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 1f9f_1_B DATA FIRST_RESID 284 DATA SEQUENCE SHMTPIIHLK GDRNSLKCLR YRLRKHSDHY RDISSTWHWT XXXXXKTGIL DATA SEQUENCE TVTYHSETQR TKFLNTVAIP DSVQILVGYM TM 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 284 S HA 0.000 nan 4.470 nan 0.000 0.327 284 S C 0.000 174.610 174.600 0.016 0.000 1.055 284 S CA 0.000 58.208 58.200 0.014 0.000 1.107 284 S CB 0.000 63.208 63.200 0.013 0.000 0.593 285 H N -0.602 118.483 119.070 0.025 0.000 2.747 285 H HA 1.036 5.592 4.556 -0.000 0.000 0.371 285 H C 0.335 175.690 175.328 0.045 0.000 1.161 285 H CA -0.190 55.876 56.048 0.030 0.000 1.167 285 H CB 0.927 30.711 29.762 0.036 0.000 1.732 285 H HN 2.219 nan 8.280 nan 0.000 0.544 286 M N 2.123 121.747 119.600 0.040 0.000 2.292 286 M HA 0.493 4.973 4.480 -0.000 0.000 0.342 286 M C 0.363 176.752 176.300 0.148 0.000 1.538 286 M CA -0.153 55.186 55.300 0.064 0.000 1.163 286 M CB -1.416 31.161 32.600 -0.037 0.000 1.823 286 M HN 0.817 nan 8.290 nan 0.000 0.462 287 T N 6.039 120.703 114.554 0.183 0.000 2.795 287 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 287 T C -2.666 172.176 174.700 0.236 0.000 0.980 287 T CA -1.093 61.118 62.100 0.185 0.000 1.012 287 T CB 1.098 70.028 68.868 0.103 0.000 0.936 287 T HN 0.658 nan 8.240 nan 0.000 0.457 288 P HA 0.417 nan 4.420 nan 0.000 0.276 288 P C -0.486 176.792 177.300 -0.038 0.000 1.230 288 P CA -0.376 62.638 63.100 -0.142 0.000 0.776 288 P CB 0.382 32.019 31.700 -0.104 0.000 0.888 289 I N 0.576 121.035 120.570 -0.185 0.000 3.458 289 I HA 0.712 4.881 4.170 -0.000 0.000 0.316 289 I C -1.196 174.851 176.117 -0.117 0.000 1.202 289 I CA -1.623 59.645 61.300 -0.052 0.000 0.929 289 I CB 2.380 40.273 38.000 -0.178 0.000 1.340 289 I HN 0.251 nan 8.210 nan 0.000 0.481 290 I N -0.638 119.873 120.570 -0.098 0.000 2.802 290 I HA 0.573 4.743 4.170 -0.000 0.000 0.298 290 I C -1.564 174.452 176.117 -0.168 0.000 1.176 290 I CA -0.477 60.740 61.300 -0.138 0.000 1.025 290 I CB 2.425 40.394 38.000 -0.051 0.000 1.243 290 I HN 0.571 nan 8.210 nan 0.000 0.424 291 H N 5.364 124.446 119.070 0.020 0.000 2.479 291 H HA 0.651 5.207 4.556 -0.000 0.000 0.335 291 H C -0.999 174.323 175.328 -0.011 0.000 1.142 291 H CA -0.645 55.415 56.048 0.019 0.000 1.234 291 H CB 2.534 32.325 29.762 0.048 0.000 1.503 291 H HN 0.515 nan 8.280 nan 0.000 0.510 292 L N 1.961 123.239 121.223 0.092 0.000 2.333 292 L HA 0.509 4.849 4.340 -0.000 0.000 0.280 292 L C 0.250 177.096 176.870 -0.040 0.000 1.004 292 L CA -0.714 54.145 54.840 0.031 0.000 0.820 292 L CB 1.233 43.307 42.059 0.026 0.000 1.247 292 L HN 0.584 nan 8.230 nan 0.000 0.416 293 K N 2.026 122.401 120.400 -0.040 0.000 2.345 