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 2d3o_1_W DATA FIRST_RESID 1 DATA SEQUENCE MKPSEMRNLQ ATDFAKEIDA RKKELMELRF QAAAGQLAQP HRVRQLRREV DATA SEQUENCE AQLNTVKAEL ARKGEQ 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.304 55.300 0.006 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 K N -0.073 120.340 120.400 0.023 0.000 2.614 2 K HA 0.403 4.723 4.320 0.000 0.000 0.183 2 K C -2.274 174.342 176.600 0.026 0.000 1.792 2 K CA -0.292 56.011 56.287 0.027 0.000 1.211 2 K CB -0.905 31.605 32.500 0.016 0.000 1.735 2 K HN 0.154 nan 8.250 nan 0.000 0.587 3 P HA 0.080 nan 4.420 nan 0.000 0.271 3 P C 0.196 177.508 177.300 0.021 0.000 1.233 3 P CA 0.165 63.275 63.100 0.017 0.000 0.795 3 P CB 0.700 32.407 31.700 0.013 0.000 0.936 4 S N -0.544 115.164 115.700 0.013 0.000 2.547 4 S HA -0.109 4.361 4.470 0.000 0.000 0.235 4 S C 0.804 175.412 174.600 0.013 0.000 0.980 4 S CA 0.761 58.967 58.200 0.010 0.000 0.941 4 S CB -0.676 62.525 63.200 0.002 0.000 0.763 4 S HN 0.597 nan 8.310 nan 0.000 0.532 5 E N 1.040 121.251 120.200 0.018 0.000 2.320 5 E HA 0.188 4.538 4.350 0.000 0.000 0.189 5 E C 0.987 177.608 176.600 0.036 0.000 1.100 5 E CA 0.006 56.419 56.400 0.021 0.000 1.009 5 E CB -0.189 29.521 29.700 0.016 0.000 1.145 5 E HN 0.550 nan 8.360 nan 0.000 0.454 6 M N 0.277 119.907 119.600 0.051 0.000 1.905 6 M HA 0.129 4.609 4.480 0.000 0.000 0.222 6 M C 0.714 177.091 176.300 0.129 0.000 1.280 6 M CA 0.193 55.551 55.300 0.095 0.000 0.985 6 M CB 0.552 33.210 32.600 0.097 0.000 1.689 6 M HN 0.112 nan 8.290 nan 0.000 0.600 7 R N 0.624 121.164 120.500 0.067 0.000 2.323 7 R HA 0.166 4.506 4.340 0.000 0.000 0.198 7 R C 0.984 177.228 176.300 -0.094 0.000 0.988 7 R CA 1.520 57.608 56.100 -0.020 0.000 1.041 7 R CB -1.906 28.380 30.300 -0.022 0.000 0.926 7 R HN 0.475 nan 8.270 nan 0.000 0.476 8 N N 0.300 118.979 118.700 -0.036 0.000 2.409 8 N HA 0.040 4.780 4.740 0.000 0.000 0.179 8 N C -0.108 175.369 175.510 -0.055 0.000 1.032 8 N CA 0.266 53.289 53.050 -0.044 0.000 0.898 8 N CB 0.145 38.623 38.487 -0.015 0.000 0.971 8 N HN 0.212 nan 8.380 nan 0.000 0.441 9 L N 1.761 122.965 121.223 -0.032 0.000 2.483 9 L HA -0.016 4.324 4.340 0.000 0.000 0.276 9 L C 1.333 178.143 176.870 -0.101 0.000 1.213 9 L CA -0.240 54.597 54.840 -0.005 0.000 0.843 9 L CB 0.329 42.469 42.059 0.135 0.000 1.107 9 L HN 0.374 nan 8.230 nan 0.000 0.487 10 Q N 3.115 122.889 119.800 -0.044 0.000 2.422 10 Q HA 0.201 4.541 4.340 0.000 0.000 0.179 10 Q C 0.108 176.077 176.000 -0.051 0.000 1.119 10 Q CA -0.169 55.594 55.803 -0.066 0.000 1.063 10 Q CB -0.038 