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 2o6v_1_D DATA FIRST_RESID 301 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGRQL DATA SEQUENCE EDGRTLSDYN IQRESTLHLV LRLRGG 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 M HA 0.000 nan 4.480 nan 0.000 0.000 301 M C 0.000 176.222 176.300 -0.130 0.000 0.000 301 M CA 0.000 55.249 55.300 -0.084 0.000 0.000 301 M CB 0.000 32.553 32.600 -0.078 0.000 0.000 302 Q N 2.219 121.915 119.800 -0.173 0.000 2.230 302 Q HA 0.872 5.212 4.340 0.000 0.000 0.248 302 Q C -0.879 174.853 176.000 -0.447 0.000 0.915 302 Q CA -0.763 54.858 55.803 -0.305 0.000 0.900 302 Q CB 2.482 31.020 28.738 -0.334 0.000 1.229 302 Q HN 0.687 nan 8.270 nan 0.000 0.439 303 I N -2.333 117.887 120.570 -0.583 0.000 3.006 303 I HA 0.583 4.753 4.170 0.000 0.000 0.306 303 I C -1.371 174.310 176.117 -0.727 0.000 1.250 303 I CA -1.186 59.767 61.300 -0.578 0.000 0.996 303 I CB 1.721 39.555 38.000 -0.276 0.000 1.261 303 I HN 0.346 nan 8.210 nan 0.000 0.442 304 F N 3.054 122.981 119.950 -0.037 0.000 2.495 304 F HA 0.738 5.265 4.527 0.000 0.000 0.327 304 F C -0.175 175.586 175.800 -0.064 0.000 1.103 304 F CA -1.145 56.829 58.000 -0.042 0.000 0.949 304 F CB 2.080 41.058 39.000 -0.036 0.000 1.142 304 F HN 0.117 nan 8.300 nan 0.000 0.457 305 V N 2.845 122.819 119.914 0.100 0.000 2.417 305 V HA 0.475 4.596 4.120 0.000 0.000 0.291 305 V C -0.477 175.625 176.094 0.015 0.000 1.024 305 V CA -0.959 61.352 62.300 0.018 0.000 0.861 305 V CB 1.719 33.544 31.823 0.002 0.000 0.985 305 V HN 0.727 nan 8.190 nan 0.000 0.436 306 K N 2.776 123.143 120.400 -0.056 0.000 2.371 306 K HA 0.688 5.008 4.320 0.000 0.000 0.251 306 K C -0.068 176.568 176.600 0.060 0.000 0.934 306 K CA -0.442 55.833 56.287 -0.021 0.000 0.798 306 K CB 2.068 34.525 32.500 -0.072 0.000 1.204 306 K HN 0.844 nan 8.250 nan 0.000 0.427 307 T N 0.541 115.143 114.554 0.079 0.000 2.881 307 T HA 0.234 4.584 4.350 0.000 0.000 0.278 307 T C 1.031 175.803 174.700 0.121 0.000 0.982 307 T CA -0.773 61.385 62.100 0.097 0.000 0.989 307 T CB 0.730 69.632 68.868 0.056 0.000 1.058 307 T HN 0.418 nan 8.240 nan 0.000 0.529 308 L N 1.285 122.563 121.223 0.092 0.000 2.376 308 L HA 0.095 4.435 4.340 0.000 0.000 0.219 308 L C 2.737 179.630 176.870 0.038 0.000 1.133 308 L CA 1.502 56.377 54.840 0.058 0.000 0.816 308 L CB -0.927 41.143 42.059 0.018 0.000 0.933 308 L HN 1.033 nan 8.230 nan 0.000 0.449 309 T N -4.164 110.411 114.554 0.036 0.000 3.194 309 T HA 0.329 4.679 4.350 0.000 0.000 0.251 309 T C 1.484 176.198 174.700 0.024 0.000 1.132 309 T CA 0.433 62.547 62.100 0.024 0.000 1.028 309 T CB -0.024 68.856 68.868 0.019 0.000 0.976 309 T HN 0.382 nan 