293 K HA 0.938 5.258 4.320 -0.000 0.000 0.255 293 K C -0.261 176.301 176.600 -0.064 0.000 0.934 293 K CA 0.025 56.256 56.287 -0.094 0.000 0.801 293 K CB 1.985 34.435 32.500 -0.083 0.000 1.137 293 K HN 0.884 nan 8.250 nan 0.000 0.424 294 G N -0.055 108.695 108.800 -0.083 0.000 2.341 294 G HA2 0.336 4.295 3.960 -0.000 0.000 0.299 294 G HA3 0.336 4.295 3.960 -0.000 0.000 0.299 294 G C -1.640 173.221 174.900 -0.065 0.000 1.274 294 G CA -0.267 44.800 45.100 -0.055 0.000 0.853 294 G HN 0.751 nan 8.290 nan 0.000 0.493 295 D N 0.223 120.594 120.400 -0.048 0.000 2.493 295 D HA 0.033 4.673 4.640 -0.000 0.000 0.240 295 D C 1.591 177.858 176.300 -0.054 0.000 1.142 295 D CA -0.021 53.950 54.000 -0.048 0.000 0.872 295 D CB 0.790 41.570 40.800 -0.033 0.000 1.173 295 D HN 0.468 nan 8.370 nan 0.000 0.467 296 R N 3.244 123.705 120.500 -0.065 0.000 2.103 296 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 296 R C 1.796 178.072 176.300 -0.039 0.000 1.142 296 R CA 1.332 57.395 56.100 -0.061 0.000 0.960 296 R CB -0.210 30.048 30.300 -0.070 0.000 0.858 296 R HN 0.579 nan 8.270 nan 0.000 0.439 297 N N 0.394 119.074 118.700 -0.033 0.000 2.043 297 N HA -0.123 4.617 4.740 -0.000 0.000 0.193 297 N C 1.874 177.376 175.510 -0.013 0.000 1.037 297 N CA 1.491 54.527 53.050 -0.023 0.000 0.851 297 N CB -0.422 38.052 38.487 -0.022 0.000 1.027 297 N HN 0.088 nan 8.380 nan 0.000 0.422 298 S N 1.676 117.366 115.700 -0.016 0.000 2.359 298 S HA -0.063 4.407 4.470 -0.000 0.000 0.222 298 S C 2.213 176.812 174.600 -0.002 0.000 1.038 298 S CA 0.883 59.079 58.200 -0.007 0.000 1.051 298 S CB -0.484 62.708 63.200 -0.012 0.000 0.944 298 S HN 0.247 nan 8.310 nan 0.000 0.433 299 L N 1.398 122.612 121.223 -0.016 0.000 2.081 299 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 299 L C 2.714 179.588 176.870 0.006 0.000 1.080 299 L CA 1.321 56.153 54.840 -0.015 0.000 0.754 299 L CB -0.540 41.491 42.059 -0.047 0.000 0.893 299 L HN 0.287 nan 8.230 nan 0.000 0.433 300 K N 0.043 120.446 120.400 0.006 0.000 2.097 300 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 300 K C 2.142 178.779 176.600 0.062 0.000 1.050 300 K CA 1.744 58.046 56.287 0.025 0.000 0.938 300 K CB -0.161 32.342 32.500 0.004 0.000 0.718 300 K HN 0.385 nan 8.250 nan 0.000 0.442 301 C N 0.805 120.136 119.300 0.051 0.000 2.453 301 C HA -0.100 4.360 4.460 -0.000 0.000 0.277 301 C C 2.675 177.730 174.990 0.108 0.000 1.262 301 C CA 0.319 59.389 59.018 0.088 0.000 1.718 301 C CB -0.916 26.855 27.740 0.053 0.000 2.031 301 C HN 0.526 nan 8.230 nan 0.000 0.480 302 L N 1.785 123.045 121.223 0.062 0.000 2.042 302 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 302 L C 2.714 179.615 