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 1ndd_1_D DATA FIRST_RESID 301 DATA SEQUENCE MLIKVKTLTG KEIEIDIEPT DKVERIKERV EEKEGIPPQQ QRLIYSGKQM DATA SEQUENCE NDEKTAADYK ILGGSVLHLV LAL 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 0.000 176.285 176.300 -0.025 0.000 0.000 301 M CA 0.000 55.288 55.300 -0.020 0.000 0.000 301 M CB 0.000 32.586 32.600 -0.023 0.000 0.000 302 L N 3.257 124.467 121.223 -0.021 0.000 2.360 302 L HA 0.489 4.829 4.340 0.000 0.000 0.276 302 L C -0.827 176.025 176.870 -0.030 0.000 1.121 302 L CA -0.301 54.525 54.840 -0.023 0.000 0.845 302 L CB 0.699 42.748 42.059 -0.017 0.000 1.143 302 L HN 0.592 nan 8.230 nan 0.000 0.452 303 I N 3.756 124.303 120.570 -0.038 0.000 2.569 303 I HA 0.300 4.470 4.170 0.000 0.000 0.296 303 I C -0.231 175.859 176.117 -0.045 0.000 1.028 303 I CA -0.382 60.888 61.300 -0.049 0.000 1.082 303 I CB 2.015 39.971 38.000 -0.073 0.000 1.264 303 I HN 0.420 nan 8.210 nan 0.000 0.429 304 K N 4.744 125.116 120.400 -0.047 0.000 2.183 304 K HA 0.673 4.993 4.320 0.000 0.000 0.274 304 K C -1.307 175.250 176.600 -0.072 0.000 1.009 304 K CA -0.685 55.572 56.287 -0.051 0.000 0.888 304 K CB 1.762 34.233 32.500 -0.048 0.000 1.078 304 K HN 0.240 nan 8.250 nan 0.000 0.459 305 V N 4.495 124.370 119.914 -0.065 0.000 2.407 305 V HA 0.288 4.408 4.120 0.000 0.000 0.291 305 V C -0.467 175.589 176.094 -0.064 0.000 1.018 305 V CA -0.803 61.455 62.300 -0.070 0.000 0.842 305 V CB 1.136 32.932 31.823 -0.046 0.000 0.996 305 V HN 0.778 nan 8.190 nan 0.000 0.426 306 K N 2.063 122.408 120.400 -0.091 0.000 2.426 306 K HA 0.791 5.111 4.320 0.000 0.000 0.251 306 K C -0.288 176.320 176.600 0.014 0.000 0.941 306 K CA -0.623 55.637 56.287 -0.046 0.000 0.808 306 K CB 2.420 34.885 32.500 -0.059 0.000 1.265 306 K HN 0.583 nan 8.250 nan 0.000 0.432 307 T N -1.447 113.130 114.554 0.037 0.000 2.902 307 T HA 0.299 4.649 4.350 0.000 0.000 0.287 307 T C 1.281 176.030 174.700 0.081 0.000 1.048 307 T CA -0.941 61.195 62.100 0.059 0.000 0.941 307 T CB 0.247 69.134 68.868 0.032 0.000 1.432 307 T HN 0.540 nan 8.240 nan 0.000 0.586 308 L N 0.650 121.908 121.223 0.058 0.000 2.492 308 L HA 0.117 4.457 4.340 0.000 0.000 0.223 308 L C 2.557 179.446 176.870 0.032 0.000 1.132 308 L CA 0.771 55.638 54.840 0.045 0.000 0.850 308 L CB -0.528 41.545 42.059 0.023 0.000 0.966 308 L HN 0.936 nan 8.230 nan 0.000 0.454 309 T N -4.052 110.518 114.554 0.027 0.000 3.129 309 T HA 0.279 4.629 4.350 0.000 0.000 0.251 309 T C 1.555 176.266 174.700 0.019 0.000 1.117 309 T CA 0.492 62.603 62.100 0.019 