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 2xmw_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQTINLQLEG MRCAACASSI ERAIAKVPGV QSCQVNFALE QAVVSYHXXX DATA SEQUENCE TPQILTDAVE RAGYHARVLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.000 2 A C 0.000 177.484 177.584 -0.166 0.000 0.000 2 A CA 0.000 52.007 52.037 -0.050 0.000 0.000 2 A CB 0.000 18.951 19.000 -0.081 0.000 0.000 3 Q N 0.017 119.592 119.800 -0.376 0.000 2.342 3 Q HA 0.676 5.018 4.340 0.003 0.000 0.267 3 Q C -1.313 174.467 176.000 -0.366 0.000 1.038 3 Q CA -0.574 54.958 55.803 -0.452 0.000 0.832 3 Q CB 2.294 30.559 28.738 -0.788 0.000 1.323 3 Q HN 0.647 nan 8.270 nan 0.000 0.448 4 T N 2.735 117.244 114.554 -0.075 0.000 2.848 4 T HA 0.634 4.986 4.350 0.003 0.000 0.285 4 T C -0.198 174.606 174.700 0.173 0.000 0.995 4 T CA -0.540 61.606 62.100 0.077 0.000 0.970 4 T CB 0.638 69.522 68.868 0.028 0.000 0.976 4 T HN 0.519 nan 8.240 nan 0.000 0.441 5 I N 0.685 121.392 120.570 0.228 0.000 2.740 5 I HA 0.662 4.834 4.170 0.003 0.000 0.303 5 I C -0.597 175.556 176.117 0.060 0.000 1.044 5 I CA -0.994 60.385 61.300 0.132 0.000 1.064 5 I CB 2.062 40.122 38.000 0.100 0.000 1.249 5 I HN 0.339 nan 8.210 nan 0.000 0.433 6 N N 4.691 123.411 118.700 0.034 0.000 2.362 6 N HA 0.612 5.354 4.740 0.003 0.000 0.298 6 N C -1.403 174.108 175.510 0.001 0.000 1.048 6 N CA -0.581 52.478 53.050 0.014 0.000 0.858 6 N CB 2.607 41.101 38.487 0.012 0.000 1.218 6 N HN 0.464 nan 8.380 nan 0.000 0.488 7 L N 1.739 122.957 121.223 -0.009 0.000 2.365 7 L HA 0.370 4.712 4.340 0.003 0.000 0.273 7 L C -0.174 176.687 176.870 -0.016 0.000 1.000 7 L CA -0.856 53.975 54.840 -0.015 0.000 0.819 7 L CB 1.997 44.042 42.059 -0.023 0.000 1.284 7 L HN 0.333 nan 8.230 nan 0.000 0.418 8 Q N 2.904 122.697 119.800 -0.011 0.000 2.278 8 Q HA 0.614 4.956 4.340 0.003 0.000 0.257 8 Q C -1.385 174.613 176.000 -0.002 0.000 0.928 8 Q CA -0.047 55.748 55.803 -0.013 0.000 0.932 8 Q CB 1.390 30.122 28.738 -0.010 0.000 1.221 8 Q HN 0.504 nan 8.270 nan 0.000 0.434 9 L N 2.532 123.747 121.223 -0.013 0.000 2.332 9 L HA 0.658 5.000 4.340 0.003 0.000 0.269 9 L C -0.136 176.751 176.870 0.029 0.000 1.016 9 L CA -0.878 53.967 54.840 0.007 0.000 0.809 9 L CB 1.927 43.956 42.059 -0.050 0.000 1.280 9 L HN 0.636 nan 8.230 nan 0.000 0.447 10 E N -0.453 119.808 120.200 0.102 0.000 2.340 10 E HA 0.546 4.898 4.350 0.003 0.000 0.273 10 E C 0.003 176.714 176.600 0.185 0.000 0.891 10 E CA -0.213 56.261 56.400 0.124 0.000 0.757 10 E CB 2.146 31.957 29.700 0.185 0.000 1.231 10 E HN 0.802 nan 