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 1bii_1_B DATA FIRST_RESID 301 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 301 I HA 0.000 nan 4.170 nan 0.000 0.288 301 I C 0.000 176.083 176.117 -0.057 0.000 1.063 301 I CA 0.000 61.184 61.300 -0.193 0.000 1.566 301 I CB 0.000 37.947 38.000 -0.088 0.000 1.214 302 Q N 1.800 121.597 119.800 -0.004 0.000 2.380 302 Q HA 0.424 4.765 4.340 0.002 0.000 0.245 302 Q C -1.283 174.819 176.000 0.169 0.000 0.893 302 Q CA -0.294 55.596 55.803 0.146 0.000 0.922 302 Q CB 3.279 32.078 28.738 0.101 0.000 1.432 302 Q HN 0.123 nan 8.270 nan 0.000 0.434 303 K N 1.829 122.409 120.400 0.300 0.000 2.443 303 K HA 0.435 4.756 4.320 0.002 0.000 0.252 303 K C -0.896 175.865 176.600 0.268 0.000 0.933 303 K CA -0.688 55.745 56.287 0.244 0.000 0.792 303 K CB 2.308 34.940 32.500 0.221 0.000 1.185 303 K HN 0.430 nan 8.250 nan 0.000 0.425 304 T N 4.800 119.461 114.554 0.180 0.000 2.834 304 T HA 0.129 4.480 4.350 0.002 0.000 0.298 304 T C -2.300 172.442 174.700 0.070 0.000 0.966 304 T CA -1.082 61.096 62.100 0.128 0.000 1.141 304 T CB 0.296 69.225 68.868 0.102 0.000 0.905 304 T HN 0.265 nan 8.240 nan 0.000 0.535 305 P HA 0.105 nan 4.420 nan 0.000 0.271 305 P C -0.444 176.856 177.300 0.001 0.000 1.233 305 P CA -0.390 62.686 63.100 -0.040 0.000 0.764 305 P CB 0.540 32.062 31.700 -0.297 0.000 0.825 306 Q N 2.875 122.697 119.800 0.037 0.000 2.267 306 Q HA 0.430 4.771 4.340 0.002 0.000 0.255 306 Q C -0.073 175.934 176.000 0.011 0.000 0.923 306 Q CA -0.388 55.431 55.803 0.026 0.000 0.925 306 Q CB 1.252 30.009 28.738 0.030 0.000 1.195 306 Q HN 0.441 nan 8.270 nan 0.000 0.417 307 I N 1.885 122.472 120.570 0.028 0.000 2.465 307 I HA 0.227 4.398 4.170 0.002 0.000 0.291 307 I C -0.189 175.995 176.117 0.110 0.000 1.014 307 I CA -0.244 61.085 61.300 0.048 0.000 1.093 307 I CB 1.816 39.831 38.000 0.025 0.000 1.267 307 I HN 0.326 nan 8.210 nan 0.000 0.431 308 Q N 4.815 124.732 119.800 0.195 0.000 2.337 308 Q HA 0.693 5.034 4.340 0.002 0.000 0.270 308 Q C -1.486 174.743 176.000 0.383 0.000 1.043 308 Q CA -0.868 55.111 55.803 0.293 0.000 0.794 308 Q CB 3.209 32.140 28.738 0.321 0.000 1.281 308 Q HN 0.383 nan 8.270 nan 0.000 0.446 309 V N 3.724 123.851 119.914 0.355 0.000 2.409 309 V HA 0.618 4.739 4.120 0.002 0.000 0.291 309 V C -1.095 175.253 176.094 0.423 0.000 1.020 309 V CA -0.709 61.739 62.300 0.247 0.000 0.848 309 V CB 0.363 32.296 31.823 0.184 0.000 0.990 309 V HN 0.742 nan 8.190 nan 0.000 0.430 310 Y N 1.600 121.922 120.300 0.036 0.000 2.641 310 Y HA 0.715 5.266 4.550 0.001 0.000 0.333 310 Y C -0.288 175.541 175.900 -0.120 0.000 1.174 310 Y CA -1.299 56.855 58.100 0.090 0.000 1.057 310 Y CB 0.862 39.401 38.460 0.132 0.000 1.322 310 Y HN 0.570 nan 8.280 nan 0.000 0.457 311 S N 1.642 117.383 115.700 0.067 0.000 2.586 311 S HA 0.355 4.826 4.470 0.002 0.000 0.274 311 S C 0.936 175.557 174.600 0.036 0.000 1.281 311 S CA -0.390 57.782 58.200 -0.047 0.000 1.035 311 S CB 1.877 65.183 63.200 0.178 0.000 0.962 311 S HN 1.039 nan 8.310 nan 0.000 0.512 312 R N 0.933 121.357 120.500 -0.127 0.000 2.096 312 R HA -0.076 4.265 4.340 0.002 0.000 0.235 312 R C 0.086 176.194 176.300 -0.320 0.000 1.127 312 R CA 1.230 57.181 56.100 -0.250 0.000 0.968 312 R CB -0.149 29.877 30.300 -0.456 0.000 0.861 312 R HN 0.788 nan 8.270 nan 0.000 0.440 313 H N -0.601 118.516 119.070 0.079 0.000 2.670 313 H HA 0.348 