0.000 1.034 309 T CB 0.532 69.408 68.868 0.014 0.000 0.968 309 T HN 0.440 nan 8.240 nan 0.000 0.526 310 G N 1.322 110.138 108.800 0.027 0.000 2.454 310 G HA2 -0.267 3.693 3.960 0.000 0.000 0.225 310 G HA3 -0.267 3.693 3.960 0.000 0.000 0.225 310 G C 0.225 175.134 174.900 0.015 0.000 1.138 310 G CA -0.011 45.103 45.100 0.023 0.000 0.667 310 G HN 0.632 nan 8.290 nan 0.000 0.512 311 K N 2.726 123.133 120.400 0.011 0.000 2.436 311 K HA 0.341 4.661 4.320 0.000 0.000 0.275 311 K C 0.614 177.215 176.600 0.001 0.000 0.999 311 K CA 0.892 57.182 56.287 0.005 0.000 0.980 311 K CB 0.459 32.962 32.500 0.004 0.000 0.919 311 K HN 0.847 nan 8.250 nan 0.000 0.484 312 E N 3.007 123.204 120.200 -0.006 0.000 2.383 312 E HA 0.513 4.863 4.350 0.000 0.000 0.275 312 E C -0.368 176.223 176.600 -0.015 0.000 0.918 312 E CA -0.936 55.455 56.400 -0.015 0.000 0.764 312 E CB 1.254 30.941 29.700 -0.023 0.000 1.252 312 E HN 0.482 nan 8.360 nan 0.000 0.449 313 I N -2.013 118.544 120.570 -0.020 0.000 3.023 313 I HA 0.665 4.835 4.170 0.000 0.000 0.312 313 I C -0.772 175.331 176.117 -0.023 0.000 1.056 313 I CA -1.032 60.257 61.300 -0.018 0.000 1.033 313 I CB 2.233 40.223 38.000 -0.016 0.000 1.233 313 I HN 0.659 nan 8.210 nan 0.000 0.462 314 E N 3.622 123.810 120.200 -0.020 0.000 2.199 314 E HA 0.628 4.978 4.350 0.000 0.000 0.265 314 E C -1.373 175.214 176.600 -0.021 0.000 0.882 314 E CA -0.840 55.547 56.400 -0.022 0.000 0.759 314 E CB 2.137 31.826 29.700 -0.018 0.000 1.148 314 E HN 0.675 nan 8.360 nan 0.000 0.412 315 I N 0.501 121.055 120.570 -0.026 0.000 2.545 315 I HA 0.559 4.729 4.170 0.000 0.000 0.292 315 I C -0.843 175.259 176.117 -0.026 0.000 1.040 315 I CA -1.127 60.158 61.300 -0.024 0.000 1.068 315 I CB 2.002 39.986 38.000 -0.026 0.000 1.251 315 I HN 0.314 nan 8.210 nan 0.000 0.424 316 D N 6.808 127.196 120.400 -0.021 0.000 2.313 316 D HA 0.547 5.187 4.640 0.000 0.000 0.239 316 D C -0.455 175.832 176.300 -0.022 0.000 1.142 316 D CA -0.179 53.809 54.000 -0.020 0.000 0.847 316 D CB 0.912 41.703 40.800 -0.015 0.000 1.082 316 D HN 0.666 nan 8.370 nan 0.000 0.480 317 I N -0.465 120.089 120.570 -0.026 0.000 2.957 317 I HA 0.619 4.789 4.170 0.000 0.000 0.310 317 I C -0.480 175.623 176.117 -0.023 0.000 1.063 317 I CA -0.900 60.385 61.300 -0.026 0.000 1.033 317 I CB 2.161 40.140 38.000 -0.036 0.000 1.230 317 I HN 0.024 nan 8.210 nan 0.000 0.447 318 E N 2.791 122.980 120.200 -0.019 0.000 2.204 318 E HA 0.320 4.670 4.350 0.000 0.000 0.276 318 E C -2.121 174.469 176.600 -0.016 0.000 0.974 318 E CA -1.701 54.690 56.400 -0.015 