8.240 nan 0.000 0.535 310 G N 1.477 110.298 108.800 0.035 0.000 2.175 310 G HA2 -0.267 3.693 3.960 0.000 0.000 0.244 310 G HA3 -0.267 3.693 3.960 0.000 0.000 0.244 310 G C -0.012 174.901 174.900 0.022 0.000 0.982 310 G CA 0.051 45.168 45.100 0.027 0.000 0.641 310 G HN 0.799 nan 8.290 nan 0.000 0.527 311 K N 1.524 121.940 120.400 0.026 0.000 2.383 311 K HA 0.454 4.774 4.320 0.000 0.000 0.286 311 K C -0.355 176.260 176.600 0.025 0.000 1.051 311 K CA 0.315 56.616 56.287 0.023 0.000 0.974 311 K CB 0.187 32.701 32.500 0.024 0.000 0.968 311 K HN 0.099 nan 8.250 nan 0.000 0.475 312 T N 5.484 120.051 114.554 0.021 0.000 2.823 312 T HA 0.453 4.803 4.350 0.000 0.000 0.279 312 T C -0.517 174.214 174.700 0.053 0.000 0.998 312 T CA -0.713 61.405 62.100 0.030 0.000 0.994 312 T CB 0.897 69.766 68.868 0.002 0.000 0.960 312 T HN 0.664 nan 8.240 nan 0.000 0.448 313 I N 1.794 122.412 120.570 0.081 0.000 2.569 313 I HA 0.476 4.646 4.170 0.000 0.000 0.290 313 I C -0.931 175.260 176.117 0.123 0.000 1.088 313 I CA -0.524 60.825 61.300 0.081 0.000 1.047 313 I CB 1.999 40.025 38.000 0.043 0.000 1.237 313 I HN 0.514 nan 8.210 nan 0.000 0.421 314 T N 7.870 122.495 114.554 0.118 0.000 2.799 314 T HA 0.567 4.917 4.350 0.000 0.000 0.286 314 T C -0.225 174.459 174.700 -0.027 0.000 0.973 314 T CA -0.377 61.768 62.100 0.076 0.000 1.035 314 T CB 1.127 70.069 68.868 0.124 0.000 0.932 314 T HN 0.373 nan 8.240 nan 0.000 0.469 315 L N 2.133 123.290 121.223 -0.110 0.000 2.341 315 L HA 0.552 4.893 4.340 0.000 0.000 0.267 315 L C 0.056 176.849 176.870 -0.128 0.000 1.009 315 L CA -1.081 53.701 54.840 -0.096 0.000 0.819 315 L CB 2.032 44.038 42.059 -0.089 0.000 1.323 315 L HN 0.423 nan 8.230 nan 0.000 0.425 316 E N 2.343 122.490 120.200 -0.088 0.000 2.133 316 E HA 0.540 4.890 4.350 0.000 0.000 0.274 316 E C -1.009 175.546 176.600 -0.076 0.000 0.930 316 E CA -0.137 56.212 56.400 -0.085 0.000 0.770 316 E CB 2.061 31.727 29.700 -0.057 0.000 1.104 316 E HN 0.421 nan 8.360 nan 0.000 0.403 317 V N 0.400 120.263 119.914 -0.085 0.000 3.181 317 V HA 0.647 4.767 4.120 0.000 0.000 0.307 317 V C -0.754 175.301 176.094 -0.064 0.000 1.310 317 V CA -0.932 61.325 62.300 -0.071 0.000 1.067 317 V CB 2.500 34.273 31.823 -0.083 0.000 1.081 317 V HN 0.349 nan 8.190 nan 0.000 0.453 318 E N 0.572 120.740 120.200 -0.053 0.000 2.256 318 E HA 0.505 4.855 4.350 0.000 0.000 0.267 318 E C -2.374 174.198 176.600 -0.046 0.000 0.892 318 E CA -2.146 54.226 56.400 -0.045 0.000 0.775 318 E CB 2.130 31.810 29.700 -0.034 0.000 1.207 318 E HN 0.495 nan 8.360 nan 0.000 0.420 319 P HA -0.087 nan 4.420 nan 0.000 0.217 319 P C 0.844 178.125 177.300 -0.031 0.000 1.148 319 P CA 