28.686 28.738 -0.024 0.000 2.493 10 Q HN 0.618 nan 8.270 nan 0.000 0.545 11 A N -0.025 122.790 122.820 -0.008 0.000 3.003 11 A HA 0.351 4.671 4.320 0.000 0.000 0.301 11 A C 0.640 178.270 177.584 0.078 0.000 1.280 11 A CA 0.326 52.393 52.037 0.050 0.000 0.973 11 A CB -0.705 18.306 19.000 0.019 0.000 1.110 11 A HN 0.799 nan 8.150 nan 0.000 0.590 12 T N -4.542 110.065 114.554 0.089 0.000 3.408 12 T HA 0.064 4.414 4.350 0.000 0.000 0.273 12 T C 0.776 175.523 174.700 0.079 0.000 0.983 12 T CA 0.761 62.902 62.100 0.068 0.000 1.087 12 T CB -0.010 68.883 68.868 0.042 0.000 1.170 12 T HN 0.119 nan 8.240 nan 0.000 0.456 13 D N 0.435 120.893 120.400 0.095 0.000 2.301 13 D HA 0.206 4.846 4.640 0.000 0.000 0.206 13 D C 1.549 177.925 176.300 0.127 0.000 0.979 13 D CA 0.295 54.347 54.000 0.086 0.000 0.874 13 D CB -0.163 40.679 40.800 0.071 0.000 0.968 13 D HN 0.412 nan 8.370 nan 0.000 0.510 14 F N 2.317 122.266 119.950 -0.003 0.000 2.186 14 F HA -0.008 4.519 4.527 0.000 0.000 0.299 14 F C 2.140 177.938 175.800 -0.004 0.000 1.090 14 F CA 1.234 59.232 58.000 -0.003 0.000 1.307 14 F CB 0.104 39.102 39.000 -0.003 0.000 1.019 14 F HN -0.079 nan 8.300 nan 0.000 0.489 15 A N 0.381 123.287 122.820 0.144 0.000 2.119 15 A HA -0.104 4.216 4.320 0.000 0.000 0.216 15 A C 2.241 179.796 177.584 -0.049 0.000 1.152 15 A CA 1.101 53.145 52.037 0.012 0.000 0.708 15 A CB -0.770 18.291 19.000 0.102 0.000 0.805 15 A HN 0.478 nan 8.150 nan 0.000 0.460 16 K N 0.107 120.494 120.400 -0.022 0.000 2.211 16 K HA -0.159 4.161 4.320 0.000 0.000 0.203 16 K C 1.021 177.583 176.600 -0.064 0.000 1.050 16 K CA 1.455 57.724 56.287 -0.028 0.000 0.945 16 K CB -0.039 32.458 32.500 -0.006 0.000 0.732 16 K HN 0.333 nan 8.250 nan 0.000 0.451 17 E N 0.992 121.123 120.200 -0.113 0.000 2.208 17 E HA -0.102 4.248 4.350 0.000 0.000 0.193 17 E C 2.006 178.521 176.600 -0.143 0.000 0.988 17 E CA 0.686 57.006 56.400 -0.134 0.000 0.828 17 E CB -0.232 29.358 29.700 -0.184 0.000 0.763 17 E HN 0.461 nan 8.360 nan 0.000 0.478 18 I N 2.336 122.807 120.570 -0.166 0.000 2.226 18 I HA -0.231 3.939 4.170 0.000 0.000 0.245 18 I C 1.673 177.741 176.117 -0.082 0.000 1.100 18 I CA 1.653 62.873 61.300 -0.133 0.000 1.374 18 I CB -0.367 37.561 38.000 -0.122 0.000 1.057 18 I HN 0.063 nan 8.210 nan 0.000 0.413 19 D N 0.808 121.169 120.400 -0.065 0.000 2.358 19 D HA 0.107 4.747 4.640 0.000 0.000 0.224 19 D C 1.371 177.644 176.300 -0.046 0.000 1.123 19 D CA 0.456 54.428 54.000 -0.046 0.000 0.833 19 D CB 0.490 41.271 40.800 -0.031 0.000 0.946 19 D HN 0.306 nan 8.370 nan 0.000 0.505 20 A N 