.000 0.810 355 A HN 0.258 nan 8.150 nan 0.000 0.446 356 A N 0.520 123.379 122.820 0.066 0.000 1.877 356 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 356 A C 1.905 179.504 177.584 0.024 0.000 1.186 356 A CA 1.742 53.803 52.037 0.041 0.000 0.620 356 A CB -0.869 18.145 19.000 0.023 0.000 0.822 356 A HN 0.720 nan 8.150 nan 0.000 0.443 357 N N -1.604 117.079 118.700 -0.028 0.000 2.084 357 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 357 N C 1.671 177.168 175.510 -0.022 0.000 1.030 357 N CA 1.613 54.621 53.050 -0.070 0.000 0.849 357 N CB -0.366 38.020 38.487 -0.167 0.000 1.012 357 N HN 0.524 nan 8.380 nan 0.000 0.423 358 Y N 1.827 122.131 120.300 0.007 0.000 2.097 358 Y HA -0.225 4.325 4.550 -0.000 0.000 0.282 358 Y C 2.544 178.444 175.900 -0.000 0.000 1.152 358 Y CA 1.246 59.346 58.100 0.000 0.000 1.136 358 Y CB -0.684 37.772 38.460 -0.006 0.000 0.975 358 Y HN 0.137 nan 8.280 nan 0.000 0.498 359 Q N -0.179 119.727 119.800 0.177 0.000 2.061 359 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 359 Q C 1.873 177.911 176.000 0.064 0.000 0.984 359 Q CA 1.657 57.516 55.803 0.095 0.000 0.846 359 Q CB -0.249 28.531 28.738 0.071 0.000 0.902 359 Q HN 0.475 nan 8.270 nan 0.000 0.421 360 D N -0.067 120.363 120.400 0.051 0.000 2.092 360 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 360 D C 1.952 178.273 176.300 0.035 0.000 0.994 360 D CA 1.699 55.718 54.000 0.032 0.000 0.828 360 D CB -0.461 40.350 40.800 0.018 0.000 0.963 360 D HN 0.210 nan 8.370 nan 0.000 0.450 361 T N 1.528 116.110 114.554 0.046 0.000 2.635 361 T HA -0.148 4.202 4.350 -0.000 0.000 0.267 361 T C 2.231 176.959 174.700 0.047 0.000 1.040 361 T CA 0.811 62.940 62.100 0.047 0.000 1.156 361 T CB -0.356 68.553 68.868 0.070 0.000 0.863 361 T HN 0.173 nan 8.240 nan 0.000 0.430 362 I N 0.909 121.514 120.570 0.057 0.000 2.361 362 I HA -0.126 4.044 4.170 -0.000 0.000 0.251 362 I C 2.777 178.910 176.117 0.027 0.000 1.133 362 I CA 1.183 62.506 61.300 0.039 0.000 1.413 362 I CB -0.612 37.410 38.000 0.036 0.000 1.073 362 I HN 0.327 nan 8.210 nan 0.000 0.424 363 G N 0.333 109.150 108.800 0.028 0.000 2.404 363 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 363 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 363 G C 1.793 176.703 174.900 0.017 0.000 1.174 363 G CA 0.282 45.394 45.100 0.020 0.000 0.780 363 G HN 0.234 nan 8.290 nan 0.000 0.537 364 R N -0.108 120.403 120.500 0.019 0.000 2.081 364 R HA 0.044 4.384 4.340 -0.000 0.000 0.235 364 R C 2.580 178.889 176.300 0.015 0.000 1.131 364 R CA 1.063 57.173 56.100 0.016 0.000 0.960 364 R CB -0.341 29.969 30.300 0.016 0.000 0.856 364 R HN 0.386 nan 8.270 nan 0.000 0.436 365 L N 0.236 121.470 121.223 0.018 0.000 2.056 365 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 365 L C 2.593 179.470 176.870 0.013 0.000 1.078 365 L CA 1.371 56.221 54.840 0.016 0.000 0.749 365 L CB -0.399 41.670 42.059 0.018 0.000 0.901 365 L HN 0.287 nan 8.230 nan 0.000 0.433 366 Q