4.905 4.556 0.002 0.000 0.361 313 H C -2.366 173.026 175.328 0.108 0.000 1.169 313 H CA -3.018 53.073 56.048 0.071 0.000 1.198 313 H CB 1.174 30.957 29.762 0.035 0.000 1.700 313 H HN -0.008 nan 8.280 nan 0.000 0.542 314 P HA 0.002 nan 4.420 nan 0.000 0.261 314 P C -2.323 175.090 177.300 0.188 0.000 1.183 314 P CA -0.717 62.492 63.100 0.182 0.000 0.761 314 P CB -0.244 31.531 31.700 0.125 0.000 0.785 315 P HA 0.110 nan 4.420 nan 0.000 0.271 315 P C -0.652 176.735 177.300 0.144 0.000 1.226 315 P CA 0.326 63.573 63.100 0.245 0.000 0.765 315 P CB 1.004 33.004 31.700 0.500 0.000 0.835 316 E N 2.495 122.744 120.200 0.083 0.000 2.241 316 E HA 0.243 4.594 4.350 0.002 0.000 0.263 316 E C -0.657 175.956 176.600 0.022 0.000 0.882 316 E CA -0.936 55.490 56.400 0.045 0.000 0.769 316 E CB 1.191 30.902 29.700 0.018 0.000 1.185 316 E HN 0.370 nan 8.360 nan 0.000 0.415 317 N N 1.176 119.899 118.700 0.038 0.000 2.454 317 N HA 0.190 4.931 4.740 0.002 0.000 0.260 317 N C 0.980 176.493 175.510 0.005 0.000 1.218 317 N CA 1.433 54.502 53.050 0.032 0.000 0.904 317 N CB 1.035 39.551 38.487 0.049 0.000 1.065 317 N HN 0.878 nan 8.380 nan 0.000 0.462 318 G N 0.801 109.596 108.800 -0.010 0.000 2.659 318 G HA2 -0.276 3.685 3.960 0.002 0.000 0.212 318 G HA3 -0.276 3.685 3.960 0.002 0.000 0.212 318 G C 0.195 175.071 174.900 -0.040 0.000 1.226 318 G CA -0.040 45.050 45.100 -0.016 0.000 0.739 318 G HN 0.612 nan 8.290 nan 0.000 0.528 319 K N 3.490 123.860 120.400 -0.050 0.000 2.383 319 K HA 0.550 4.871 4.320 0.002 0.000 0.286 319 K C -2.186 174.343 176.600 -0.117 0.000 1.051 319 K CA -2.134 54.113 56.287 -0.066 0.000 0.974 319 K CB 0.647 33.117 32.500 -0.049 0.000 0.968 319 K HN 0.219 nan 8.250 nan 0.000 0.475 320 P HA 0.046 nan 4.420 nan 0.000 0.266 320 P C -0.676 176.554 177.300 -0.116 0.000 1.193 320 P CA 0.068 63.094 63.100 -0.123 0.000 0.770 320 P CB 0.554 32.220 31.700 -0.057 0.000 0.836 321 N N 1.131 119.735 118.700 -0.160 0.000 3.308 321 N HA 0.397 5.138 4.740 0.002 0.000 0.276 321 N C -1.922 173.663 175.510 0.125 0.000 1.533 321 N CA -0.401 52.628 53.050 -0.036 0.000 0.878 321 N CB 1.240 39.601 38.487 -0.211 0.000 1.566 321 N HN 0.031 nan 8.380 nan 0.000 0.546 322 I N 2.172 122.840 120.570 0.163 0.000 2.436 322 I HA 0.372 4.543 4.170 0.002 0.000 0.289 322 I C -0.525 175.553 176.117 -0.065 0.000 1.010 322 I CA -0.687 60.662 61.300 0.082 0.000 1.098 322 I CB 1.325 39.300 38.000 -0.042 0.000 1.266 322 I HN 0.426 nan 8.210 nan 0.000 0.434 323 L N 7.882 128.872 121.223 -0.388 0.000 2.289 323 L HA 0.509 4.850 4.340 0.002 0.000 0.285 323 L C -0.437 176.091 176.870 -0.570 0.000 1.049 323 L CA 0.134 54.457 54.840 -0.862 0.000 0.804 323 L CB 0.702 41.765 42.059 -1.660 0.000 1.195 323 L HN 0.446 nan 8.230 nan 0.000 0.428 324 N N 3.417 121.721 118.700 -0.660 0.000 2.370 324 N HA 0.427 5.168 4.740 0.002 0.000 0.303 324 N C -1.423 173.806 175.510 -0.469 0.000 1.103 324 N CA -0.364 52.327 53.050 -0.600 0.000 0.848 324 N CB 1.932 39.812 38.487 -1.010 0.000 1.235 324 N HN 0.654 nan 8.380 nan 0.000 0.496 325 c N 3.217 121.699 118.600 -0.196 0.000 2.534 325 c HA 0.379 4.950 4.570 0.002 0.000 0.309 325 c C -1.110 173.061 174.090 0.134 0.000 1.072 325 c CA -0.741 55.567 56.329 -0.036 0.000 1.441 325 c CB -1.556 40.926 42.510 -0.048 0.000 1.906 325 c HN 0.640 nan 8.230 nan 0.000 0.429 326 Y N 5.431 125.786 120.300 0.092 0.000 2.367 326 Y HA 0.650 