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 2vhn_1_X DATA FIRST_RESID 1 DATA SEQUENCE MKAKELREKS VEELNTELLN LLREQFNLRM QAASGQLQQS HLLKQVRRDV DATA SEQUENCE ARVKTLLNEK AGA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 K N -0.755 119.648 120.400 0.006 0.000 2.937 2 K HA 0.573 4.893 4.320 -0.000 0.000 0.194 2 K C 0.788 177.391 176.600 0.006 0.000 1.589 2 K CA 0.748 57.038 56.287 0.006 0.000 1.303 2 K CB 1.556 34.059 32.500 0.005 0.000 1.864 2 K HN 0.325 nan 8.250 nan 0.000 0.608 3 A N 0.070 122.893 122.820 0.005 0.000 1.691 3 A HA 0.185 4.505 4.320 -0.000 0.000 0.137 3 A C 0.980 178.567 177.584 0.004 0.000 1.444 3 A CA 0.093 52.132 52.037 0.004 0.000 1.955 3 A CB -0.251 18.751 19.000 0.004 0.000 1.909 3 A HN -0.029 nan 8.150 nan 0.000 1.201 4 K N 0.866 121.268 120.400 0.003 0.000 2.228 4 K HA 0.103 4.423 4.320 -0.000 0.000 0.202 4 K C 1.709 178.310 176.600 0.003 0.000 1.051 4 K CA 1.334 57.622 56.287 0.003 0.000 0.960 4 K CB 0.006 32.507 32.500 0.002 0.000 0.743 4 K HN 0.481 nan 8.250 nan 0.000 0.458 5 E N 0.739 120.941 120.200 0.003 0.000 2.049 5 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 5 E C 1.903 178.505 176.600 0.003 0.000 1.007 5 E CA 1.679 58.081 56.400 0.003 0.000 0.809 5 E CB -0.438 29.264 29.700 0.003 0.000 0.749 5 E HN 0.395 nan 8.360 nan 0.000 0.450 6 L N 0.021 121.247 121.223 0.004 0.000 2.357 6 L HA -0.139 4.201 4.340 -0.000 0.000 0.220 6 L C 1.106 177.978 176.870 0.004 0.000 1.123 6 L CA 1.138 55.980 54.840 0.004 0.000 0.782 6 L CB -0.864 41.198 42.059 0.005 0.000 0.910 6 L HN -0.166 nan 8.230 nan 0.000 0.442 7 R N 1.564 122.066 120.500 0.003 0.000 2.351 7 R HA 0.160 4.500 4.340 -0.000 0.000 0.321 7 R C 0.047 176.349 176.300 0.003 0.000 1.182 7 R CA 0.199 56.301 56.100 0.003 0.000 1.011 7 R CB 0.197 30.498 30.300 0.003 0.000 1.048 7 R HN 0.539 nan 8.270 nan 0.000 0.490 8 E N 1.131 121.332 120.200 0.003 0.000 3.301 8 E HA 0.033 4.383 4.350 -0.000 0.000 0.279 8 E C -0.657 175.944 176.600 0.002 0.000 1.174 8 E CA -0.490 55.911 56.400 0.002 0.000 1.918 8 E CB 0.054 29.755 29.700 0.002 0.000 2.084 8 E HN 0.180 nan 8.360 nan 0.000 0.951 9 K N 0.905 121.306 120.400 0.002 0.000 2.182 9 K HA 0.552 4.872 4.320 -0.000 0.000 0.262 9 K C -0.781 175.820 176.600 0.003 0.000 0.957 9 K CA -0.541 55.747 56.287 0.002 0.000 0.842 9 K CB 1.877 34.379 32.500 0.002 0.000 1.099 9 K HN 0.152 nan 8.250 nan 0.000 0.438 10 S N 3.848 119.550 115.700 0.002 0.000 3.036 10 S HA 0.226 4.696 4.470 -0.000 