8.360 nan 0.000 0.439 11 G N 1.717 110.606 108.800 0.147 0.000 2.184 11 G HA2 -0.240 3.722 3.960 0.003 0.000 0.206 11 G HA3 -0.240 3.722 3.960 0.003 0.000 0.206 11 G C 0.166 175.232 174.900 0.277 0.000 0.995 11 G CA -0.446 44.770 45.100 0.193 0.000 0.651 11 G HN 0.382 nan 8.290 nan 0.000 0.511 12 M N 0.966 120.637 119.600 0.119 0.000 2.227 12 M HA 0.370 4.852 4.480 0.003 0.000 0.349 12 M C 1.436 177.742 176.300 0.011 0.000 1.443 12 M CA 0.151 55.449 55.300 -0.003 0.000 1.110 12 M CB 0.634 33.072 32.600 -0.270 0.000 1.773 12 M HN 0.050 nan 8.290 nan 0.000 0.463 13 R N 1.759 122.348 120.500 0.148 0.000 2.394 13 R HA 0.267 4.609 4.340 0.003 0.000 0.220 13 R C 0.144 176.627 176.300 0.305 0.000 0.887 13 R CA 0.359 56.566 56.100 0.178 0.000 1.034 13 R CB 0.436 30.816 30.300 0.133 0.000 1.179 13 R HN 0.910 nan 8.270 nan 0.000 0.561 14 C N -4.387 115.130 119.300 0.362 0.000 3.295 14 C HA 0.710 5.172 4.460 0.003 0.000 0.341 14 C C 1.678 176.807 174.990 0.231 0.000 1.418 14 C CA -0.550 58.619 59.018 0.251 0.000 1.240 14 C CB 1.173 28.979 27.740 0.111 0.000 1.562 14 C HN 0.178 nan 8.230 nan 0.000 0.457 15 A N 0.479 123.278 122.820 -0.035 0.000 1.978 15 A HA 0.169 4.491 4.320 0.003 0.000 0.220 15 A C 2.269 179.870 177.584 0.029 0.000 1.170 15 A CA 3.044 55.045 52.037 -0.060 0.000 0.636 15 A CB -1.172 17.741 19.000 -0.144 0.000 0.810 15 A HN 2.046 nan 8.150 nan 0.000 0.448 16 A N -1.150 121.697 122.820 0.045 0.000 1.969 16 A HA -0.132 4.190 4.320 0.003 0.000 0.218 16 A C 2.273 179.902 177.584 0.075 0.000 1.169 16 A CA 1.576 53.644 52.037 0.052 0.000 0.635 16 A CB -1.170 17.863 19.000 0.055 0.000 0.810 16 A HN 0.609 nan 8.150 nan 0.000 0.445 17 C N -1.031 118.335 119.300 0.110 0.000 2.432 17 C HA 0.049 4.511 4.460 0.003 0.000 0.277 17 C C 3.312 178.235 174.990 -0.112 0.000 1.249 17 C CA 0.752 59.804 59.018 0.058 0.000 1.725 17 C CB -1.341 26.454 27.740 0.092 0.000 2.028 17 C HN 0.713 nan 8.230 nan 0.000 0.477 18 A N 0.486 123.313 122.820 0.011 0.000 1.908 18 A HA -0.189 4.133 4.320 0.003 0.000 0.218 18 A C 2.262 179.828 177.584 -0.030 0.000 1.181 18 A CA 2.424 54.461 52.037 0.001 0.000 0.627 18 A CB -0.828 18.268 19.000 0.161 0.000 0.818 18 A HN 0.566 nan 8.150 nan 0.000 0.445 19 S N 0.112 115.810 115.700 -0.003 0.000 2.368 19 S HA -0.118 4.354 4.470 0.003 0.000 0.225 19 S C 2.287 176.885 174.600 -0.004 0.000 1.030 19 S CA 1.456 59.655 58.200 -0.003 0.000 0.999 19 S CB -0.307 62.898 63.200 0.008 0.000 0.844 19 S HN 0.665 nan 8.310 nan 0.000 0.459 20 S N 1.557 117.261 115.700 0.006 0.000 2.368 