5.201 4.550 0.002 0.000 0.342 326 Y C -0.496 175.510 175.900 0.176 0.000 0.979 326 Y CA -0.474 57.733 58.100 0.179 0.000 1.161 326 Y CB 1.171 39.822 38.460 0.318 0.000 1.155 326 Y HN 0.506 nan 8.280 nan 0.000 0.503 327 V N 6.890 126.744 119.914 -0.100 0.000 2.409 327 V HA 0.562 4.683 4.120 0.002 0.000 0.291 327 V C -0.029 176.062 176.094 -0.004 0.000 1.020 327 V CA -0.291 61.973 62.300 -0.060 0.000 0.848 327 V CB 1.361 33.181 31.823 -0.005 0.000 0.990 327 V HN 0.904 nan 8.190 nan 0.000 0.430 328 T N 0.763 115.309 114.554 -0.015 0.000 2.693 328 T HA 0.478 4.829 4.350 0.002 0.000 0.278 328 T C -0.156 174.648 174.700 0.173 0.000 0.994 328 T CA -0.579 61.551 62.100 0.050 0.000 1.033 328 T CB 1.764 70.524 68.868 -0.179 0.000 1.342 328 T HN 0.423 nan 8.240 nan 0.000 0.538 329 Q N -0.205 119.655 119.800 0.099 0.000 2.461 329 Q HA -0.161 4.180 4.340 0.002 0.000 0.273 329 Q C -0.567 175.544 176.000 0.185 0.000 1.163 329 Q CA 0.779 56.648 55.803 0.109 0.000 0.929 329 Q CB -2.303 26.487 28.738 0.087 0.000 1.334 329 Q HN 0.757 nan 8.270 nan 0.000 0.499 330 F N -1.746 118.263 119.950 0.099 0.000 2.523 330 F HA 0.867 5.396 4.527 0.002 0.000 0.329 330 F C -0.111 175.847 175.800 0.264 0.000 1.061 330 F CA -1.142 56.879 58.000 0.036 0.000 0.967 330 F CB 1.668 40.490 39.000 -0.297 0.000 1.218 330 F HN 0.039 nan 8.300 nan 0.000 0.480 331 H N 1.491 120.814 119.070 0.421 0.000 3.123 331 H HA 0.340 4.897 4.556 0.001 0.000 0.346 331 H C -3.201 172.430 175.328 0.506 0.000 1.138 331 H CA -1.689 54.600 56.048 0.403 0.000 1.273 331 H CB 2.949 32.892 29.762 0.302 0.000 1.926 331 H HN 0.535 nan 8.280 nan 0.000 0.524 332 P HA 0.125 nan 4.420 nan 0.000 0.275 332 P C -2.178 175.072 177.300 -0.082 0.000 1.270 332 P CA -0.923 62.137 63.100 -0.068 0.000 0.791 332 P CB 0.571 32.272 31.700 0.000 0.000 1.089 333 P HA -0.126 nan 4.420 nan 0.000 0.221 333 P C 0.846 178.124 177.300 -0.037 0.000 1.150 333 P CA 1.316 64.018 63.100 -0.662 0.000 0.800 333 P CB -0.471 30.471 31.700 -1.263 0.000 0.787 334 H N 0.530 119.562 119.070 -0.064 0.000 3.004 334 H HA 0.266 4.822 4.556 0.001 0.000 0.316 334 H C -0.369 174.995 175.328 0.060 0.000 1.014 334 H CA 0.405 56.445 56.048 -0.013 0.000 1.454 334 H CB 0.067 29.798 29.762 -0.051 0.000 1.472 334 H HN -0.002 nan 8.280 nan 0.000 0.571 335 I N 4.215 124.457 120.570 -0.546 0.000 2.918 335 I HA 0.167 4.338 4.170 0.002 0.000 0.301 335 I C -1.526 174.323 176.117 -0.447 0.000 1.312 335 I CA -0.563 60.493 61.300 -0.407 0.000 1.007 335 I CB 2.245 39.898 38.000 -0.578 0.000 1.281 335 I HN 0.520 nan 8.210 nan 0.000 0.440 336 E N 6.623 126.652 120.200 -0.285 0.000 2.218 336 E HA 0.543 4.894 4.350 0.002 0.000 0.263 336 E C -1.480 175.029 176.600 -0.152 0.000 0.879 336 E CA -0.430 55.851 56.400 -0.200 0.000 0.762 336 E CB 2.088 31.715 29.700 -0.121 0.000 1.166 336 E HN 0.460 nan 8.360 nan 0.000 0.415 337 I N 2.481 122.974 120.570 -0.128 0.000 2.474 337 I HA 0.317 4.488 4.170 0.002 0.000 0.294 337 I C -0.146 175.923 176.117 -0.079 0.000 1.005 337 I CA -0.555 60.682 61.300 -0.104 0.000 1.113 337 I CB 2.027 39.971 38.000 -0.094 0.000 1.289 337 I HN 0.246 nan 8.210 nan 0.000 0.436 338 Q N 5.772 125.528 119.800 -0.073 0.000 2.331 338 Q HA 0.611 4.952 4.340 0.002 0.000 0.272 338 Q C -1.548 174.414 176.000 -0.063 0.000 1.062 338 Q CA -0.697 55.069 55.803 -0.062 0.000 0.806 338 Q CB 2.626 31.333 28.738 -0.053 0.000 1.312 338 