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 1kba_1_B DATA FIRST_RESID 1 DATA SEQUENCE RTcLISPSST PQTcPNGQDI cFLKAQcDKF cSIRGPVIEQ GcVATcPQFR DATA SEQUENCE SNYRSLLccT TDNcNH 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.102 56.100 0.003 0.000 0.921 1 R CB 0.000 30.301 30.300 0.002 0.000 0.687 2 T N 0.927 115.473 114.554 -0.013 0.000 2.815 2 T HA 0.565 4.914 4.350 -0.002 0.000 0.289 2 T C -0.833 173.846 174.700 -0.034 0.000 1.000 2 T CA -0.344 61.742 62.100 -0.023 0.000 0.958 2 T CB 0.979 69.828 68.868 -0.031 0.000 0.944 2 T HN 0.378 nan 8.240 nan 0.000 0.442 3 c N 3.283 121.861 118.600 -0.036 0.000 2.562 3 c HA 0.566 5.135 4.570 -0.002 0.000 0.332 3 c C 0.175 174.216 174.090 -0.081 0.000 1.201 3 c CA -1.127 55.168 56.329 -0.057 0.000 1.803 3 c CB 1.175 43.660 42.510 -0.041 0.000 2.328 3 c HN 0.717 nan 8.230 nan 0.000 0.500 4 L N 2.252 123.407 121.223 -0.113 0.000 2.485 4 L HA 0.270 4.609 4.340 -0.002 0.000 0.275 4 L C -0.183 176.608 176.870 -0.131 0.000 1.207 4 L CA 0.605 55.373 54.840 -0.120 0.000 0.855 4 L CB 0.360 42.340 42.059 -0.132 0.000 1.114 4 L HN 0.584 nan 8.230 nan 0.000 0.485 5 I N 1.639 122.147 120.570 -0.104 0.000 2.406 5 I HA 0.099 4.268 4.170 -0.002 0.000 0.290 5 I C 1.189 177.251 176.117 -0.092 0.000 0.999 5 I CA 0.221 61.459 61.300 -0.104 0.000 1.124 5 I CB 1.864 39.824 38.000 -0.066 0.000 1.289 5 I HN 0.814 nan 8.210 nan 0.000 0.441 6 S N 7.593 123.225 115.700 -0.113 0.000 2.433 6 S HA -0.238 4.231 4.470 -0.002 0.000 0.276 6 S C -0.778 173.794 174.600 -0.047 0.000 1.122 6 S CA 2.445 60.595 58.200 -0.083 0.000 1.277 6 S CB -1.838 61.315 63.200 -0.078 0.000 1.198 6 S HN 0.616 nan 8.310 nan 0.000 0.440 7 P HA 0.037 nan 4.420 nan 0.000 0.212 7 P C 1.927 179.214 177.300 -0.022 0.000 1.180 7 P CA 1.836 64.924 63.100 -0.020 0.000 0.906 7 P CB -0.355 31.337 31.700 -0.013 0.000 0.782 8 S N -2.131 113.555 115.700 -0.025 0.000 2.517 8 S HA 0.072 4.541 4.470 -0.002 0.000 0.214 8 S C 0.249 174.831 174.600 -0.029 0.000 0.991 8 S CA 0.402 58.588 58.200 -0.024 0.000 0.906 8 S CB -0.908 62.280 63.200 -0.021 0.000 0.789 8 S HN 0.088 nan 8.310 nan 0.000 0.513 9 S N 1.577 117.253 115.700 -0.041 0.000 3.697 9 S HA -0.117 4.352 4.470 -0.002 0.000 0.388 9 S C -0.054 174.519 174.600 -0.046 0.000 0.941 9 S CA 0.765 58.937 58.200 -0.048 0.000 1.247 9 S CB -2.588 60.591 63.200 -0.034 0.000 0.904 9 S HN 0.735 nan 8.310 nan 0.000 0.518 10 T N 0.620 115.147 114.554 -0.045 0.000 2.888 10 T HA 0.687 5.036 4.350 -0.002 0.000 0.284 10 T C -2.722 171.948 174.700 -0.050 0.000 