20 S HA 0.022 4.494 4.470 0.003 0.000 0.225 20 S C 1.793 176.397 174.600 0.006 0.000 1.030 20 S CA 0.976 59.201 58.200 0.041 0.000 0.999 20 S CB -0.364 62.922 63.200 0.143 0.000 0.844 20 S HN 0.408 nan 8.310 nan 0.000 0.459 21 I N 1.421 121.928 120.570 -0.106 0.000 2.252 21 I HA -0.167 4.005 4.170 0.003 0.000 0.245 21 I C 2.537 178.616 176.117 -0.063 0.000 1.102 21 I CA 1.182 62.402 61.300 -0.133 0.000 1.385 21 I CB -0.333 37.489 38.000 -0.296 0.000 1.064 21 I HN 0.297 nan 8.210 nan 0.000 0.414 22 E N 0.542 120.709 120.200 -0.053 0.000 2.085 22 E HA -0.224 4.128 4.350 0.003 0.000 0.194 22 E C 2.365 178.957 176.600 -0.013 0.000 0.994 22 E CA 1.074 57.457 56.400 -0.028 0.000 0.801 22 E CB -0.027 29.662 29.700 -0.019 0.000 0.743 22 E HN 0.384 nan 8.360 nan 0.000 0.453 23 R N 0.204 120.701 120.500 -0.005 0.000 2.081 23 R HA -0.087 4.255 4.340 0.003 0.000 0.235 23 R C 2.410 178.715 176.300 0.008 0.000 1.131 23 R CA 1.047 57.150 56.100 0.005 0.000 0.960 23 R CB -0.339 29.968 30.300 0.012 0.000 0.856 23 R HN 0.114 nan 8.270 nan 0.000 0.436 24 A N 1.410 124.238 122.820 0.013 0.000 1.908 24 A HA -0.166 4.156 4.320 0.003 0.000 0.218 24 A C 2.171 179.756 177.584 0.003 0.000 1.181 24 A CA 1.334 53.381 52.037 0.016 0.000 0.627 24 A CB -0.512 18.509 19.000 0.035 0.000 0.818 24 A HN 0.187 nan 8.150 nan 0.000 0.445 25 I N -0.388 120.178 120.570 -0.007 0.000 2.252 25 I HA -0.241 3.931 4.170 0.003 0.000 0.245 25 I C 2.852 178.964 176.117 -0.009 0.000 1.102 25 I CA 1.024 62.314 61.300 -0.016 0.000 1.385 25 I CB -0.272 37.713 38.000 -0.025 0.000 1.064 25 I HN 0.346 nan 8.210 nan 0.000 0.414 26 A N 0.777 123.595 122.820 -0.004 0.000 2.121 26 A HA -0.160 4.163 4.320 0.003 0.000 0.218 26 A C 2.354 179.941 177.584 0.006 0.000 1.154 26 A CA 1.830 53.868 52.037 0.002 0.000 0.679 26 A CB -0.717 18.285 19.000 0.003 0.000 0.795 26 A HN 0.414 nan 8.150 nan 0.000 0.458 27 K N -0.439 119.965 120.400 0.006 0.000 2.444 27 K HA 0.478 4.800 4.320 0.003 0.000 0.193 27 K C 0.347 176.952 176.600 0.009 0.000 1.024 27 K CA 0.670 56.962 56.287 0.009 0.000 1.077 27 K CB -0.698 31.807 32.500 0.009 0.000 0.833 27 K HN 0.246 nan 8.250 nan 0.000 0.517 28 V N 3.768 123.685 119.914 0.005 0.000 2.408 28 V HA 0.209 4.331 4.120 0.003 0.000 0.267 28 V C -2.359 173.746 176.094 0.018 0.000 1.047 28 V CA -2.150 60.152 62.300 0.004 0.000 0.937 28 V CB 1.094 32.909 31.823 -0.014 0.000 0.999 28 V HN 0.341 nan 8.190 nan 0.000 0.472 29 P HA 0.299 nan 4.420 nan 0.000 0.271 29 P C 0.807 178.146 177.300 0.065 0.000 1.226 29 P CA 0.802 63.928 