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 1nbf_1_D DATA FIRST_RESID 301 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 176.221 176.300 -0.132 0.000 0.000 301 M CA 0.000 55.244 55.300 -0.093 0.000 0.000 301 M CB 0.000 32.543 32.600 -0.094 0.000 0.000 302 Q N 2.642 122.335 119.800 -0.177 0.000 2.271 302 Q HA 0.826 5.166 4.340 0.001 0.000 0.258 302 Q C -1.381 174.348 176.000 -0.452 0.000 0.936 302 Q CA -0.760 54.884 55.803 -0.264 0.000 0.909 302 Q CB 1.799 30.393 28.738 -0.240 0.000 1.253 302 Q HN 0.723 nan 8.270 nan 0.000 0.440 303 I N -0.735 119.546 120.570 -0.482 0.000 3.206 303 I HA 0.665 4.835 4.170 0.001 0.000 0.313 303 I C -1.318 174.414 176.117 -0.641 0.000 1.103 303 I CA -1.244 59.700 61.300 -0.594 0.000 0.985 303 I CB 1.844 39.649 38.000 -0.326 0.000 1.240 303 I HN 0.462 nan 8.210 nan 0.000 0.464 304 F N 1.263 121.164 119.950 -0.083 0.000 2.556 304 F HA 0.789 5.316 4.527 0.000 0.000 0.327 304 F C -0.403 175.331 175.800 -0.111 0.000 1.059 304 F CA -1.145 56.807 58.000 -0.080 0.000 0.953 304 F CB 2.197 41.158 39.000 -0.065 0.000 1.227 304 F HN 0.106 nan 8.300 nan 0.000 0.478 305 V N 1.542 121.526 119.914 0.117 0.000 2.623 305 V HA 0.338 4.458 4.120 0.001 0.000 0.304 305 V C -0.843 175.243 176.094 -0.014 0.000 1.054 305 V CA -1.028 61.270 62.300 -0.003 0.000 0.882 305 V CB 1.955 33.773 31.823 -0.009 0.000 1.002 305 V HN 0.572 nan 8.190 nan 0.000 0.424 306 K N 3.471 123.825 120.400 -0.077 0.000 2.262 306 K HA 0.529 4.850 4.320 0.001 0.000 0.282 306 K C 0.461 177.068 176.600 0.013 0.000 1.066 306 K CA -0.056 56.215 56.287 -0.025 0.000 0.901 306 K CB 0.948 33.450 32.500 0.004 0.000 1.089 306 K HN 0.951 nan 8.250 nan 0.000 0.476 307 T N 1.230 115.795 114.554 0.017 0.000 2.771 307 T HA 0.125 4.475 4.350 0.001 0.000 0.290 307 T C 1.165 175.882 174.700 0.028 0.000 1.005 307 T CA -0.661 61.451 62.100 0.020 0.000 0.944 307 T CB 0.365 69.242 68.868 0.014 0.000 1.147 307 T HN 0.299 nan 8.240 nan 0.000 0.534 308 L N 1.200 122.437 121.223 0.023 0.000 2.131 308 L HA 0.034 4.374 4.340 0.001 0.000 0.210 308 L C 3.002 179.883 176.870 0.019 0.000 1.092 308 L CA 2.289 57.142 54.840 0.023 0.000 0.759 308 L CB -1.709 40.361 42.059 0.017 0.000 0.903 308 L HN 1.051 nan 8.230 nan 0.000 0.435 309 T N -3.675 110.888 114.554 0.015 0.000 3.160 309 T HA 0.220 4.570 4.350 0.001 0.000 0.257 309 T C 1.467 176.174 174.700 0.012 0.000 1.147 309 T CA 0.517 62.624 62.100 0.011 0.000 1.064 309 T CB -0.357 68.515 68.868 0.008 0.000 0.949 309 T HN 0.455 nan 8.240 nan 0.000 0.526 310 G N 1.123 109.934 108.800 0.018 0.000 2.148 310 G HA2 -0.245 3.715 3.960 