176.870 0.052 0.000 1.076 302 L CA 1.911 56.779 54.840 0.048 0.000 0.749 302 L CB -0.881 41.198 42.059 0.034 0.000 0.893 302 L HN 0.286 nan 8.230 nan 0.000 0.432 303 R N -1.941 118.593 120.500 0.057 0.000 2.105 303 R HA -0.257 4.083 4.340 -0.000 0.000 0.239 303 R C 2.364 178.715 176.300 0.085 0.000 1.135 303 R CA 1.902 58.031 56.100 0.047 0.000 0.967 303 R CB -0.577 29.749 30.300 0.043 0.000 0.861 303 R HN 0.537 nan 8.270 nan 0.000 0.442 304 Y N 1.148 121.454 120.300 0.011 0.000 2.184 304 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 304 Y C 2.197 178.114 175.900 0.028 0.000 1.129 304 Y CA 1.505 59.617 58.100 0.020 0.000 1.144 304 Y CB -0.166 38.302 38.460 0.013 0.000 0.995 304 Y HN -0.033 nan 8.280 nan 0.000 0.513 305 R N 0.071 120.551 120.500 -0.032 0.000 2.113 305 R HA -0.235 4.105 4.340 -0.000 0.000 0.231 305 R C 2.354 178.600 176.300 -0.089 0.000 1.129 305 R CA 2.302 58.343 56.100 -0.099 0.000 0.915 305 R CB -1.044 29.244 30.300 -0.019 0.000 0.837 305 R HN 0.364 nan 8.270 nan 0.000 0.430 306 L N 0.247 121.460 121.223 -0.017 0.000 2.054 306 L HA -0.342 3.998 4.340 -0.000 0.000 0.220 306 L C 3.105 180.051 176.870 0.127 0.000 1.081 306 L CA 2.192 57.063 54.840 0.052 0.000 0.780 306 L CB -1.019 41.059 42.059 0.032 0.000 0.893 306 L HN 0.418 nan 8.230 nan 0.000 0.438 307 R N 0.707 121.240 120.500 0.055 0.000 2.244 307 R HA -0.176 4.164 4.340 -0.000 0.000 0.252 307 R C 1.548 177.882 176.300 0.057 0.000 1.177 307 R CA 2.033 58.191 56.100 0.098 0.000 1.004 307 R CB -1.957 28.336 30.300 -0.011 0.000 0.873 307 R HN 0.505 nan 8.270 nan 0.000 0.469 308 K N -0.618 119.773 120.400 -0.016 0.000 2.385 308 K HA 0.519 4.839 4.320 -0.000 0.000 0.229 308 K C 0.294 176.904 176.600 0.017 0.000 1.089 308 K CA 0.584 56.848 56.287 -0.038 0.000 1.060 308 K CB -1.029 31.401 32.500 -0.118 0.000 1.698 308 K HN 1.887 nan 8.250 nan 0.000 0.469 309 H N -1.927 117.183 119.070 0.066 0.000 3.598 309 H HA 0.300 4.856 4.556 -0.000 0.000 0.401 309 H C 1.516 176.936 175.328 0.153 0.000 1.245 309 H CA 0.991 57.090 56.048 0.084 0.000 1.154 309 H CB -1.446 nan 29.762 nan 0.000 1.900 309 H HN 1.222 nan 8.280 nan 0.000 0.372 310 S N 0.388 116.102 115.700 0.024 0.000 2.595 310 S HA 0.214 4.684 4.470 -0.000 0.000 0.235 310 S C 1.957 176.208 174.600 -0.581 0.000 0.974 310 S CA 1.959 59.843 58.200 -0.528 0.000 0.942 310 S CB -1.051 61.990 63.200 -0.265 0.000 0.766 310 S HN 1.404 nan 8.310 nan 0.000 0.536 311 D N -0.370 119.907 120.400 -0.206 0.000 2.103 311 D HA 0.005 4.645 4.640 -0.000 0.000 0.199 311 D C 1.773 178.024 176.300 -0.083 0.000 0.978 311 D CA 1.698 55.623 54.000 -0.124 0.000 0.829 311 D CB -1.527 nan 40.800 nan 0.000 0.981 