0.000 0.815 318 E CB 1.934 31.628 29.700 -0.010 0.000 1.119 318 E HN 0.442 nan 8.360 nan 0.000 0.393 319 P HA -0.151 nan 4.420 nan 0.000 0.218 319 P C 1.183 178.479 177.300 -0.006 0.000 1.148 319 P CA 1.603 64.695 63.100 -0.013 0.000 0.822 319 P CB 0.157 31.851 31.700 -0.011 0.000 0.784 320 T N -5.446 109.105 114.554 -0.005 0.000 3.113 320 T HA 0.025 4.375 4.350 0.000 0.000 0.256 320 T C 0.552 175.253 174.700 0.002 0.000 1.131 320 T CA -0.030 62.069 62.100 -0.002 0.000 1.074 320 T CB -0.713 68.153 68.868 -0.003 0.000 0.944 320 T HN -0.068 nan 8.240 nan 0.000 0.516 321 D N 2.534 122.934 120.400 0.000 0.000 2.425 321 D HA 0.228 4.868 4.640 0.000 0.000 0.247 321 D C 0.197 176.506 176.300 0.014 0.000 1.147 321 D CA 0.219 54.221 54.000 0.002 0.000 0.879 321 D CB 0.849 41.646 40.800 -0.006 0.000 1.179 321 D HN 0.379 nan 8.370 nan 0.000 0.456 322 K N 0.948 121.358 120.400 0.017 0.000 2.219 322 K HA 0.106 4.426 4.320 0.000 0.000 0.258 322 K C 1.266 177.884 176.600 0.031 0.000 1.008 322 K CA -0.712 55.594 56.287 0.032 0.000 0.928 322 K CB 1.064 33.580 32.500 0.027 0.000 0.983 322 K HN 0.087 nan 8.250 nan 0.000 0.484 323 V N 1.648 121.592 119.914 0.051 0.000 2.469 323 V HA -0.229 3.891 4.120 0.000 0.000 0.251 323 V C 2.151 178.250 176.094 0.009 0.000 1.064 323 V CA 1.979 64.293 62.300 0.024 0.000 1.066 323 V CB -0.574 31.268 31.823 0.033 0.000 0.667 323 V HN 0.772 nan 8.190 nan 0.000 0.461 324 E N 0.852 121.062 120.200 0.017 0.000 2.110 324 E HA -0.250 4.100 4.350 0.000 0.000 0.193 324 E C 2.188 178.790 176.600 0.003 0.000 0.988 324 E CA 1.478 57.884 56.400 0.010 0.000 0.804 324 E CB -0.282 29.426 29.700 0.013 0.000 0.745 324 E HN 0.460 nan 8.360 nan 0.000 0.458 325 R N 0.348 120.850 120.500 0.004 0.000 2.092 325 R HA 0.043 4.383 4.340 0.000 0.000 0.231 325 R C 2.226 178.522 176.300 -0.007 0.000 1.119 325 R CA 1.559 57.658 56.100 -0.001 0.000 0.970 325 R CB -0.627 29.673 30.300 -0.000 0.000 0.864 325 R HN 0.341 nan 8.270 nan 0.000 0.440 326 I N 0.524 121.087 120.570 -0.011 0.000 2.226 326 I HA -0.275 3.895 4.170 0.000 0.000 0.245 326 I C 2.039 178.144 176.117 -0.019 0.000 1.100 326 I CA 1.539 62.827 61.300 -0.021 0.000 1.374 326 I CB -0.294 37.686 38.000 -0.033 0.000 1.057 326 I HN 0.178 nan 8.210 nan 0.000 0.413 327 K N 0.716 121.107 120.400 -0.015 0.000 2.147 327 K HA -0.173 4.147 4.320 0.000 0.000 0.205 327 K C 1.947 178.542 176.600 -0.008 0.000 1.049 327 K CA 1.286 57.566 56.287 -0.012 0.000 0.936 327 K CB -0.109 32.386 32.500 -0.008 0.000 0.722 327 K HN 0.392 nan 8.250 nan 0.000 0.446 