0.000 0.301 10 S C -0.953 173.649 174.600 0.003 0.000 1.205 10 S CA -0.574 57.628 58.200 0.003 0.000 0.999 10 S CB -0.252 62.950 63.200 0.002 0.000 1.337 10 S HN 0.422 nan 8.310 nan 0.000 0.515 11 V N 4.188 124.104 119.914 0.003 0.000 2.962 11 V HA 0.482 4.602 4.120 -0.000 0.000 0.313 11 V C 0.789 176.885 176.094 0.004 0.000 1.099 11 V CA -0.683 61.619 62.300 0.003 0.000 0.971 11 V CB 2.106 33.931 31.823 0.003 0.000 1.028 11 V HN 0.817 nan 8.190 nan 0.000 0.430 12 E N 2.071 122.273 120.200 0.004 0.000 2.385 12 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 12 E C 1.263 177.866 176.600 0.005 0.000 1.013 12 E CA 0.641 57.044 56.400 0.005 0.000 0.866 12 E CB 0.485 30.188 29.700 0.005 0.000 0.832 12 E HN 0.771 nan 8.360 nan 0.000 0.500 13 E N 0.739 120.941 120.200 0.004 0.000 2.510 13 E HA -0.091 4.259 4.350 -0.000 0.000 0.202 13 E C 1.901 178.503 176.600 0.004 0.000 1.072 13 E CA 0.205 56.607 56.400 0.003 0.000 0.883 13 E CB -0.343 29.358 29.700 0.002 0.000 0.818 13 E HN 0.343 nan 8.360 nan 0.000 0.548 14 L N 0.021 121.247 121.223 0.005 0.000 2.042 14 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 14 L C 1.376 178.251 176.870 0.008 0.000 1.076 14 L CA 0.954 55.798 54.840 0.006 0.000 0.749 14 L CB -0.301 41.761 42.059 0.006 0.000 0.893 14 L HN 0.134 nan 8.230 nan 0.000 0.432 15 N N -0.443 118.262 118.700 0.008 0.000 2.990 15 N HA 0.047 4.787 4.740 -0.000 0.000 0.288 15 N C 0.148 175.664 175.510 0.011 0.000 1.624 15 N CA 0.136 53.192 53.050 0.011 0.000 0.961 15 N CB 0.815 39.309 38.487 0.013 0.000 1.259 15 N HN -0.143 nan 8.380 nan 0.000 0.489 16 T N 0.177 114.736 114.554 0.009 0.000 3.223 16 T HA 0.058 4.408 4.350 -0.000 0.000 0.259 16 T C 0.677 175.382 174.700 0.008 0.000 1.015 16 T CA -0.181 61.922 62.100 0.006 0.000 0.908 16 T CB 0.009 68.877 68.868 0.001 0.000 1.054 16 T HN 0.365 nan 8.240 nan 0.000 0.567 17 E N 1.387 121.596 120.200 0.015 0.000 2.357 17 E HA 0.013 4.363 4.350 -0.000 0.000 0.194 17 E C 0.661 177.280 176.600 0.031 0.000 1.177 17 E CA 0.149 56.561 56.400 0.020 0.000 0.998 17 E CB -0.033 29.682 29.700 0.024 0.000 1.106 17 E HN 0.466 nan 8.360 nan 0.000 0.470 18 L N -1.158 120.081 121.223 0.026 0.000 2.746 18 L HA 0.229 4.569 4.340 -0.000 0.000 0.230 18 L C 0.620 177.491 176.870 0.002 0.000 1.034 18 L CA -0.048 54.818 54.840 0.044 0.000 0.922 18 L CB -0.839 41.255 42.059 0.058 0.000 1.496 18 L HN 0.103 nan 8.230 nan 0.000 0.498 19 L N 2.603 123.817 121.223 -0.015 0.000 2.270 19 L