N -0.191 119.616 119.800 0.012 0.000 2.170 366 Q HA -0.209 4.131 4.340 -0.000 0.000 0.203 366 Q C 1.750 177.755 176.000 0.009 0.000 0.976 366 Q CA 1.476 57.284 55.803 0.009 0.000 0.858 366 Q CB 0.004 28.747 28.738 0.009 0.000 0.907 366 Q HN 0.473 nan 8.270 nan 0.000 0.433 367 D N 0.524 120.929 120.400 0.009 0.000 2.084 367 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 367 D C 1.610 177.915 176.300 0.009 0.000 0.985 367 D CA 1.069 55.074 54.000 0.008 0.000 0.826 367 D CB -0.119 40.687 40.800 0.009 0.000 0.978 367 D HN 0.286 nan 8.370 nan 0.000 0.456 368 E N 0.428 120.634 120.200 0.010 0.000 2.070 368 E HA -0.163 4.187 4.350 -0.000 0.000 0.197 368 E C 2.383 178.990 176.600 0.012 0.000 1.004 368 E CA 0.604 57.011 56.400 0.011 0.000 0.805 368 E CB -0.150 29.557 29.700 0.012 0.000 0.744 368 E HN 0.287 nan 8.360 nan 0.000 0.451 369 I N 0.921 121.497 120.570 0.010 0.000 2.194 369 I HA -0.333 3.837 4.170 -0.000 0.000 0.246 369 I C 2.720 178.842 176.117 0.009 0.000 1.093 369 I CA 1.214 62.520 61.300 0.010 0.000 1.355 369 I CB -0.195 37.809 38.000 0.008 0.000 1.046 369 I HN 0.154 nan 8.210 nan 0.000 0.413 370 Q N 1.542 121.346 119.800 0.007 0.000 2.020 370 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 370 Q C 1.761 177.764 176.000 0.005 0.000 0.982 370 Q CA 2.087 57.893 55.803 0.005 0.000 0.838 370 Q CB -0.329 28.411 28.738 0.004 0.000 0.899 370 Q HN 0.426 nan 8.270 nan 0.000 0.423 371 N N -0.818 117.886 118.700 0.006 0.000 2.223 371 N HA -0.092 4.648 4.740 -0.000 0.000 0.185 371 N C 1.557 177.072 175.510 0.008 0.000 1.016 371 N CA 1.555 54.608 53.050 0.004 0.000 0.863 371 N CB -0.149 38.342 38.487 0.006 0.000 0.983 371 N HN 0.302 nan 8.380 nan 0.000 0.429 372 M N 0.355 119.964 119.600 0.016 0.000 2.132 372 M HA -0.095 4.385 4.480 -0.000 0.000 0.263 372 M C 1.777 178.094 176.300 0.027 0.000 1.065 372 M CA 1.378 56.694 55.300 0.027 0.000 1.122 372 M CB -0.056 32.560 32.600 0.027 0.000 1.365 372 M HN 0.030 nan 8.290 nan 0.000 0.411 373 K N 0.126 120.536 120.400 0.017 0.000 2.103 373 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 373 K C 1.782 178.387 176.600 0.008 0.000 1.048 373 K CA 1.517 57.812 56.287 0.014 0.000 0.930 373 K CB -0.114 32.391 32.500 0.008 0.000 0.716 373 K HN 0.413 nan 8.250 nan 0.000 0.444 374 E N 0.501 120.700 120.200 -0.002 0.000 2.047 374 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 374 E C 2.040 178.616 176.600 -0.040 0.000 0.987 374 E CA 0.966 57.356 56.400 -0.017 0.000 0.799 374 E CB 0.043 29.732 29.700 -0.018 0.000 0.752 374 E HN 0.300 nan 8.360 nan 0.000 0.449 375 E N 0.619 120.797 120.200 -0.038 0.000 2.085 375 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 375 E C 2.088 178.635 176.600 -0.088 0.000 0.994 375 E CA 1.106 57.447 56.400 -0.097 0.000 0.801 375 E CB 0.024 29.721 29.700 -0.004 0.000 0.743 375 E HN 0.229 nan 8.360 nan 0.000 0.453 376 M N -0.037 119.601 119.600 0.065 0.000 2.159 376 M HA -0.157 4.323 4.480 -0.000 0.000 