328 E N 0.389 120.585 120.200 -0.007 0.000 2.150 328 E HA -0.133 4.217 4.350 0.000 0.000 0.193 328 E C 2.006 178.602 176.600 -0.007 0.000 0.985 328 E CA 0.753 57.150 56.400 -0.005 0.000 0.814 328 E CB 0.092 29.790 29.700 -0.003 0.000 0.752 328 E HN 0.230 nan 8.360 nan 0.000 0.466 329 R N 0.280 120.775 120.500 -0.010 0.000 2.092 329 R HA -0.070 4.271 4.340 0.000 0.000 0.231 329 R C 2.390 178.683 176.300 -0.011 0.000 1.119 329 R CA 0.880 56.974 56.100 -0.011 0.000 0.970 329 R CB -0.195 30.097 30.300 -0.014 0.000 0.864 329 R HN 0.030 nan 8.270 nan 0.000 0.440 330 V N 1.236 121.142 119.914 -0.013 0.000 2.427 330 V HA -0.229 3.891 4.120 0.000 0.000 0.248 330 V C 2.313 178.402 176.094 -0.008 0.000 1.051 330 V CA 1.857 64.150 62.300 -0.012 0.000 1.048 330 V CB -0.444 31.371 31.823 -0.013 0.000 0.666 330 V HN 0.390 nan 8.190 nan 0.000 0.456 331 E N 0.743 120.939 120.200 -0.007 0.000 2.077 331 E HA -0.275 4.075 4.350 0.000 0.000 0.193 331 E C 2.240 178.837 176.600 -0.004 0.000 0.989 331 E CA 1.597 57.995 56.400 -0.005 0.000 0.800 331 E CB -0.092 29.606 29.700 -0.003 0.000 0.746 331 E HN 0.867 nan 8.360 nan 0.000 0.452 332 E N 0.548 120.745 120.200 -0.005 0.000 2.150 332 E HA -0.231 4.119 4.350 0.000 0.000 0.193 332 E C 2.074 178.671 176.600 -0.005 0.000 0.985 332 E CA 1.085 57.482 56.400 -0.005 0.000 0.814 332 E CB -0.150 29.547 29.700 -0.005 0.000 0.752 332 E HN 0.108 nan 8.360 nan 0.000 0.466 333 K N 0.422 120.819 120.400 -0.006 0.000 2.099 333 K HA -0.051 4.270 4.320 0.000 0.000 0.203 333 K C 1.847 178.444 176.600 -0.005 0.000 1.047 333 K CA 1.000 57.283 56.287 -0.006 0.000 0.963 333 K CB 0.376 32.871 32.500 -0.008 0.000 0.759 333 K HN -0.019 nan 8.250 nan 0.000 0.451 334 E N -0.967 119.230 120.200 -0.005 0.000 2.389 334 E HA 0.088 4.438 4.350 0.000 0.000 0.199 334 E C 0.925 177.523 176.600 -0.003 0.000 0.978 334 E CA 0.799 57.196 56.400 -0.004 0.000 0.912 334 E CB 1.137 30.834 29.700 -0.004 0.000 0.907 334 E HN 0.560 nan 8.360 nan 0.000 0.494 335 G N 2.047 110.846 108.800 -0.003 0.000 2.157 335 G HA2 -0.274 3.686 3.960 0.000 0.000 0.248 335 G HA3 -0.274 3.686 3.960 0.000 0.000 0.248 335 G C 0.310 175.210 174.900 -0.001 0.000 0.979 335 G CA 0.208 45.307 45.100 -0.002 0.000 0.650 335 G HN 0.238 nan 8.290 nan 0.000 0.529 336 I N 2.134 122.703 120.570 -0.002 0.000 2.337 336 I HA 0.258 4.428 4.170 0.000 0.000 0.291 336 I C -1.870 174.247 176.117 -0.001 0.000 1.046 336 I CA -2.180 59.119 61.300 -0.001 0.000 1.324 336 I CB 1.086 39.085 38.000 -0.001 0.000 1.409 336 I HN -0.136 nan 8.210 nan 