Q HN 0.562 nan 8.270 nan 0.000 0.431 339 M N 4.117 123.683 119.600 -0.057 0.000 2.227 339 M HA 0.470 4.951 4.480 0.002 0.000 0.335 339 M C -1.289 175.001 176.300 -0.017 0.000 1.053 339 M CA -0.554 54.713 55.300 -0.054 0.000 0.973 339 M CB 1.211 33.761 32.600 -0.084 0.000 1.623 339 M HN 0.423 nan 8.290 nan 0.000 0.434 340 L N 3.111 124.336 121.223 0.004 0.000 2.346 340 L HA 0.615 4.956 4.340 0.002 0.000 0.276 340 L C -0.359 176.551 176.870 0.065 0.000 1.006 340 L CA -0.701 54.152 54.840 0.022 0.000 0.817 340 L CB 1.887 43.941 42.059 -0.008 0.000 1.272 340 L HN 0.595 nan 8.230 nan 0.000 0.421 341 K N 2.846 123.257 120.400 0.018 0.000 2.413 341 K HA 0.295 4.616 4.320 0.002 0.000 0.257 341 K C -0.385 176.146 176.600 -0.114 0.000 0.946 341 K CA -0.551 55.662 56.287 -0.123 0.000 0.823 341 K CB 0.843 33.312 32.500 -0.052 0.000 1.109 341 K HN 0.633 nan 8.250 nan 0.000 0.427 342 N N 3.106 121.713 118.700 -0.155 0.000 2.716 342 N HA -0.232 4.509 4.740 0.002 0.000 0.250 342 N C 0.597 176.104 175.510 -0.006 0.000 1.033 342 N CA 1.505 54.516 53.050 -0.065 0.000 0.727 342 N CB -1.145 37.297 38.487 -0.076 0.000 0.950 342 N HN 1.116 nan 8.380 nan 0.000 0.541 343 G N -1.220 107.597 108.800 0.028 0.000 2.257 343 G HA2 -0.404 3.557 3.960 0.002 0.000 0.267 343 G HA3 -0.404 3.557 3.960 0.002 0.000 0.267 343 G C 0.175 175.084 174.900 0.015 0.000 0.984 343 G CA 1.194 46.316 45.100 0.037 0.000 0.626 343 G HN 0.681 nan 8.290 nan 0.000 0.540 344 K N 0.930 121.332 120.400 0.004 0.000 2.143 344 K HA 0.534 4.855 4.320 0.002 0.000 0.272 344 K C 0.611 177.214 176.600 0.005 0.000 1.001 344 K CA -0.713 55.576 56.287 0.003 0.000 0.915 344 K CB 0.619 33.121 32.500 0.002 0.000 1.047 344 K HN 0.173 nan 8.250 nan 0.000 0.458 345 K N 4.824 125.225 120.400 0.002 0.000 2.368 345 K HA 0.100 4.421 4.320 0.002 0.000 0.282 345 K C -0.521 176.082 176.600 0.005 0.000 1.035 345 K CA -0.243 56.043 56.287 -0.002 0.000 0.973 345 K CB 0.399 32.893 32.500 -0.009 0.000 0.957 345 K HN 0.564 nan 8.250 nan 0.000 0.474 346 I N 7.895 128.470 120.570 0.008 0.000 2.416 346 I HA 0.053 4.224 4.170 0.002 0.000 0.288 346 I C -1.400 174.715 176.117 -0.004 0.000 1.051 346 I CA -1.956 59.354 61.300 0.016 0.000 1.375 346 I CB 1.213 39.229 38.000 0.027 0.000 1.407 346 I HN 0.672 nan 8.210 nan 0.000 0.516 347 P HA -0.116 nan 4.420 nan 0.000 0.214 347 P C 0.044 177.331 177.300 -0.021 0.000 1.162 347 P CA 1.024 64.119 63.100 -0.009 0.000 0.874 347 P CB 0.083 31.783 31.700 -0.001 0.000 0.784 348 K N 1.097 121.485 120.400 -0.020 0.000 2.206 348 K HA 0.387 4.708 4.320 0.002 0.000 0.268 348 K C -1.324 175.236 176.600 -0.067 0.000 1.111 348 K CA -0.379 55.886 56.287 -0.037 0.000 0.955 348 K CB 0.030 32.516 32.500 -0.024 0.000 1.406 348 K HN -0.221 nan 8.250 nan 0.000 0.427 349 V N 4.110 123.970 119.914 -0.089 0.000 2.407 349 V HA 0.221 4.342 4.120 0.002 0.000 0.291 349 V C -0.393 175.587 176.094 -0.189 0.000 1.018 349 V CA -0.798 61.419 62.300 -0.138 0.000 0.842 349 V CB 1.353 33.110 31.823 -0.110 0.000 0.996 349 V HN 0.764 nan 8.190 nan 0.000 0.426 350 E N 5.541 125.537 120.200 -0.340 0.000 2.283 350 E HA 0.533 4.884 4.350 0.002 0.000 0.278 350 E C -0.855 175.496 176.600 -0.415 0.000 1.027 350 E CA -0.454 55.691 56.400 -0.425 0.000 0.843 350 E CB 1.664 30.991 29.700 -0.621 0.000 1.062 350 E HN 0.487 nan 8.360 nan 0.000 0.401 351 M N 1.591 121.085 119.600 -0.176 0.000 2.456 