1.017 10 T CA -2.194 59.881 62.100 -0.042 0.000 1.022 10 T CB 1.698 70.548 68.868 -0.031 0.000 1.013 10 T HN 0.040 nan 8.240 nan 0.000 0.465 11 P HA 0.353 nan 4.420 nan 0.000 0.269 11 P C -0.808 176.468 177.300 -0.039 0.000 1.209 11 P CA -0.232 62.835 63.100 -0.055 0.000 0.776 11 P CB 0.380 32.048 31.700 -0.053 0.000 0.876 12 Q N 0.344 120.124 119.800 -0.035 0.000 2.327 12 Q HA 0.361 4.700 4.340 -0.002 0.000 0.265 12 Q C -1.134 174.857 176.000 -0.016 0.000 0.993 12 Q CA -0.477 55.312 55.803 -0.022 0.000 0.885 12 Q CB 1.255 29.982 28.738 -0.019 0.000 1.379 12 Q HN 0.462 nan 8.270 nan 0.000 0.408 13 T N 2.077 116.625 114.554 -0.010 0.000 2.834 13 T HA 0.292 4.641 4.350 -0.002 0.000 0.298 13 T C 0.210 174.912 174.700 0.003 0.000 0.966 13 T CA -0.238 61.859 62.100 -0.005 0.000 1.141 13 T CB -0.346 68.519 68.868 -0.003 0.000 0.905 13 T HN 0.701 nan 8.240 nan 0.000 0.535 14 c N 7.805 126.410 118.600 0.009 0.000 2.665 14 c HA 0.222 4.791 4.570 -0.002 0.000 0.416 14 c C -1.671 172.428 174.090 0.016 0.000 1.305 14 c CA -0.909 55.432 56.329 0.019 0.000 1.903 14 c CB -0.512 42.014 42.510 0.028 0.000 2.704 14 c HN 0.710 nan 8.230 nan 0.000 0.629 15 P HA 0.057 nan 4.420 nan 0.000 0.267 15 P C -0.139 177.170 177.300 0.016 0.000 1.209 15 P CA 0.491 63.601 63.100 0.016 0.000 0.763 15 P CB 0.204 31.916 31.700 0.019 0.000 0.816 16 N N 3.499 122.206 118.700 0.012 0.000 2.034 16 N HA -0.032 4.707 4.740 -0.002 0.000 0.293 16 N C 1.183 176.701 175.510 0.012 0.000 1.336 16 N CA 1.828 54.884 53.050 0.011 0.000 0.819 16 N CB -0.360 38.132 38.487 0.008 0.000 1.071 16 N HN 0.699 nan 8.380 nan 0.000 0.495 17 G N 1.930 110.738 108.800 0.013 0.000 2.201 17 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.212 17 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.212 17 G C -0.216 174.695 174.900 0.018 0.000 0.994 17 G CA 0.103 45.211 45.100 0.013 0.000 0.644 17 G HN 0.707 nan 8.290 nan 0.000 0.508 18 Q N 1.114 120.928 119.800 0.023 0.000 2.394 18 Q HA 0.486 4.825 4.340 -0.002 0.000 0.259 18 Q C 0.118 176.139 176.000 0.036 0.000 1.021 18 Q CA -0.080 55.743 55.803 0.033 0.000 0.805 18 Q CB 1.018 29.782 28.738 0.043 0.000 1.226 18 Q HN 0.406 nan 8.270 nan 0.000 0.476 19 D N 2.086 122.508 120.400 0.035 0.000 2.407 19 D HA 0.079 4.718 4.640 -0.002 0.000 0.208 19 D C 0.326 176.652 176.300 0.043 0.000 1.083 19 D CA -0.103 53.916 54.000 0.033 0.000 0.844 19 D CB 0.547 41.363 40.800 0.025 0.000 0.967 19 D HN 0.445 nan 8.370 nan 0.000 0.506 20 I N -0.115 120.491 120.570 0.060 0.000 2.474 20 I HA 0.454 4.623 