0.001 0.000 0.254 310 G HA3 -0.245 3.715 3.960 0.001 0.000 0.254 310 G C -0.094 174.813 174.900 0.011 0.000 0.981 310 G CA 0.164 45.276 45.100 0.020 0.000 0.670 310 G HN 0.666 nan 8.290 nan 0.000 0.528 311 K N 0.410 120.814 120.400 0.006 0.000 2.123 311 K HA 0.562 4.882 4.320 0.001 0.000 0.259 311 K C -0.232 176.364 176.600 -0.007 0.000 0.960 311 K CA -0.440 55.845 56.287 -0.004 0.000 0.872 311 K CB 1.340 33.838 32.500 -0.003 0.000 1.079 311 K HN 0.053 nan 8.250 nan 0.000 0.440 312 T N 3.443 117.981 114.554 -0.027 0.000 2.743 312 T HA 0.353 4.703 4.350 0.001 0.000 0.293 312 T C 0.220 174.922 174.700 0.004 0.000 0.945 312 T CA -0.590 61.489 62.100 -0.035 0.000 1.030 312 T CB -0.128 68.665 68.868 -0.124 0.000 0.912 312 T HN 0.462 nan 8.240 nan 0.000 0.483 313 I N 0.693 121.295 120.570 0.053 0.000 2.750 313 I HA 0.794 4.964 4.170 0.001 0.000 0.308 313 I C 0.327 176.546 176.117 0.169 0.000 1.016 313 I CA -1.060 60.288 61.300 0.081 0.000 1.098 313 I CB 2.126 40.153 38.000 0.045 0.000 1.279 313 I HN 0.505 nan 8.210 nan 0.000 0.454 314 T N 2.533 117.178 114.554 0.152 0.000 2.928 314 T HA 0.710 5.060 4.350 0.001 0.000 0.284 314 T C -0.521 174.188 174.700 0.015 0.000 1.008 314 T CA -0.735 61.443 62.100 0.129 0.000 1.057 314 T CB 1.556 70.492 68.868 0.113 0.000 1.018 314 T HN 0.586 nan 8.240 nan 0.000 0.493 315 L N 1.262 122.449 121.223 -0.060 0.000 2.431 315 L HA 0.527 4.868 4.340 0.001 0.000 0.266 315 L C -0.686 176.123 176.870 -0.102 0.000 0.978 315 L CA -1.043 53.756 54.840 -0.068 0.000 0.822 315 L CB 2.418 44.434 42.059 -0.071 0.000 1.310 315 L HN 0.702 nan 8.230 nan 0.000 0.409 316 E N 2.831 122.987 120.200 -0.074 0.000 2.115 316 E HA 0.536 4.886 4.350 0.001 0.000 0.282 316 E C -0.997 175.560 176.600 -0.071 0.000 0.987 316 E CA -0.382 55.972 56.400 -0.077 0.000 0.797 316 E CB 1.275 30.944 29.700 -0.052 0.000 1.086 316 E HN 0.353 nan 8.360 nan 0.000 0.397 317 V N 0.936 120.800 119.914 -0.084 0.000 3.156 317 V HA 0.776 4.897 4.120 0.001 0.000 0.310 317 V C -0.652 175.403 176.094 -0.065 0.000 1.234 317 V CA -1.064 61.193 62.300 -0.072 0.000 1.065 317 V CB 2.004 33.776 31.823 -0.085 0.000 1.088 317 V HN 0.502 nan 8.190 nan 0.000 0.451 318 E N 0.326 120.495 120.200 -0.052 0.000 2.312 318 E HA 0.629 4.979 4.350 0.001 0.000 0.267 318 E C -2.370 174.206 176.600 -0.040 0.000 0.894 318 E CA -2.335 54.039 56.400 -0.043 0.000 0.773 318 E CB 2.482 32.163 29.700 -0.031 0.000 1.241 318 E HN 0.479 nan 8.360 nan 0.000 0.432 319 P HA -0.157 nan 4.420 nan 0.000 0.217 319 P C 0.561 177.851 177.300 -0.017 0.000 1.148 319 P CA 1.396 64.479 63.100 -0.028 0.000 