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 1mee_1_I DATA FIRST_RESID 7 DATA SEQUENCE LKSFPEVVGK TVDQAREYFT LHYPQYNVYF LPEGSPVTLD LRYNRVRVFY DATA SEQUENCE NPGTNVVNHV PHVG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.836 176.870 -0.056 0.000 1.165 7 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 7 L CB 0.000 42.002 42.059 -0.095 0.000 0.961 8 K N 2.123 122.494 120.400 -0.049 0.000 2.511 8 K HA 0.446 4.766 4.320 -0.000 0.000 0.280 8 K C 0.141 176.507 176.600 -0.389 0.000 1.008 8 K CA 0.566 56.719 56.287 -0.223 0.000 1.050 8 K CB 0.551 32.928 32.500 -0.204 0.000 0.889 8 K HN 0.657 nan 8.250 nan 0.000 0.484 9 S N 3.201 118.595 115.700 -0.509 0.000 2.634 9 S HA 0.612 5.081 4.470 -0.000 0.000 0.296 9 S C -0.827 173.359 174.600 -0.690 0.000 1.104 9 S CA -0.980 56.991 58.200 -0.380 0.000 0.920 9 S CB 0.811 63.989 63.200 -0.037 0.000 1.111 9 S HN 0.449 nan 8.310 nan 0.000 0.493 10 F N 1.117 121.105 119.950 0.063 0.000 2.550 10 F HA 0.429 4.957 4.527 0.001 0.000 0.348 10 F C -1.963 173.860 175.800 0.037 0.000 1.219 10 F CA -1.973 56.058 58.000 0.051 0.000 1.203 10 F CB 1.538 40.601 39.000 0.105 0.000 1.436 10 F HN 0.394 nan 8.300 nan 0.000 0.541 11 P HA -0.189 nan 4.420 nan 0.000 0.221 11 P C 1.250 178.572 177.300 0.036 0.000 1.150 11 P CA 1.355 64.502 63.100 0.077 0.000 0.800 11 P CB 0.256 31.980 31.700 0.041 0.000 0.787 12 E N 0.431 120.638 120.200 0.012 0.000 2.409 12 E HA -0.052 4.298 4.350 -0.000 0.000 0.198 12 E C 1.596 178.088 176.600 -0.181 0.000 1.024 12 E CA 0.741 57.093 56.400 -0.081 0.000 0.861 12 E CB -1.171 28.467 29.700 -0.103 0.000 0.788 12 E HN 0.126 nan 8.360 nan 0.000 0.521 13 V N 1.272 121.110 119.914 -0.126 0.000 2.951 13 V HA -0.046 4.074 4.120 -0.000 0.000 0.255 13 V C 1.292 177.373 176.094 -0.022 0.000 1.088 13 V CA 0.422 62.633 62.300 -0.147 0.000 1.109 13 V CB 0.093 31.876 31.823 -0.066 0.000 0.724 13 V HN 0.043 nan 8.190 nan 0.000 0.471 14 V N 1.819 121.744 119.914 0.019 0.000 2.540 14 V HA 0.462 4.582 4.120 -0.000 0.000 0.297 14 V C 1.418 177.513 176.094 0.001 0.000 1.024 14 V CA 1.434 63.754 62.300 0.033 0.000 1.105 14 V CB -0.088 31.756 31.823 0.035 0.000 0.938 14 V HN 0.624 nan 8.190 nan 0.000 0.482 15 G N 4.410 113.216 108.800 0.010 0.000 2.278 15 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 15 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 15 G C 0.213 175.107 174.900 -0.009 0.000 1.000 15 G CA -0.164 44.933 45.100 -0.005 0.000 0.635 15 G HN 0.591 nan 8.290 nan 0.000 0.495 16 K N 1.632 122.025 120.400 -0.012 0.000 2.098 16 K HA 0.563 4.882 4.320 -0.000 0.000 0.257 16 K C 0.965 177.569 176.600 0.006 0.000 0.999 16 K CA 0.154 56.429 56.287 -0.019 0.000 0.924 16 K CB 1.007 33.480 32.500 -0.044 0.000 1.028 16 K HN 0.336 nan 8.250 nan 0.000 0.466 17 T N -2.348 112.195 114.554 -0.018 0.000 2.788 17 T HA 0.063 4.413 4.350 -0.000 0.000 0.287 17 T C 1.439 176.088 174.700 -0.085 0.000 1.007 17 T CA -0.875 61.198 62.100 -0.045 0.000 1.005 17 T CB 0.848 69.677 68.868 -0.064 0.000 1.012 17 T HN 0.187 nan 8.240 nan 0.000 0.530 18 V N 1.145 120.939 119.914 -0.201 0.000 2.407 18 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 18 V C 2.483 178.334 176.094 -0.405 0.000 1.055 18 V CA 2.081 64.142 62.300 -0.399 0.000 1.049 18 V CB -0.866 30.545 31.823 -0.686 0.000 0.662 18 V HN 0.865 nan 8.190 nan 0.000 0.455 19 D N -0.467 119.771 120.400 -0.269 0.000 2.117 19 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 19 D C 2.382 178.625 176.300 -0.094 0.000 0.987 19 D CA 1.176 55.061 54.000 -0.192 0.000 0.829 19 D CB -0.189 40.526 40.800 -0.142 0.000 0.961 19 D HN 0.512 nan 8.370 nan 0.000 0.460 20 Q N 0.043 119.810 119.800 -0.055 0.000 2.119 20 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 20 Q C 2.160 178.205 176.000 0.076 0.000 0.972 20 Q CA 1.293 57.100 55.803 0.008 0.000 0.847 20 Q CB -0.056 28.677 28.738 -0.008 0.000 0.903 20 Q HN 0.211 nan 8.270 nan 0.000 0.433 21 A N 1.245 124.116 122.820 0.085 0.000 1.898 21 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 21 A C 2.032 179.886 177.584 0.450 0.000 1.181 21 A CA 1.383 53.579 52.037 0.266 0.000 0.620 21 A CB -0.474 18.784 19.000 0.431 0.000 0.819 21 A HN 0.212 nan 8.150 nan 0.000 0.442 22 R N -0.304 120.332 120.500 0.226 0.000 2.091 22 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 22 R C 2.201 178.643 176.300 0.236 0.000 1.136 22 R CA 1.863 58.108 56.100 0.241 0.000 0.959 22 R CB -0.254 29.951 30.300 -0.159 0.000 0.856 22 R HN 0.724 nan 8.270 nan 0.000 0.437 23 E N -0.839 119.453 120.200 0.153 0.000 2.107 23 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 23 E C 1.712 178.417 176.600 0.175 0.000 0.982 23 E CA 1.012 57.486 56.400 0.122 0.000 0.809 23 E CB -0.190 29.560 29.700 0.082 0.000 0.756 23 E HN 0.428 nan 8.360 nan 0.000 0.459 24 Y N -0.027 120.344 120.300 0.119 0.000 2.181 24 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 24 Y C 1.658 177.670 175.900 0.186 0.000 1.146 24 Y CA 1.795 59.991 58.100 0.159 0.000 1.164 24 Y CB -0.323 38.114 38.460 -0.038 0.000 0.982 24 Y HN 0.048 nan 8.280 nan 0.000 0.515 25 F N -0.375 119.710 119.950 0.224 0.000 2.163 25 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 25 F C 2.522 178.362 175.800 0.067 0.000 1.094 25 F CA 1.876 59.962 58.000 0.143 0.000 1.290 25 F CB -1.081 37.990 39.000 0.119 0.000 1.017 25 F HN -0.088 nan 8.300 nan 0.000 0.483 26 T N 0.656 115.338 114.554 0.214 0.000 2.708 26 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 26 T C 2.235 176.898 174.700 -0.063 0.000 1.037 26 T CA 1.304 63.448 62.100 0.074 0.000 1.146 26 T CB -0.466 68.433 68.868 0.051 0.000 0.865 26 T HN 0.138 nan 8.240 nan 0.000 0.435 27 L N -0.266 120.846 121.223 -0.186 0.000 2.072 27 L HA -0.032 4.308 4.340 -0.000 0.000 0.205 27 L C 2.555 179.003 176.870 -0.704 0.000 1.079 27 L CA 