HA 0.420 4.760 4.340 -0.000 0.000 0.286 19 L C 0.280 177.117 176.870 -0.054 0.000 1.059 19 L CA 0.542 55.355 54.840 -0.045 0.000 0.839 19 L CB -0.507 41.535 42.059 -0.027 0.000 1.221 19 L HN 0.366 nan 8.230 nan 0.000 0.431 20 N N 3.813 122.459 118.700 -0.089 0.000 2.815 20 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 20 N C 0.255 175.735 175.510 -0.050 0.000 1.114 20 N CA 0.871 53.876 53.050 -0.075 0.000 0.717 20 N CB -1.010 37.446 38.487 -0.052 0.000 1.074 20 N HN 0.613 nan 8.380 nan 0.000 0.555 21 L N -1.417 119.779 121.223 -0.046 0.000 4.379 21 L HA 0.237 4.577 4.340 -0.000 0.000 0.437 21 L C 1.251 178.130 176.870 0.014 0.000 0.984 21 L CA 0.008 54.841 54.840 -0.012 0.000 1.693 21 L CB 0.299 42.359 42.059 0.001 0.000 1.966 21 L HN 0.046 nan 8.230 nan 0.000 0.629 22 L N -0.609 120.621 121.223 0.013 0.000 2.467 22 L HA 0.122 4.462 4.340 -0.000 0.000 0.213 22 L C 2.364 179.223 176.870 -0.019 0.000 1.053 22 L CA 0.364 55.275 54.840 0.117 0.000 0.847 22 L CB 0.018 42.213 42.059 0.228 0.000 1.075 22 L HN 0.214 nan 8.230 nan 0.000 0.479 23 R N 1.861 122.137 120.500 -0.373 0.000 2.196 23 R HA -0.286 4.054 4.340 -0.000 0.000 0.244 23 R C 1.624 177.660 176.300 -0.440 0.000 1.121 23 R CA 2.444 58.095 56.100 -0.748 0.000 0.930 23 R CB -0.556 29.504 30.300 -0.401 0.000 0.890 23 R HN 0.321 nan 8.270 nan 0.000 0.435 24 E N 0.219 120.320 120.200 -0.165 0.000 2.501 24 E HA -0.205 4.145 4.350 -0.000 0.000 0.203 24 E C 1.376 177.999 176.600 0.039 0.000 1.072 24 E CA 1.107 57.475 56.400 -0.053 0.000 0.885 24 E CB -0.075 29.609 29.700 -0.026 0.000 0.813 24 E HN 0.706 nan 8.360 nan 0.000 0.556 25 Q N -0.568 119.321 119.800 0.148 0.000 2.246 25 Q HA 0.027 4.367 4.340 -0.000 0.000 0.222 25 Q C 0.847 177.063 176.000 0.359 0.000 0.851 25 Q CA -0.045 55.893 55.803 0.224 0.000 0.945 25 Q CB 0.199 29.060 28.738 0.205 0.000 1.122 25 Q HN 0.207 nan 8.270 nan 0.000 0.508 26 F N 1.569 121.514 119.950 -0.009 0.000 2.748 26 F HA 0.096 4.623 4.527 -0.000 0.000 0.299 26 F C 1.752 177.547 175.800 -0.009 0.000 1.154 26 F CA -0.116 57.879 58.000 -0.009 0.000 1.446 26 F CB -0.906 38.090 39.000 -0.006 0.000 1.112 26 F HN 0.163 nan 8.300 nan 0.000 0.584 27 N N 1.121 119.930 118.700 0.183 0.000 2.014 27 N HA -0.162 4.578 4.740 -0.000 0.000 0.194 27 N C 1.247 176.797 175.510 0.068 0.000 1.083 27 N CA 1.184 54.288 53.050 0.090 0.000 0.870 27 N CB -0.590 37.929 38.487 0.054 0.000 1.061 27 N HN 0.066 nan 8.380 nan 0.000 0.427 28 L N 1.194 122.447 