0.828 319 P CB 0.280 31.966 31.700 -0.024 0.000 0.783 320 S N -2.869 112.821 115.700 -0.017 0.000 2.593 320 S HA 0.027 4.497 4.470 0.001 0.000 0.217 320 S C 0.684 175.280 174.600 -0.007 0.000 0.966 320 S CA -0.154 58.040 58.200 -0.011 0.000 0.914 320 S CB -0.772 62.421 63.200 -0.012 0.000 0.776 320 S HN 0.030 nan 8.310 nan 0.000 0.523 321 D N 3.773 124.166 120.400 -0.011 0.000 2.443 321 D HA 0.153 4.793 4.640 0.001 0.000 0.239 321 D C 0.690 176.993 176.300 0.006 0.000 1.136 321 D CA 0.686 54.680 54.000 -0.009 0.000 0.879 321 D CB 1.191 41.979 40.800 -0.021 0.000 1.195 321 D HN 0.494 nan 8.370 nan 0.000 0.443 322 T N -0.912 113.647 114.554 0.009 0.000 2.874 322 T HA 0.206 4.556 4.350 0.001 0.000 0.281 322 T C 1.802 176.518 174.700 0.027 0.000 0.994 322 T CA -0.918 61.198 62.100 0.026 0.000 1.015 322 T CB 0.879 69.760 68.868 0.022 0.000 1.028 322 T HN 0.130 nan 8.240 nan 0.000 0.523 323 I N 0.965 121.565 120.570 0.050 0.000 2.361 323 I HA -0.118 4.052 4.170 0.001 0.000 0.251 323 I C 2.401 178.525 176.117 0.012 0.000 1.133 323 I CA 1.351 62.669 61.300 0.030 0.000 1.413 323 I CB -1.494 36.537 38.000 0.052 0.000 1.073 323 I HN 0.798 nan 8.210 nan 0.000 0.424 324 E N 0.808 121.019 120.200 0.018 0.000 2.110 324 E HA -0.198 4.152 4.350 0.001 0.000 0.193 324 E C 1.819 178.420 176.600 0.002 0.000 0.988 324 E CA 1.210 57.616 56.400 0.010 0.000 0.804 324 E CB -0.346 29.361 29.700 0.012 0.000 0.745 324 E HN 0.643 nan 8.360 nan 0.000 0.458 325 N N 0.691 119.391 118.700 0.000 0.000 2.058 325 N HA -0.141 4.600 4.740 0.001 0.000 0.191 325 N C 2.011 177.513 175.510 -0.014 0.000 1.037 325 N CA 1.171 54.217 53.050 -0.007 0.000 0.848 325 N CB -0.006 38.476 38.487 -0.008 0.000 1.021 325 N HN -0.068 nan 8.380 nan 0.000 0.422 326 V N 1.895 121.798 119.914 -0.018 0.000 2.255 326 V HA -0.268 3.852 4.120 0.001 0.000 0.247 326 V C 2.043 178.123 176.094 -0.023 0.000 1.051 326 V CA 1.692 63.974 62.300 -0.030 0.000 1.018 326 V CB -0.480 31.317 31.823 -0.043 0.000 0.641 326 V HN 0.296 nan 8.190 nan 0.000 0.445 327 K N 0.176 120.567 120.400 -0.016 0.000 2.160 327 K HA -0.190 4.131 4.320 0.001 0.000 0.206 327 K C 2.270 178.865 176.600 -0.008 0.000 1.047 327 K CA 1.503 57.784 56.287 -0.011 0.000 0.930 327 K CB -0.432 32.066 32.500 -0.005 0.000 0.720 327 K HN 0.514 nan 8.250 nan 0.000 0.450 328 A N 1.827 124.642 122.820 -0.008 0.000 1.873 328 A HA -0.187 4.133 4.320 0.001 0.000 0.215 328 A C 1.882 179.460 177.584 -0.009 0.000 1.186 328 A CA 1.499 53.532 52.037 -0.007 0.000 0.616 328 A CB -0.269 18.727 19.000 -0.006 0.000 0.823 328 A HN 0.186 nan 8.150 nan 0.000 0.442 329 