1.231 55.785 54.840 -0.477 0.000 0.752 27 L CB -0.419 41.278 42.059 -0.604 0.000 0.906 27 L HN 0.405 nan 8.230 nan 0.000 0.436 28 H N -2.466 116.411 119.070 -0.322 0.000 2.639 28 H HA 0.124 4.680 4.556 0.000 0.000 0.267 28 H C -0.091 174.797 175.328 -0.733 0.000 0.958 28 H CA 0.470 56.168 56.048 -0.584 0.000 1.221 28 H CB 0.680 29.902 29.762 -0.900 0.000 1.446 28 H HN 0.259 nan 8.280 nan 0.000 0.512 29 Y N 0.989 121.333 120.300 0.074 0.000 2.558 29 Y HA 0.213 4.763 4.550 -0.000 0.000 0.316 29 Y C -1.812 174.162 175.900 0.123 0.000 0.967 29 Y CA -1.913 56.307 58.100 0.199 0.000 1.126 29 Y CB 1.077 39.859 38.460 0.536 0.000 1.155 29 Y HN 0.023 nan 8.280 nan 0.000 0.628 30 P HA -0.282 nan 4.420 nan 0.000 0.217 30 P C 1.281 178.578 177.300 -0.004 0.000 1.148 30 P CA 1.646 64.766 63.100 0.033 0.000 0.828 30 P CB 0.376 32.059 31.700 -0.028 0.000 0.783 31 Q N -0.734 119.012 119.800 -0.091 0.000 2.368 31 Q HA -0.156 4.184 4.340 -0.000 0.000 0.210 31 Q C 0.098 175.974 176.000 -0.208 0.000 0.982 31 Q CA 1.049 56.738 55.803 -0.190 0.000 0.884 31 Q CB -1.139 27.413 28.738 -0.310 0.000 0.933 31 Q HN 0.302 nan 8.270 nan 0.000 0.460 32 Y N 1.216 121.559 120.300 0.070 0.000 2.352 32 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 32 Y C 0.165 176.017 175.900 -0.081 0.000 1.166 32 Y CA -1.544 56.556 58.100 -0.001 0.000 1.182 32 Y CB 0.813 39.237 38.460 -0.060 0.000 1.216 32 Y HN -0.053 nan 8.280 nan 0.000 0.474 33 N N 1.435 120.195 118.700 0.099 0.000 2.469 33 N HA 0.333 5.073 4.740 -0.000 0.000 0.239 33 N C -1.401 173.992 175.510 -0.194 0.000 1.053 33 N CA -0.149 52.867 53.050 -0.056 0.000 0.937 33 N CB 0.781 39.316 38.487 0.080 0.000 1.163 33 N HN 0.284 nan 8.380 nan 0.000 0.509 34 V N 3.687 123.349 119.914 -0.419 0.000 2.435 34 V HA 0.398 4.518 4.120 -0.000 0.000 0.290 34 V C -0.741 174.914 176.094 -0.732 0.000 1.030 34 V CA -0.627 61.323 62.300 -0.583 0.000 0.881 34 V CB 0.484 31.884 31.823 -0.705 0.000 0.983 34 V HN 0.422 nan 8.190 nan 0.000 0.445 35 Y N 3.818 123.793 120.300 -0.542 0.000 2.350 35 Y HA 0.637 5.187 4.550 -0.001 0.000 0.338 35 Y C -0.423 175.117 175.900 -0.601 0.000 0.961 35 Y CA -0.903 56.956 58.100 -0.402 0.000 1.100 35 Y CB 1.575 39.862 38.460 -0.288 0.000 1.179 35 Y HN 0.499 nan 8.280 nan 0.000 0.454 36 F N 4.270 124.218 119.950 -0.004 0.000 2.415 36 F HA 0.670 5.197 4.527 -0.000 0.000 0.348 36 F C -0.513 175.380 175.800 0.154 0.000 1.119 36 F CA -0.634 57.400 58.000 0.057 0.000 1.069 36 F CB 0.850 39.869 39.000 0.032 0.000 1.124 36 F HN 0.194 nan 8.300 nan 0.000 0.472 37 L N 4.601 125.951 121.223 0.212 0.000 2.409 37 L HA 0.555 4.895 4.340 -0.000 0.000 0.262 37 L C -2.632 174.110 176.870 -0.212 0.000 0.992 37 L CA -2.337 52.529 54.840 0.042 0.000 0.817 37 L CB 2.579 44.519 42.059 -0.199 0.000 1.350 37 L HN 0.311 nan 8.230 nan 0.000 0.411 38 P HA 0.034 nan 4.420 nan 0.000 0.268 38 P C 0.176 177.427 177.300 -0.082 