0.000 0.494 337 P HA 0.013 nan 4.420 nan 0.000 0.265 337 P C -1.829 175.471 177.300 -0.000 0.000 1.193 337 P CA -0.983 62.117 63.100 0.000 0.000 0.765 337 P CB 0.075 31.776 31.700 0.001 0.000 0.823 338 P HA -0.227 nan 4.420 nan 0.000 0.218 338 P C 1.239 178.540 177.300 0.001 0.000 1.148 338 P CA 1.685 64.785 63.100 -0.000 0.000 0.822 338 P CB -0.168 31.532 31.700 0.000 0.000 0.784 339 Q N -0.418 119.384 119.800 0.002 0.000 2.226 339 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 339 Q C 1.658 177.660 176.000 0.003 0.000 0.975 339 Q CA 1.005 56.810 55.803 0.003 0.000 0.866 339 Q CB -0.730 28.010 28.738 0.004 0.000 0.915 339 Q HN 0.272 nan 8.270 nan 0.000 0.440 340 Q N 0.575 120.376 119.800 0.002 0.000 2.360 340 Q HA 0.154 4.494 4.340 0.000 0.000 0.202 340 Q C -0.092 175.910 176.000 0.002 0.000 0.915 340 Q CA 0.379 56.184 55.803 0.002 0.000 0.943 340 Q CB 0.555 29.294 28.738 0.002 0.000 1.064 340 Q HN 0.566 nan 8.270 nan 0.000 0.511 341 Q N 0.910 120.711 119.800 0.001 0.000 2.230 341 Q HA 0.481 4.821 4.340 0.000 0.000 0.253 341 Q C -0.448 175.552 176.000 -0.000 0.000 0.919 341 Q CA -0.328 55.475 55.803 0.001 0.000 0.908 341 Q CB 1.838 30.574 28.738 -0.003 0.000 1.245 341 Q HN -0.044 nan 8.270 nan 0.000 0.437 342 R N 2.824 123.325 120.500 0.001 0.000 2.483 342 R HA 0.427 4.767 4.340 0.000 0.000 0.303 342 R C -1.644 174.656 176.300 0.001 0.000 0.987 342 R CA -0.343 55.756 56.100 -0.000 0.000 0.881 342 R CB 0.720 31.022 30.300 0.003 0.000 1.177 342 R HN 0.592 nan 8.270 nan 0.000 0.451 343 L N 6.121 127.335 121.223 -0.016 0.000 2.295 343 L HA 0.556 4.896 4.340 0.000 0.000 0.285 343 L C -0.401 176.455 176.870 -0.022 0.000 1.035 343 L CA -0.841 53.988 54.840 -0.018 0.000 0.806 343 L CB 1.792 43.820 42.059 -0.051 0.000 1.214 343 L HN 0.583 nan 8.230 nan 0.000 0.426 344 I N 3.156 123.748 120.570 0.036 0.000 2.466 344 I HA 0.319 4.489 4.170 0.000 0.000 0.289 344 I C -1.368 174.837 176.117 0.147 0.000 1.026 344 I CA -0.667 60.667 61.300 0.055 0.000 1.078 344 I CB 1.994 40.030 38.000 0.061 0.000 1.249 344 I HN 0.410 nan 8.210 nan 0.000 0.429 345 Y N 5.861 126.130 120.300 -0.052 0.000 2.373 345 Y HA 0.551 5.100 4.550 -0.000 0.000 0.336 345 Y C 0.655 176.566 175.900 0.020 0.000 0.979 345 Y CA -0.340 57.750 58.100 -0.017 0.000 1.080 345 Y CB 1.763 40.175 38.460 -0.080 0.000 1.190 345 Y HN 0.840 nan 8.280 nan 0.000 0.446 346 S N 3.076 118.448 115.700 -0.546 0.000 3.587 346 S HA -0.037 4.433 4.470 0.000 0.000 0.337 346 S C 1.582 176.085 174.600 -0.160 0.000 1.119 346 S CA 1.500 59.446 58.200 -0.424 