4.170 -0.002 0.000 0.294 20 I C -1.090 175.103 176.117 0.127 0.000 1.005 20 I CA -0.742 60.605 61.300 0.078 0.000 1.113 20 I CB 1.832 39.876 38.000 0.073 0.000 1.289 20 I HN -0.197 nan 8.210 nan 0.000 0.436 21 c N 6.563 125.237 118.600 0.123 0.000 2.364 21 c HA 0.772 5.341 4.570 -0.002 0.000 0.356 21 c C -0.295 173.943 174.090 0.247 0.000 1.201 21 c CA -0.330 56.082 56.329 0.138 0.000 2.227 21 c CB 0.551 43.087 42.510 0.044 0.000 2.387 21 c HN 0.692 nan 8.230 nan 0.000 0.546 22 F N 0.507 120.465 119.950 0.013 0.000 2.643 22 F HA 0.825 5.351 4.527 -0.001 0.000 0.314 22 F C -1.366 174.440 175.800 0.010 0.000 1.096 22 F CA -1.795 56.215 58.000 0.016 0.000 0.953 22 F CB 0.960 39.968 39.000 0.014 0.000 1.345 22 F HN 0.437 nan 8.300 nan 0.000 0.468 23 L N 2.800 124.061 121.223 0.065 0.000 2.376 23 L HA 0.552 4.891 4.340 -0.002 0.000 0.275 23 L C -0.994 175.936 176.870 0.100 0.000 0.987 23 L CA -0.554 54.262 54.840 -0.041 0.000 0.828 23 L CB 1.595 43.647 42.059 -0.011 0.000 1.249 23 L HN 0.926 nan 8.230 nan 0.000 0.409 24 K N 3.979 124.427 120.400 0.080 0.000 2.221 24 K HA 0.919 5.238 4.320 -0.002 0.000 0.243 24 K C -1.503 175.059 176.600 -0.064 0.000 0.968 24 K CA -0.564 55.720 56.287 -0.005 0.000 0.846 24 K CB 2.149 34.641 32.500 -0.013 0.000 1.141 24 K HN 0.632 nan 8.250 nan 0.000 0.434 25 A N 3.168 125.916 122.820 -0.120 0.000 2.500 25 A HA 0.285 4.604 4.320 -0.002 0.000 0.288 25 A C -1.678 175.877 177.584 -0.048 0.000 1.045 25 A CA -0.835 51.171 52.037 -0.052 0.000 0.830 25 A CB 1.144 20.144 19.000 0.000 0.000 1.337 25 A HN 0.762 nan 8.150 nan 0.000 0.400 26 Q N 0.517 120.309 119.800 -0.013 0.000 2.496 26 Q HA 0.813 5.152 4.340 -0.002 0.000 0.286 26 Q C -0.745 175.295 176.000 0.067 0.000 1.103 26 Q CA -0.929 54.917 55.803 0.072 0.000 0.813 26 Q CB 1.796 30.621 28.738 0.146 0.000 1.444 26 Q HN 0.565 nan 8.270 nan 0.000 0.443 27 c N 1.465 120.111 118.600 0.077 0.000 2.365 27 c HA 0.614 5.183 4.570 -0.002 0.000 0.349 27 c C -0.392 173.727 174.090 0.049 0.000 1.191 27 c CA -0.059 56.306 56.329 0.060 0.000 2.114 27 c CB 0.878 43.420 42.510 0.054 0.000 2.367 27 c HN 0.990 nan 8.230 nan 0.000 0.530 28 D N 1.378 121.803 120.400 0.042 0.000 2.758 28 D HA 0.307 4.946 4.640 -0.002 0.000 0.262 28 D C 0.399 176.689 176.300 -0.017 0.000 1.113 28 D CA -0.515 53.490 54.000 0.008 0.000 1.114 28 D CB 0.225 41.031 40.800 0.010 0.000 1.363 28 D HN 0.034 nan 8.370 nan 0.000 0.617 29 K N -0.463 119.875 120.400 -0.102 0.000 2.074 29 K HA -0.005 4.314 4.320 -0.002 0.000 0.209 29 K C 1.272 177.815 176.600 -0.094 0.000 1.048 29 K CA 1.068 57.261 56.287 -0.157 0.000 0.926 29 K CB -0.770 31.530 32.500 -0.335 0.000 0.713 29 K HN 0.382 nan 8.250 nan 0.000 0.444 30 F N -0.192 119.764 119.950 0.011 0.000 2.697 30 F HA 0.023 4.549 4.527 -0.001 0.000 0.297 30 F C 1.563 177.369 175.800 0.010 0.000 1.203 30 F CA -0.537 57.469 58.000 0.009 0.000 1.421 30 F CB -1.050 37.955 39.000 0.008 0.000 1.033 30 F HN -0.023 nan 8.300 nan 0.000 0.512 31 c N 0.194 118.877 118.600 0.138 0.000 2.503 31 c HA -0.034 4.535 4.570 -0.002 0.000 0.285 31 c C 2.349 176.490 174.090 0.086 0.000 1.473 31 c CA 1.312 57.700 56.329 0.100 0.000 1.708 31 c CB -2.128 40.420 42.510 0.065 0.000 1.638 31 c HN 0.623 nan 8.230 nan 0.000 0.585 32 S N -1.995 113.767 115.700 0.104 0.000 2.649 32 S HA 0.223 4.692 4.470 -0.002 0.000 0.246 32 S C 0.975 175.622 174.600 0.079 0.000 1.057 32 S CA 0.069 58.316 58.200 0.078 0.000 1.051 32 S CB -0.266 62.977 63.200 0.071 0.000 1.018 32 S HN 0.289 nan 8.310 nan 0.000 0.569 33 I N 1.744 122.380 120.570 0.111 0.000 3.708 33 I HA 0.449 4.618 4.170 -0.002 0.000 0.302 33 I C 2.261 178.376 176.117 -0.004 0.000 1.255 33 I CA 0.108 61.438 61.300 0.049 0.000 1.362 33 I CB 0.049 38.084 38.000 0.059 0.000 1.100 33 I HN 0.451 nan 8.210 nan 0.000 0.434 34 R N 0.140 120.663 120.500 0.039 0.000 2.663 34 R HA 0.360 4.699 4.340 -0.002 0.000 0.199 34 R C 0.482 176.802 176.300 0.034 0.000 0.870 34 R CA 1.013 57.121 56.100 0.014 0.000 1.040 34 R CB 0.839 31.138 30.300 -0.002 0.000 1.524 34 R HN 0.193 nan 8.270 nan 0.000 0.643 35 G N 1.518 110.354 108.800 0.060 0.000 2.408 35 G HA2 -0.085 3.874 3.960 -0.002 0.000 0.682 35 G HA3 -0.085 3.874 3.960 -0.002 0.000 0.682 35 G C -3.056 171.879 174.900 0.059 0.000 1.303 35 G CA -0.560 44.569 45.100 0.049 0.000 0.966 35 G HN 0.124 nan 8.290 nan 0.000 0.560 36 P HA 0.435 nan 4.420 nan 0.000 0.272 36 P C 0.369 177.693 177.300 0.040 0.000 1.230 36 P CA -0.278 62.851 63.100 0.048 0.000 0.788 36 P CB 0.777 32.501 31.700 0.041 0.000 0.949 37 V N 3.149 123.089 119.914 0.042 0.000 2.479 37 V HA 0.091 4.210 4.120 -0.002 0.000 0.281 37 V C 0.839 176.939 176.094 0.010 0.000 1.031 37 V CA 0.293 62.613 62.300 0.033 0.000 1.038 37 V CB -0.742 31.104 31.823 0.038 0.000 0.981 37 V HN 0.367 nan 8.190 nan 0.000 0.478 38 I N 4.666 125.238 120.570 0.003 0.000 2.355 38 I HA 0.396 4.565 4.170 -0.002 0.000 0.288 38 I C 0.152 176.253 176.117 -0.026 0.000 0.999 38 I CA -0.079 61.212 61.300 -0.015 0.000 1.163 38 I CB 1.422 39.412 38.000 -0.016 0.000 1.316 38 I HN 0.755 nan 8.210 nan 0.000 