121.223 0.049 0.000 2.885 28 L HA 0.032 4.372 4.340 -0.000 0.000 0.258 28 L C 0.229 177.110 176.870 0.019 0.000 1.146 28 L CA 0.720 55.574 54.840 0.025 0.000 0.922 28 L CB -0.658 41.405 42.059 0.007 0.000 1.138 28 L HN 0.120 nan 8.230 nan 0.000 0.431 29 R N 1.815 122.339 120.500 0.040 0.000 2.593 29 R HA 0.356 4.696 4.340 -0.000 0.000 0.282 29 R C -0.154 176.156 176.300 0.017 0.000 1.300 29 R CA -0.041 56.063 56.100 0.007 0.000 1.221 29 R CB 0.062 30.349 30.300 -0.022 0.000 1.157 29 R HN 0.286 nan 8.270 nan 0.000 0.555 30 M N -1.326 118.276 119.600 0.004 0.000 5.816 30 M HA 0.018 4.498 4.480 -0.000 0.000 0.681 30 M C -0.833 175.466 176.300 -0.001 0.000 2.425 30 M CA -0.160 55.143 55.300 0.005 0.000 0.216 30 M CB -0.243 32.367 32.600 0.016 0.000 3.068 30 M HN 0.064 nan 8.290 nan 0.000 0.729 31 Q N 2.019 121.814 119.800 -0.008 0.000 2.441 31 Q HA 0.610 4.950 4.340 -0.000 0.000 0.598 31 Q C 1.263 177.258 176.000 -0.008 0.000 1.053 31 Q CA 0.816 56.612 55.803 -0.011 0.000 0.613 31 Q CB -0.256 28.471 28.738 -0.018 0.000 4.283 31 Q HN 1.453 nan 8.270 nan 0.000 0.280 32 A N -0.386 122.428 122.820 -0.010 0.000 2.899 32 A HA -0.085 4.235 4.320 -0.000 0.000 0.257 32 A C 0.834 178.415 177.584 -0.006 0.000 1.335 32 A CA 1.444 53.477 52.037 -0.008 0.000 0.924 32 A CB -2.243 16.753 19.000 -0.006 0.000 1.105 32 A HN 1.674 nan 8.150 nan 0.000 0.765 33 A N -2.825 119.990 122.820 -0.007 0.000 3.115 33 A HA 0.151 4.471 4.320 -0.000 0.000 0.263 33 A C 0.417 177.999 177.584 -0.003 0.000 1.391 33 A CA 1.282 53.315 52.037 -0.006 0.000 0.778 33 A CB -2.101 16.896 19.000 -0.004 0.000 1.034 33 A HN 1.993 nan 8.150 nan 0.000 0.551 34 S N -0.619 115.080 115.700 -0.002 0.000 2.389 34 S HA 0.617 5.087 4.470 -0.000 0.000 0.201 34 S C 0.631 175.233 174.600 0.002 0.000 1.422 34 S CA 0.293 58.493 58.200 0.001 0.000 1.216 34 S CB 1.039 64.239 63.200 0.001 0.000 1.130 34 S HN 1.996 nan 8.310 nan 0.000 0.465 35 G N 1.879 110.680 108.800 0.003 0.000 4.882 35 G HA2 0.133 4.093 3.960 -0.000 0.000 0.210 35 G HA3 0.133 4.093 3.960 -0.000 0.000 0.210 35 G C -0.560 174.344 174.900 0.007 0.000 0.811 35 G CA -0.479 44.624 45.100 0.005 0.000 0.832 35 G HN 0.425 nan 8.290 nan 0.000 0.467 36 Q N 0.170 119.974 119.800 0.008 0.000 2.256 36 Q HA 0.748 5.088 4.340 -0.000 0.000 0.257 36 Q C 0.806 176.813 176.000 0.012 0.000 0.936 36 Q CA -0.398 55.412 55.803 0.011 0.000 0.903 36 Q CB 2.637 31.381 28.738 0.011 0.000 1.263 36 Q HN 0.225 nan 8.270 nan 0.000 0.440 