0.263 376 M C 2.423 178.767 176.300 0.073 0.000 1.063 376 M CA 1.386 56.767 55.300 0.135 0.000 1.110 376 M CB -0.166 32.485 32.600 0.085 0.000 1.374 376 M HN 0.201 nan 8.290 nan 0.000 0.411 377 A N 0.289 123.119 122.820 0.016 0.000 1.898 377 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 377 A C 2.226 179.808 177.584 -0.003 0.000 1.181 377 A CA 1.527 53.570 52.037 0.010 0.000 0.620 377 A CB -0.738 18.261 19.000 -0.001 0.000 0.819 377 A HN 0.420 nan 8.150 nan 0.000 0.442 378 R N -0.953 119.507 120.500 -0.067 0.000 2.096 378 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 378 R C 1.848 178.102 176.300 -0.076 0.000 1.127 378 R CA 1.819 57.856 56.100 -0.104 0.000 0.968 378 R CB -0.587 29.596 30.300 -0.194 0.000 0.861 378 R HN 0.668 nan 8.270 nan 0.000 0.440 379 H N 0.506 119.595 119.070 0.030 0.000 2.357 379 H HA -0.117 4.439 4.556 -0.000 0.000 0.301 379 H C 2.027 177.397 175.328 0.069 0.000 1.082 379 H CA 1.380 57.454 56.048 0.044 0.000 1.342 379 H CB -0.286 29.492 29.762 0.026 0.000 1.389 379 H HN 0.161 nan 8.280 nan 0.000 0.511 380 L N 1.165 122.489 121.223 0.169 0.000 2.042 380 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 380 L C 2.477 179.440 176.870 0.154 0.000 1.076 380 L CA 1.514 56.431 54.840 0.129 0.000 0.749 380 L CB -0.331 41.770 42.059 0.070 0.000 0.893 380 L HN -0.083 nan 8.230 nan 0.000 0.432 381 R N -0.197 120.365 120.500 0.103 0.000 2.081 381 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 381 R C 2.188 178.543 176.300 0.092 0.000 1.131 381 R CA 1.797 57.945 56.100 0.080 0.000 0.960 381 R CB -0.289 30.035 30.300 0.040 0.000 0.856 381 R HN 0.529 nan 8.270 nan 0.000 0.436 382 E N -1.029 119.235 120.200 0.107 0.000 2.118 382 E HA -0.266 4.084 4.350 -0.000 0.000 0.195 382 E C 1.579 178.246 176.600 0.111 0.000 0.992 382 E CA 1.377 57.838 56.400 0.101 0.000 0.804 382 E CB -0.208 29.570 29.700 0.130 0.000 0.741 382 E HN 0.398 nan 8.360 nan 0.000 0.458 383 Y N 1.849 122.178 120.300 0.048 0.000 2.163 383 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 383 Y C 2.239 178.153 175.900 0.024 0.000 1.136 383 Y CA 1.802 59.923 58.100 0.034 0.000 1.147 383 Y CB -0.015 38.465 38.460 0.034 0.000 0.987 383 Y HN -0.044 nan 8.280 nan 0.000 0.509 384 Q N -0.132 119.760 119.800 0.153 0.000 2.135 384 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 384 Q C 1.644 177.623 176.000 -0.036 0.000 0.981 384 Q CA 1.696 57.535 55.803 0.061 0.000 0.856 384 Q CB -0.140 28.660 28.738 0.104 0.000 0.902 384 Q HN 0.518 nan 8.270 nan 0.000 0.425 385 D N 0.496 120.884 120.400 -0.021 0.000 2.144 385 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 385 D C 1.789 178.045 176.300 -0.072 0.000 0.978 385 D CA 0.602 54.583 54.000 -0.032 0.000 0.833 385 D CB -0.149 40.646 40.800 -0.008 0.000 0.961 385 D HN 0.160 nan 8.370 nan 0.000 0.470 386 L N 0.387 121.540 121.223 -0.116 0.000 2.017 386 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 386 L C 2.259 179.016 176.870 -0.188 0.000 1.073 386 L CA 0.901 55.654 54.840 -0.145 0.000 0.745 386 L CB -0.195 41.754 42.059 -0.183 0.000 0.894 386 L HN 0.083 nan 8.230 nan 0.000 0.432 387 L N 0.277 121.321 121.223 -0.299 0.000 2.079 387 L HA -0.273 4.067 4.340 -0.000 0.000 0.210 387 L C 2.164 178.962 176.870 -0.119 0.000 1.081 387 L CA 1.868 56.557 54.840 -0.252 0.000 0.752 387 L CB -0.984 40.895 42.059 -0.300 0.000 0.896 387 L HN 0.331 nan 8.230 nan 0.000 0.433 388 N N -0.967 117.679 118.700 -0.089 0.000 2.142 388 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 388 N C 1.782 177.268 175.510 -0.041 0.000 1.023 388 N CA 1.598 54.619 53.050 -0.048 0.000 0.852 388 N CB 0.121 38.589 38.487 -0.031 0.000 0.998 388 N HN 0.299 nan 8.380 nan 0.000 0.424 389 V N 2.245 122.131 119.914 -0.047 0.000 2.343 389 V HA -0.192 3.927 4.120 -0.000 0.000 0.247 389 V C 2.654 178.729 176.094 -0.032 0.000 1.051 389 V CA 1.415 63.696 62.300 -0.033 0.000 1.036 389 V CB -0.579 31.225 31.823 -0.032 0.000 0.654 389 V HN 0.348 nan 8.190 nan 0.000 0.451 390 K N 0.121 120.491 120.400 -0.051 0.000 2.032 390 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 390 K C 2.060 178.644 176.600 -0.027 0.000 1.048 390 K CA 2.011 58.272 56.287 -0.043 0.000 0.927 390 K CB -0.334 32.125 32.500 -0.068 0.000 0.712 390 K HN 0.426 nan 8.250 nan 0.000 0.441 391 M N 0.033 119.615 119.600 -0.030 0.000 2.296 391 M HA -0.092 4.388 4.480 -0.000 0.000 0.265 391 M C 2.280 178.574 176.300 -0.010 0.000 1.064 391 M CA 1.329 56.619 55.300 -0.017 0.000 1.109 391 M CB -0.212 32.377 32.600 -0.017 0.000 1.396 391 M HN 0.174 nan 8.290 nan 0.000 0.430 392 A N 0.264 123.078 122.820 -0.010 0.000 1.929 392 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 392 A C 1.967 179.555 177.584 0.007 0.000 1.176 392 A CA 1.071 53.106 52.037 -0.004 0.000 0.628 392 A CB -0.469 18.528 19.000 -0.004 0.000 0.816 392 A HN 0.325 nan 8.150 nan 0.000 0.444 393 L N 0.335 121.564 121.223 0.009 0.000 2.083 393 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 393 L C 1.755 178.643 176.870 0.031 0.000 1.083 393 L CA 1.790 56.646 54.840 0.026 0.000 0.752 393 L CB -0.828 41.241 42.059 0.017 0.000 0.899 393 L HN 0.336 nan 8.230 nan 0.000 0.433 394 D N -0.523 119.886 120.400 0.016 0.000 2.123 394 D HA -0.190 4.450 4.640 -0.000 0.000 0.196 394 D C 2.387 178.698 176.300 0.018 0.000 0.992 394 D CA 1.306 55.316 54.000 0.016 0.000 0.833 394 D CB -0.023 40.781 40.800 0.007 0.000 0.954 394 D HN 0.316 nan 8.370 nan 0.000 0.455 395 I N 1.018 121.594 120.570 0.009 0.000 2.226 395 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 395 I C 2.353 178.467 176.117 -0.005 0.000 1.100 395 I CA 1.010 62.308 61.300 -0.003 0.000 1.374 395 I CB -0.159 37.834 38.000 -0.013 0.000 1.057 395 I HN 0.007 nan 8.210 nan 0.000 0.413 396 E N 0.781 120.991 120.200 0.016 0.000 2.023 396 E HA -0.230 4.120 4.350 -0.000 0.000 0.196 396 E C 2.334 179.010 176.600 0.127 0.000 1.003 396 E CA 1.256 57.679 56.400 0.038 0.000 