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 1npi_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEGYLMDHEG cKLScFIRPS GYcGREcGIK KGSSGYcAWP AcYcYGLPNW DATA SEQUENCE VKVWDRATNK c 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.513 176.600 -0.145 0.000 0.988 1 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 1 K CB 0.000 32.422 32.500 -0.130 0.000 1.064 2 E N 0.488 120.581 120.200 -0.179 0.000 2.299 2 E HA 0.782 5.222 4.350 0.150 0.000 0.265 2 E C -0.482 175.819 176.600 -0.499 0.000 0.911 2 E CA -0.993 55.169 56.400 -0.396 0.000 0.789 2 E CB 2.137 31.651 29.700 -0.311 0.000 1.246 2 E HN 0.847 nan 8.360 nan 0.000 0.427 3 G N 0.262 108.473 108.800 -0.982 0.000 2.337 3 G HA2 0.104 4.154 3.960 0.150 0.000 0.298 3 G HA3 0.104 4.154 3.960 0.150 0.000 0.298 3 G C -1.976 172.394 174.900 -0.883 0.000 1.335 3 G CA -1.040 43.584 45.100 -0.793 0.000 0.875 3 G HN 0.320 nan 8.290 nan 0.000 0.579 4 Y N 0.411 120.553 120.300 -0.263 0.000 2.335 4 Y HA 0.517 5.150 4.550 0.139 0.000 0.331 4 Y C 1.425 177.269 175.900 -0.093 0.000 1.094 4 Y CA -0.372 57.635 58.100 -0.155 0.000 1.253 4 Y CB 0.939 39.340 38.460 -0.099 0.000 1.203 4 Y HN 0.363 nan 8.280 nan 0.000 0.508 5 L N 4.362 125.600 121.223 0.025 0.000 2.452 5 L HA 0.223 4.654 4.340 0.150 0.000 0.267 5 L C 0.009 176.922 176.870 0.073 0.000 1.188 5 L CA 0.171 55.025 54.840 0.023 0.000 0.821 5 L CB 0.446 42.492 42.059 -0.022 0.000 1.102 5 L HN 0.619 nan 8.230 nan 0.000 0.470 6 M N 1.419 121.070 119.600 0.085 0.000 2.598 6 M HA 0.268 4.838 4.480 0.150 0.000 0.317 6 M C -0.622 175.724 176.300 0.076 0.000 1.179 6 M CA -0.926 54.434 55.300 0.100 0.000 0.936 6 M CB 2.092 34.777 32.600 0.142 0.000 1.713 6 M HN 0.573 nan 8.290 nan 0.000 0.460 7 D N -0.184 120.257 120.400 0.068 0.000 2.478 7 D HA 0.050 4.780 4.640 0.150 0.000 0.274 7 D C 1.102 177.454 176.300 0.086 0.000 1.234 7 D CA 0.009 54.068 54.000 0.099 0.000 1.069 7 D CB 0.012 40.874 40.800 0.103 0.000 1.113 7 D HN 0.726 nan 8.370 nan 0.000 0.571 8 H N -1.298 117.796 119.070 0.040 0.000 2.521 8 H HA 0.048 4.629 4.556 0.041 0.000 0.286 8 H C 0.468 175.818 175.328 0.036 0.000 1.034 8 H CA 1.005 57.074 56.048 0.035 0.000 1.278 8 H CB -0.156 29.623 29.762 0.028 0.000 1.386 8 H HN 0.565 nan 8.280 nan 0.000 0.567 9 E N 0.303 120.189 120.200 -0.523 0.000 2.479 9 E HA 0.148 4.588 4.350 0.150 0.000 0.193 9 E C 0.889 177.425 176.600 -0.106 0.000 1.049 9 E CA 0.255 56.453 56.400 -0.337 0.000 0.870 9 E CB 0.426 29.904 29.700 -0.370 0.000 0.944 9 E HN 0.728 nan 8.360 nan 0.000 0.492 10 G N 1.221 110.001 108.800 -0.034 0.000 2.141 10 G HA2 -0.281 3.769 3.960 0.150 0.000 0.242 10 G HA3 -0.281 3.769 3.960 0.150 0.000 0.242 10 G C 0.308 175.314 174.900 0.176 0.000 0.982 10 G CA 0.059 45.197 45.100 0.064 0.000 