1.236 64.311 63.100 -0.041 0.000 0.828 319 P CB 0.364 32.043 31.700 -0.035 0.000 0.783 320 S N -1.382 114.302 115.700 -0.027 0.000 2.603 320 S HA 0.018 4.488 4.470 0.000 0.000 0.220 320 S C 0.387 174.977 174.600 -0.017 0.000 0.967 320 S CA 0.188 58.376 58.200 -0.020 0.000 0.920 320 S CB -0.793 62.396 63.200 -0.019 0.000 0.773 320 S HN 0.186 nan 8.310 nan 0.000 0.529 321 D N 3.265 123.652 120.400 -0.021 0.000 2.424 321 D HA 0.141 4.781 4.640 0.000 0.000 0.244 321 D C 0.678 176.973 176.300 -0.007 0.000 1.134 321 D CA 0.355 54.343 54.000 -0.019 0.000 0.881 321 D CB 0.797 41.580 40.800 -0.029 0.000 1.191 321 D HN 0.257 nan 8.370 nan 0.000 0.445 322 T N -0.591 113.963 114.554 -0.000 0.000 2.904 322 T HA 0.141 4.491 4.350 0.000 0.000 0.290 322 T C 1.750 176.459 174.700 0.014 0.000 1.018 322 T CA -0.895 61.214 62.100 0.016 0.000 1.075 322 T CB 0.771 69.648 68.868 0.015 0.000 0.986 322 T HN 0.083 nan 8.240 nan 0.000 0.523 323 I N 0.948 121.538 120.570 0.034 0.000 2.194 323 I HA -0.163 4.007 4.170 0.000 0.000 0.246 323 I C 2.544 178.664 176.117 0.004 0.000 1.093 323 I CA 1.630 62.938 61.300 0.014 0.000 1.355 323 I CB -1.492 36.525 38.000 0.029 0.000 1.046 323 I HN 0.970 nan 8.210 nan 0.000 0.413 324 E N 1.015 121.222 120.200 0.012 0.000 2.077 324 E HA -0.250 4.100 4.350 0.000 0.000 0.193 324 E C 1.880 178.480 176.600 -0.001 0.000 0.989 324 E CA 1.430 57.834 56.400 0.006 0.000 0.800 324 E CB 0.051 29.756 29.700 0.010 0.000 0.746 324 E HN 0.449 nan 8.360 nan 0.000 0.452 325 N N 0.343 119.041 118.700 -0.003 0.000 2.120 325 N HA -0.146 4.594 4.740 0.000 0.000 0.188 325 N C 1.912 177.413 175.510 -0.015 0.000 1.024 325 N CA 1.362 54.407 53.050 -0.009 0.000 0.852 325 N CB -0.424 38.056 38.487 -0.011 0.000 1.003 325 N HN 0.087 nan 8.380 nan 0.000 0.424 326 V N 1.404 121.306 119.914 -0.020 0.000 2.407 326 V HA -0.182 3.938 4.120 0.000 0.000 0.248 326 V C 2.117 178.198 176.094 -0.022 0.000 1.055 326 V CA 1.439 63.722 62.300 -0.029 0.000 1.049 326 V CB -0.387 31.412 31.823 -0.041 0.000 0.662 326 V HN 0.308 nan 8.190 nan 0.000 0.455 327 K N 0.289 120.681 120.400 -0.015 0.000 2.097 327 K HA -0.075 4.245 4.320 0.000 0.000 0.205 327 K C 2.327 178.923 176.600 -0.007 0.000 1.050 327 K CA 1.333 57.615 56.287 -0.009 0.000 0.938 327 K CB -0.384 32.113 32.500 -0.004 0.000 0.718 327 K HN 0.473 nan 8.250 nan 0.000 0.442 328 A N 1.934 124.749 122.820 -0.008 0.000 1.902 328 A HA -0.208 4.112 4.320 0.000 0.000 0.217 328 A C 1.857 179.436 177.584 -0.009 0.000 1.181 328 A CA 1.555 53.588 52.037 -0.007 0.000 0.623 328 A CB -0.289 18.707 19.000 -0.007 0.000 0.818 328 A HN 0.190 nan 8.150 nan 0.000 0.443 329 K N -0.507 119.885 