0.809 396 E CB -0.011 29.772 29.700 0.138 0.000 0.755 396 E HN 0.317 nan 8.360 nan 0.000 0.449 397 I N 1.212 121.869 120.570 0.144 0.000 2.113 397 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 397 I C 2.539 178.721 176.117 0.108 0.000 1.064 397 I CA 1.562 62.949 61.300 0.145 0.000 1.320 397 I CB -1.333 36.712 38.000 0.076 0.000 1.028 397 I HN 0.067 nan 8.210 nan 0.000 0.406 398 A N -0.331 122.521 122.820 0.054 0.000 1.978 398 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 398 A C 2.342 179.938 177.584 0.020 0.000 1.170 398 A CA 2.413 54.469 52.037 0.031 0.000 0.636 398 A CB -0.927 18.080 19.000 0.012 0.000 0.810 398 A HN 0.483 nan 8.150 nan 0.000 0.448 399 T N -1.914 112.633 114.554 -0.011 0.000 2.978 399 T HA -0.025 4.325 4.350 -0.000 0.000 0.262 399 T C 1.626 176.291 174.700 -0.058 0.000 1.063 399 T CA 1.123 63.181 62.100 -0.071 0.000 1.140 399 T CB -0.341 68.430 68.868 -0.160 0.000 0.886 399 T HN 0.495 nan 8.240 nan 0.000 0.470 400 Y N 1.886 122.185 120.300 -0.003 0.000 2.352 400 Y HA 0.035 4.585 4.550 -0.000 0.000 0.292 400 Y C 2.495 178.394 175.900 -0.002 0.000 1.136 400 Y CA 0.498 58.596 58.100 -0.003 0.000 1.227 400 Y CB -0.191 38.267 38.460 -0.003 0.000 0.991 400 Y HN 0.101 nan 8.280 nan 0.000 0.545 401 R N -0.097 120.492 120.500 0.148 0.000 2.062 401 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 401 R C 2.295 178.630 176.300 0.057 0.000 1.125 401 R CA 1.253 57.404 56.100 0.085 0.000 0.966 401 R CB -0.302 30.032 30.300 0.057 0.000 0.861 401 R HN 0.171 nan 8.270 nan 0.000 0.433 402 K N 1.438 121.860 120.400 0.037 0.000 2.152 402 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 402 K C 1.998 178.610 176.600 0.020 0.000 1.048 402 K CA 1.205 57.502 56.287 0.018 0.000 0.933 402 K CB -0.045 32.455 32.500 -0.001 0.000 0.721 402 K HN 0.135 nan 8.250 nan 0.000 0.447 403 L N 0.539 121.781 121.223 0.031 0.000 1.988 403 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 403 L C 2.442 179.344 176.870 0.052 0.000 1.071 403 L CA 0.684 55.547 54.840 0.038 0.000 0.744 403 L CB -0.461 41.636 42.059 0.064 0.000 0.893 403 L HN 0.141 nan 8.230 nan 0.000 0.433 404 L N 0.390 121.657 121.223 0.073 0.000 2.137 404 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 404 L C 2.366 179.256 176.870 0.033 0.000 1.085 404 L CA 1.658 56.531 54.840 0.054 0.000 0.760 404 L CB -0.725 41.366 42.059 0.053 0.000 0.893 404 L HN 0.381 nan 8.230 nan 0.000 0.434 405 E N -1.230 118.987 120.200 0.028 0.000 2.533 405 E HA 0.078 4.428 4.350 -0.000 0.000 0.201 405 E C 0.979 177.588 176.600 0.016 0.000 1.097 405 E CA 0.439 56.850 56.400 0.019 0.000 0.887 405 E CB -0.362 29.347 29.700 0.015 0.000 0.855 405 E HN 0.460 nan 8.360 nan 0.000 0.540 406 G N 0.000 108.812 108.800 0.020 0.000 5.446 406 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 406 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 406 G CA 0.000 45.110 45.100 0.017 0.000 0.502 406 G HN 0.000 nan 8.290 nan 0.000 0.925