0.000 0.976 346 S CB -2.262 nan 63.200 nan 0.000 0.922 346 S HN 2.539 nan 8.310 nan 0.000 0.503 347 G N -1.101 107.643 108.800 -0.092 0.000 2.184 347 G HA2 -0.254 3.706 3.960 0.000 0.000 0.264 347 G HA3 -0.254 3.706 3.960 0.000 0.000 0.264 347 G C -0.010 174.880 174.900 -0.017 0.000 0.975 347 G CA 0.918 45.988 45.100 -0.051 0.000 0.642 347 G HN 1.253 nan 8.290 nan 0.000 0.536 348 K N 0.610 121.010 120.400 0.001 0.000 2.201 348 K HA 0.432 4.752 4.320 0.000 0.000 0.278 348 K C 0.315 176.915 176.600 -0.000 0.000 1.027 348 K CA -0.495 55.817 56.287 0.042 0.000 0.909 348 K CB 1.401 33.983 32.500 0.138 0.000 1.062 348 K HN 0.312 nan 8.250 nan 0.000 0.465 349 Q N 4.268 124.075 119.800 0.012 0.000 2.307 349 Q HA 0.109 4.449 4.340 0.000 0.000 0.261 349 Q C -0.744 175.226 176.000 -0.049 0.000 1.051 349 Q CA -0.153 55.641 55.803 -0.014 0.000 0.911 349 Q CB 0.498 29.244 28.738 0.012 0.000 1.227 349 Q HN 0.486 nan 8.270 nan 0.000 0.418 350 M N 3.839 123.330 119.600 -0.181 0.000 2.217 350 M HA 0.096 4.576 4.480 0.000 0.000 0.352 350 M C 0.248 176.521 176.300 -0.045 0.000 1.376 350 M CA -0.046 55.043 55.300 -0.350 0.000 1.107 350 M CB 0.376 32.660 32.600 -0.525 0.000 1.723 350 M HN 0.528 nan 8.290 nan 0.000 0.461 351 N N 2.485 121.285 118.700 0.168 0.000 2.497 351 N HA 0.000 4.740 4.740 0.000 0.000 0.271 351 N C 0.076 175.666 175.510 0.133 0.000 1.142 351 N CA -0.032 53.117 53.050 0.165 0.000 0.965 351 N CB 0.961 39.574 38.487 0.209 0.000 1.077 351 N HN 0.599 nan 8.380 nan 0.000 0.462 352 D N 2.021 122.465 120.400 0.073 0.000 2.158 352 D HA -0.158 4.482 4.640 0.000 0.000 0.197 352 D C 0.921 177.257 176.300 0.060 0.000 0.995 352 D CA 1.401 55.433 54.000 0.053 0.000 0.846 352 D CB 0.332 41.152 40.800 0.033 0.000 0.941 352 D HN 0.629 nan 8.370 nan 0.000 0.456 353 E N 0.514 120.751 120.200 0.061 0.000 2.427 353 E HA 0.018 4.368 4.350 0.000 0.000 0.196 353 E C 0.569 177.201 176.600 0.053 0.000 1.028 353 E CA 0.387 56.815 56.400 0.047 0.000 0.864 353 E CB 0.246 29.966 29.700 0.034 0.000 0.813 353 E HN 0.372 nan 8.360 nan 0.000 0.514 354 K N 0.715 121.172 120.400 0.094 0.000 2.098 354 K HA 0.246 4.566 4.320 0.000 0.000 0.244 354 K C 0.646 177.319 176.600 0.122 0.000 1.014 354 K CA -0.227 56.111 56.287 0.085 0.000 0.917 354 K CB 0.971 33.514 32.500 0.073 0.000 1.072 354 K HN -0.028 nan 8.250 nan 0.000 0.477 355 T N -2.874 111.726 114.554 0.078 0.000 2.937 355 T HA 0.422 4.772 4.350 0.000 0.000 0.283 355 T C 1.122 175.909 174.700 0.144 0.000 1.012 355 T CA -0.484 61.667 62.100 0.084 0.000 0.997 355 T