351 M HA 0.415 4.896 4.480 0.002 0.000 0.324 351 M C -0.129 176.203 176.300 0.053 0.000 1.124 351 M CA -0.723 54.556 55.300 -0.035 0.000 0.959 351 M CB 1.583 34.173 32.600 -0.017 0.000 1.692 351 M HN 0.585 nan 8.290 nan 0.000 0.444 352 S N 0.554 116.339 115.700 0.142 0.000 2.672 352 S HA 0.426 4.897 4.470 0.002 0.000 0.271 352 S C -1.163 173.542 174.600 0.175 0.000 1.171 352 S CA -0.665 57.630 58.200 0.159 0.000 0.817 352 S CB 1.744 65.078 63.200 0.224 0.000 1.150 352 S HN 0.852 nan 8.310 nan 0.000 0.478 353 D N 0.370 120.860 120.400 0.150 0.000 2.746 353 D HA -0.171 4.470 4.640 0.002 0.000 0.241 353 D C -0.371 175.945 176.300 0.027 0.000 1.140 353 D CA 1.044 55.150 54.000 0.176 0.000 0.707 353 D CB -0.975 40.060 40.800 0.392 0.000 1.034 353 D HN 0.731 nan 8.370 nan 0.000 0.423 354 M N 1.004 120.600 119.600 -0.007 0.000 2.725 354 M HA 0.216 4.697 4.480 0.002 0.000 0.322 354 M C 0.035 176.273 176.300 -0.103 0.000 1.393 354 M CA 0.422 55.697 55.300 -0.042 0.000 1.452 354 M CB 0.478 33.093 32.600 0.025 0.000 1.242 354 M HN 0.149 nan 8.290 nan 0.000 0.487 355 S N 3.529 119.016 115.700 -0.355 0.000 3.287 355 S HA 0.851 5.322 4.470 0.002 0.000 0.324 355 S C -1.345 173.021 174.600 -0.391 0.000 1.205 355 S CA -0.598 57.419 58.200 -0.304 0.000 1.020 355 S CB 0.744 63.741 63.200 -0.339 0.000 1.398 355 S HN 0.718 nan 8.310 nan 0.000 0.679 356 F N -0.077 119.633 119.950 -0.401 0.000 2.789 356 F HA 0.899 5.427 4.527 0.002 0.000 0.319 356 F C -0.705 175.097 175.800 0.002 0.000 1.168 356 F CA -0.809 56.980 58.000 -0.352 0.000 0.934 356 F CB 0.943 39.461 39.000 -0.804 0.000 1.375 356 F HN 0.490 nan 8.300 nan 0.000 0.480 357 S N 0.149 116.000 115.700 0.251 0.000 2.751 357 S HA 0.406 4.877 4.470 0.002 0.000 0.310 357 S C 0.503 175.065 174.600 -0.064 0.000 1.128 357 S CA -0.980 57.258 58.200 0.063 0.000 0.931 357 S CB 1.659 64.879 63.200 0.033 0.000 1.177 357 S HN 0.599 nan 8.310 nan 0.000 0.530 358 K N 1.841 122.129 120.400 -0.186 0.000 2.097 358 K HA -0.201 4.120 4.320 0.002 0.000 0.214 358 K C 1.389 177.691 176.600 -0.496 0.000 1.052 358 K CA 2.245 58.331 56.287 -0.334 0.000 0.932 358 K CB -0.801 31.568 32.500 -0.217 0.000 0.716 358 K HN 0.856 nan 8.250 nan 0.000 0.455 359 D N -1.986 118.253 120.400 -0.270 0.000 2.378 359 D HA -0.163 4.478 4.640 0.002 0.000 0.227 359 D C 0.313 176.577 176.300 -0.060 0.000 1.012 359 D CA 0.337 54.231 54.000 -0.176 0.000 0.905 359 D CB -0.308 40.469 40.800 -0.039 0.000 0.895 359 D HN 0.417 nan 8.370 nan 0.000 0.532 360 W N -0.199 121.099 121.300 -0.003 0.000 1.277 360 W HA -0.297 4.364 4.660 0.002 0.000 0.236 360 W C 0.585 176.940 176.519 -0.274 0.000 0.973 360 W CA 0.542 57.788 57.345 -0.165 0.000 0.390 360 W CB -2.496 26.835 29.460 -0.216 0.000 1.977 360 W HN 0.142 nan 8.180 nan 0.000 1.223 361 S N 0.750 116.485 115.700 0.059 0.000 2.589 361 S HA 0.539 5.010 4.470 0.002 0.000 0.265 361 S C -0.297 174.217 174.600 -0.145 0.000 1.342 361 S CA -0.345 57.877 58.200 0.036 0.000 1.005 361 S CB 0.910 64.169 63.200 0.098 0.000 0.909 361 S HN 0.065 nan 8.310 nan 0.000 0.555 362 F N 0.786 120.590 119.950 -0.244 0.000 2.483 362 F HA 0.687 5.215 4.527 0.002 0.000 0.329 362 F C 0.099 175.490 175.800 -0.683 0.000 1.064 362 F CA -0.656 57.025 58.000 -0.532 0.000 0.986 362 F CB 1.302 39.719 39.000 -0.972 0.000 1.218 362 F HN 0.792 nan 8.300 nan 0.000 0.484 363 Y N 0.265 120.410 120.300 -0.258 0.000 