K N -0.459 119.932 120.400 -0.014 0.000 2.209 329 K HA 0.017 4.337 4.320 0.001 0.000 0.204 329 K C 1.658 178.250 176.600 -0.013 0.000 1.048 329 K CA 1.233 57.511 56.287 -0.016 0.000 0.940 329 K CB -0.270 32.216 32.500 -0.024 0.000 0.729 329 K HN 0.547 nan 8.250 nan 0.000 0.451 330 I N 0.804 121.366 120.570 -0.012 0.000 2.353 330 I HA -0.251 3.919 4.170 0.001 0.000 0.248 330 I C 2.713 178.828 176.117 -0.004 0.000 1.119 330 I CA 1.002 62.297 61.300 -0.008 0.000 1.417 330 I CB -0.188 37.807 38.000 -0.009 0.000 1.078 330 I HN 0.274 nan 8.210 nan 0.000 0.421 331 Q N 1.118 120.915 119.800 -0.004 0.000 2.124 331 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 331 Q C 1.611 177.610 176.000 -0.002 0.000 0.977 331 Q CA 1.837 57.639 55.803 -0.002 0.000 0.850 331 Q CB 0.079 28.816 28.738 -0.002 0.000 0.901 331 Q HN 0.427 nan 8.270 nan 0.000 0.429 332 D N 0.368 120.767 120.400 -0.003 0.000 2.123 332 D HA -0.148 4.493 4.640 0.001 0.000 0.196 332 D C 1.652 177.951 176.300 -0.001 0.000 0.992 332 D CA 1.308 55.306 54.000 -0.003 0.000 0.833 332 D CB 0.022 40.819 40.800 -0.005 0.000 0.954 332 D HN 0.284 nan 8.370 nan 0.000 0.455 333 K N -0.066 120.334 120.400 -0.001 0.000 2.099 333 K HA 0.003 4.323 4.320 0.001 0.000 0.203 333 K C 1.838 178.440 176.600 0.003 0.000 1.047 333 K CA 0.594 56.882 56.287 0.002 0.000 0.963 333 K CB 0.326 32.828 32.500 0.003 0.000 0.759 333 K HN -0.047 nan 8.250 nan 0.000 0.451 334 E N -0.677 119.524 120.200 0.003 0.000 2.340 334 E HA 0.027 4.378 4.350 0.001 0.000 0.194 334 E C 0.983 177.585 176.600 0.003 0.000 0.996 334 E CA 0.633 57.035 56.400 0.004 0.000 0.869 334 E CB 0.815 30.518 29.700 0.005 0.000 0.835 334 E HN 0.496 nan 8.360 nan 0.000 0.493 335 G N 1.867 110.668 108.800 0.002 0.000 2.148 335 G HA2 -0.288 3.672 3.960 0.001 0.000 0.254 335 G HA3 -0.288 3.672 3.960 0.001 0.000 0.254 335 G C 0.313 175.214 174.900 0.003 0.000 0.981 335 G CA 0.352 45.453 45.100 0.002 0.000 0.670 335 G HN 0.242 nan 8.290 nan 0.000 0.528 336 I N 1.664 122.236 120.570 0.003 0.000 2.371 336 I HA 0.286 4.456 4.170 0.001 0.000 0.290 336 I C -1.896 174.223 176.117 0.003 0.000 1.028 336 I CA -2.419 58.883 61.300 0.004 0.000 1.345 336 I CB 1.366 39.369 38.000 0.005 0.000 1.407 336 I HN -0.154 nan 8.210 nan 0.000 0.501 337 P HA 0.061 nan 4.420 nan 0.000 0.264 337 P C -2.082 175.220 177.300 0.003 0.000 1.193 337 P CA -0.902 62.200 63.100 0.003 0.000 0.763 337 P CB 0.201 31.904 31.700 0.004 0.000 0.810 338 P HA -0.240 nan 4.420 nan 0.000 0.217 338 P C 1.034 178.337 177.300 0.005 0.000 1.151 338 P CA 1.565 64.667 63.100 0.003 0.000 0.849 338 P CB -0.279 