0.000 1.205 38 P CA -0.324 62.439 63.100 -0.562 0.000 0.771 38 P CB 0.467 31.970 31.700 -0.328 0.000 0.858 39 E N 1.998 122.181 120.200 -0.028 0.000 2.171 39 E HA -0.156 4.194 4.350 -0.000 0.000 0.197 39 E C 1.214 177.738 176.600 -0.127 0.000 0.997 39 E CA 1.346 57.753 56.400 0.011 0.000 0.810 39 E CB -0.964 28.811 29.700 0.125 0.000 0.738 39 E HN 0.532 nan 8.360 nan 0.000 0.467 40 G N 1.018 109.777 108.800 -0.068 0.000 3.455 40 G HA2 0.194 4.154 3.960 -0.000 0.000 0.250 40 G HA3 0.194 4.154 3.960 -0.000 0.000 0.250 40 G C -0.686 174.191 174.900 -0.039 0.000 1.071 40 G CA -0.392 44.665 45.100 -0.071 0.000 1.812 40 G HN 0.086 nan 8.290 nan 0.000 0.643 41 S N 0.976 116.669 115.700 -0.012 0.000 2.557 41 S HA 0.620 5.090 4.470 -0.000 0.000 0.291 41 S C -2.677 171.948 174.600 0.041 0.000 1.116 41 S CA -0.938 57.289 58.200 0.046 0.000 0.992 41 S CB 2.792 66.066 63.200 0.122 0.000 1.028 41 S HN 0.272 nan 8.310 nan 0.000 0.484 42 P HA 0.585 nan 4.420 nan 0.000 0.282 42 P C -0.885 176.432 177.300 0.029 0.000 1.249 42 P CA -0.562 62.535 63.100 -0.004 0.000 0.806 42 P CB 1.009 32.697 31.700 -0.019 0.000 0.984 43 V N -1.310 118.620 119.914 0.026 0.000 3.114 43 V HA 0.678 4.798 4.120 -0.000 0.000 0.308 43 V C -0.012 176.075 176.094 -0.012 0.000 1.168 43 V CA -0.924 61.385 62.300 0.015 0.000 1.015 43 V CB 1.234 33.098 31.823 0.069 0.000 1.050 43 V HN 0.717 nan 8.190 nan 0.000 0.433 44 T N 0.772 115.304 114.554 -0.037 0.000 2.932 44 T HA 0.427 4.776 4.350 -0.000 0.000 0.312 44 T C 0.367 175.049 174.700 -0.030 0.000 1.071 44 T CA -0.102 61.976 62.100 -0.037 0.000 1.128 44 T CB 0.424 69.261 68.868 -0.051 0.000 0.984 44 T HN 0.778 nan 8.240 nan 0.000 0.549 45 L N 2.035 123.246 121.223 -0.021 0.000 3.094 45 L HA 0.279 4.619 4.340 -0.000 0.000 0.254 45 L C 0.345 177.208 176.870 -0.012 0.000 1.298 45 L CA -0.778 54.055 54.840 -0.012 0.000 1.050 45 L CB -0.427 41.627 42.059 -0.008 0.000 1.420 45 L HN 0.765 nan 8.230 nan 0.000 0.548 46 D N 0.170 120.558 120.400 -0.020 0.000 2.478 46 D HA 0.341 4.981 4.640 -0.000 0.000 0.269 46 D C -0.096 176.182 176.300 -0.037 0.000 1.232 46 D CA -0.462 53.531 54.000 -0.012 0.000 1.059 46 D CB 1.419 42.217 40.800 -0.003 0.000 1.104 46 D HN -0.078 nan 8.370 nan 0.000 0.566 47 L N -0.172 121.025 121.223 -0.043 0.000 2.345 47 L HA 0.387 4.726 4.340 -0.000 0.000 0.274 47 L C -0.066 176.663 176.870 -0.236 0.000 0.999 47 L CA -0.564 54.162 54.840 -0.189 0.000 0.849 47 L CB 0.985 42.912 42.059 -0.219 0.000 1.220 47 L HN 0.106 nan 8.230 nan 0.000 0.422 48 R N 2.626 122.989 120.500 -0.229 0.000 2.246 48 R HA 0.233 4.573 4.340 -0.000 0.000 0.332 48 R C -0.131 176.093 176.300 -0.126 0.000 0.974 48 R CA -0.504 55.558 56.100 -0.063 0.000 0.837 48 R CB 0.909 31.210 30.300 0.001 0.000 1.145 48 R HN 0.443 nan 8.270 nan 0.000 0.467 49 Y N 1.025 121.387 120.300 0.102 0.000 2.639 49 Y HA -0.155 4.395 4.550 -0.001 0.000 0.297 49 Y C 