CB 1.525 70.410 68.868 0.028 0.000 1.136 355 T HN 0.485 nan 8.240 nan 0.000 0.551 356 A N 0.409 123.277 122.820 0.080 0.000 1.933 356 A HA 0.229 4.549 4.320 0.000 0.000 0.218 356 A C 2.567 180.177 177.584 0.043 0.000 1.175 356 A CA 1.821 53.889 52.037 0.051 0.000 0.628 356 A CB -1.546 17.442 19.000 -0.022 0.000 0.814 356 A HN 1.238 nan 8.150 nan 0.000 0.444 357 A N 0.040 122.871 122.820 0.018 0.000 1.930 357 A HA -0.151 4.169 4.320 0.000 0.000 0.217 357 A C 1.711 179.286 177.584 -0.014 0.000 1.175 357 A CA 1.748 53.785 52.037 0.002 0.000 0.627 357 A CB -0.521 18.474 19.000 -0.007 0.000 0.815 357 A HN 0.447 nan 8.150 nan 0.000 0.443 358 D N -1.231 119.139 120.400 -0.050 0.000 2.178 358 D HA -0.140 4.500 4.640 0.000 0.000 0.201 358 D C 0.924 177.070 176.300 -0.257 0.000 0.980 358 D CA 1.292 55.186 54.000 -0.176 0.000 0.842 358 D CB -0.299 40.340 40.800 -0.270 0.000 0.948 358 D HN 0.638 nan 8.370 nan 0.000 0.472 359 Y N 0.236 120.550 120.300 0.022 0.000 2.461 359 Y HA 0.154 4.705 4.550 0.001 0.000 0.277 359 Y C 0.446 176.409 175.900 0.104 0.000 1.182 359 Y CA -0.145 57.999 58.100 0.074 0.000 1.276 359 Y CB 0.041 38.543 38.460 0.069 0.000 1.087 359 Y HN -0.200 nan 8.280 nan 0.000 0.519 360 K N 0.200 120.681 120.400 0.134 0.000 3.071 360 K HA -0.227 4.093 4.320 0.000 0.000 0.265 360 K C -0.471 176.184 176.600 0.091 0.000 1.060 360 K CA 0.435 56.791 56.287 0.115 0.000 0.767 360 K CB -2.085 30.502 32.500 0.146 0.000 1.241 360 K HN 0.358 nan 8.250 nan 0.000 0.486 361 I N 1.562 122.083 120.570 -0.081 0.000 2.529 361 I HA 0.098 4.268 4.170 0.000 0.000 0.284 361 I C 0.552 176.596 176.117 -0.123 0.000 1.082 361 I CA -0.425 60.681 61.300 -0.324 0.000 1.406 361 I CB 0.429 38.144 38.000 -0.474 0.000 1.405 361 I HN 0.015 nan 8.210 nan 0.000 0.548 362 L N 4.753 125.933 121.223 -0.073 0.000 2.235 362 L HA 0.631 4.971 4.340 0.000 0.000 0.260 362 L C 0.629 177.482 176.870 -0.029 0.000 1.025 362 L CA -0.585 54.241 54.840 -0.023 0.000 0.836 362 L CB 0.729 42.801 42.059 0.022 0.000 1.395 362 L HN 0.539 nan 8.230 nan 0.000 0.443 363 G N -0.912 107.880 108.800 -0.015 0.000 2.340 363 G HA2 0.399 4.359 3.960 0.000 0.000 0.245 363 G HA3 0.399 4.359 3.960 0.000 0.000 0.245 363 G C 0.819 175.718 174.900 -0.002 0.000 1.294 363 G CA 0.483 45.575 45.100 -0.014 0.000 0.896 363 G HN 1.175 nan 8.290 nan 0.000 0.522 364 G N 1.265 110.061 108.800 -0.006 0.000 2.194 364 G HA2 -0.254 3.706 3.960 0.000 0.000 0.236 364 G HA3 -0.254 3.706 3.960 0.000 0.000 0.236 364 G C 0.768 175.681 174.900 0.022 0.000 0.987 364 G CA 0.356 