63.100 0.043 0.000 0.765 29 P CB 1.139 32.863 31.700 0.040 0.000 0.835 30 G N 1.771 110.623 108.800 0.087 0.000 2.480 30 G HA2 -0.163 3.799 3.960 0.003 0.000 0.193 30 G HA3 -0.163 3.799 3.960 0.003 0.000 0.193 30 G C -0.135 174.803 174.900 0.063 0.000 1.004 30 G CA -0.311 44.868 45.100 0.132 0.000 0.696 30 G HN 0.504 nan 8.290 nan 0.000 0.478 31 V N 1.681 121.618 119.914 0.037 0.000 2.637 31 V HA 0.542 4.664 4.120 0.003 0.000 0.296 31 V C 1.466 177.529 176.094 -0.052 0.000 1.046 31 V CA 1.781 64.084 62.300 0.004 0.000 1.066 31 V CB 1.073 32.901 31.823 0.008 0.000 0.968 31 V HN 0.853 nan 8.190 nan 0.000 0.483 32 Q N 2.589 122.326 119.800 -0.105 0.000 2.391 32 Q HA 0.441 4.783 4.340 0.003 0.000 0.243 32 Q C 0.918 176.891 176.000 -0.044 0.000 0.874 32 Q CA 0.852 56.588 55.803 -0.112 0.000 0.950 32 Q CB 0.990 29.579 28.738 -0.249 0.000 1.103 32 Q HN 0.718 nan 8.270 nan 0.000 0.544 33 S N -1.916 113.767 115.700 -0.028 0.000 2.556 33 S HA 0.560 5.032 4.470 0.003 0.000 0.280 33 S C -2.120 172.480 174.600 0.000 0.000 1.141 33 S CA -0.015 58.178 58.200 -0.010 0.000 0.883 33 S CB 1.402 64.595 63.200 -0.012 0.000 1.103 33 S HN 0.943 nan 8.310 nan 0.000 0.453 34 C N 4.113 123.413 119.300 -0.000 0.000 2.701 34 C HA 0.777 5.239 4.460 0.003 0.000 0.336 34 C C -1.165 173.824 174.990 -0.001 0.000 1.123 34 C CA -0.065 58.953 59.018 -0.001 0.000 1.326 34 C CB 1.167 28.903 27.740 -0.007 0.000 1.833 34 C HN 0.971 nan 8.230 nan 0.000 0.473 35 Q N 3.592 123.392 119.800 0.000 0.000 2.356 35 Q HA 0.779 5.121 4.340 0.003 0.000 0.270 35 Q C -1.632 174.368 176.000 -0.000 0.000 1.058 35 Q CA -0.518 55.287 55.803 0.002 0.000 0.802 35 Q CB 2.303 31.044 28.738 0.005 0.000 1.303 35 Q HN 0.695 nan 8.270 nan 0.000 0.444 36 V N 3.477 123.395 119.914 0.006 0.000 2.495 36 V HA 0.353 4.475 4.120 0.003 0.000 0.298 36 V C -0.355 175.757 176.094 0.031 0.000 1.031 36 V CA -0.949 61.355 62.300 0.006 0.000 0.871 36 V CB 1.789 33.615 31.823 0.004 0.000 0.988 36 V HN 0.699 nan 8.190 nan 0.000 0.432 37 N N 2.938 121.649 118.700 0.018 0.000 2.439 37 N HA 0.186 4.928 4.740 0.003 0.000 0.249 37 N C 0.407 175.939 175.510 0.037 0.000 1.003 37 N CA -0.350 52.722 53.050 0.037 0.000 0.942 37 N CB 0.988 39.481 38.487 0.012 0.000 1.115 37 N HN 0.654 nan 8.380 nan 0.000 0.505 38 F N 4.527 124.462 119.950 -0.026 0.000 2.113 38 F HA -0.013 4.515 4.527 0.001 0.000 0.297 38 F C 1.984 177.772 175.800 -0.019 0.000 1.103 38 F CA 1.737 59.720 58.000 -0.029 0.000 1.248 38 F CB -0.043 38.942 39.000 -0.025 0.000 0.999 38 F HN 0.599 nan 8.300 nan 