120.400 -0.013 0.000 2.097 329 K HA -0.070 4.250 4.320 0.000 0.000 0.206 329 K C 1.729 178.322 176.600 -0.013 0.000 1.049 329 K CA 1.223 57.501 56.287 -0.016 0.000 0.933 329 K CB -0.248 32.237 32.500 -0.024 0.000 0.717 329 K HN 0.390 nan 8.250 nan 0.000 0.442 330 I N 1.547 122.110 120.570 -0.011 0.000 2.252 330 I HA -0.250 3.920 4.170 0.000 0.000 0.245 330 I C 2.637 178.752 176.117 -0.002 0.000 1.102 330 I CA 1.458 62.754 61.300 -0.006 0.000 1.385 330 I CB -1.108 36.889 38.000 -0.005 0.000 1.064 330 I HN 0.330 nan 8.210 nan 0.000 0.414 331 Q N 0.918 120.716 119.800 -0.002 0.000 2.050 331 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 331 Q C 1.595 177.594 176.000 -0.001 0.000 0.980 331 Q CA 1.933 57.736 55.803 -0.001 0.000 0.840 331 Q CB 0.021 28.759 28.738 -0.001 0.000 0.898 331 Q HN 0.412 nan 8.270 nan 0.000 0.424 332 D N 0.074 120.472 120.400 -0.003 0.000 2.264 332 D HA -0.104 4.536 4.640 0.000 0.000 0.208 332 D C 1.393 177.691 176.300 -0.002 0.000 0.966 332 D CA 0.981 54.980 54.000 -0.003 0.000 0.864 332 D CB 0.064 40.861 40.800 -0.005 0.000 0.933 332 D HN 0.267 nan 8.370 nan 0.000 0.499 333 K N -0.046 120.353 120.400 -0.002 0.000 2.361 333 K HA 0.002 4.322 4.320 0.000 0.000 0.194 333 K C 0.995 177.597 176.600 0.004 0.000 1.032 333 K CA 0.541 56.828 56.287 0.000 0.000 1.048 333 K CB 0.636 33.135 32.500 -0.001 0.000 0.842 333 K HN -0.168 nan 8.250 nan 0.000 0.526 334 E N -1.793 118.409 120.200 0.004 0.000 2.603 334 E HA 0.129 4.480 4.350 0.000 0.000 0.218 334 E C 0.568 177.171 176.600 0.005 0.000 0.878 334 E CA 0.731 57.135 56.400 0.006 0.000 1.348 334 E CB 1.503 31.208 29.700 0.008 0.000 1.318 334 E HN 0.272 nan 8.360 nan 0.000 0.673 335 G N 2.134 110.936 108.800 0.004 0.000 2.141 335 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 335 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 335 G C 0.233 175.135 174.900 0.004 0.000 0.982 335 G CA 0.282 45.384 45.100 0.003 0.000 0.662 335 G HN 0.200 nan 8.290 nan 0.000 0.527 336 I N 1.653 122.226 120.570 0.004 0.000 2.325 336 I HA 0.307 4.477 4.170 0.000 0.000 0.291 336 I C -1.994 174.126 176.117 0.004 0.000 1.019 336 I CA -2.408 58.895 61.300 0.005 0.000 1.302 336 I CB 1.441 39.445 38.000 0.007 0.000 1.401 336 I HN -0.159 nan 8.210 nan 0.000 0.485 337 P HA 0.090 nan 4.420 nan 0.000 0.268 337 P C -2.072 175.231 177.300 0.004 0.000 1.204 337 P CA -0.976 62.126 63.100 0.004 0.000 0.768 337 P CB 0.290 31.993 31.700 0.004 0.000 0.842 338 P HA -0.222 nan 4.420 nan 0.000 0.216 338 P C 0.799 178.102 177.300 0.005 0.000 1.153 338 P CA 1.573 64.675 63.100 0.003 0.000 0.858 338 P CB -0.261 31.440 31.700 0.002 0.000 0.789 339 D N -0.802 119.602 