1.635 177.678 175.900 0.238 0.000 1.151 49 Y CA 0.601 58.792 58.100 0.152 0.000 1.335 49 Y CB -0.108 38.426 38.460 0.123 0.000 0.994 49 Y HN 0.555 nan 8.280 nan 0.000 0.548 50 N N -0.072 118.808 118.700 0.300 0.000 2.187 50 N HA 0.063 4.803 4.740 -0.000 0.000 0.212 50 N C 0.030 175.721 175.510 0.302 0.000 1.152 50 N CA -0.095 53.148 53.050 0.321 0.000 0.872 50 N CB 0.329 38.929 38.487 0.187 0.000 1.025 50 N HN 0.232 nan 8.380 nan 0.000 0.514 51 R N 0.459 121.063 120.500 0.172 0.000 2.589 51 R HA 0.604 4.943 4.340 -0.000 0.000 0.293 51 R C -1.547 174.684 176.300 -0.114 0.000 0.963 51 R CA -0.534 55.604 56.100 0.064 0.000 0.905 51 R CB 1.778 32.091 30.300 0.021 0.000 1.144 51 R HN -0.120 nan 8.270 nan 0.000 0.459 52 V N 4.343 124.135 119.914 -0.203 0.000 2.569 52 V HA 0.457 4.577 4.120 -0.000 0.000 0.301 52 V C -0.647 175.196 176.094 -0.418 0.000 1.044 52 V CA -0.847 61.192 62.300 -0.434 0.000 0.874 52 V CB 1.890 33.238 31.823 -0.792 0.000 1.002 52 V HN 0.770 nan 8.190 nan 0.000 0.424 53 R N 2.764 123.011 120.500 -0.421 0.000 2.393 53 R HA 0.779 5.119 4.340 -0.000 0.000 0.310 53 R C -1.197 174.763 176.300 -0.566 0.000 0.968 53 R CA -0.524 55.267 56.100 -0.514 0.000 0.867 53 R CB 2.179 32.164 30.300 -0.525 0.000 1.124 53 R HN 0.541 nan 8.270 nan 0.000 0.450 54 V N 4.934 124.452 119.914 -0.660 0.000 2.350 54 V HA 0.380 4.500 4.120 -0.000 0.000 0.285 54 V C -0.787 175.179 176.094 -0.212 0.000 1.014 54 V CA -0.703 61.375 62.300 -0.369 0.000 0.831 54 V CB 0.847 32.411 31.823 -0.431 0.000 1.000 54 V HN 0.556 nan 8.190 nan 0.000 0.433 55 F N 5.674 125.707 119.950 0.139 0.000 2.408 55 F HA 0.685 5.212 4.527 -0.000 0.000 0.344 55 F C 0.135 176.146 175.800 0.352 0.000 1.112 55 F CA -0.486 57.620 58.000 0.177 0.000 1.096 55 F CB 1.051 40.068 39.000 0.028 0.000 1.129 55 F HN 0.609 nan 8.300 nan 0.000 0.486 56 Y N 0.220 120.740 120.300 0.366 0.000 2.662 56 Y HA 0.529 5.079 4.550 -0.001 0.000 0.335 56 Y C -0.817 175.215 175.900 0.220 0.000 1.066 56 Y CA -1.958 56.301 58.100 0.264 0.000 1.116 56 Y CB 0.686 39.266 38.460 0.198 0.000 1.308 56 Y HN 0.460 nan 8.280 nan 0.000 0.502 57 N N 2.823 121.705 118.700 0.303 0.000 2.406 57 N HA 0.266 5.006 4.740 -0.000 0.000 0.251 57 N C -2.003 173.658 175.510 0.253 0.000 1.069 57 N CA -2.675 50.475 53.050 0.167 0.000 0.947 57 N CB 1.145 39.704 38.487 0.120 0.000 1.111 57 N HN 0.484 nan 8.380 nan 0.000 0.497 58 P HA -0.041 nan 4.420 nan 0.000 0.220 58 P C 1.102 178.497 177.300 0.159 0.000 1.148 58 P CA 0.916 64.129 63.100 0.189 0.000 0.803 58 P CB 0.151 31.884 31.700 0.055 0.000 0.782 59 G N -0.187 108.678 108.800 0.107 0.000 2.408 59 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 59 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 59 G C 1.476 176.423 174.900 0.078 0.000 1.156 59 G CA 1.560 46.706 45.100 0.077 0.000 0.793 59 G HN 0.435 nan 8.290 nan 0.000 0.535 60 T N -3.808 110.804 114.554 0.096 