311 D HN 0.921 nan 8.370 nan 0.000 0.464 312 H N -1.435 117.659 119.070 0.040 0.000 2.563 312 H HA 0.459 5.015 4.556 -0.000 0.000 0.272 312 H C 0.497 176.071 175.328 0.411 0.000 1.005 312 H CA 0.955 57.147 56.048 0.240 0.000 1.171 312 H CB -1.130 28.839 29.762 0.345 0.000 1.351 312 H HN 0.839 nan 8.280 nan 0.000 0.602 313 Y N -4.229 116.151 120.300 0.133 0.000 2.597 313 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 313 Y C 0.689 176.485 175.900 -0.172 0.000 1.097 313 Y CA -1.472 56.550 58.100 -0.132 0.000 1.037 313 Y CB 1.057 39.295 38.460 -0.370 0.000 1.305 313 Y HN -0.036 nan 8.280 nan 0.000 0.463 314 R N 0.324 120.758 120.500 -0.111 0.000 2.046 314 R HA 0.072 4.412 4.340 -0.000 0.000 0.223 314 R C -0.475 175.873 176.300 0.080 0.000 1.179 314 R CA 1.519 57.590 56.100 -0.048 0.000 0.952 314 R CB -0.066 30.212 30.300 -0.037 0.000 0.843 314 R HN 0.905 nan 8.270 nan 0.000 0.439 315 D N -1.197 119.260 120.400 0.095 0.000 2.636 315 D HA 0.418 5.058 4.640 -0.000 0.000 0.275 315 D C -1.378 174.903 176.300 -0.032 0.000 1.130 315 D CA -0.589 53.489 54.000 0.130 0.000 1.031 315 D CB 2.105 42.921 40.800 0.027 0.000 1.451 315 D HN 0.159 nan 8.370 nan 0.000 0.505 316 I N 0.839 121.375 120.570 -0.058 0.000 2.680 316 I HA 0.225 4.394 4.170 -0.000 0.000 0.291 316 I C -0.308 175.776 176.117 -0.054 0.000 1.244 316 I CA -0.262 60.931 61.300 -0.178 0.000 1.042 316 I CB 1.639 39.396 38.000 -0.405 0.000 1.277 316 I HN 0.438 nan 8.210 nan 0.000 0.423 317 S N 4.476 120.168 115.700 -0.013 0.000 2.655 317 S HA 0.556 5.026 4.470 -0.000 0.000 0.265 317 S C 0.254 174.894 174.600 0.067 0.000 1.240 317 S CA -0.239 57.987 58.200 0.042 0.000 0.986 317 S CB 1.308 64.576 63.200 0.114 0.000 0.985 317 S HN 0.725 nan 8.310 nan 0.000 0.562 318 S N 0.096 115.848 115.700 0.086 0.000 2.655 318 S HA 0.413 4.883 4.470 -0.000 0.000 0.265 318 S C 0.014 174.706 174.600 0.154 0.000 1.240 318 S CA -0.763 57.490 58.200 0.089 0.000 0.986 318 S CB -0.097 63.144 63.200 0.068 0.000 0.985 318 S HN 0.780 nan 8.310 nan 0.000 0.562 319 T N 2.911 117.526 114.554 0.102 0.000 2.851 319 T HA 0.366 4.716 4.350 -0.000 0.000 0.298 319 T C -0.165 174.618 174.700 0.138 0.000 0.977 319 T CA -0.286 61.851 62.100 0.062 0.000 1.126 319 T CB -0.276 68.596 68.868 0.006 0.000 0.916 319 T HN 0.696 nan 8.240 nan 0.000 0.529 320 W N 3.075 124.330 121.300 -0.074 0.000 3.060 320 W HA 0.689 5.349 4.660 0.000 0.000 0.346 320 W C -0.919 175.538 176.519 -0.102 0.000 1.194 320 W CA -1.184 56.090 57.345 -0.119 0.000 1.105 320 W CB 0.831 30.135 29.460 -0.260 0.000 1.487 320 W HN 0.863 nan 8.180 nan 0.000 0.592 321 H N -3.484 115.535 119.070 -0.086 0.000 3.014 321 H HA 0.501 5.057 