0.557 123.343 122.820 -0.055 0.000 2.014 20 A HA 0.138 4.458 4.320 0.000 0.000 0.210 20 A C 2.082 179.635 177.584 -0.051 0.000 1.188 20 A CA 0.150 52.157 52.037 -0.050 0.000 0.731 20 A CB 0.185 19.154 19.000 -0.052 0.000 0.858 20 A HN -0.001 nan 8.150 nan 0.000 0.464 21 R N 0.331 120.797 120.500 -0.057 0.000 2.173 21 R HA 0.198 4.538 4.340 0.000 0.000 0.208 21 R C 1.779 178.047 176.300 -0.055 0.000 1.035 21 R CA 1.050 57.118 56.100 -0.054 0.000 1.004 21 R CB -0.269 29.998 30.300 -0.055 0.000 0.917 21 R HN 0.473 nan 8.270 nan 0.000 0.462 22 K N 0.859 121.227 120.400 -0.054 0.000 2.097 22 K HA -0.145 4.175 4.320 0.000 0.000 0.205 22 K C 1.751 178.314 176.600 -0.062 0.000 1.050 22 K CA 1.727 57.983 56.287 -0.052 0.000 0.938 22 K CB 0.008 32.482 32.500 -0.042 0.000 0.718 22 K HN 0.215 nan 8.250 nan 0.000 0.442 23 K N 0.894 121.258 120.400 -0.059 0.000 2.167 23 K HA -0.113 4.207 4.320 0.000 0.000 0.203 23 K C 1.984 178.530 176.600 -0.090 0.000 1.052 23 K CA 1.293 57.539 56.287 -0.067 0.000 0.956 23 K CB -0.001 32.470 32.500 -0.048 0.000 0.735 23 K HN 0.094 nan 8.250 nan 0.000 0.451 24 E N 0.974 121.128 120.200 -0.077 0.000 2.072 24 E HA -0.173 4.177 4.350 0.000 0.000 0.191 24 E C 1.939 178.476 176.600 -0.106 0.000 0.985 24 E CA 0.674 57.026 56.400 -0.080 0.000 0.801 24 E CB 0.010 29.676 29.700 -0.056 0.000 0.750 24 E HN 0.307 nan 8.360 nan 0.000 0.452 25 L N 1.010 122.174 121.223 -0.100 0.000 2.275 25 L HA -0.043 4.297 4.340 0.000 0.000 0.215 25 L C 2.227 178.989 176.870 -0.180 0.000 1.119 25 L CA 1.389 56.163 54.840 -0.109 0.000 0.790 25 L CB -0.376 41.638 42.059 -0.075 0.000 0.919 25 L HN 0.300 nan 8.230 nan 0.000 0.443 26 M N -1.302 118.167 119.600 -0.219 0.000 2.175 26 M HA -0.139 4.341 4.480 0.000 0.000 0.264 26 M C 1.297 177.159 176.300 -0.730 0.000 1.063 26 M CA 1.527 56.605 55.300 -0.370 0.000 1.119 26 M CB -0.022 32.421 32.600 -0.262 0.000 1.377 26 M HN 0.140 nan 8.290 nan 0.000 0.415 27 E N 0.383 120.286 120.200 -0.494 0.000 2.489 27 E HA 0.069 4.419 4.350 0.000 0.000 0.193 27 E C 1.608 178.024 176.600 -0.307 0.000 1.057 27 E CA 0.391 56.506 56.400 -0.476 0.000 0.866 27 E CB 0.069 29.641 29.700 -0.212 0.000 0.916 27 E HN 0.583 nan 8.360 nan 0.000 0.500 28 L N -0.424 120.637 121.223 -0.270 0.000 2.556 28 L HA 0.140 4.480 4.340 0.000 0.000 0.226 28 L C 2.124 178.936 176.870 -0.097 0.000 1.089 28 L CA 0.122 54.880 54.840 -0.136 0.000 0.864 28 L CB 0.143 42.144 42.059 -0.097 0.000 1.067 28 L HN -0.010 nan 8.230 nan 0.000 0.477 29 R N -0.298 120.107 120.500 -0.159 0.000 2.093 29 R HA -0.021 4.319 4.340 0.000 