2.705 363 Y HA 0.837 5.388 4.550 0.002 0.000 0.332 363 Y C -1.721 174.271 175.900 0.153 0.000 1.221 363 Y CA -1.975 56.082 58.100 -0.072 0.000 1.059 363 Y CB 1.589 40.001 38.460 -0.080 0.000 1.298 363 Y HN 0.640 nan 8.280 nan 0.000 0.459 364 I N 1.412 122.238 120.570 0.427 0.000 2.828 364 I HA 0.499 4.670 4.170 0.002 0.000 0.295 364 I C -2.421 173.943 176.117 0.413 0.000 1.459 364 I CA -0.963 60.550 61.300 0.355 0.000 1.015 364 I CB 2.153 40.318 38.000 0.275 0.000 1.345 364 I HN 0.810 nan 8.210 nan 0.000 0.449 365 L N 6.995 128.458 121.223 0.399 0.000 2.316 365 L HA 0.877 5.218 4.340 0.002 0.000 0.280 365 L C -0.542 176.507 176.870 0.298 0.000 1.006 365 L CA -0.060 55.010 54.840 0.383 0.000 0.836 365 L CB 1.013 43.253 42.059 0.301 0.000 1.221 365 L HN 0.662 nan 8.230 nan 0.000 0.418 366 A N 4.116 127.056 122.820 0.200 0.000 2.312 366 A HA 0.836 5.157 4.320 0.002 0.000 0.328 366 A C -1.105 176.548 177.584 0.115 0.000 1.158 366 A CA -0.247 51.847 52.037 0.095 0.000 0.821 366 A CB 0.430 19.427 19.000 -0.005 0.000 1.170 366 A HN 0.976 nan 8.150 nan 0.000 0.490 367 H N -1.748 117.260 119.070 -0.103 0.000 3.042 367 H HA 0.836 5.393 4.556 0.002 0.000 0.346 367 H C -0.698 174.548 175.328 -0.137 0.000 1.294 367 H CA -0.388 55.563 56.048 -0.161 0.000 1.141 367 H CB 1.669 31.338 29.762 -0.156 0.000 1.872 367 H HN 0.652 nan 8.280 nan 0.000 0.541 368 T N -0.066 114.435 114.554 -0.088 0.000 2.821 368 T HA 0.267 4.618 4.350 0.002 0.000 0.306 368 T C -1.355 173.317 174.700 -0.046 0.000 1.313 368 T CA -0.837 61.206 62.100 -0.095 0.000 1.012 368 T CB 1.779 70.573 68.868 -0.123 0.000 1.298 368 T HN 0.727 nan 8.240 nan 0.000 0.502 369 E N 1.358 121.568 120.200 0.017 0.000 2.301 369 E HA 0.595 4.946 4.350 0.002 0.000 0.275 369 E C -0.876 175.833 176.600 0.181 0.000 1.030 369 E CA -0.430 56.024 56.400 0.090 0.000 0.852 369 E CB 0.854 30.590 29.700 0.060 0.000 1.060 369 E HN 0.432 nan 8.360 nan 0.000 0.401 370 F N -1.355 118.508 119.950 -0.145 0.000 2.741 370 F HA 0.462 4.990 4.527 0.002 0.000 0.311 370 F C -1.373 174.363 175.800 -0.106 0.000 1.149 370 F CA -1.171 56.735 58.000 -0.157 0.000 0.930 370 F CB 1.141 39.893 39.000 -0.412 0.000 1.312 370 F HN 0.101 nan 8.300 nan 0.000 0.450 371 T N 3.980 118.337 114.554 -0.327 0.000 2.864 371 T HA 0.484 4.835 4.350 0.002 0.000 0.310 371 T C -2.817 171.701 174.700 -0.304 0.000 1.040 371 T CA -1.186 60.687 62.100 -0.379 0.000 0.977 371 T CB 1.176 69.975 68.868 -0.115 0.000 0.976 371 T HN 0.411 nan 8.240 nan 0.000 0.459 372 P HA 0.239 nan 4.420 nan 0.000 0.266 372 P C -0.423 176.951 177.300 0.123 0.000 1.193 372 P CA 0.012 63.109 63.100 -0.005 0.000 0.770 372 P CB 0.479 32.235 31.700 0.094 0.000 0.836 373 T N 0.112 114.818 114.554 0.253 0.000 2.816 373 T HA 0.199 4.550 4.350 0.002 0.000 0.299 373 T C 0.564 175.364 174.700 0.168 0.000 1.230 373 T CA -0.354 61.848 62.100 0.169 0.000 1.007 373 T CB 1.410 70.366 68.868 0.147 0.000 1.289 373 T HN 0.162 nan 8.240 nan 0.000 0.508 374 E N 0.959 121.220 120.200 0.103 0.000 2.371 374 E HA 0.042 4.393 4.350 0.002 0.000 0.194 374 E C 1.929 178.569 176.600 0.066 0.000 1.012 374 E CA 1.158 57.602 56.400 0.073 0.000 0.860 374 E CB -0.078 29.649 29.700 0.044 0.000 0.811 374 E HN 0.795 nan 8.360 nan 0.000 0.502 375 T N -3.203 111.396 114.554 0.074 0.000 2.969 375 T HA 0.160 4.511 4.350 0.002 0.000 0.250 375 T C 0.526 175.253 174.700 0.046 0.000 1.021 