4.556 -0.000 0.000 0.337 321 H C -2.045 173.245 175.328 -0.063 0.000 1.320 321 H CA -1.288 54.596 56.048 -0.273 0.000 1.128 321 H CB 1.112 30.800 29.762 -0.123 0.000 1.862 321 H HN 0.441 nan 8.280 nan 0.000 0.536 322 W N 1.343 122.732 121.300 0.149 0.000 2.311 322 W HA 0.560 5.220 4.660 -0.000 0.000 0.310 322 W C 0.716 177.320 176.519 0.141 0.000 1.274 322 W CA 0.207 57.632 57.345 0.133 0.000 1.215 322 W CB 1.048 30.571 29.460 0.105 0.000 1.227 322 W HN 0.979 nan 8.180 nan 0.000 0.523 330 T N 1.484 115.979 114.554 -0.098 0.000 2.997 330 T HA 0.544 4.894 4.350 -0.000 0.000 0.311 330 T C 0.691 175.315 174.700 -0.127 0.000 1.079 330 T CA 0.660 62.708 62.100 -0.087 0.000 0.982 330 T CB -0.770 68.072 68.868 -0.045 0.000 1.032 330 T HN 1.287 nan 8.240 nan 0.000 0.581 331 G N 3.899 112.604 108.800 -0.157 0.000 2.547 331 G HA2 0.712 4.672 3.960 -0.000 0.000 0.291 331 G HA3 0.712 4.672 3.960 -0.000 0.000 0.291 331 G C -0.742 173.941 174.900 -0.362 0.000 1.211 331 G CA -0.714 44.249 45.100 -0.228 0.000 0.950 331 G HN 0.775 nan 8.290 nan 0.000 0.504 332 I N -0.625 119.587 120.570 -0.596 0.000 2.752 332 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 332 I C -1.537 174.219 176.117 -0.602 0.000 1.219 332 I CA -0.730 60.103 61.300 -0.778 0.000 1.030 332 I CB 2.386 39.429 38.000 -1.594 0.000 1.259 332 I HN 0.201 nan 8.210 nan 0.000 0.423 333 L N 3.702 124.775 121.223 -0.251 0.000 2.385 333 L HA 0.592 4.932 4.340 -0.000 0.000 0.273 333 L C -0.452 176.495 176.870 0.128 0.000 0.990 333 L CA -0.029 54.792 54.840 -0.032 0.000 0.821 333 L CB 2.117 44.152 42.059 -0.039 0.000 1.279 333 L HN 0.547 nan 8.230 nan 0.000 0.412 334 T N 3.598 118.311 114.554 0.264 0.000 2.771 334 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 334 T C -0.565 174.116 174.700 -0.032 0.000 0.982 334 T CA -0.394 61.854 62.100 0.246 0.000 0.978 334 T CB 1.372 70.456 68.868 0.360 0.000 0.930 334 T HN 0.273 nan 8.240 nan 0.000 0.447 335 V N 3.747 123.547 119.914 -0.189 0.000 2.555 335 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 335 V C 0.513 176.273 176.094 -0.558 0.000 1.038 335 V CA -0.917 61.108 62.300 -0.458 0.000 0.887 335 V CB 1.835 33.244 31.823 -0.689 0.000 0.991 335 V HN 1.083 nan 8.190 nan 0.000 0.434 336 T N 1.134 115.334 114.554 -0.591 0.000 2.932 336 T HA 0.825 5.175 4.350 -0.000 0.000 0.289 336 T C -1.179 173.099 174.700 -0.704 0.000 1.039 336 T CA -0.615 61.206 62.100 -0.464 0.000 1.024 336 T CB 1.761 70.520 68.868 -0.180 0.000 1.090 336 T HN 0.388 nan 8.240 nan 0.000 0.496 337 Y N -0.163 120.079 120.300 -0.098 0.000 2.581 337 Y HA 0.434 4.984 4.550 -0.000 0.000 0.345 337 Y C 0.911 176.759 175.900 -0.087 0.000 1.036 337 