31.423 31.700 0.002 0.000 0.787 339 D N -0.817 119.587 120.400 0.005 0.000 2.384 339 D HA -0.190 4.451 4.640 0.001 0.000 0.222 339 D C 1.349 177.653 176.300 0.007 0.000 0.976 339 D CA 0.966 54.970 54.000 0.007 0.000 0.915 339 D CB -0.484 40.319 40.800 0.006 0.000 0.896 339 D HN 0.350 nan 8.370 nan 0.000 0.523 340 Q N -0.331 119.473 119.800 0.007 0.000 2.317 340 Q HA 0.097 4.438 4.340 0.001 0.000 0.220 340 Q C 0.350 176.355 176.000 0.008 0.000 0.873 340 Q CA -0.081 55.727 55.803 0.007 0.000 0.936 340 Q CB 0.658 29.400 28.738 0.007 0.000 1.105 340 Q HN 0.378 nan 8.270 nan 0.000 0.520 341 Q N 1.215 121.019 119.800 0.008 0.000 2.327 341 Q HA 0.294 4.635 4.340 0.001 0.000 0.254 341 Q C -0.470 175.535 176.000 0.009 0.000 0.952 341 Q CA 0.326 56.134 55.803 0.008 0.000 0.884 341 Q CB 0.936 29.677 28.738 0.005 0.000 1.224 341 Q HN -0.014 nan 8.270 nan 0.000 0.422 342 R N 2.528 123.035 120.500 0.012 0.000 2.483 342 R HA 0.415 4.756 4.340 0.001 0.000 0.303 342 R C -1.094 175.217 176.300 0.018 0.000 0.987 342 R CA -0.530 55.578 56.100 0.013 0.000 0.881 342 R CB 1.169 31.479 30.300 0.016 0.000 1.177 342 R HN 0.495 nan 8.270 nan 0.000 0.451 343 L N 5.369 126.596 121.223 0.006 0.000 2.272 343 L HA 0.534 4.874 4.340 0.001 0.000 0.289 343 L C -0.175 176.707 176.870 0.021 0.000 1.032 343 L CA -0.549 54.295 54.840 0.008 0.000 0.810 343 L CB 1.211 43.252 42.059 -0.031 0.000 1.205 343 L HN 0.462 nan 8.230 nan 0.000 0.422 344 I N 3.819 124.441 120.570 0.087 0.000 2.362 344 I HA 0.394 4.564 4.170 0.001 0.000 0.289 344 I C -0.904 175.357 176.117 0.240 0.000 0.994 344 I CA -0.417 60.951 61.300 0.113 0.000 1.158 344 I CB 1.687 39.743 38.000 0.093 0.000 1.315 344 I HN 0.377 nan 8.210 nan 0.000 0.451 345 F N 5.786 125.732 119.950 -0.008 0.000 2.574 345 F HA 0.623 5.150 4.527 0.000 0.000 0.313 345 F C 0.519 176.329 175.800 0.016 0.000 1.130 345 F CA -0.585 57.428 58.000 0.022 0.000 0.936 345 F CB 1.810 40.776 39.000 -0.056 0.000 1.219 345 F HN 0.641 nan 8.300 nan 0.000 0.445 346 A N 3.603 125.943 122.820 -0.801 0.000 2.832 346 A HA 0.131 4.452 4.320 0.001 0.000 0.280 346 A C 1.688 179.128 177.584 -0.241 0.000 1.464 346 A CA 1.587 53.257 52.037 -0.611 0.000 0.804 346 A CB -2.233 16.322 19.000 -0.741 0.000 1.020 346 A HN 2.770 nan 8.150 nan 0.000 0.563 347 G N -2.566 106.142 108.800 -0.154 0.000 2.179 347 G HA2 -0.232 3.729 3.960 0.001 0.000 0.260 347 G HA3 -0.232 3.729 3.960 0.001 0.000 0.260 347 G C -0.021 174.859 174.900 -0.034 0.000 0.977 347 G CA 1.028 46.080 45.100 -0.080 0.000 0.641 347 G HN 1.199 nan 8.290 nan 0.000 0.533 348 K N 0.188 120.576 120.400 -0.020 