37 L N 1.422 122.653 121.223 0.014 0.000 2.588 37 L HA 0.183 4.523 4.340 -0.000 0.000 0.194 37 L C 0.725 177.604 176.870 0.013 0.000 1.070 37 L CA 0.762 55.609 54.840 0.012 0.000 0.852 37 L CB 0.525 42.591 42.059 0.012 0.000 1.199 37 L HN 0.706 nan 8.230 nan 0.000 0.486 38 Q N -2.122 117.688 119.800 0.017 0.000 2.439 38 Q HA 0.142 4.482 4.340 -0.000 0.000 0.193 38 Q C -0.066 175.948 176.000 0.024 0.000 0.724 38 Q CA -0.154 55.660 55.803 0.017 0.000 0.919 38 Q CB 0.880 29.626 28.738 0.014 0.000 1.289 38 Q HN 0.185 nan 8.270 nan 0.000 0.440 39 Q N 0.657 120.476 119.800 0.031 0.000 2.324 39 Q HA 0.255 4.595 4.340 -0.000 0.000 0.373 39 Q C -0.239 175.802 176.000 0.067 0.000 0.909 39 Q CA 0.042 55.873 55.803 0.046 0.000 1.135 39 Q CB 1.340 30.101 28.738 0.038 0.000 1.313 39 Q HN 0.017 nan 8.270 nan 0.000 0.417 40 S N 0.375 116.107 115.700 0.054 0.000 3.227 40 S HA -0.061 4.409 4.470 -0.000 0.000 0.249 40 S C 1.370 176.004 174.600 0.057 0.000 1.322 40 S CA -0.048 58.180 58.200 0.046 0.000 1.253 40 S CB -0.468 62.745 63.200 0.021 0.000 1.076 40 S HN 0.527 nan 8.310 nan 0.000 0.471 41 H N 2.759 121.834 119.070 0.008 0.000 2.337 41 H HA -0.171 4.385 4.556 0.000 0.000 0.288 41 H C 0.774 176.108 175.328 0.010 0.000 1.117 41 H CA 2.103 58.156 56.048 0.008 0.000 1.205 41 H CB -0.374 29.392 29.762 0.008 0.000 1.353 41 H HN 0.422 nan 8.280 nan 0.000 0.480 42 L N 0.511 121.604 121.223 -0.216 0.000 3.852 42 L HA -0.229 4.111 4.340 -0.000 0.000 0.543 42 L C -0.594 176.035 176.870 -0.402 0.000 1.068 42 L CA 0.988 55.688 54.840 -0.233 0.000 0.810 42 L CB -1.528 40.474 42.059 -0.094 0.000 1.103 42 L HN 0.434 nan 8.230 nan 0.000 0.743 43 L N 2.153 123.003 121.223 -0.622 0.000 2.370 43 L HA 0.267 4.607 4.340 -0.000 0.000 0.266 43 L C 1.207 177.983 176.870 -0.156 0.000 1.002 43 L CA -0.642 53.935 54.840 -0.438 0.000 0.818 43 L CB 2.199 43.889 42.059 -0.615 0.000 1.325 43 L HN 0.437 nan 8.230 nan 0.000 0.418 44 K N 1.747 122.100 120.400 -0.079 0.000 2.633 44 K HA -0.146 4.174 4.320 -0.000 0.000 0.193 44 K C 1.378 177.983 176.600 0.008 0.000 1.033 44 K CA 0.919 57.190 56.287 -0.025 0.000 0.980 44 K CB 0.112 32.598 32.500 -0.023 0.000 0.800 44 K HN 0.649 nan 8.250 nan 0.000 0.493 45 Q N 0.821 120.639 119.800 0.031 0.000 2.207 45 Q HA -0.275 4.065 4.340 -0.000 0.000 0.215 45 Q C 1.550 177.579 176.000 0.048 0.000 1.006 45 Q CA 2.831 58.674 55.803 0.066 0.000 0.903 45 Q CB -0.390 28.429 28.738 0.136 0.000 0.947 45 Q HN 0.359 nan 8.270 nan 