Y CA -1.122 56.889 58.100 -0.148 0.000 1.042 337 Y CB 1.619 39.965 38.460 -0.190 0.000 1.289 337 Y HN 0.995 nan 8.280 nan 0.000 0.471 338 H N -1.709 117.455 119.070 0.156 0.000 2.539 338 H HA 0.478 5.034 4.556 -0.000 0.000 0.269 338 H C -0.291 175.096 175.328 0.098 0.000 0.980 338 H CA 0.022 56.127 56.048 0.096 0.000 1.152 338 H CB 0.184 29.980 29.762 0.056 0.000 1.407 338 H HN 0.353 nan 8.280 nan 0.000 0.564 339 S N -1.663 114.143 115.700 0.177 0.000 2.578 339 S HA 0.192 4.662 4.470 -0.000 0.000 0.272 339 S C -0.039 174.589 174.600 0.048 0.000 1.145 339 S CA -0.862 57.433 58.200 0.159 0.000 0.835 339 S CB 1.480 64.814 63.200 0.224 0.000 1.104 339 S HN 0.053 nan 8.310 nan 0.000 0.458 340 E N 1.013 121.238 120.200 0.042 0.000 2.204 340 E HA 0.017 4.366 4.350 -0.000 0.000 0.194 340 E C 1.612 178.176 176.600 -0.060 0.000 0.989 340 E CA 1.824 58.204 56.400 -0.033 0.000 0.824 340 E CB -0.314 29.399 29.700 0.023 0.000 0.756 340 E HN 0.710 nan 8.360 nan 0.000 0.477 341 T N 0.257 114.810 114.554 -0.002 0.000 2.622 341 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 341 T C 1.814 176.501 174.700 -0.022 0.000 1.047 341 T CA 1.576 63.679 62.100 0.004 0.000 1.159 341 T CB -0.269 68.628 68.868 0.048 0.000 0.863 341 T HN 0.251 nan 8.240 nan 0.000 0.422 342 Q N 0.492 120.281 119.800 -0.019 0.000 2.234 342 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 342 Q C 2.398 178.334 176.000 -0.108 0.000 0.980 342 Q CA 1.285 57.069 55.803 -0.031 0.000 0.869 342 Q CB -0.029 28.627 28.738 -0.137 0.000 0.912 342 Q HN 0.410 nan 8.270 nan 0.000 0.436 343 R N -0.818 119.454 120.500 -0.381 0.000 2.062 343 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 343 R C 2.046 178.121 176.300 -0.376 0.000 1.128 343 R CA 1.743 57.293 56.100 -0.917 0.000 0.960 343 R CB -0.215 29.443 30.300 -1.070 0.000 0.855 343 R HN 0.167 nan 8.270 nan 0.000 0.432 344 T N 1.137 115.566 114.554 -0.208 0.000 2.788 344 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 344 T C 1.494 176.181 174.700 -0.021 0.000 1.044 344 T CA 1.384 63.430 62.100 -0.090 0.000 1.139 344 T CB -0.020 68.811 68.868 -0.061 0.000 0.867 344 T HN 0.306 nan 8.240 nan 0.000 0.454 345 K N 0.230 120.629 120.400 -0.001 0.000 1.978 345 K HA -0.088 4.232 4.320 -0.000 0.000 0.214 345 K C 1.949 178.599 176.600 0.084 0.000 1.049 345 K CA 1.569 57.880 56.287 0.040 0.000 0.939 345 K CB -0.519 32.016 32.500 0.058 0.000 0.721 345 K HN 0.281 nan 8.250 nan 0.000 0.441 346 F N 2.065 122.003 119.950 -0.021 0.000 2.045 346 F HA -0.297 4.230 4.527 -0.000 0.000 0.297 346 F C 1.918 177.722 175.800 0.007 0.000 1.114 346 F CA 1.654 59.682 58.000 0.047 0.000 1.207 346 F CB -0.337 38.745 39.000 