0.662 10 G HN 0.307 nan 8.290 nan 0.000 0.527 11 c N 0.980 119.632 118.600 0.087 0.000 2.398 11 c HA 0.603 5.263 4.570 0.150 0.000 0.364 11 c C 1.154 175.235 174.090 -0.015 0.000 1.219 11 c CA -0.853 55.513 56.329 0.060 0.000 2.312 11 c CB 1.087 43.580 42.510 -0.028 0.000 2.428 11 c HN 0.500 nan 8.230 nan 0.000 0.564 12 K N 1.027 121.281 120.400 -0.242 0.000 2.414 12 K HA 0.173 4.583 4.320 0.150 0.000 0.272 12 K C -0.388 176.111 176.600 -0.169 0.000 0.993 12 K CA -0.344 55.763 56.287 -0.300 0.000 0.964 12 K CB 0.243 32.347 32.500 -0.660 0.000 0.925 12 K HN 0.385 nan 8.250 nan 0.000 0.487 13 L N 2.438 123.609 121.223 -0.087 0.000 2.369 13 L HA 0.033 4.463 4.340 0.150 0.000 0.279 13 L C 0.125 176.958 176.870 -0.061 0.000 1.108 13 L CA 0.702 55.531 54.840 -0.020 0.000 0.852 13 L CB 0.731 42.813 42.059 0.039 0.000 1.169 13 L HN 0.528 nan 8.230 nan 0.000 0.452 14 S N 3.725 119.374 115.700 -0.085 0.000 2.564 14 S HA 0.197 4.757 4.470 0.150 0.000 0.278 14 S C 0.748 175.256 174.600 -0.153 0.000 1.333 14 S CA -0.256 57.817 58.200 -0.212 0.000 1.048 14 S CB 0.171 63.307 63.200 -0.108 0.000 0.900 14 S HN 0.867 nan 8.310 nan 0.000 0.505 15 c N 3.488 121.914 118.600 -0.289 0.000 2.969 15 c HA 0.518 5.178 4.570 0.150 0.000 0.260 15 c C 0.124 174.135 174.090 -0.131 0.000 1.618 15 c CA -1.125 55.114 56.329 -0.151 0.000 1.774 15 c CB -2.348 40.176 42.510 0.023 0.000 3.063 15 c HN 0.728 nan 8.230 nan 0.000 0.506 16 F N 3.051 122.908 119.950 -0.155 0.000 2.608 16 F HA 0.167 4.784 4.527 0.150 0.000 0.380 16 F C 1.743 177.524 175.800 -0.032 0.000 1.083 16 F CA 0.586 58.541 58.000 -0.076 0.000 1.266 16 F CB 0.348 39.272 39.000 -0.127 0.000 1.076 16 F HN 0.494 nan 8.300 nan 0.000 0.574 17 I N 0.450 121.179 120.570 0.265 0.000 5.158 17 I HA -0.347 3.913 4.170 0.150 0.000 0.126 17 I C -0.478 175.653 176.117 0.023 0.000 1.344 17 I CA 0.338 61.717 61.300 0.131 0.000 2.637 17 I CB -1.191 36.865 38.000 0.094 0.000 2.338 17 I HN 0.491 nan 8.210 nan 0.000 0.320 18 R N 1.813 122.302 120.500 -0.018 0.000 2.598 18 R HA 0.696 5.126 4.340 0.150 0.000 0.279 18 R C -1.914 174.386 176.300 0.000 0.000 0.984 18 R CA -1.665 54.360 56.100 -0.125 0.000 0.999 18 R CB 0.275 30.350 30.300 -0.375 0.000 1.114 18 R HN 0.191 nan 8.270 nan 0.000 0.493 19 P HA 0.100 nan 4.420 nan 0.000 0.270 19 P C -0.457 176.915 177.300 0.120 0.000 1.223 19 P CA -0.142 63.002 63.100 0.072 0.000 0.785 19 P CB 0.427 32.173 31.700 0.076 0.000 0.923 20 S N 0.469 116.234 115.700 0.107 0.000 2.558 20 S HA 0.343 4.903 4.470 0.150 0.000 0.288 20 S C 1.486 176.166 174.600 0.132 0.000 1.318 20 S CA 0.977 59.249 58.200 0.120 0.000 1.056 20 S CB -0.212 63.042 63.200 0.090 0.000 0.853 20 S HN 0.931 nan 8.310 nan 0.000 0.505 21 G N 1.404 110.291 108.800 0.144 0.000 2.176 