0.000 0.475 39 A N 0.462 123.337 122.820 0.092 0.000 1.898 39 A HA -0.082 4.240 4.320 0.003 0.000 0.216 39 A C 2.119 179.638 177.584 -0.108 0.000 1.181 39 A CA 1.649 53.704 52.037 0.031 0.000 0.620 39 A CB -1.095 17.979 19.000 0.123 0.000 0.819 39 A HN 0.475 nan 8.150 nan 0.000 0.442 40 L N -0.671 120.505 121.223 -0.079 0.000 2.591 40 L HA 0.058 4.400 4.340 0.003 0.000 0.228 40 L C -0.081 176.723 176.870 -0.111 0.000 1.133 40 L CA 0.146 54.941 54.840 -0.075 0.000 0.880 40 L CB -0.538 41.501 42.059 -0.034 0.000 1.033 40 L HN 0.446 nan 8.230 nan 0.000 0.450 41 E N 1.110 121.197 120.200 -0.188 0.000 2.269 41 E HA -0.245 4.107 4.350 0.003 0.000 0.223 41 E C -0.133 176.404 176.600 -0.105 0.000 1.244 41 E CA 0.417 56.704 56.400 -0.188 0.000 0.713 41 E CB -1.271 28.330 29.700 -0.166 0.000 1.178 41 E HN 0.618 nan 8.360 nan 0.000 0.370 42 Q N -0.555 119.197 119.800 -0.078 0.000 2.345 42 Q HA 0.725 5.067 4.340 0.003 0.000 0.268 42 Q C -0.626 175.350 176.000 -0.041 0.000 1.054 42 Q CA -0.459 55.316 55.803 -0.047 0.000 0.835 42 Q CB 2.322 31.042 28.738 -0.029 0.000 1.339 42 Q HN 0.281 nan 8.270 nan 0.000 0.447 43 A N 1.586 124.386 122.820 -0.033 0.000 2.365 43 A HA 0.732 5.054 4.320 0.003 0.000 0.318 43 A C -0.950 176.628 177.584 -0.011 0.000 1.091 43 A CA -0.564 51.458 52.037 -0.025 0.000 0.763 43 A CB 1.325 20.304 19.000 -0.036 0.000 1.248 43 A HN 0.451 nan 8.150 nan 0.000 0.442 44 V N 2.182 122.095 119.914 -0.002 0.000 2.417 44 V HA 0.548 4.670 4.120 0.003 0.000 0.291 44 V C -0.554 175.551 176.094 0.018 0.000 1.024 44 V CA -0.451 61.856 62.300 0.012 0.000 0.861 44 V CB 1.400 33.231 31.823 0.013 0.000 0.985 44 V HN 0.645 nan 8.190 nan 0.000 0.436 45 V N 3.843 123.780 119.914 0.038 0.000 2.525 45 V HA 0.530 4.652 4.120 0.003 0.000 0.299 45 V C 0.074 176.253 176.094 0.142 0.000 1.034 45 V CA -0.463 61.871 62.300 0.056 0.000 0.863 45 V CB 2.167 34.004 31.823 0.023 0.000 0.999 45 V HN 0.957 nan 8.190 nan 0.000 0.423 46 S N 5.683 121.442 115.700 0.098 0.000 2.508 46 S HA 0.855 5.327 4.470 0.003 0.000 0.284 46 S C -0.864 173.774 174.600 0.063 0.000 1.192 46 S CA -0.405 57.836 58.200 0.069 0.000 1.070 46 S CB 1.070 64.252 63.200 -0.030 0.000 1.004 46 S HN 0.929 nan 8.310 nan 0.000 0.493 47 Y N -0.305 119.894 120.300 -0.169 0.000 2.689 47 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 47 Y C -0.606 175.157 175.900 -0.228 0.000 1.190 47 Y CA -1.429 56.535 58.100 -0.227 0.000 1.063 47 Y CB 0.693 39.097 38.460 -0.094 0.000 1.294 47 Y HN 0.644 nan 8.280 nan 0.000 0.466 53 P HA -0.006 nan 4.420 