0.000 2.969 60 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 60 T C 1.088 175.836 174.700 0.081 0.000 1.021 60 T CA 0.683 62.828 62.100 0.074 0.000 1.003 60 T CB 0.055 68.960 68.868 0.061 0.000 1.040 60 T HN 0.205 nan 8.240 nan 0.000 0.492 61 N N -0.147 118.638 118.700 0.142 0.000 2.882 61 N HA -0.116 4.624 4.740 -0.000 0.000 0.249 61 N C -0.912 174.632 175.510 0.056 0.000 1.079 61 N CA 0.659 53.763 53.050 0.089 0.000 0.800 61 N CB -1.687 36.786 38.487 -0.023 0.000 1.124 61 N HN 0.457 nan 8.380 nan 0.000 0.557 62 V N 0.389 120.382 119.914 0.132 0.000 2.547 62 V HA 0.448 4.568 4.120 -0.000 0.000 0.299 62 V C 0.721 176.921 176.094 0.177 0.000 1.040 62 V CA -0.902 61.459 62.300 0.102 0.000 0.913 62 V CB 1.953 33.813 31.823 0.061 0.000 0.992 62 V HN -0.041 nan 8.190 nan 0.000 0.449 63 V N 5.292 125.301 119.914 0.159 0.000 2.479 63 V HA 0.154 4.273 4.120 -0.000 0.000 0.281 63 V C 0.930 177.091 176.094 0.112 0.000 1.031 63 V CA 0.014 62.444 62.300 0.216 0.000 1.038 63 V CB 0.788 32.744 31.823 0.222 0.000 0.981 63 V HN 1.090 nan 8.190 nan 0.000 0.478 64 N N 3.255 121.997 118.700 0.068 0.000 2.170 64 N HA 0.064 4.803 4.740 -0.000 0.000 0.222 64 N C 0.024 175.289 175.510 -0.408 0.000 1.218 64 N CA -0.260 52.691 53.050 -0.165 0.000 0.889 64 N CB 0.501 38.862 38.487 -0.211 0.000 1.083 64 N HN 0.703 nan 8.380 nan 0.000 0.520 65 H N -0.198 118.956 119.070 0.141 0.000 2.717 65 H HA 0.333 4.888 4.556 -0.001 0.000 0.366 65 H C -0.679 174.741 175.328 0.153 0.000 1.132 65 H CA -0.764 55.360 56.048 0.125 0.000 1.180 65 H CB 2.852 32.685 29.762 0.118 0.000 1.678 65 H HN -0.225 nan 8.280 nan 0.000 0.537 66 V N 5.162 125.216 119.914 0.234 0.000 2.446 66 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 66 V C -1.781 174.466 176.094 0.256 0.000 1.030 66 V CA -0.940 61.487 62.300 0.212 0.000 1.033 66 V CB 0.132 32.053 31.823 0.163 0.000 0.993 66 V HN 0.563 nan 8.190 nan 0.000 0.477 67 P HA 0.439 nan 4.420 nan 0.000 0.274 67 P C -1.023 176.472 177.300 0.325 0.000 1.231 67 P CA -0.074 63.157 63.100 0.219 0.000 0.790 67 P CB 0.671 32.481 31.700 0.184 0.000 0.951 68 H N -2.112 117.074 119.070 0.192 0.000 3.008 68 H HA 0.584 5.141 4.556 0.001 0.000 0.354 68 H C -1.152 174.206 175.328 0.051 0.000 1.252 68 H CA -1.249 54.883 56.048 0.140 0.000 1.117 68 H CB -0.051 29.729 29.762 0.030 0.000 1.857 68 H HN 0.016 nan 8.280 nan 0.000 0.547 69 V N 1.207 121.255 119.914 0.223 0.000 2.715 69 V HA 0.573 4.693 4.120 -0.000 0.000 0.299 69 V C 1.018 177.157 176.094 0.076 0.000 1.054 69 V CA 1.319 63.635 62.300 0.027 0.000 1.077 69 V CB 0.452 32.282 31.823 0.011 0.000 0.972 69 V HN 1.288 nan 8.190 nan 0.000 0.484 70 G N 0.000 108.745 108.800 -0.092 0.000 5.446 70 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 70 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 70 G CA 0.000 45.015 45.100 -0.142 0.000 0.502 70 G HN 0.000 nan 8.290 nan 0.000 0.925