0.000 0.224 29 R C 2.029 178.452 176.300 0.205 0.000 1.101 29 R CA 0.915 57.015 56.100 0.000 0.000 0.979 29 R CB -0.239 30.062 30.300 0.001 0.000 0.877 29 R HN 0.168 nan 8.270 nan 0.000 0.441 30 F N 2.102 122.048 119.950 -0.006 0.000 2.333 30 F HA -0.098 4.429 4.527 0.000 0.000 0.300 30 F C 1.872 177.668 175.800 -0.008 0.000 1.083 30 F CA 0.896 58.892 58.000 -0.006 0.000 1.395 30 F CB -0.670 38.326 39.000 -0.006 0.000 1.056 30 F HN 0.078 nan 8.300 nan 0.000 0.529 31 Q N -0.798 119.101 119.800 0.165 0.000 2.392 31 Q HA 0.233 4.573 4.340 0.000 0.000 0.203 31 Q C 2.134 178.167 176.000 0.055 0.000 0.917 31 Q CA 0.575 56.428 55.803 0.083 0.000 0.939 31 Q CB 0.002 28.764 28.738 0.040 0.000 1.063 31 Q HN 0.311 nan 8.270 nan 0.000 0.516 32 A N 0.779 123.638 122.820 0.065 0.000 2.030 32 A HA 0.251 4.571 4.320 0.000 0.000 0.215 32 A C 1.846 179.455 177.584 0.042 0.000 1.164 32 A CA 0.954 53.016 52.037 0.042 0.000 0.697 32 A CB 0.077 19.100 19.000 0.038 0.000 0.827 32 A HN 0.267 nan 8.150 nan 0.000 0.457 33 A N -1.450 121.405 122.820 0.059 0.000 2.545 33 A HA 0.675 4.995 4.320 0.000 0.000 0.277 33 A C 1.206 178.806 177.584 0.027 0.000 1.301 33 A CA 0.776 52.836 52.037 0.038 0.000 0.935 33 A CB -0.276 18.748 19.000 0.040 0.000 1.093 33 A HN 0.942 nan 8.150 nan 0.000 0.519 34 A N -2.159 120.680 122.820 0.032 0.000 2.474 34 A HA 0.493 4.813 4.320 0.000 0.000 0.221 34 A C 1.409 179.003 177.584 0.017 0.000 1.298 34 A CA 0.887 52.937 52.037 0.022 0.000 1.008 34 A CB -0.130 18.889 19.000 0.032 0.000 1.217 34 A HN 1.795 nan 8.150 nan 0.000 0.553 35 G N -0.022 108.788 108.800 0.017 0.000 2.171 35 G HA2 -0.234 3.726 3.960 0.000 0.000 0.238 35 G HA3 -0.234 3.726 3.960 0.000 0.000 0.238 35 G C 0.279 175.183 174.900 0.008 0.000 1.039 35 G CA 0.512 45.618 45.100 0.009 0.000 0.759 35 G HN 0.516 nan 8.290 nan 0.000 0.501 36 Q N -1.225 118.583 119.800 0.013 0.000 2.189 36 Q HA 0.357 4.697 4.340 0.000 0.000 0.223 36 Q C 0.999 176.999 176.000 0.000 0.000 0.828 36 Q CA -0.266 55.543 55.803 0.010 0.000 0.967 36 Q CB 1.182 29.933 28.738 0.021 0.000 1.139 36 Q HN 0.562 nan 8.270 nan 0.000 0.497 37 L N 1.190 122.412 121.223 -0.002 0.000 2.261 37 L HA 0.457 4.797 4.340 0.000 0.000 0.289 37 L C -0.150 176.702 176.870 -0.030 0.000 1.059 37 L CA -0.088 54.742 54.840 -0.017 0.000 0.816 37 L CB 0.781 42.833 42.059 -0.012 0.000 1.191 37 L HN 0.007 nan 8.230 nan 0.000 0.431 38 A N 4.821 127.611 122.820 -0.049 0.000 2.610 38 A HA 0.316 4.636 4.320 0.000 0.000 0.291 38 A C 0.095 177.614 177.584 -0.107 0.000 1.116 38 A CA -0.283 51.718 52.037 -0.060 