0.454 39 E N 8.574 128.754 120.200 -0.032 0.000 2.165 39 E HA 0.404 4.753 4.350 -0.002 0.000 0.266 39 E C -1.432 175.049 176.600 -0.199 0.000 0.889 39 E CA -0.665 55.711 56.400 -0.041 0.000 0.756 39 E CB 1.297 31.029 29.700 0.054 0.000 1.131 39 E HN 0.611 nan 8.360 nan 0.000 0.411 40 Q N 3.092 122.687 119.800 -0.341 0.000 2.323 40 Q HA 0.729 5.068 4.340 -0.002 0.000 0.271 40 Q C -0.703 174.865 176.000 -0.719 0.000 1.048 40 Q CA -1.082 54.318 55.803 -0.671 0.000 0.792 40 Q CB 2.415 30.937 28.738 -0.359 0.000 1.280 40 Q HN 0.612 nan 8.270 nan 0.000 0.441 41 G N 0.622 108.681 108.800 -1.234 0.000 2.604 41 G HA2 0.427 4.386 3.960 -0.002 0.000 0.242 41 G HA3 0.427 4.386 3.960 -0.002 0.000 0.242 41 G C -1.387 173.496 174.900 -0.028 0.000 1.208 41 G CA -0.481 44.349 45.100 -0.450 0.000 0.912 41 G HN 0.706 nan 8.290 nan 0.000 0.502 42 c N 0.547 119.265 118.600 0.197 0.000 2.358 42 c HA 0.875 5.444 4.570 -0.002 0.000 0.342 42 c C 0.716 174.981 174.090 0.293 0.000 1.234 42 c CA 0.012 56.466 56.329 0.209 0.000 1.969 42 c CB 0.100 42.674 42.510 0.107 0.000 2.346 42 c HN 0.912 nan 8.230 nan 0.000 0.525 43 V N 0.540 120.575 119.914 0.201 0.000 3.084 43 V HA 1.007 5.126 4.120 -0.002 0.000 0.311 43 V C 0.103 176.223 176.094 0.043 0.000 1.311 43 V CA 0.003 62.350 62.300 0.078 0.000 1.062 43 V CB 1.129 32.903 31.823 -0.082 0.000 1.113 43 V HN 0.866 nan 8.190 nan 0.000 0.468 44 A N 0.138 122.963 122.820 0.008 0.000 1.969 44 A HA 0.558 4.877 4.320 -0.002 0.000 0.205 44 A C 1.266 178.852 177.584 0.003 0.000 1.364 44 A CA 1.039 53.081 52.037 0.008 0.000 0.756 44 A CB -0.197 18.804 19.000 0.002 0.000 0.988 44 A HN 1.689 nan 8.150 nan 0.000 0.490 45 T N -1.858 112.688 114.554 -0.014 0.000 2.841 45 T HA 0.417 4.766 4.350 -0.002 0.000 0.283 45 T C -0.244 174.436 174.700 -0.034 0.000 1.000 45 T CA -0.416 61.676 62.100 -0.014 0.000 0.977 45 T CB 0.904 69.766 68.868 -0.009 0.000 0.979 45 T HN 0.637 nan 8.240 nan 0.000 0.446 46 c N 5.997 124.591 118.600 -0.011 0.000 2.642 46 c HA 0.425 4.994 4.570 -0.002 0.000 0.420 46 c C -1.941 172.134 174.090 -0.024 0.000 1.349 46 c CA -0.892 55.430 56.329 -0.011 0.000 1.821 46 c CB -0.725 41.801 42.510 0.028 0.000 2.637 46 c HN 0.783 nan 8.230 nan 0.000 0.605 47 P HA 0.150 nan 4.420 nan 0.000 0.272 47 P C -0.785 176.558 177.300 0.073 0.000 1.223 47 P CA 0.161 63.240 63.100 -0.035 0.000 0.784 47 P CB 0.389 32.020 31.700 -0.115 0.000 0.923 48 Q N 1.445 121.285 119.800 0.067 0.000 2.311 48 Q HA 0.140 4.479 4.340 -0.002 0.000 0.272 48 Q C -0.230 175.868 176.000 0.163 0.000 