0.000 2.259 348 K HA 0.506 4.827 4.320 0.001 0.000 0.252 348 K C -0.094 176.506 176.600 0.000 0.000 0.936 348 K CA -0.831 55.468 56.287 0.020 0.000 0.810 348 K CB 1.853 34.403 32.500 0.084 0.000 1.143 348 K HN 0.386 nan 8.250 nan 0.000 0.427 349 Q N 3.372 123.178 119.800 0.009 0.000 2.337 349 Q HA 0.233 4.574 4.340 0.001 0.000 0.255 349 Q C -0.562 175.414 176.000 -0.040 0.000 0.997 349 Q CA -0.427 55.372 55.803 -0.007 0.000 0.925 349 Q CB 0.387 29.133 28.738 0.013 0.000 1.212 349 Q HN 0.486 nan 8.270 nan 0.000 0.436 350 L N 3.623 124.758 121.223 -0.147 0.000 2.559 350 L HA 0.029 4.370 4.340 0.001 0.000 0.274 350 L C 0.529 177.391 176.870 -0.014 0.000 1.205 350 L CA 0.534 55.209 54.840 -0.276 0.000 0.907 350 L CB 0.082 41.914 42.059 -0.377 0.000 1.153 350 L HN 0.693 nan 8.230 nan 0.000 0.490 351 E N 2.774 123.075 120.200 0.170 0.000 2.229 351 E HA 0.073 4.423 4.350 0.001 0.000 0.283 351 E C -0.713 175.973 176.600 0.142 0.000 1.030 351 E CA -0.911 55.590 56.400 0.169 0.000 0.836 351 E CB 0.828 30.657 29.700 0.214 0.000 1.068 351 E HN 0.430 nan 8.360 nan 0.000 0.401 352 D N 2.503 122.952 120.400 0.081 0.000 2.449 352 D HA 0.128 4.769 4.640 0.001 0.000 0.236 352 D C 1.056 177.395 176.300 0.065 0.000 1.149 352 D CA 1.633 55.670 54.000 0.062 0.000 0.878 352 D CB 1.128 41.951 40.800 0.039 0.000 1.198 352 D HN 0.783 nan 8.370 nan 0.000 0.446 353 G N 2.031 110.864 108.800 0.055 0.000 2.399 353 G HA2 -0.247 3.714 3.960 0.001 0.000 0.216 353 G HA3 -0.247 3.714 3.960 0.001 0.000 0.216 353 G C 0.607 175.533 174.900 0.043 0.000 1.096 353 G CA -0.199 44.925 45.100 0.041 0.000 0.650 353 G HN 0.496 nan 8.290 nan 0.000 0.512 354 R N 1.447 121.993 120.500 0.076 0.000 2.649 354 R HA 0.565 4.906 4.340 0.001 0.000 0.270 354 R C 0.788 177.145 176.300 0.096 0.000 1.105 354 R CA 0.666 56.798 56.100 0.053 0.000 1.193 354 R CB 0.489 30.810 30.300 0.036 0.000 1.120 354 R HN 0.597 nan 8.270 nan 0.000 0.561 355 T N -2.988 111.598 114.554 0.055 0.000 2.927 355 T HA 0.331 4.681 4.350 0.001 0.000 0.286 355 T C 1.594 176.377 174.700 0.137 0.000 1.040 355 T CA -0.945 61.198 62.100 0.072 0.000 1.010 355 T CB 0.803 69.682 68.868 0.018 0.000 1.177 355 T HN 0.407 nan 8.240 nan 0.000 0.546 356 L N 0.953 122.229 121.223 0.088 0.000 2.046 356 L HA -0.058 4.282 4.340 0.001 0.000 0.208 356 L C 3.116 180.030 176.870 0.072 0.000 1.077 356 L CA 1.744 56.632 54.840 0.080 0.000 0.747 356 L CB -0.711 41.338 42.059 -0.018 0.000 0.896 356 L HN 0.947 nan 8.230 nan 0.000 0.432 357 S N -1.423 114.293 115.700 0.026 0.000 2.474 357 S HA -0.165 4.305 4.470 0.001 0.000 0.235 357 S C 1.477 176.075 