nan 0.000 0.216 53 P C 1.719 178.929 177.300 -0.151 0.000 1.150 53 P CA 2.447 65.382 63.100 -0.277 0.000 0.843 53 P CB -0.358 31.257 31.700 -0.142 0.000 0.787 54 Q N -0.134 119.615 119.800 -0.086 0.000 2.124 54 Q HA -0.125 4.217 4.340 0.003 0.000 0.202 54 Q C 2.392 178.360 176.000 -0.053 0.000 0.977 54 Q CA 2.411 58.184 55.803 -0.051 0.000 0.850 54 Q CB -2.116 26.606 28.738 -0.026 0.000 0.901 54 Q HN 0.317 nan 8.270 nan 0.000 0.429 55 I N -0.005 120.526 120.570 -0.065 0.000 2.163 55 I HA -0.122 4.050 4.170 0.003 0.000 0.243 55 I C 2.550 178.626 176.117 -0.069 0.000 1.085 55 I CA 2.057 63.324 61.300 -0.056 0.000 1.347 55 I CB -1.017 36.950 38.000 -0.055 0.000 1.044 55 I HN 0.477 nan 8.210 nan 0.000 0.408 56 L N 1.014 122.166 121.223 -0.117 0.000 2.005 56 L HA -0.162 4.180 4.340 0.003 0.000 0.207 56 L C 3.232 180.063 176.870 -0.066 0.000 1.072 56 L CA 2.839 57.612 54.840 -0.112 0.000 0.744 56 L CB -1.791 40.157 42.059 -0.185 0.000 0.895 56 L HN 0.715 nan 8.230 nan 0.000 0.433 57 T N -3.096 111.422 114.554 -0.061 0.000 2.746 57 T HA -0.249 4.103 4.350 0.003 0.000 0.267 57 T C 1.657 176.353 174.700 -0.006 0.000 1.039 57 T CA 1.534 63.619 62.100 -0.025 0.000 1.142 57 T CB -0.599 68.258 68.868 -0.018 0.000 0.866 57 T HN 0.319 nan 8.240 nan 0.000 0.444 58 D N 1.886 122.278 120.400 -0.014 0.000 2.123 58 D HA -0.049 4.593 4.640 0.003 0.000 0.196 58 D C 2.345 178.644 176.300 -0.002 0.000 0.992 58 D CA 1.350 55.347 54.000 -0.005 0.000 0.833 58 D CB -0.544 40.251 40.800 -0.009 0.000 0.954 58 D HN 0.524 nan 8.370 nan 0.000 0.455 59 A N -0.175 122.641 122.820 -0.007 0.000 1.877 59 A HA -0.111 4.211 4.320 0.003 0.000 0.216 59 A C 2.482 180.079 177.584 0.020 0.000 1.186 59 A CA 1.564 53.602 52.037 0.002 0.000 0.620 59 A CB -0.870 18.125 19.000 -0.007 0.000 0.822 59 A HN 0.234 nan 8.150 nan 0.000 0.443 60 V N 0.506 120.434 119.914 0.024 0.000 2.343 60 V HA -0.260 3.862 4.120 0.003 0.000 0.247 60 V C 2.437 178.580 176.094 0.081 0.000 1.051 60 V CA 2.197 64.537 62.300 0.066 0.000 1.036 60 V CB -0.866 30.984 31.823 0.045 0.000 0.654 60 V HN 0.617 nan 8.190 nan 0.000 0.451 61 E N 0.390 120.611 120.200 0.035 0.000 2.110 61 E HA -0.245 4.107 4.350 0.003 0.000 0.193 61 E C 2.556 179.137 176.600 -0.031 0.000 0.988 61 E CA 1.639 58.037 56.400 -0.003 0.000 0.804 61 E CB -0.309 29.400 29.700 0.014 0.000 0.745 61 E HN 0.670 nan 8.360 nan 0.000 0.458 62 R N 1.139 121.633 120.500 -0.009 0.000 2.152 62 R HA 0.069 4.411 4.340 0.003 0.000 0.232 62 R C 2.171 178.459 176.300 -0.020 0.000 1.117 62 R CA 1.492 57.582 