1.012 48 Q CA 0.014 55.871 55.803 0.090 0.000 0.891 48 Q CB -0.242 28.513 28.738 0.028 0.000 1.201 48 Q HN 0.326 nan 8.270 nan 0.000 0.391 49 F N 3.036 123.015 119.950 0.048 0.000 2.602 49 F HA 0.084 4.609 4.527 -0.003 0.000 0.367 49 F C 0.415 176.157 175.800 -0.097 0.000 1.126 49 F CA 0.438 58.473 58.000 0.059 0.000 1.321 49 F CB 0.441 39.474 39.000 0.055 0.000 1.094 49 F HN 0.313 nan 8.300 nan 0.000 0.594 50 R N 3.029 122.669 120.500 -1.434 0.000 2.502 50 R HA 0.294 4.633 4.340 -0.002 0.000 0.298 50 R C 0.522 175.869 176.300 -1.587 0.000 1.018 50 R CA -0.072 55.165 56.100 -1.438 0.000 0.899 50 R CB 0.960 30.115 30.300 -1.909 0.000 1.181 50 R HN 0.729 nan 8.270 nan 0.000 0.444 51 S N 3.660 118.867 115.700 -0.822 0.000 2.407 51 S HA -0.302 4.167 4.470 -0.002 0.000 0.244 51 S C 1.030 175.426 174.600 -0.339 0.000 1.077 51 S CA 1.893 59.839 58.200 -0.422 0.000 1.159 51 S CB -0.712 62.345 63.200 -0.239 0.000 1.045 51 S HN 0.833 nan 8.310 nan 0.000 0.438 52 N N 0.800 119.282 118.700 -0.363 0.000 2.530 52 N HA -0.040 4.699 4.740 -0.002 0.000 0.216 52 N C -1.043 174.484 175.510 0.028 0.000 1.315 52 N CA 0.318 53.278 53.050 -0.151 0.000 0.858 52 N CB -0.301 38.114 38.487 -0.120 0.000 1.138 52 N HN 0.369 nan 8.380 nan 0.000 0.473 53 Y N 0.761 120.974 120.300 -0.145 0.000 2.393 53 Y HA 0.274 4.824 4.550 0.000 0.000 0.341 53 Y C 1.408 177.373 175.900 0.108 0.000 0.988 53 Y CA -1.965 56.106 58.100 -0.048 0.000 1.078 53 Y CB 1.797 40.164 38.460 -0.155 0.000 1.203 53 Y HN 0.001 nan 8.280 nan 0.000 0.453 54 R N 1.517 122.171 120.500 0.256 0.000 2.090 54 R HA 0.042 4.381 4.340 -0.002 0.000 0.228 54 R C -0.309 176.119 176.300 0.213 0.000 1.110 54 R CA 1.353 57.567 56.100 0.191 0.000 0.973 54 R CB 0.233 30.600 30.300 0.111 0.000 0.869 54 R HN 0.652 nan 8.270 nan 0.000 0.440 55 S N -1.376 114.457 115.700 0.222 0.000 2.587 55 S HA 0.514 4.983 4.470 -0.002 0.000 0.269 55 S C -1.490 173.230 174.600 0.200 0.000 1.154 55 S CA -1.077 57.241 58.200 0.196 0.000 0.824 55 S CB 1.797 65.052 63.200 0.092 0.000 1.118 55 S HN 0.123 nan 8.310 nan 0.000 0.462 56 L N 1.158 122.493 121.223 0.186 0.000 2.737 56 L HA 0.696 5.035 4.340 -0.002 0.000 0.261 56 L C -2.192 174.751 176.870 0.122 0.000 0.949 56 L CA -0.403 54.548 54.840 0.185 0.000 0.952 56 L CB 1.617 43.897 42.059 0.369 0.000 1.337 56 L HN 0.952 nan 8.230 nan 0.000 0.430 57 L N 5.379 126.671 121.223 0.116 0.000 2.305 57 L HA 0.747 5.086 4.340 -0.002 0.000 0.284 57 L C -1.245 175.707 176.870 0.136 0.000 1.013 57 L CA 0.140 55.035 54.840 0.092 0.000 0.819 