0.137 0.000 0.964 346 F HN -0.026 nan 8.300 nan 0.000 0.486 347 L N -0.160 121.255 121.223 0.320 0.000 2.353 347 L HA -0.226 4.113 4.340 -0.000 0.000 0.220 347 L C 1.569 178.450 176.870 0.019 0.000 1.133 347 L CA 1.466 56.410 54.840 0.174 0.000 0.798 347 L CB -0.724 41.399 42.059 0.107 0.000 0.922 347 L HN 0.323 nan 8.230 nan 0.000 0.445 348 N N -1.962 116.737 118.700 -0.002 0.000 2.299 348 N HA -0.020 4.720 4.740 -0.000 0.000 0.187 348 N C 1.020 176.500 175.510 -0.050 0.000 1.099 348 N CA 0.430 53.466 53.050 -0.023 0.000 0.867 348 N CB 0.555 39.036 38.487 -0.010 0.000 0.974 348 N HN 0.134 nan 8.380 nan 0.000 0.477 349 T N -0.829 113.670 114.554 -0.093 0.000 2.954 349 T HA 0.185 4.535 4.350 -0.000 0.000 0.252 349 T C 0.420 175.014 174.700 -0.176 0.000 0.983 349 T CA -0.077 61.958 62.100 -0.109 0.000 0.941 349 T CB 1.042 69.857 68.868 -0.088 0.000 1.141 349 T HN -0.198 nan 8.240 nan 0.000 0.500 350 V N 2.407 122.138 119.914 -0.306 0.000 2.607 350 V HA 0.720 4.839 4.120 -0.000 0.000 0.289 350 V C 0.126 176.097 176.094 -0.205 0.000 1.053 350 V CA -1.015 61.061 62.300 -0.374 0.000 0.996 350 V CB 1.139 32.428 31.823 -0.891 0.000 0.995 350 V HN 0.447 nan 8.190 nan 0.000 0.476 351 A N 6.228 128.962 122.820 -0.142 0.000 2.276 351 A HA 0.783 5.102 4.320 -0.000 0.000 0.316 351 A C -0.722 176.832 177.584 -0.049 0.000 1.229 351 A CA -0.435 51.557 52.037 -0.075 0.000 0.851 351 A CB 0.300 19.268 19.000 -0.053 0.000 1.165 351 A HN 0.565 nan 8.150 nan 0.000 0.513 352 I N 3.843 124.402 120.570 -0.019 0.000 2.465 352 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 352 I C -2.061 174.060 176.117 0.006 0.000 1.014 352 I CA -2.312 58.992 61.300 0.007 0.000 1.093 352 I CB 1.149 39.171 38.000 0.037 0.000 1.267 352 I HN 0.482 nan 8.210 nan 0.000 0.431 353 P HA 0.173 nan 4.420 nan 0.000 0.271 353 P C 0.136 177.440 177.300 0.006 0.000 1.233 353 P CA -0.129 62.974 63.100 0.004 0.000 0.789 353 P CB 1.281 32.983 31.700 0.003 0.000 0.951 354 D N -0.369 120.033 120.400 0.004 0.000 2.224 354 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 354 D C 1.738 178.040 176.300 0.004 0.000 0.965 354 D CA 1.367 55.370 54.000 0.005 0.000 0.852 354 D CB -0.314 40.488 40.800 0.003 0.000 0.947 354 D HN 0.407 nan 8.370 nan 0.000 0.494 355 S N -0.580 115.121 115.700 0.001 0.000 2.555 355 S HA 0.005 4.475 4.470 -0.000 0.000 0.230 355 S C 0.925 175.524 174.600 -0.003 0.000 0.978 355 S CA -0.150 58.049 58.200 -0.002 0.000 0.934 355 S CB 0.064 63.261 63.200 -0.005 0.000 0.766 355 S HN -0.081 nan 8.310 nan 0.000 0.533 356 V N 2.776 122.691 119.914 0.002 0.000 2.348 356 V HA 0.292 4.412 4.120 -0.000 0.000 0.270 356 V C 0.117 176.219 176.094 0.012 