0.000 0.963 38 A CB 0.272 19.244 19.000 -0.047 0.000 1.220 38 A HN 0.769 nan 8.150 nan 0.000 0.530 39 Q N -0.150 119.568 119.800 -0.136 0.000 3.300 39 Q HA 0.184 4.524 4.340 0.000 0.000 0.271 39 Q C -2.281 173.595 176.000 -0.206 0.000 0.926 39 Q CA -1.685 53.959 55.803 -0.265 0.000 0.788 39 Q CB 1.338 29.891 28.738 -0.308 0.000 1.385 39 Q HN 0.134 nan 8.270 nan 0.000 0.424 40 P HA -0.235 nan 4.420 nan 0.000 0.219 40 P C 0.893 178.202 177.300 0.016 0.000 1.146 40 P CA 1.294 64.369 63.100 -0.043 0.000 0.808 40 P CB -0.002 31.685 31.700 -0.021 0.000 0.779 41 H N -1.922 117.142 119.070 -0.009 0.000 2.547 41 H HA 0.167 4.723 4.556 0.000 0.000 0.272 41 H C 1.836 177.156 175.328 -0.014 0.000 0.989 41 H CA 0.039 56.081 56.048 -0.010 0.000 1.214 41 H CB -0.007 29.750 29.762 -0.008 0.000 1.389 41 H HN -0.149 nan 8.280 nan 0.000 0.577 42 R N 1.565 122.191 120.500 0.210 0.000 2.316 42 R HA 0.019 4.359 4.340 0.000 0.000 0.202 42 R C 1.394 177.744 176.300 0.083 0.000 1.029 42 R CA 0.596 56.808 56.100 0.187 0.000 1.018 42 R CB -0.460 29.856 30.300 0.027 0.000 0.888 42 R HN 0.352 nan 8.270 nan 0.000 0.471 43 V N -1.265 118.685 119.914 0.060 0.000 2.908 43 V HA 0.162 4.282 4.120 0.000 0.000 0.240 43 V C 2.195 178.304 176.094 0.025 0.000 1.117 43 V CA 0.647 62.962 62.300 0.024 0.000 1.133 43 V CB -0.272 31.555 31.823 0.007 0.000 0.857 43 V HN 0.163 nan 8.190 nan 0.000 0.478 44 R N 0.126 120.651 120.500 0.041 0.000 2.070 44 R HA -0.231 4.109 4.340 0.000 0.000 0.233 44 R C 2.418 178.724 176.300 0.010 0.000 1.137 44 R CA 2.214 58.329 56.100 0.025 0.000 0.945 44 R CB -0.208 30.113 30.300 0.035 0.000 0.845 44 R HN 0.437 nan 8.270 nan 0.000 0.430 45 Q N 0.579 120.385 119.800 0.009 0.000 2.119 45 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 45 Q C 1.986 177.976 176.000 -0.017 0.000 0.972 45 Q CA 1.204 56.993 55.803 -0.023 0.000 0.847 45 Q CB -0.140 28.556 28.738 -0.070 0.000 0.903 45 Q HN 0.315 nan 8.270 nan 0.000 0.433 46 L N -0.054 121.169 121.223 -0.001 0.000 1.970 46 L HA -0.230 4.110 4.340 0.000 0.000 0.212 46 L C 2.422 179.279 176.870 -0.021 0.000 1.071 46 L CA 1.894 56.727 54.840 -0.011 0.000 0.751 46 L CB -0.324 41.731 42.059 -0.007 0.000 0.889 46 L HN 0.293 nan 8.230 nan 0.000 0.432 47 R N -0.796 119.695 120.500 -0.016 0.000 2.159 47 R HA -0.209 4.131 4.340 0.000 0.000 0.237 47 R C 2.294 178.582 176.300 -0.020 0.000 1.131 47 R CA 1.240 57.329 56.100 -0.019 0.000 0.982 47 R CB -0.264 30.028 30.300 -0.013 0.000 0.868 47 R HN 0.332 nan 8.270 nan 0.000 0.453 48 R N 1.056 121.545 120.500 -0.018 0.000 2.148 48 R HA -0.105 4.235 4.340 0.000 0.000 0.223 48 R C 1.335 177.620 176.300 -0.025 0.000 1.088 48 R CA 1.306 57.394 56.100 -0.019 0.000 0.985 48 R CB 0.157 30.445 30.300 -0.019 0.000 0.880 48 R HN 0.271 nan 8.270 nan 0.000 0.451 49 E N -0.370 119.812 120.200 -0.031 0.000 2.230 49 E HA -0.077 4.273 4.350 0.000 0.000 0.192 49 E C 1.833 178.401 176.600 -0.052 0.000 0.987 49 E CA 0.604 56.980 56.400 -0.039 0.000 0.841 49 E CB 0.309 29.984 29.700 -0.041 0.000 0.783 49 E HN 0.118 nan 8.360 nan 0.000 0.481 50 V N 1.180 121.064 119.914 -0.050 0.000 2.515 50 V HA -0.219 3.901 4.120 0.000 0.000 0.250 50 V C 2.128 178.188 176.094 -0.056 0.000 1.058 50 V CA 1.828 64.091 62.300 -0.061 0.000 1.064 50 V CB -0.251 31.543 31.823 -0.048 0.000 0.675 50 V HN 0.289 nan 8.190 nan 0.000 0.461 51 A N -1.396 121.402 122.820 -0.037 0.000 2.119 51 A HA -0.105 4.215 4.320 0.000 0.000 0.216 51 A C 1.805 179.378 177.584 -0.017 0.000 1.152 51 A CA 0.605 52.628 52.037 -0.023 0.000 0.708 51 A CB -0.256 18.736 19.000 -0.013 0.000 0.805 51 A HN 0.627 nan 8.150 nan 0.000 0.460 52 Q N -0.500 119.283 119.800 -0.027 0.000 2.239 52 Q HA 0.343 4.683 4.340 0.000 0.000 0.219 52 Q C 0.541 176.524 176.000 -0.028 0.000 0.901 52 Q CA 0.002 55.797 55.803 -0.012 0.000 0.949 52 Q CB 0.097 28.826 28.738 -0.014 0.000 1.038 52 Q HN 0.634 nan 8.270 nan 0.000 0.458 53 L N -1.112 120.073 121.223 -0.064 0.000 2.603 53 L HA 0.065 4.405 4.340 0.000 0.000 0.189 53 L C 1.385 178.244 176.870 -0.018 0.000 1.082 53 L CA 0.074 54.800 54.840 -0.189 0.000 0.921 53 L CB -0.111 41.714 42.059 -0.390 0.000 1.694 53 L HN 0.244 nan 8.230 nan 0.000 0.491 54 N N -0.000 118.689 118.700 -0.017 0.000 2.520 54 N HA -0.091 4.649 4.740 0.000 0.000 0.185 54 N C 1.177 176.737 175.510 0.084 0.000 1.068 54 N CA 1.434 54.513 53.050 0.048 0.000 0.911 54 N CB 0.004 38.498 38.487 0.011 0.000 0.961 54 N HN 0.329 nan 8.380 nan 0.000 0.446 55 T N 0.354 114.957 114.554 0.081 0.000 3.031 55 T HA 0.069 4.419 4.350 0.000 0.000 0.254 55 T C 2.315 177.076 174.700 0.101 0.000 1.060 55 T CA 0.119 62.262 62.100 0.072 0.000 1.135 55 T CB 0.151 69.048 68.868 0.048 0.000 0.896 55 T HN -0.016 nan 8.240 nan 0.000 0.472 56 V N 3.021 123.042 119.914 0.177 0.000 2.283 56 V HA -0.162 3.958 4.120 0.000 0.000 0.243 56 V C 2.549 178.708 176.094 0.109 0.000 1.039 56 V CA 1.761 64.168 62.300 0.178 0.000 1.016 56 V CB -0.687 31.330 31.823 0.323 0.000 0.650 56 V HN 0.579 nan 8.190 nan 0.000 0.449 57 K N 1.941 122.476 120.400 0.224 0.000 2.209 57 K HA -0.089 4.231 4.320 0.000 0.000 0.204 57 K C 2.031 178.655 176.600 0.041 0.000 1.048 