56.100 -0.017 0.000 0.981 62 R CB -1.158 29.140 30.300 -0.004 0.000 0.870 62 R HN 0.242 nan 8.270 nan 0.000 0.451 63 A N -1.287 121.544 122.820 0.017 0.000 2.206 63 A HA 0.435 4.757 4.320 0.003 0.000 0.211 63 A C 1.955 179.482 177.584 -0.095 0.000 1.158 63 A CA 1.175 53.244 52.037 0.052 0.000 0.761 63 A CB -0.251 18.859 19.000 0.184 0.000 0.801 63 A HN 1.703 nan 8.150 nan 0.000 0.473 64 G N -2.685 105.983 108.800 -0.219 0.000 2.138 64 G HA2 -0.187 3.775 3.960 0.003 0.000 0.193 64 G HA3 -0.187 3.775 3.960 0.003 0.000 0.193 64 G C -0.291 174.133 174.900 -0.793 0.000 0.998 64 G CA 0.031 44.844 45.100 -0.478 0.000 0.668 64 G HN 0.422 nan 8.290 nan 0.000 0.516 65 Y N 0.684 120.881 120.300 -0.173 0.000 2.485 65 Y HA 0.667 5.221 4.550 0.006 0.000 0.345 65 Y C 0.758 176.529 175.900 -0.215 0.000 0.998 65 Y CA -1.217 56.767 58.100 -0.193 0.000 1.059 65 Y CB 1.161 39.566 38.460 -0.091 0.000 1.234 65 Y HN 0.176 nan 8.280 nan 0.000 0.461 66 H N 1.302 120.436 119.070 0.106 0.000 2.629 66 H HA 0.694 5.252 4.556 0.002 0.000 0.357 66 H C -0.592 174.767 175.328 0.052 0.000 1.121 66 H CA -0.190 55.889 56.048 0.051 0.000 1.406 66 H CB 1.311 31.087 29.762 0.023 0.000 1.456 66 H HN 0.771 nan 8.280 nan 0.000 0.579 67 A N 3.096 126.005 122.820 0.149 0.000 2.486 67 A HA 0.578 4.900 4.320 0.003 0.000 0.300 67 A C -0.517 177.094 177.584 0.044 0.000 1.048 67 A CA -0.747 51.334 52.037 0.073 0.000 0.696 67 A CB 2.138 21.163 19.000 0.042 0.000 1.278 67 A HN 0.714 nan 8.150 nan 0.000 0.405 68 R N 1.810 122.323 120.500 0.021 0.000 2.673 68 R HA 0.603 4.945 4.340 0.003 0.000 0.281 68 R C -1.475 174.823 176.300 -0.003 0.000 0.991 68 R CA -0.531 55.573 56.100 0.006 0.000 0.896 68 R CB 1.990 32.291 30.300 0.002 0.000 1.201 68 R HN 0.557 nan 8.270 nan 0.000 0.457 69 V N 5.504 125.413 119.914 -0.007 0.000 2.572 69 V HA 0.133 4.255 4.120 0.003 0.000 0.291 69 V C 0.515 176.608 176.094 -0.001 0.000 1.039 69 V CA 0.023 62.319 62.300 -0.007 0.000 1.055 69 V CB 0.862 32.680 31.823 -0.008 0.000 0.969 69 V HN 0.589 nan 8.190 nan 0.000 0.482 70 L N 6.357 127.581 121.223 0.002 0.000 2.312 70 L HA 0.508 4.850 4.340 0.003 0.000 0.281 70 L C 0.381 177.257 176.870 0.010 0.000 1.070 70 L CA -0.437 54.406 54.840 0.004 0.000 0.805 70 L CB 0.977 43.038 42.059 0.003 0.000 1.174 70 L HN 0.588 nan 8.230 nan 0.000 0.434 71 K N 0.000 120.405 120.400 0.009 0.000 2.780 71 K HA 0.000 4.322 4.320 0.003 0.000 0.191 71 K CA 0.000 56.294 56.287 0.012 0.000 0.838 71 K CB 0.000 32.506 32.500 0.010 0.000 1.064 71 K HN 0.000 nan 8.250 nan 0.000 0.543