375 T CA -0.459 61.669 62.100 0.048 0.000 1.003 375 T CB 0.225 69.111 68.868 0.031 0.000 1.040 375 T HN -0.175 nan 8.240 nan 0.000 0.492 376 D N 2.474 122.922 120.400 0.081 0.000 2.341 376 D HA 0.352 4.993 4.640 0.002 0.000 0.245 376 D C -0.547 175.769 176.300 0.027 0.000 1.106 376 D CA 0.433 54.437 54.000 0.006 0.000 0.905 376 D CB 1.525 42.335 40.800 0.017 0.000 1.202 376 D HN 0.159 nan 8.370 nan 0.000 0.426 377 T N 1.857 116.333 114.554 -0.131 0.000 2.824 377 T HA 0.390 4.741 4.350 0.002 0.000 0.282 377 T C -0.802 173.840 174.700 -0.097 0.000 0.993 377 T CA -0.484 61.629 62.100 0.023 0.000 0.967 377 T CB 0.581 69.472 68.868 0.039 0.000 0.960 377 T HN 0.136 nan 8.240 nan 0.000 0.441 378 Y N 1.035 121.546 120.300 0.351 0.000 2.524 378 Y HA 0.785 5.336 4.550 0.002 0.000 0.344 378 Y C 0.283 176.331 175.900 0.247 0.000 1.012 378 Y CA -0.771 57.471 58.100 0.236 0.000 1.068 378 Y CB 2.016 40.548 38.460 0.121 0.000 1.249 378 Y HN 0.861 nan 8.280 nan 0.000 0.468 379 A N 0.425 123.368 122.820 0.205 0.000 2.599 379 A HA 0.694 5.015 4.320 0.002 0.000 0.290 379 A C -1.925 175.615 177.584 -0.073 0.000 1.101 379 A CA -0.738 51.282 52.037 -0.029 0.000 0.674 379 A CB 1.138 19.858 19.000 -0.466 0.000 1.277 379 A HN 0.827 nan 8.150 nan 0.000 0.419 380 c N 0.476 119.003 118.600 -0.121 0.000 2.441 380 c HA 0.857 5.428 4.570 0.002 0.000 0.318 380 c C -0.194 173.826 174.090 -0.116 0.000 1.222 380 c CA -0.467 55.805 56.329 -0.096 0.000 1.474 380 c CB 0.799 43.271 42.510 -0.064 0.000 2.125 380 c HN 0.954 nan 8.230 nan 0.000 0.479 381 R N 4.575 125.015 120.500 -0.100 0.000 2.393 381 R HA 0.755 5.096 4.340 0.002 0.000 0.315 381 R C -1.726 174.523 176.300 -0.086 0.000 0.952 381 R CA -0.323 55.720 56.100 -0.094 0.000 0.842 381 R CB 1.314 31.564 30.300 -0.084 0.000 1.163 381 R HN 0.642 nan 8.270 nan 0.000 0.450 382 V N 4.891 124.754 119.914 -0.085 0.000 2.448 382 V HA 0.351 4.472 4.120 0.002 0.000 0.295 382 V C -0.347 175.701 176.094 -0.077 0.000 1.025 382 V CA -0.751 61.487 62.300 -0.104 0.000 0.859 382 V CB 1.651 33.395 31.823 -0.131 0.000 0.988 382 V HN 0.697 nan 8.190 nan 0.000 0.431 383 K N 4.067 124.418 120.400 -0.081 0.000 2.265 383 K HA 0.516 4.837 4.320 0.002 0.000 0.267 383 K C -0.910 175.682 176.600 -0.015 0.000 0.994 383 K CA -0.524 55.738 56.287 -0.042 0.000 0.860 383 K CB 0.624 33.100 32.500 -0.040 0.000 1.099 383 K HN 0.885 nan 8.250 nan 0.000 0.448 384 H N 2.823 121.830 119.070 -0.105 0.000 2.954 384 H HA 0.098 4.655 4.556 0.002 0.000 0.361 384 H C -0.421 174.892 175.328 -0.025 0.000 1.122 384 H CA -0.546 55.441 56.048 -0.100 0.000 1.217 384 H CB 1.835 31.492 29.762 -0.174 0.000 1.776 384 H HN 0.689 nan 8.280 nan 0.000 0.533 385 D N 2.074 122.133 120.400 -0.569 0.000 2.311 385 D HA -0.158 4.483 4.640 0.002 0.000 0.212 385 D C 1.870 178.031 176.300 -0.232 0.000 0.972 385 D CA 1.543 55.342 54.000 -0.337 0.000 0.887 385 D CB 0.061 40.706 40.800 -0.258 0.000 0.915 385 D HN 0.569 nan 8.370 nan 0.000 0.497 386 S N -0.333 115.224 115.700 -0.238 0.000 2.474 386 S HA -0.090 4.381 4.470 0.002 0.000 0.235 386 S C 1.003 175.646 174.600 0.071 0.000 0.997 386 S CA 0.197 58.436 58.200 0.066 0.000 0.949 386 S CB -0.367 63.028 63.200 0.324 0.000 0.766 386 S HN 0.253 nan 8.310 nan 0.000 0.517 387 M N -0.405 119.225 119.600 0.051 0.000 2.464 387 M HA 0.811 5.292 4.480 0.002 0.000 0.308 387 M C 0.933 177.240 176.300 0.013 0.000 