57 K CA 1.718 58.037 56.287 0.053 0.000 0.940 57 K CB -0.544 32.132 32.500 0.293 0.000 0.729 57 K HN 0.351 nan 8.250 nan 0.000 0.451 58 A N 1.841 124.704 122.820 0.072 0.000 2.015 58 A HA -0.136 4.184 4.320 0.000 0.000 0.219 58 A C 1.634 179.228 177.584 0.018 0.000 1.163 58 A CA 1.337 53.399 52.037 0.041 0.000 0.646 58 A CB -0.323 18.704 19.000 0.045 0.000 0.806 58 A HN 0.539 nan 8.150 nan 0.000 0.448 59 E N -0.027 120.181 120.200 0.012 0.000 2.358 59 E HA 0.030 4.380 4.350 0.000 0.000 0.195 59 E C 0.999 177.587 176.600 -0.020 0.000 1.010 59 E CA 0.382 56.781 56.400 -0.002 0.000 0.856 59 E CB -0.152 29.548 29.700 -0.000 0.000 0.795 59 E HN 0.648 nan 8.360 nan 0.000 0.504 60 L N -0.035 121.166 121.223 -0.036 0.000 2.627 60 L HA 0.224 4.564 4.340 0.000 0.000 0.232 60 L C 1.606 178.456 176.870 -0.034 0.000 1.150 60 L CA -0.070 54.738 54.840 -0.052 0.000 0.917 60 L CB 0.050 42.050 42.059 -0.097 0.000 1.104 60 L HN 0.062 nan 8.230 nan 0.000 0.445 61 A N -0.332 122.477 122.820 -0.018 0.000 2.469 61 A HA 0.261 4.581 4.320 0.000 0.000 0.245 61 A C 1.977 179.557 177.584 -0.008 0.000 1.221 61 A CA -0.162 51.869 52.037 -0.011 0.000 0.946 61 A CB 0.211 19.210 19.000 -0.002 0.000 1.049 61 A HN 0.311 nan 8.150 nan 0.000 0.529 62 R N -1.105 119.390 120.500 -0.009 0.000 2.470 62 R HA 0.156 4.496 4.340 0.000 0.000 0.210 62 R C 1.011 177.305 176.300 -0.009 0.000 0.873 62 R CA 0.022 56.118 56.100 -0.006 0.000 1.015 62 R CB 0.120 30.418 30.300 -0.003 0.000 1.348 62 R HN 0.020 nan 8.270 nan 0.000 0.650 63 K N 0.311 120.703 120.400 -0.013 0.000 2.305 63 K HA 0.139 4.459 4.320 0.000 0.000 0.199 63 K C 1.320 177.911 176.600 -0.016 0.000 1.047 63 K CA 0.888 57.166 56.287 -0.014 0.000 0.976 63 K CB 0.317 32.806 32.500 -0.017 0.000 0.765 63 K HN 0.224 nan 8.250 nan 0.000 0.474 64 G N 0.390 109.179 108.800 -0.018 0.000 3.774 64 G HA2 0.098 4.058 3.960 0.000 0.000 0.287 64 G HA3 0.098 4.058 3.960 0.000 0.000 0.287 64 G C 0.760 175.651 174.900 -0.015 0.000 1.030 64 G CA -0.117 44.971 45.100 -0.018 0.000 0.824 64 G HN 0.212 nan 8.290 nan 0.000 0.518 65 E N -0.451 119.742 120.200 -0.011 0.000 2.701 65 E HA 0.144 4.494 4.350 0.000 0.000 0.201 65 E C 0.790 177.386 176.600 -0.007 0.000 0.961 65 E CA -0.035 56.360 56.400 -0.009 0.000 1.659 65 E CB 0.016 29.711 29.700 -0.008 0.000 1.970 65 E HN 0.308 nan 8.360 nan 0.000 1.021 66 Q N 0.000 119.796 119.800 -0.006 0.000 2.315 66 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 66 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 66 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481