21 G HA2 -0.352 3.698 3.960 0.150 0.000 0.253 21 G HA3 -0.352 3.698 3.960 0.150 0.000 0.253 21 G C 0.565 175.544 174.900 0.132 0.000 0.979 21 G CA 0.558 45.732 45.100 0.123 0.000 0.641 21 G HN 0.795 nan 8.290 nan 0.000 0.530 22 Y N 0.879 121.212 120.300 0.054 0.000 2.128 22 Y HA -0.168 4.461 4.550 0.132 0.000 0.284 22 Y C 2.913 178.836 175.900 0.037 0.000 1.154 22 Y CA 2.765 60.890 58.100 0.042 0.000 1.149 22 Y CB -0.632 37.852 38.460 0.041 0.000 0.976 22 Y HN 0.391 nan 8.280 nan 0.000 0.505 23 c N 0.301 118.916 118.600 0.025 0.000 2.440 23 c HA -0.023 4.637 4.570 0.150 0.000 0.278 23 c C 2.999 177.045 174.090 -0.074 0.000 1.295 23 c CA 1.084 57.361 56.329 -0.086 0.000 1.738 23 c CB -1.733 40.805 42.510 0.047 0.000 1.987 23 c HN 0.823 nan 8.230 nan 0.000 0.492 24 G N 0.233 109.040 108.800 0.011 0.000 2.442 24 G HA2 -0.265 3.786 3.960 0.150 0.000 0.219 24 G HA3 -0.265 3.786 3.960 0.150 0.000 0.219 24 G C 1.744 176.624 174.900 -0.033 0.000 1.141 24 G CA 0.873 45.985 45.100 0.020 0.000 0.763 24 G HN 0.608 nan 8.290 nan 0.000 0.554 25 R N 0.163 120.619 120.500 -0.073 0.000 2.066 25 R HA -0.059 4.371 4.340 0.150 0.000 0.232 25 R C 2.410 178.628 176.300 -0.136 0.000 1.131 25 R CA 1.449 57.495 56.100 -0.091 0.000 0.955 25 R CB -0.199 30.047 30.300 -0.089 0.000 0.851 25 R HN 0.213 nan 8.270 nan 0.000 0.432 26 E N 0.306 120.353 120.200 -0.255 0.000 2.110 26 E HA -0.182 4.258 4.350 0.150 0.000 0.193 26 E C 2.135 178.654 176.600 -0.135 0.000 0.988 26 E CA 1.217 57.474 56.400 -0.238 0.000 0.804 26 E CB -0.406 29.059 29.700 -0.392 0.000 0.745 26 E HN 0.451 nan 8.360 nan 0.000 0.458 27 c N 0.389 118.920 118.600 -0.115 0.000 2.429 27 c HA -0.074 4.586 4.570 0.150 0.000 0.277 27 c C 2.725 176.784 174.090 -0.053 0.000 1.262 27 c CA 0.966 57.248 56.329 -0.079 0.000 1.733 27 c CB -1.320 41.155 42.510 -0.057 0.000 2.010 27 c HN 0.560 nan 8.230 nan 0.000 0.483 28 G N 0.370 109.146 108.800 -0.041 0.000 2.422 28 G HA2 -0.145 3.906 3.960 0.150 0.000 0.218 28 G HA3 -0.145 3.906 3.960 0.150 0.000 0.218 28 G C 1.456 176.347 174.900 -0.015 0.000 1.140 28 G CA 0.582 45.670 45.100 -0.021 0.000 0.775 28 G HN 0.554 nan 8.290 nan 0.000 0.545 29 I N 0.145 120.699 120.570 -0.027 0.000 2.361 29 I HA -0.088 4.172 4.170 0.150 0.000 0.251 29 I C 1.927 178.048 176.117 0.008 0.000 1.133 29 I CA 0.880 62.174 61.300 -0.010 0.000 1.413 29 I CB 0.046 38.032 38.000 -0.023 0.000 1.073 29 I HN -0.037 nan 8.210 nan 0.000 0.424 30 K N 1.218 121.616 120.400 -0.004 0.000 2.476 30 K HA 0.092 4.502 4.320 0.150 0.000 0.196 30 K C 0.325 176.930 176.600 0.008 0.000 1.025 30 K CA 0.134 56.429 56.287 0.013 0.000 1.138 30 K CB 0.030 32.522 32.500 -0.013 0.000 0.860 30 K HN 0.277 nan 8.250 nan 0.000 0.515 31 K N -0.969 119.436 120.400 0.008 0.000 3.423 