0.000 1.037 356 V CA -0.639 61.663 62.300 0.003 0.000 0.872 356 V CB 1.016 32.845 31.823 0.009 0.000 1.002 356 V HN 0.494 nan 8.190 nan 0.000 0.464 357 Q N 5.018 124.823 119.800 0.009 0.000 2.297 357 Q HA 0.363 4.703 4.340 -0.000 0.000 0.267 357 Q C -0.698 175.323 176.000 0.035 0.000 1.006 357 Q CA -0.153 55.662 55.803 0.020 0.000 0.896 357 Q CB 0.676 29.425 28.738 0.017 0.000 1.186 357 Q HN 0.695 nan 8.270 nan 0.000 0.392 358 I N 4.978 125.574 120.570 0.043 0.000 2.331 358 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 358 I C -0.694 175.456 176.117 0.055 0.000 0.998 358 I CA -0.828 60.505 61.300 0.055 0.000 1.267 358 I CB 1.111 39.146 38.000 0.058 0.000 1.386 358 I HN 0.521 nan 8.210 nan 0.000 0.476 359 L N 8.668 129.933 121.223 0.070 0.000 2.342 359 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 359 L C -0.631 176.251 176.870 0.021 0.000 0.997 359 L CA -0.476 54.410 54.840 0.076 0.000 0.838 359 L CB 1.534 43.683 42.059 0.151 0.000 1.224 359 L HN 0.263 nan 8.230 nan 0.000 0.416 360 V N 5.220 125.128 119.914 -0.010 0.000 2.567 360 V HA 0.967 5.087 4.120 -0.000 0.000 0.289 360 V C 0.746 176.785 176.094 -0.093 0.000 1.049 360 V CA 0.491 62.738 62.300 -0.088 0.000 0.969 360 V CB 0.741 32.507 31.823 -0.095 0.000 0.995 360 V HN 1.027 nan 8.190 nan 0.000 0.471 361 G N 2.936 111.603 108.800 -0.220 0.000 2.450 361 G HA2 0.558 4.518 3.960 -0.000 0.000 0.273 361 G HA3 0.558 4.518 3.960 -0.000 0.000 0.273 361 G C -2.157 172.534 174.900 -0.347 0.000 1.221 361 G CA -0.380 44.646 45.100 -0.124 0.000 0.900 361 G HN 0.403 nan 8.290 nan 0.000 0.483 362 Y N -0.872 119.425 120.300 -0.005 0.000 2.689 362 Y HA 0.798 5.348 4.550 -0.000 0.000 0.333 362 Y C 0.226 176.136 175.900 0.016 0.000 1.190 362 Y CA -0.907 57.194 58.100 0.002 0.000 1.063 362 Y CB 2.266 40.735 38.460 0.015 0.000 1.294 362 Y HN 0.873 nan 8.280 nan 0.000 0.466 363 M N -0.163 119.557 119.600 0.199 0.000 2.534 363 M HA 0.639 5.119 4.480 -0.000 0.000 0.280 363 M C -1.377 174.987 176.300 0.106 0.000 1.217 363 M CA -0.787 54.593 55.300 0.133 0.000 0.893 363 M CB 2.400 35.059 32.600 0.099 0.000 1.730 363 M HN 0.651 nan 8.290 nan 0.000 0.483 364 T N 1.459 116.059 114.554 0.078 0.000 2.910 364 T HA 0.754 5.104 4.350 -0.000 0.000 0.293 364 T C -0.019 174.705 174.700 0.040 0.000 1.015 364 T CA -0.458 61.674 62.100 0.054 0.000 1.094 364 T CB 0.874 69.765 68.868 0.039 0.000 0.968 364 T HN 0.999 nan 8.240 nan 0.000 0.521 365 M N 0.000 119.620 119.600 0.034 0.000 2.572 365 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 365 M CA 0.000 55.312 55.300 0.021 0.000 0.988 365 M CB 0.000 32.609 32.600 0.015 0.000 1.302 365 M HN 0.000 nan 8.290 nan 0.000 0.411