174.600 -0.005 0.000 0.997 357 S CA 1.024 59.230 58.200 0.010 0.000 0.949 357 S CB -0.304 62.892 63.200 -0.006 0.000 0.766 357 S HN 0.347 nan 8.310 nan 0.000 0.517 358 D N 0.720 121.092 120.400 -0.046 0.000 2.219 358 D HA -0.003 4.637 4.640 0.001 0.000 0.205 358 D C 0.584 176.735 176.300 -0.249 0.000 0.970 358 D CA 1.022 54.904 54.000 -0.195 0.000 0.851 358 D CB -0.222 40.370 40.800 -0.347 0.000 0.943 358 D HN 0.659 nan 8.370 nan 0.000 0.488 359 Y N -0.387 119.941 120.300 0.047 0.000 2.555 359 Y HA 0.124 4.675 4.550 0.001 0.000 0.259 359 Y C 0.553 176.537 175.900 0.140 0.000 1.179 359 Y CA -0.451 57.715 58.100 0.110 0.000 1.230 359 Y CB -0.075 38.472 38.460 0.145 0.000 1.146 359 Y HN -0.187 nan 8.280 nan 0.000 0.526 360 N N 1.115 119.921 118.700 0.176 0.000 2.721 360 N HA -0.244 4.497 4.740 0.001 0.000 0.249 360 N C -0.885 174.700 175.510 0.124 0.000 1.072 360 N CA 0.270 53.400 53.050 0.133 0.000 0.710 360 N CB -1.309 37.266 38.487 0.147 0.000 0.993 360 N HN 0.422 nan 8.380 nan 0.000 0.547 361 I N 1.145 121.731 120.570 0.027 0.000 2.379 361 I HA 0.035 4.205 4.170 0.001 0.000 0.290 361 I C 1.095 177.145 176.117 -0.111 0.000 1.063 361 I CA 0.052 61.240 61.300 -0.186 0.000 1.351 361 I CB 0.591 38.367 38.000 -0.373 0.000 1.410 361 I HN 0.300 nan 8.210 nan 0.000 0.505 362 Q N 5.232 124.985 119.800 -0.079 0.000 2.427 362 Q HA 0.366 4.707 4.340 0.001 0.000 0.232 362 Q C -0.138 175.805 176.000 -0.096 0.000 1.018 362 Q CA -1.061 54.709 55.803 -0.055 0.000 0.965 362 Q CB 1.328 30.066 28.738 -0.001 0.000 1.232 362 Q HN 0.420 nan 8.270 nan 0.000 0.510 363 K N 0.670 121.020 120.400 -0.083 0.000 2.485 363 K HA -0.127 4.193 4.320 0.001 0.000 0.277 363 K C -0.477 176.054 176.600 -0.114 0.000 0.990 363 K CA 0.759 56.971 56.287 -0.124 0.000 0.994 363 K CB 0.223 32.671 32.500 -0.088 0.000 0.906 363 K HN 0.687 nan 8.250 nan 0.000 0.488 364 E N 0.131 120.186 120.200 -0.242 0.000 3.916 364 E HA -0.192 4.159 4.350 0.001 0.000 0.331 364 E C -0.792 175.846 176.600 0.063 0.000 0.729 364 E CA 0.759 57.079 56.400 -0.132 0.000 1.222 364 E CB -1.071 28.702 29.700 0.122 0.000 1.633 364 E HN 0.629 nan 8.360 nan 0.000 0.437 365 S N 0.566 116.238 115.700 -0.046 0.000 2.572 365 S HA 0.217 4.687 4.470 0.001 0.000 0.279 365 S C 0.151 174.791 174.600 0.067 0.000 1.341 365 S CA 0.233 58.450 58.200 0.027 0.000 1.043 365 S CB 1.201 64.269 63.200 -0.220 0.000 0.887 365 S HN 0.148 nan 8.310 nan 0.000 0.516 366 T N 3.926 118.594 114.554 0.189 0.000 2.779 366 T HA 0.477 4.827 4.350 0.001 0.000 0.280 366 T C -0.263 174.441 174.700 0.006 0.000 0.987 366 T CA -0.491 61.677 62.100 