0.000 0.414 46 V N 1.399 121.339 119.914 0.043 0.000 2.222 46 V HA -0.401 3.719 4.120 -0.000 0.000 0.252 46 V C 2.510 178.625 176.094 0.034 0.000 1.060 46 V CA 2.531 64.856 62.300 0.041 0.000 1.027 46 V CB -1.186 30.664 31.823 0.046 0.000 0.644 46 V HN 0.418 nan 8.190 nan 0.000 0.448 47 R N 0.375 120.890 120.500 0.026 0.000 2.148 47 R HA -0.170 4.170 4.340 -0.000 0.000 0.230 47 R C 1.777 178.089 176.300 0.019 0.000 1.120 47 R CA 1.185 57.297 56.100 0.020 0.000 0.902 47 R CB -0.800 29.505 30.300 0.008 0.000 0.839 47 R HN 0.410 nan 8.270 nan 0.000 0.431 48 R N 2.048 122.558 120.500 0.017 0.000 2.637 48 R HA -0.113 4.227 4.340 -0.000 0.000 0.331 48 R C 0.326 176.638 176.300 0.019 0.000 1.166 48 R CA 0.835 56.945 56.100 0.016 0.000 0.993 48 R CB -0.165 30.145 30.300 0.016 0.000 1.012 48 R HN 0.471 nan 8.270 nan 0.000 0.461 49 D N 1.402 121.813 120.400 0.017 0.000 1.502 49 D HA -0.174 4.466 4.640 -0.000 0.000 0.842 49 D C 0.937 177.247 176.300 0.016 0.000 0.381 49 D CA 0.724 54.735 54.000 0.018 0.000 1.367 49 D CB -0.504 40.309 40.800 0.022 0.000 0.980 49 D HN 0.243 nan 8.370 nan 0.000 0.382 50 V N 0.641 120.565 119.914 0.017 0.000 3.383 50 V HA 0.517 4.637 4.120 -0.000 0.000 0.272 50 V C 1.445 177.547 176.094 0.013 0.000 1.181 50 V CA 0.968 63.278 62.300 0.016 0.000 1.171 50 V CB -1.290 30.544 31.823 0.019 0.000 0.800 50 V HN 0.444 nan 8.190 nan 0.000 0.515 51 A N 0.694 123.521 122.820 0.011 0.000 2.710 51 A HA 0.639 4.959 4.320 -0.000 0.000 0.253 51 A C 1.557 179.146 177.584 0.009 0.000 1.658 51 A CA 0.405 52.447 52.037 0.009 0.000 0.851 51 A CB 0.137 19.142 19.000 0.008 0.000 1.658 51 A HN 0.486 nan 8.150 nan 0.000 0.585 52 R N -3.200 117.305 120.500 0.008 0.000 3.075 52 R HA -0.252 4.088 4.340 -0.000 0.000 0.235 52 R C 1.067 177.371 176.300 0.007 0.000 0.799 52 R CA 1.641 57.745 56.100 0.007 0.000 1.783 52 R CB -2.170 28.135 30.300 0.009 0.000 1.344 52 R HN 1.108 nan 8.270 nan 0.000 0.587 53 V N 0.250 120.169 119.914 0.008 0.000 3.431 53 V HA 0.115 4.235 4.120 -0.000 0.000 0.253 53 V C 1.916 178.014 176.094 0.007 0.000 1.184 53 V CA 1.692 63.997 62.300 0.007 0.000 1.104 53 V CB 0.112 31.940 31.823 0.008 0.000 0.799 53 V HN 0.311 nan 8.190 nan 0.000 0.462 54 K N 0.505 120.909 120.400 0.007 0.000 2.128 54 K HA 0.094 4.414 4.320 -0.000 0.000 0.202 54 K C 0.954 177.558 176.600 0.005 0.000 1.050 54 K CA 1.131 57.422 56.287 0.007 0.000 0.966 54 K CB -0.009 32.495 32.500 0.007 0.000 0.759 54 K HN 0.665 nan 8.250 nan 