120.400 0.005 0.000 2.265 339 D HA -0.201 4.439 4.640 0.000 0.000 0.208 339 D C 1.474 177.778 176.300 0.007 0.000 0.977 339 D CA 1.197 55.200 54.000 0.006 0.000 0.871 339 D CB -1.158 39.645 40.800 0.006 0.000 0.925 339 D HN 0.304 nan 8.370 nan 0.000 0.485 340 Q N -0.645 119.159 119.800 0.007 0.000 2.282 340 Q HA 0.147 4.487 4.340 0.000 0.000 0.206 340 Q C 0.053 176.058 176.000 0.009 0.000 0.878 340 Q CA -0.050 55.758 55.803 0.007 0.000 0.944 340 Q CB 0.476 29.219 28.738 0.007 0.000 1.100 340 Q HN 0.417 nan 8.270 nan 0.000 0.509 341 Q N 0.845 120.650 119.800 0.008 0.000 2.230 341 Q HA 0.373 4.713 4.340 0.000 0.000 0.253 341 Q C -0.539 175.467 176.000 0.010 0.000 0.919 341 Q CA -0.391 55.417 55.803 0.010 0.000 0.908 341 Q CB 1.176 29.918 28.738 0.007 0.000 1.245 341 Q HN -0.130 nan 8.270 nan 0.000 0.437 342 R N 2.572 123.080 120.500 0.014 0.000 2.473 342 R HA 0.440 4.780 4.340 0.000 0.000 0.303 342 R C -1.049 175.262 176.300 0.018 0.000 1.002 342 R CA -0.400 55.708 56.100 0.013 0.000 0.884 342 R CB 0.770 31.080 30.300 0.015 0.000 1.173 342 R HN 0.601 nan 8.270 nan 0.000 0.464 343 L N 4.105 125.331 121.223 0.005 0.000 2.357 343 L HA 0.615 4.955 4.340 0.000 0.000 0.273 343 L C 0.133 177.009 176.870 0.010 0.000 1.080 343 L CA -0.701 54.143 54.840 0.006 0.000 0.803 343 L CB 1.028 43.071 42.059 -0.026 0.000 1.174 343 L HN 0.419 nan 8.230 nan 0.000 0.443 344 I N 1.873 122.480 120.570 0.061 0.000 2.722 344 I HA 0.388 4.558 4.170 0.000 0.000 0.295 344 I C -1.365 174.869 176.117 0.196 0.000 1.161 344 I CA -0.370 60.984 61.300 0.090 0.000 1.032 344 I CB 2.716 40.778 38.000 0.103 0.000 1.244 344 I HN 0.293 nan 8.210 nan 0.000 0.421 345 F N 5.442 125.364 119.950 -0.047 0.000 2.617 345 F HA 0.665 5.193 4.527 0.000 0.000 0.325 345 F C 0.388 176.193 175.800 0.009 0.000 1.179 345 F CA -0.585 57.402 58.000 -0.021 0.000 0.965 345 F CB 1.738 40.679 39.000 -0.099 0.000 1.232 345 F HN 0.656 nan 8.300 nan 0.000 0.461 346 A N 3.890 126.456 122.820 -0.423 0.000 2.800 346 A HA 0.181 4.501 4.320 0.000 0.000 0.292 346 A C 1.699 179.208 177.584 -0.125 0.000 1.474 346 A CA 1.397 53.234 52.037 -0.333 0.000 0.744 346 A CB -2.093 16.665 19.000 -0.404 0.000 1.044 346 A HN 2.692 nan 8.150 nan 0.000 0.489 347 G N -1.257 107.499 108.800 -0.073 0.000 2.257 347 G HA2 -0.302 3.658 3.960 0.000 0.000 0.267 347 G HA3 -0.302 3.658 3.960 0.000 0.000 0.267 347 G C 0.215 175.105 174.900 -0.017 0.000 0.984 347 G CA 1.554 46.625 45.100 -0.048 0.000 0.626 347 G HN 2.319 nan 8.290 nan 0.000 0.540 348 R N 0.277 120.778 120.500 0.001 0.000 2.460 348 R HA 0.650 4.990 4.340 0.000 0.000 0.303 348 R C -0.165 176.139 176.300 0.008 0.000 0.968 348 