0.114 0.000 0.966 366 T CB 0.372 69.294 68.868 0.090 0.000 0.933 366 T HN 0.334 nan 8.240 nan 0.000 0.442 367 L N 3.264 124.414 121.223 -0.120 0.000 2.375 367 L HA 0.540 4.880 4.340 0.001 0.000 0.268 367 L C 0.166 176.859 176.870 -0.295 0.000 1.058 367 L CA -1.098 53.686 54.840 -0.093 0.000 0.803 367 L CB 0.923 42.928 42.059 -0.091 0.000 1.212 367 L HN 0.549 nan 8.230 nan 0.000 0.451 368 H N 2.715 121.838 119.070 0.089 0.000 2.587 368 H HA 0.288 4.844 4.556 0.000 0.000 0.325 368 H C -0.927 174.420 175.328 0.033 0.000 1.012 368 H CA -0.746 55.336 56.048 0.057 0.000 1.213 368 H CB 2.406 32.199 29.762 0.052 0.000 1.431 368 H HN 0.235 nan 8.280 nan 0.000 0.492 369 L N 5.654 126.934 121.223 0.095 0.000 2.265 369 L HA 0.319 4.660 4.340 0.001 0.000 0.288 369 L C -0.271 176.636 176.870 0.062 0.000 1.058 369 L CA -0.370 54.505 54.840 0.059 0.000 0.809 369 L CB 0.493 42.569 42.059 0.029 0.000 1.179 369 L HN 0.414 nan 8.230 nan 0.000 0.429 370 V N 3.200 123.143 119.914 0.048 0.000 3.102 370 V HA 0.665 4.785 4.120 0.001 0.000 0.312 370 V C -0.579 175.529 176.094 0.024 0.000 1.135 370 V CA -0.802 61.520 62.300 0.036 0.000 1.022 370 V CB 1.715 33.558 31.823 0.033 0.000 1.056 370 V HN 0.741 nan 8.190 nan 0.000 0.436 371 L N 1.189 122.423 121.223 0.018 0.000 2.836 371 L HA 0.769 5.109 4.340 0.001 0.000 0.216 371 L C 0.434 177.311 176.870 0.012 0.000 1.861 371 L CA -0.642 54.206 54.840 0.014 0.000 2.145 371 L CB 0.603 42.669 42.059 0.012 0.000 2.671 371 L HN 0.810 nan 8.230 nan 0.000 0.594 372 R N -0.580 119.925 120.500 0.009 0.000 2.725 372 R HA 0.654 4.994 4.340 0.001 0.000 0.277 372 R C -1.671 174.633 176.300 0.006 0.000 0.987 372 R CA -0.649 55.456 56.100 0.008 0.000 0.901 372 R CB 1.745 32.050 30.300 0.008 0.000 1.207 372 R HN 0.317 nan 8.270 nan 0.000 0.463 373 L N 3.456 124.682 121.223 0.005 0.000 2.433 373 L HA 0.465 4.805 4.340 0.001 0.000 0.256 373 L C -0.277 176.596 176.870 0.004 0.000 1.063 373 L CA -0.469 54.374 54.840 0.004 0.000 0.922 373 L CB 1.250 43.311 42.059 0.003 0.000 1.238 373 L HN 0.396 nan 8.230 nan 0.000 0.466 374 R N 1.001 121.503 120.500 0.004 0.000 2.490 374 R HA 0.652 4.992 4.340 0.001 0.000 0.280 374 R C 0.355 176.657 176.300 0.003 0.000 1.077 374 R CA -0.026 56.077 56.100 0.004 0.000 1.065 374 R CB 1.378 31.681 30.300 0.005 0.000 1.003 374 R HN 0.617 nan 8.270 nan 0.000 0.470 375 G N 0.000 108.802 108.800 0.003 0.000 5.446 375 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 375 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 375 G CA 0.000 45.102 45.100 0.003 0.000 0.502 375 G HN 0.000 nan 8.290 nan 0.000 0.925