45.460 45.100 0.006 0.000 0.635 364 G HN 1.081 nan 8.290 nan 0.000 0.520 365 S N -0.397 115.318 115.700 0.024 0.000 2.572 365 S HA 0.473 4.943 4.470 0.000 0.000 0.279 365 S C 0.469 175.100 174.600 0.053 0.000 1.341 365 S CA 0.021 58.274 58.200 0.088 0.000 1.043 365 S CB 1.986 65.195 63.200 0.014 0.000 0.887 365 S HN 0.717 nan 8.310 nan 0.000 0.516 366 V N 4.297 124.278 119.914 0.112 0.000 2.370 366 V HA 0.389 4.509 4.120 0.000 0.000 0.283 366 V C -0.274 175.823 176.094 0.004 0.000 1.023 366 V CA -0.513 61.779 62.300 -0.014 0.000 0.857 366 V CB 0.944 32.715 31.823 -0.088 0.000 0.985 366 V HN 0.642 nan 8.190 nan 0.000 0.443 367 L N 4.931 126.103 121.223 -0.086 0.000 2.307 367 L HA 0.578 4.918 4.340 0.000 0.000 0.284 367 L C -0.600 176.164 176.870 -0.175 0.000 1.023 367 L CA -0.732 54.084 54.840 -0.041 0.000 0.810 367 L CB 1.428 43.462 42.059 -0.042 0.000 1.231 367 L HN 0.639 nan 8.230 nan 0.000 0.423 368 H N 2.707 121.798 119.070 0.035 0.000 2.489 368 H HA 0.425 4.981 4.556 -0.000 0.000 0.322 368 H C -0.644 174.685 175.328 0.000 0.000 1.091 368 H CA -0.423 55.632 56.048 0.013 0.000 1.291 368 H CB 1.763 31.529 29.762 0.007 0.000 1.436 368 H HN 0.292 nan 8.280 nan 0.000 0.480 369 L N 5.454 126.733 121.223 0.092 0.000 2.287 369 L HA 0.527 4.867 4.340 0.000 0.000 0.287 369 L C -0.918 175.983 176.870 0.051 0.000 1.022 369 L CA -0.709 54.160 54.840 0.049 0.000 0.814 369 L CB 0.819 42.888 42.059 0.018 0.000 1.217 369 L HN 0.533 nan 8.230 nan 0.000 0.420 370 V N 2.886 122.821 119.914 0.036 0.000 2.962 370 V HA 0.578 4.698 4.120 0.000 0.000 0.313 370 V C -0.203 175.899 176.094 0.014 0.000 1.099 370 V CA -1.089 61.225 62.300 0.024 0.000 0.971 370 V CB 1.749 33.583 31.823 0.019 0.000 1.028 370 V HN 0.721 nan 8.190 nan 0.000 0.430 371 L N 2.763 123.992 121.223 0.010 0.000 2.456 371 L HA 0.626 4.966 4.340 0.000 0.000 0.272 371 L C 0.613 177.486 176.870 0.005 0.000 1.189 371 L CA 0.508 55.352 54.840 0.006 0.000 0.846 371 L CB 1.300 43.362 42.059 0.005 0.000 1.111 371 L HN 1.069 nan 8.230 nan 0.000 0.475 372 A N 5.170 127.992 122.820 0.004 0.000 3.007 372 A HA 0.445 4.766 4.320 0.000 0.000 0.314 372 A C -0.280 177.306 177.584 0.004 0.000 1.153 372 A CA -0.613 51.426 52.037 0.004 0.000 0.780 372 A CB 0.231 19.233 19.000 0.004 0.000 1.258 372 A HN 0.570 nan 8.150 nan 0.000 0.460 373 L N 0.000 121.225 121.223 0.003 0.000 2.949 373 L HA 0.000 4.340 4.340 0.000 0.000 0.249 373 L CA 0.000 54.842 54.840 0.003 0.000 0.813 373 L CB 0.000 42.060 42.059 0.003 0.000 0.961 373 L HN 0.000 nan 8.230 nan 0.000 0.502