R CA -0.878 55.234 56.100 0.020 0.000 0.889 348 R CB 1.222 31.554 30.300 0.054 0.000 1.123 348 R HN 0.276 nan 8.270 nan 0.000 0.455 349 Q N 2.919 122.724 119.800 0.009 0.000 2.311 349 Q HA 0.133 4.473 4.340 0.000 0.000 0.272 349 Q C -0.371 175.607 176.000 -0.037 0.000 1.012 349 Q CA 0.044 55.843 55.803 -0.007 0.000 0.891 349 Q CB 0.979 29.724 28.738 0.011 0.000 1.201 349 Q HN 0.473 nan 8.270 nan 0.000 0.391 350 L N 2.590 123.742 121.223 -0.118 0.000 2.350 350 L HA 0.247 4.587 4.340 0.000 0.000 0.275 350 L C 0.332 177.208 176.870 0.011 0.000 1.099 350 L CA -0.405 54.304 54.840 -0.219 0.000 0.808 350 L CB 0.578 42.372 42.059 -0.441 0.000 1.149 350 L HN 0.499 nan 8.230 nan 0.000 0.442 351 E N 1.334 121.643 120.200 0.182 0.000 2.289 351 E HA 0.022 4.372 4.350 0.000 0.000 0.278 351 E C -0.293 176.378 176.600 0.119 0.000 1.032 351 E CA -0.593 55.897 56.400 0.149 0.000 0.854 351 E CB 1.207 31.009 29.700 0.171 0.000 1.046 351 E HN 0.488 nan 8.360 nan 0.000 0.409 352 D N 2.847 123.288 120.400 0.067 0.000 2.190 352 D HA -0.130 4.510 4.640 0.000 0.000 0.200 352 D C 1.862 178.192 176.300 0.051 0.000 0.992 352 D CA 1.338 55.367 54.000 0.048 0.000 0.854 352 D CB -0.172 40.646 40.800 0.030 0.000 0.936 352 D HN 0.710 nan 8.370 nan 0.000 0.462 353 G N 0.102 108.934 108.800 0.052 0.000 2.511 353 G HA2 -0.117 3.843 3.960 0.000 0.000 0.217 353 G HA3 -0.117 3.843 3.960 0.000 0.000 0.217 353 G C 0.867 175.791 174.900 0.040 0.000 1.133 353 G CA -0.059 45.063 45.100 0.037 0.000 0.792 353 G HN 0.094 nan 8.290 nan 0.000 0.539 354 R N 0.743 121.287 120.500 0.073 0.000 2.637 354 R HA 0.360 4.700 4.340 0.000 0.000 0.269 354 R C 0.446 176.800 176.300 0.090 0.000 1.089 354 R CA 0.052 56.189 56.100 0.062 0.000 1.177 354 R CB -0.040 30.309 30.300 0.082 0.000 1.091 354 R HN 0.232 nan 8.270 nan 0.000 0.540 355 T N -2.563 112.018 114.554 0.045 0.000 2.936 355 T HA 0.343 4.693 4.350 0.000 0.000 0.282 355 T C 1.745 176.501 174.700 0.093 0.000 1.003 355 T CA -0.944 61.183 62.100 0.045 0.000 1.005 355 T CB 0.845 69.714 68.868 0.001 0.000 1.097 355 T HN 0.419 nan 8.240 nan 0.000 0.532 356 L N 0.978 122.228 121.223 0.044 0.000 2.046 356 L HA -0.106 4.234 4.340 0.000 0.000 0.208 356 L C 3.138 180.016 176.870 0.013 0.000 1.077 356 L CA 1.737 56.588 54.840 0.018 0.000 0.747 356 L CB -0.872 41.148 42.059 -0.065 0.000 0.896 356 L HN 0.942 nan 8.230 nan 0.000 0.432 357 S N -1.214 114.479 115.700 -0.012 0.000 2.419 357 S HA -0.197 4.273 4.470 0.000 0.000 0.233 357 S C 1.518 176.098 174.600 -0.033 0.000 1.016 357 S CA 1.215 59.401 58.200 -0.022 0.000 0.974 357 S CB -0.428 62.756 63.200 -0.027 0.000 0.786 357 S HN 0.384 nan 8.310 nan 0.000 