31 K HA -0.122 4.288 4.320 0.150 0.000 0.306 31 K C 0.580 177.154 176.600 -0.042 0.000 1.331 31 K CA 0.677 56.967 56.287 0.005 0.000 0.905 31 K CB -1.812 30.722 32.500 0.057 0.000 1.332 31 K HN 0.394 nan 8.250 nan 0.000 0.473 32 G N 0.738 109.508 108.800 -0.051 0.000 2.539 32 G HA2 0.269 4.320 3.960 0.150 0.000 0.258 32 G HA3 0.269 4.320 3.960 0.150 0.000 0.258 32 G C 0.861 175.752 174.900 -0.014 0.000 1.202 32 G CA 0.092 45.161 45.100 -0.052 0.000 0.851 32 G HN 0.217 nan 8.290 nan 0.000 0.556 33 S N -1.421 114.283 115.700 0.006 0.000 2.503 33 S HA 0.343 4.903 4.470 0.150 0.000 0.217 33 S C 0.909 175.536 174.600 0.045 0.000 0.999 33 S CA 0.586 58.799 58.200 0.021 0.000 0.914 33 S CB 0.214 63.424 63.200 0.016 0.000 0.782 33 S HN 0.710 nan 8.310 nan 0.000 0.520 34 S N -1.370 114.383 115.700 0.090 0.000 2.565 34 S HA 0.712 5.272 4.470 0.150 0.000 0.269 34 S C -0.838 173.885 174.600 0.204 0.000 1.153 34 S CA -0.071 58.210 58.200 0.135 0.000 0.835 34 S CB 1.235 64.513 63.200 0.130 0.000 1.122 34 S HN 0.934 nan 8.310 nan 0.000 0.462 35 G N 1.128 110.064 108.800 0.227 0.000 2.576 35 G HA2 0.681 4.732 3.960 0.150 0.000 0.290 35 G HA3 0.681 4.732 3.960 0.150 0.000 0.290 35 G C -2.092 173.021 174.900 0.356 0.000 1.442 35 G CA -0.244 45.019 45.100 0.271 0.000 0.792 35 G HN 1.386 nan 8.290 nan 0.000 0.491 36 Y N -2.293 118.095 120.300 0.147 0.000 2.656 36 Y HA 0.656 5.301 4.550 0.159 0.000 0.334 36 Y C -0.574 175.408 175.900 0.138 0.000 1.179 36 Y CA -2.163 56.018 58.100 0.136 0.000 1.050 36 Y CB 0.997 39.541 38.460 0.141 0.000 1.308 36 Y HN 0.847 nan 8.280 nan 0.000 0.456 37 c N 3.504 122.159 118.600 0.091 0.000 2.345 37 c HA 0.765 5.425 4.570 0.150 0.000 0.349 37 c C 0.884 174.936 174.090 -0.063 0.000 1.130 37 c CA 0.090 56.425 56.329 0.010 0.000 1.574 37 c CB -2.099 40.509 42.510 0.163 0.000 2.108 37 c HN 0.866 nan 8.230 nan 0.000 0.516 38 A N 6.637 129.232 122.820 -0.376 0.000 3.037 38 A HA 0.227 4.637 4.320 0.150 0.000 0.272 38 A C 0.087 177.702 177.584 0.053 0.000 1.723 38 A CA -0.513 51.394 52.037 -0.217 0.000 1.413 38 A CB -0.517 18.236 19.000 -0.411 0.000 1.112 38 A HN 1.016 nan 8.150 nan 0.000 0.606 39 W N 4.218 125.473 121.300 -0.074 0.000 2.513 39 W HA 0.111 4.869 4.660 0.163 0.000 0.339 39 W C -1.300 175.126 176.519 -0.155 0.000 1.257 39 W CA -0.263 57.008 57.345 -0.122 0.000 1.280 39 W CB 0.791 30.226 29.460 -0.042 0.000 1.214 39 W HN 0.524 nan 8.180 nan 0.000 0.567 40 P HA 0.276 nan 4.420 nan 0.000 0.266 40 P C -0.783 176.016 177.300 -0.835 0.000 1.381 40 P CA 0.156 62.443 63.100 -1.354 0.000 0.940 40 P CB 0.420 31.028 31.700 -1.820 0.000 1.435 41 A N -0.456 122.117 122.820 -0.413 0.000 2.469 41 A HA 0.552 4.962 4.320 0.150 0.000 0.299 41 A C -0.503 177.053 177.584 -0.046 0.000 1.098 41 A CA -0.487 51.402 52.037 -0.246 0.000 0.737 41 A CB 0.876 19.690 19.000 -0.310 0.000 1.312 41 A HN 0.147 nan 8.150 nan 0.000 0.414 42 c N 0.796 119.391 118.600 -0.009 0.000 2.593 42 c HA 0.475 5.135 4.570 0.150 0.000 0.409 42 c C -0.195 173.872 174.090 -0.038 0.000 1.304 42 c CA 0.299 56.612 56.329 -0.027 0.000 2.007 42 c CB -1.239 41.261 42.510 -0.016 0.000 2.614 42 c HN 0.688 nan 8.230 nan 0.000 0.585 43 Y N 1.723 121.790 120.300 -0.389 0.000 2.409 43 Y HA 0.574 5.216 4.550 0.153 0.000 0.343 43 Y C -0.158 175.523 175.900 -0.366 0.000 0.973 43 Y CA -0.472 57.287 58.100 -0.569 0.000 1.064 43 Y CB 0.919 38.856 38.460 -0.871 0.000 1.207 43 Y HN 0.784 nan 8.280 nan 0.000 0.452 44 c N 5.037 123.226 118.600 -0.684 0.000 2.529 44 c HA 0.603 5.263 4.570 0.150 0.000 0.329 44 c C -1.111 172.617 174.090 -0.603 0.000 1.194 44 c CA -1.010 55.080 56.329 -0.399 0.000 1.779 44 c CB 0.470 42.803 42.510 -0.295 0.000 2.322 44 c HN 0.800 nan 8.230 nan 0.000 0.500 45 Y N -0.314 119.939 120.300 -0.078 0.000 2.509 45 Y HA 0.595 5.238 4.550 0.156 0.000 0.341 45 Y C 1.117 176.971 175.900 -0.076 0.000 1.038 45 Y CA 0.737 58.808 58.100 -0.049 0.000 1.089 45 Y CB 1.428 39.908 38.460 0.034 0.000 1.241 45 Y HN 1.031 nan 8.280 nan 0.000 0.468 46 G N 1.499 110.346 108.800 0.078 0.000 2.176 46 G HA2 -0.269 3.781 3.960 0.150 0.000 0.252 46 G HA3 -0.269 3.781 3.960 0.150 0.000 0.252 46 G C -0.455 174.393 174.900 -0.087 0.000 1.024 46 G CA -0.295 44.806 45.100 0.001 0.000 0.755 46 G HN 0.500 nan 8.290 nan 0.000 0.507 47 L N 0.745 121.884 121.223 -0.141 0.000 2.397 47 L HA 0.357 4.787 4.340 0.150 0.000 0.271 47 L C -1.303 175.375 176.870 -0.320 0.000 1.148 47 L CA -1.990 52.718 54.840 -0.221 0.000 0.825 47 L CB 0.541 42.464 42.059 -0.227 0.000 1.117 47 L HN -0.047 nan 8.230 nan 0.000 0.456 48 P HA 0.056 nan 4.420 nan 0.000 0.271 48 P C -0.112 176.756 177.300 -0.720 0.000 1.233 48 P CA -0.260 62.335 63.100 -0.842 0.000 0.789 48 P CB 0.489 31.104 31.700 -1.808 0.000 0.951 49 N N 0.001 118.381 118.700 -0.533 0.000 2.459 49 N HA -0.100 4.730 4.740 0.150 0.000 0.181 49 N C 1.259 176.709 175.510 -0.099 0.000 1.046 49 N CA 0.766 53.686 53.050 -0.216 0.000 0.904 49 N CB -0.422 38.022 38.487 -0.071 0.000 0.964 49 N HN 0.631 nan 8.380 nan 0.000 0.444 50 W N 0.238 121.532 121.300 -0.010 0.000 2.905 50 W HA 0.302 5.046 4.660 0.140 0.000 0.251 50 W C -0.065 176.447 176.519 -0.011 0.000 1.305 50 W CA -0.409 56.931 57.345 -0.009 0.000 1.465 50 W CB -0.821 28.635 29.460 -0.007 0.000 1.122 50 W HN -0.353 nan 8.180 nan 0.000 0.659 51 V N 4.073 123.931 119.914 -0.094 0.000 2.555 51 V HA 0.058 4.268 4.120 0.150 0.000 0.286 51 V C 0.736 176.829 176.094 -0.000 0.000 1.044 51 V CA -1.021 61.270 62.300 -0.014 0.000 1.026 51 V CB 0.169 31.910 31.823 -0.138 