1.127 387 M CA -0.608 54.717 55.300 0.041 0.000 0.913 387 M CB 1.836 34.470 32.600 0.057 0.000 1.689 387 M HN -0.071 nan 8.290 nan 0.000 0.445 388 A N 1.842 124.669 122.820 0.011 0.000 1.852 388 A HA -0.078 4.243 4.320 0.002 0.000 0.217 388 A C 0.783 178.368 177.584 0.002 0.000 1.215 388 A CA 1.555 53.595 52.037 0.004 0.000 0.641 388 A CB -0.369 18.636 19.000 0.007 0.000 0.838 388 A HN 0.900 nan 8.150 nan 0.000 0.450 389 E N -0.439 119.765 120.200 0.006 0.000 2.232 389 E HA 0.419 4.770 4.350 0.002 0.000 0.265 389 E C -2.525 174.076 176.600 0.002 0.000 1.001 389 E CA -2.448 53.954 56.400 0.003 0.000 0.870 389 E CB 1.100 30.803 29.700 0.005 0.000 1.175 389 E HN 0.304 nan 8.360 nan 0.000 0.407 390 P HA 0.056 nan 4.420 nan 0.000 0.272 390 P C -1.238 176.052 177.300 -0.016 0.000 1.223 390 P CA -0.061 63.030 63.100 -0.015 0.000 0.784 390 P CB 0.654 32.339 31.700 -0.024 0.000 0.923 391 K N 0.774 121.158 120.400 -0.026 0.000 2.307 391 K HA 0.366 4.687 4.320 0.002 0.000 0.263 391 K C -0.760 175.806 176.600 -0.058 0.000 0.973 391 K CA -0.373 55.898 56.287 -0.027 0.000 0.846 391 K CB 0.694 33.186 32.500 -0.014 0.000 1.100 391 K HN 0.268 nan 8.250 nan 0.000 0.438 392 T N 3.523 118.032 114.554 -0.076 0.000 2.744 392 T HA 0.280 4.631 4.350 0.002 0.000 0.291 392 T C -0.851 173.738 174.700 -0.185 0.000 0.957 392 T CA -0.508 61.491 62.100 -0.169 0.000 1.002 392 T CB 0.860 69.594 68.868 -0.222 0.000 0.919 392 T HN 0.289 nan 8.240 nan 0.000 0.468 393 V N 5.144 124.949 119.914 -0.182 0.000 2.378 393 V HA 0.359 4.480 4.120 0.002 0.000 0.288 393 V C -0.677 175.347 176.094 -0.117 0.000 1.016 393 V CA -1.091 61.160 62.300 -0.081 0.000 0.840 393 V CB 0.542 32.377 31.823 0.019 0.000 0.994 393 V HN 0.765 nan 8.190 nan 0.000 0.431 394 Y N 2.435 122.801 120.300 0.109 0.000 2.336 394 Y HA 0.224 4.775 4.550 0.001 0.000 0.331 394 Y C 0.236 176.270 175.900 0.224 0.000 1.211 394 Y CA -0.037 58.154 58.100 0.153 0.000 1.346 394 Y CB 0.564 39.089 38.460 0.109 0.000 1.271 394 Y HN 0.762 nan 8.280 nan 0.000 0.538 395 W N 4.959 126.404 121.300 0.241 0.000 2.303 395 W HA 0.186 4.847 4.660 0.001 0.000 0.318 395 W C -0.742 175.886 176.519 0.181 0.000 1.362 395 W CA -0.827 56.623 57.345 0.175 0.000 1.234 395 W CB 0.316 29.872 29.460 0.159 0.000 1.248 395 W HN 0.428 nan 8.180 nan 0.000 0.546 396 D N 6.292 126.627 120.400 -0.109 0.000 2.462 396 D HA 0.136 4.777 4.640 0.002 0.000 0.245 396 D C 1.282 177.325 176.300 -0.428 0.000 1.122 396 D CA -0.527 53.312 54.000 -0.267 0.000 0.864 396 D CB 1.037 41.811 40.800 -0.043 0.000 1.098 396 D HN 0.665 nan 8.370 nan 0.000 0.541 397 R N 2.853 122.889 120.500 -0.773 0.000 2.092 397 R HA -0.115 4.226 4.340 0.002 0.000 0.231 397 R C -0.496 175.745 176.300 -0.098 0.000 1.119 397 R CA 1.300 57.091 56.100 -0.516 0.000 0.970 397 R CB -0.288 29.593 30.300 -0.699 0.000 0.864 397 R HN 0.305 nan 8.270 nan 0.000 0.440 398 D N 0.859 121.196 120.400 -0.104 0.000 2.590 398 D HA 0.190 4.831 4.640 0.002 0.000 0.280 398 D C -0.236 176.054 176.300 -0.017 0.000 1.197 398 D CA -0.599 53.387 54.000 -0.024 0.000 0.967 398 D CB 0.958 41.744 40.800 -0.024 0.000 0.987 398 D HN 0.095 nan 8.370 nan 0.000 0.508 399 M N 0.000 119.606 119.600 0.011 0.000 2.572 399 M HA 0.000 4.481 4.480 0.002 0.000 0.227 399 M CA 0.000 55.310 55.300 0.017 0.000 0.988 399 M CB 0.000 32.627 32.600 0.044 0.000 1.302 399 M HN 0.000 nan 8.290 nan 0.000 0.411