0.492 358 D N 0.946 121.308 120.400 -0.063 0.000 2.144 358 D HA -0.060 4.581 4.640 0.000 0.000 0.199 358 D C 0.836 176.977 176.300 -0.265 0.000 0.984 358 D CA 1.151 55.035 54.000 -0.194 0.000 0.834 358 D CB -0.269 40.342 40.800 -0.317 0.000 0.955 358 D HN 0.640 nan 8.370 nan 0.000 0.465 359 Y N -0.063 120.226 120.300 -0.019 0.000 2.493 359 Y HA 0.118 4.668 4.550 0.000 0.000 0.275 359 Y C 0.666 176.576 175.900 0.018 0.000 1.183 359 Y CA -0.453 57.659 58.100 0.021 0.000 1.258 359 Y CB 0.007 38.472 38.460 0.009 0.000 1.108 359 Y HN -0.188 nan 8.280 nan 0.000 0.521 360 N N 1.238 119.988 118.700 0.084 0.000 2.727 360 N HA -0.241 4.499 4.740 0.000 0.000 0.249 360 N C -0.760 174.749 175.510 -0.003 0.000 1.048 360 N CA 0.386 53.467 53.050 0.052 0.000 0.714 360 N CB -1.380 37.163 38.487 0.093 0.000 0.959 360 N HN 0.436 nan 8.380 nan 0.000 0.544 361 I N 1.260 121.739 120.570 -0.151 0.000 2.396 361 I HA 0.029 4.200 4.170 0.000 0.000 0.289 361 I C 1.136 177.154 176.117 -0.165 0.000 1.056 361 I CA 0.040 61.119 61.300 -0.368 0.000 1.365 361 I CB 0.705 38.356 38.000 -0.582 0.000 1.407 361 I HN 0.188 nan 8.210 nan 0.000 0.509 362 Q N 4.964 124.706 119.800 -0.097 0.000 2.576 362 Q HA 0.492 4.832 4.340 0.000 0.000 0.249 362 Q C -0.372 175.593 176.000 -0.058 0.000 1.041 362 Q CA -1.181 54.592 55.803 -0.050 0.000 0.928 362 Q CB 0.949 29.687 28.738 -0.000 0.000 1.302 362 Q HN 0.531 nan 8.270 nan 0.000 0.504 363 R N 0.346 120.820 120.500 -0.045 0.000 2.585 363 R HA -0.038 4.302 4.340 0.000 0.000 0.275 363 R C -0.569 175.712 176.300 -0.031 0.000 1.018 363 R CA 0.585 56.650 56.100 -0.060 0.000 1.072 363 R CB 0.052 30.329 30.300 -0.039 0.000 0.953 363 R HN 0.753 nan 8.270 nan 0.000 0.419 364 E N 0.390 120.532 120.200 -0.096 0.000 3.496 364 E HA -0.235 4.115 4.350 0.000 0.000 0.300 364 E C -0.737 175.956 176.600 0.155 0.000 0.877 364 E CA 1.288 57.691 56.400 0.004 0.000 1.050 364 E CB -0.958 28.854 29.700 0.186 0.000 1.532 364 E HN 0.781 nan 8.360 nan 0.000 0.447 365 S N 0.128 115.862 115.700 0.056 0.000 2.584 365 S HA 0.281 4.751 4.470 0.000 0.000 0.270 365 S C 0.235 174.949 174.600 0.190 0.000 1.346 365 S CA 0.086 58.373 58.200 0.145 0.000 1.018 365 S CB 1.228 64.444 63.200 0.027 0.000 0.899 365 S HN 0.169 nan 8.310 nan 0.000 0.542 366 T N 2.842 117.561 114.554 0.274 0.000 2.807 366 T HA 0.573 4.923 4.350 0.000 0.000 0.279 366 T C -0.793 174.008 174.700 0.167 0.000 0.993 366 T CA -0.524 61.698 62.100 0.202 0.000 0.970 366 T CB 0.786 69.735 68.868 0.135 0.000 0.950 366 T HN 0.161 nan 8.240 nan 0.000 0.441 367 L N 2.434 123.679 121.223 0.037 0.000 2.304 367 L HA 0.566 4.906 4.340 0.000 0.000 0.268 367 L C 0.269 177.019 