0.000 0.981 51 V HN 0.165 nan 8.190 nan 0.000 0.480 52 K N 5.082 125.507 120.400 0.040 0.000 2.339 52 K HA 0.587 4.997 4.320 0.150 0.000 0.286 52 K C -0.524 176.088 176.600 0.021 0.000 1.050 52 K CA -0.570 55.734 56.287 0.028 0.000 0.956 52 K CB 1.298 33.824 32.500 0.043 0.000 0.990 52 K HN 0.488 nan 8.250 nan 0.000 0.475 53 V N -0.181 119.744 119.914 0.019 0.000 3.103 53 V HA 0.450 4.660 4.120 0.150 0.000 0.318 53 V C -0.181 175.994 176.094 0.135 0.000 1.114 53 V CA -1.344 60.991 62.300 0.058 0.000 1.020 53 V CB 1.193 33.019 31.823 0.004 0.000 1.085 53 V HN 1.006 nan 8.190 nan 0.000 0.446 54 W N 2.503 123.814 121.300 0.017 0.000 2.193 54 W HA 0.403 5.133 4.660 0.118 0.000 0.338 54 W C -1.097 175.438 176.519 0.026 0.000 1.310 54 W CA 0.709 58.066 57.345 0.019 0.000 1.243 54 W CB 0.989 30.466 29.460 0.029 0.000 1.165 54 W HN 0.971 nan 8.180 nan 0.000 0.566 55 D N 3.932 123.898 120.400 -0.722 0.000 2.788 55 D HA 0.178 4.908 4.640 0.150 0.000 0.247 55 D C 1.070 176.692 176.300 -1.131 0.000 1.236 55 D CA -0.532 53.058 54.000 -0.683 0.000 0.898 55 D CB 1.421 42.025 40.800 -0.326 0.000 1.401 55 D HN 0.455 nan 8.370 nan 0.000 0.549 56 R N 3.214 123.215 120.500 -0.832 0.000 2.096 56 R HA -0.080 4.350 4.340 0.150 0.000 0.235 56 R C 1.716 177.787 176.300 -0.381 0.000 1.127 56 R CA 1.813 57.563 56.100 -0.583 0.000 0.968 56 R CB -0.136 30.124 30.300 -0.066 0.000 0.861 56 R HN 0.499 nan 8.270 nan 0.000 0.440 57 A N 0.002 122.662 122.820 -0.267 0.000 1.908 57 A HA -0.168 4.242 4.320 0.150 0.000 0.218 57 A C 1.993 179.464 177.584 -0.189 0.000 1.181 57 A CA 2.069 54.002 52.037 -0.174 0.000 0.627 57 A CB -0.752 18.174 19.000 -0.124 0.000 0.818 57 A HN 0.599 nan 8.150 nan 0.000 0.445 58 T N -2.615 111.788 114.554 -0.252 0.000 3.145 58 T HA 0.202 4.642 4.350 0.150 0.000 0.255 58 T C 0.340 174.888 174.700 -0.253 0.000 1.039 58 T CA 0.038 62.014 62.100 -0.207 0.000 0.928 58 T CB -0.748 68.022 68.868 -0.164 0.000 1.029 58 T HN 0.385 nan 8.240 nan 0.000 0.554 59 N N 1.663 120.138 118.700 -0.376 0.000 2.479 59 N HA 0.107 4.937 4.740 0.150 0.000 0.257 59 N C 0.606 176.027 175.510 -0.148 0.000 1.232 59 N CA 0.102 52.921 53.050 -0.385 0.000 0.920 59 N CB 0.698 38.901 38.487 -0.473 0.000 1.105 59 N HN 0.194 nan 8.380 nan 0.000 0.444 60 K N 1.384 121.740 120.400 -0.073 0.000 2.402 60 K HA 0.139 4.549 4.320 0.150 0.000 0.204 60 K C 0.092 176.702 176.600 0.016 0.000 1.056 60 K CA -0.439 55.832 56.287 -0.026 0.000 1.069 60 K CB 0.040 32.523 32.500 -0.029 0.000 0.888 60 K HN 0.523 nan 8.250 nan 0.000 0.546 61 c N 0.000 118.646 118.600 0.076 0.000 2.653 61 c HA 0.000 4.660 4.570 0.150 0.000 0.325 61 c CA 0.000 56.382 56.329 0.088 0.000 1.963 61 c CB 0.000 42.623 42.510 0.188 0.000 2.134 61 c HN 0.000 nan 8.230 nan 0.000 0.568