57 L CB 1.534 43.633 42.059 0.067 0.000 1.227 57 L HN 0.785 nan 8.230 nan 0.000 0.417 58 c N 5.523 124.189 118.600 0.109 0.000 2.321 58 c HA 0.700 5.269 4.570 -0.002 0.000 0.323 58 c C -0.120 174.020 174.090 0.083 0.000 1.191 58 c CA -0.889 55.510 56.329 0.117 0.000 1.455 58 c CB -0.703 41.863 42.510 0.093 0.000 2.083 58 c HN 0.998 nan 8.230 nan 0.000 0.442 59 c N 2.254 120.906 118.600 0.086 0.000 2.707 59 c HA 0.934 5.503 4.570 -0.002 0.000 0.313 59 c C 0.405 174.528 174.090 0.056 0.000 1.209 59 c CA -0.422 55.944 56.329 0.062 0.000 1.635 59 c CB 1.022 43.569 42.510 0.062 0.000 2.206 59 c HN 0.779 nan 8.230 nan 0.000 0.485 60 T N -0.626 113.953 114.554 0.041 0.000 3.332 60 T HA 0.637 4.986 4.350 -0.002 0.000 0.385 60 T C -0.217 174.497 174.700 0.023 0.000 1.695 60 T CA -0.040 62.080 62.100 0.033 0.000 1.397 60 T CB -0.156 68.730 68.868 0.029 0.000 1.100 60 T HN 1.006 nan 8.240 nan 0.000 0.669 61 T N 1.285 115.850 114.554 0.019 0.000 2.786 61 T HA 0.338 4.687 4.350 -0.002 0.000 0.316 61 T C -1.550 173.146 174.700 -0.006 0.000 1.503 61 T CA -0.806 61.299 62.100 0.009 0.000 1.019 61 T CB 1.763 70.640 68.868 0.016 0.000 1.415 61 T HN 0.382 nan 8.240 nan 0.000 0.496 62 D N 1.639 122.029 120.400 -0.018 0.000 2.382 62 D HA 0.215 4.854 4.640 -0.002 0.000 0.245 62 D C 0.600 176.854 176.300 -0.077 0.000 1.120 62 D CA 0.235 54.213 54.000 -0.038 0.000 0.890 62 D CB 0.142 40.922 40.800 -0.034 0.000 1.201 62 D HN 0.626 nan 8.370 nan 0.000 0.433 63 N N 0.819 119.459 118.700 -0.099 0.000 2.701 63 N HA -0.277 4.462 4.740 -0.002 0.000 0.257 63 N C 1.015 176.355 175.510 -0.283 0.000 0.969 63 N CA 0.244 53.186 53.050 -0.179 0.000 0.786 63 N CB -1.219 37.148 38.487 -0.200 0.000 0.917 63 N HN 0.527 nan 8.380 nan 0.000 0.541 64 c N -0.792 117.734 118.600 -0.123 0.000 2.504 64 c HA 0.016 4.585 4.570 -0.002 0.000 0.279 64 c C 1.493 175.678 174.090 0.157 0.000 1.358 64 c CA -0.051 56.269 56.329 -0.015 0.000 1.747 64 c CB -0.831 41.708 42.510 0.047 0.000 2.037 64 c HN 0.585 nan 8.230 nan 0.000 0.503 65 N N 3.285 122.011 118.700 0.043 0.000 2.657 65 N HA 0.011 4.750 4.740 -0.002 0.000 0.308 65 N C -0.091 175.499 175.510 0.134 0.000 1.212 65 N CA 1.019 54.103 53.050 0.058 0.000 1.157 65 N CB -1.059 37.388 38.487 -0.066 0.000 1.462 65 N HN 0.889 nan 8.380 nan 0.000 0.509 66 H N 0.000 119.046 119.070 -0.040 0.000 2.539 66 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 66 H CA 0.000 56.025 56.048 -0.038 0.000 1.023 66 H CB 0.000 29.741 29.762 -0.035 0.000 1.292 66 H HN 0.000 nan 8.280 nan 0.000 0.496