0.000 0.454 55 T N -0.323 114.234 114.554 0.005 0.000 2.788 55 T HA 0.166 4.516 4.350 -0.000 0.000 0.287 55 T C 1.154 175.857 174.700 0.005 0.000 1.007 55 T CA -0.367 61.736 62.100 0.005 0.000 1.005 55 T CB 1.181 70.052 68.868 0.005 0.000 1.012 55 T HN 0.198 nan 8.240 nan 0.000 0.530 56 L N -1.455 119.771 121.223 0.004 0.000 3.153 56 L HA -0.283 4.057 4.340 -0.000 0.000 0.369 56 L C 2.028 178.900 176.870 0.004 0.000 3.110 56 L CA 1.739 56.581 54.840 0.004 0.000 2.423 56 L CB -1.681 40.381 42.059 0.004 0.000 2.474 56 L HN 0.733 nan 8.230 nan 0.000 0.797 57 L N 0.572 121.798 121.223 0.004 0.000 2.043 57 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 57 L C 1.776 178.648 176.870 0.004 0.000 1.075 57 L CA 3.018 57.860 54.840 0.004 0.000 0.752 57 L CB -0.751 41.311 42.059 0.005 0.000 0.891 57 L HN 0.482 nan 8.230 nan 0.000 0.432 58 N N 0.137 118.839 118.700 0.004 0.000 2.084 58 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 58 N C 1.556 177.067 175.510 0.003 0.000 1.030 58 N CA 1.842 54.894 53.050 0.003 0.000 0.849 58 N CB -0.254 38.235 38.487 0.003 0.000 1.012 58 N HN 0.616 nan 8.380 nan 0.000 0.423 59 E N -0.389 119.813 120.200 0.003 0.000 2.505 59 E HA -0.044 4.306 4.350 -0.000 0.000 0.197 59 E C 1.078 177.679 176.600 0.002 0.000 1.111 59 E CA 0.148 56.549 56.400 0.002 0.000 0.887 59 E CB 0.250 29.951 29.700 0.002 0.000 0.913 59 E HN 0.420 nan 8.360 nan 0.000 0.517 60 K N 0.395 120.797 120.400 0.003 0.000 2.107 60 K HA 0.130 4.450 4.320 -0.000 0.000 0.211 60 K C 1.866 178.468 176.600 0.002 0.000 1.024 60 K CA 0.730 57.019 56.287 0.002 0.000 0.953 60 K CB 0.073 32.575 32.500 0.003 0.000 0.831 60 K HN -0.019 nan 8.250 nan 0.000 0.454 61 A N 0.918 123.739 122.820 0.002 0.000 2.251 61 A HA 0.228 4.548 4.320 -0.000 0.000 0.209 61 A C 0.843 178.429 177.584 0.002 0.000 1.187 61 A CA 0.825 52.863 52.037 0.002 0.000 0.823 61 A CB 0.128 19.129 19.000 0.002 0.000 0.846 61 A HN 0.414 nan 8.150 nan 0.000 0.486 62 G N -1.765 107.036 108.800 0.002 0.000 3.195 62 G HA2 0.554 4.514 3.960 -0.000 0.000 0.217 62 G HA3 0.554 4.514 3.960 -0.000 0.000 0.217 62 G C 0.350 175.251 174.900 0.002 0.000 1.166 62 G CA 0.024 45.125 45.100 0.002 0.000 0.812 62 G HN 0.691 nan 8.290 nan 0.000 0.617 63 A N 0.000 122.821 122.820 0.002 0.000 2.254 63 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 63 A CA 0.000 52.038 52.037 0.002 0.000 0.836 63 A CB 0.000 19.001 19.000 0.002 0.000 0.831 63 A HN 0.000 nan 8.150 nan 0.000 0.486