176.870 -0.200 0.000 1.010 367 L CA -0.807 54.058 54.840 0.041 0.000 0.813 367 L CB 1.034 43.102 42.059 0.015 0.000 1.315 367 L HN 0.595 nan 8.230 nan 0.000 0.445 368 H N 0.844 119.967 119.070 0.090 0.000 2.621 368 H HA 0.643 5.199 4.556 0.000 0.000 0.360 368 H C -1.282 174.065 175.328 0.032 0.000 1.163 368 H CA -0.690 55.389 56.048 0.052 0.000 1.194 368 H CB 2.571 32.354 29.762 0.034 0.000 1.649 368 H HN 0.295 nan 8.280 nan 0.000 0.532 369 L N 3.151 124.458 121.223 0.139 0.000 2.406 369 L HA 0.383 4.723 4.340 0.000 0.000 0.272 369 L C -1.061 175.852 176.870 0.073 0.000 0.980 369 L CA -0.783 54.103 54.840 0.078 0.000 0.831 369 L CB 1.345 43.431 42.059 0.046 0.000 1.253 369 L HN 0.393 nan 8.230 nan 0.000 0.406 370 V N 3.353 123.298 119.914 0.051 0.000 2.604 370 V HA 0.636 4.756 4.120 0.000 0.000 0.305 370 V C -0.395 175.713 176.094 0.024 0.000 1.043 370 V CA -0.801 61.520 62.300 0.035 0.000 0.888 370 V CB 1.670 33.508 31.823 0.025 0.000 0.995 370 V HN 0.723 nan 8.190 nan 0.000 0.429 371 L N 3.477 124.712 121.223 0.020 0.000 2.399 371 L HA 0.607 4.947 4.340 0.000 0.000 0.266 371 L C 0.567 177.444 176.870 0.011 0.000 1.114 371 L CA -0.753 54.096 54.840 0.015 0.000 0.804 371 L CB 1.021 43.088 42.059 0.014 0.000 1.146 371 L HN 0.612 nan 8.230 nan 0.000 0.451 372 R N 2.284 122.790 120.500 0.010 0.000 2.272 372 R HA 0.110 4.450 4.340 0.000 0.000 0.334 372 R C -0.349 175.955 176.300 0.007 0.000 1.117 372 R CA -0.556 55.549 56.100 0.008 0.000 0.966 372 R CB 0.230 30.535 30.300 0.008 0.000 1.049 372 R HN 0.457 nan 8.270 nan 0.000 0.477 373 L N 2.766 123.993 121.223 0.006 0.000 2.679 373 L HA 0.377 4.718 4.340 0.000 0.000 0.241 373 L C 0.650 177.522 176.870 0.005 0.000 1.441 373 L CA -0.576 54.267 54.840 0.005 0.000 1.181 373 L CB -1.204 40.858 42.059 0.004 0.000 1.451 373 L HN 0.344 nan 8.230 nan 0.000 0.446 374 R N 1.513 122.016 120.500 0.005 0.000 2.609 374 R HA 0.505 4.845 4.340 0.000 0.000 0.271 374 R C 1.341 177.643 176.300 0.003 0.000 1.403 374 R CA 0.432 56.534 56.100 0.004 0.000 1.138 374 R CB -0.452 29.850 30.300 0.004 0.000 1.142 374 R HN 1.044 nan 8.270 nan 0.000 0.559 375 G N 0.285 109.087 108.800 0.003 0.000 2.205 375 G HA2 -0.096 3.864 3.960 0.000 0.000 0.180 375 G HA3 -0.096 3.864 3.960 0.000 0.000 0.180 375 G C 0.210 175.112 174.900 0.003 0.000 1.004 375 G CA -0.456 44.646 45.100 0.003 0.000 0.670 375 G HN 0.954 nan 8.290 nan 0.000 0.496 376 G N 0.000 108.802 108.800 0.003 0.000 5.446 376 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 376 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 376 G CA 0.000 45.102 45.100 0.003 0.000 0.502 376 G HN 0.000 nan 8.290 nan 0.000 0.925