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 3g74_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXSDTLYIKX DQAVEITKKQ VTVGDVAKLQ CKNKNITNRL KSXKLLEDTT DATA SEQUENCE XXXKRYIVSI XKIIEXADQT FQNVDIQNIG ETECVVEFKT P 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.583 177.584 -0.002 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 0 A CB 0.000 19.000 19.000 0.001 0.000 0.831 3 D N 1.677 122.048 120.400 -0.048 0.000 2.193 3 D HA 0.580 5.220 4.640 0.000 0.000 0.244 3 D C -0.720 175.519 176.300 -0.102 0.000 1.064 3 D CA 0.127 54.086 54.000 -0.069 0.000 0.845 3 D CB 1.717 42.462 40.800 -0.092 0.000 1.148 3 D HN 0.533 nan 8.370 nan 0.000 0.464 4 T N 2.335 116.817 114.554 -0.120 0.000 2.743 4 T HA 0.357 4.707 4.350 0.000 0.000 0.292 4 T C -0.003 174.510 174.700 -0.311 0.000 0.972 4 T CA -0.599 61.347 62.100 -0.256 0.000 0.967 4 T CB 0.680 69.357 68.868 -0.319 0.000 0.926 4 T HN 0.112 nan 8.240 nan 0.000 0.459 5 L N 4.608 125.636 121.223 -0.324 0.000 2.282 5 L HA 0.570 4.910 4.340 0.000 0.000 0.288 5 L C -1.604 175.085 176.870 -0.303 0.000 1.033 5 L CA -0.705 54.009 54.840 -0.211 0.000 0.807 5 L CB 0.437 42.423 42.059 -0.123 0.000 1.209 5 L HN 0.555 nan 8.230 nan 0.000 0.423 6 Y N 5.716 126.006 120.300 -0.016 0.000 2.328 6 Y HA 0.576 5.126 4.550 0.000 0.000 0.337 6 Y C -0.124 175.774 175.900 -0.003 0.000 0.966 6 Y CA -0.511 57.584 58.100 -0.007 0.000 1.136 6 Y CB 1.320 39.774 38.460 -0.010 0.000 1.170 6 Y HN 0.435 nan 8.280 nan 0.000 0.470 7 I N 4.227 124.868 120.570 0.119 0.000 2.377 7 I HA 0.421 4.591 4.170 0.000 0.000 0.293 7 I C -0.190 175.973 176.117 0.077 0.000 0.987 7 I CA -0.744 60.604 61.300 0.080 0.000 1.185 7 I CB 1.739 39.769 38.000 0.050 0.000 1.341 7 I HN 0.557 nan 8.210 nan 0.000 0.455 11 Q N 0.032 119.831 119.800 -0.002 0.000 2.062 11 Q HA 0.251 4.591 4.340 0.000 0.000 0.196 11 Q C -0.153 175.844 176.000 -0.005 0.000 0.967 11 Q CA 1.183 56.986 55.803 -0.001 0.000 0.832 11 Q CB 0.314 29.051 28.738 -0.000 0.000 0.899 11 Q HN 0.490 nan 8.270 nan 0.000 0.442 12 A N -0.069 122.744 122.820 -0.011 0.000 2.539 12 A HA 0.688 5.008 4.320 0.000 0.000 0.296 12 A C -1.678 175.887 177.584 -0.030 0.000 1.073 12 A CA -0.582 51.444 52.037 -0.019 0.000 0.700 12 A CB 2.375 21.366 19.000 -0.014 0.000 1.296 12 A HN 0.133 nan 8.150 nan 0.000 0.405 13 V N 0.668 120.551 119.914 -0.051 0.000 3.049 13 V HA 0.627 4.747 4.120 0.000 0.000 0.309 13 V C -1.213 174.823 176.094 -0.096 0.000 1.148 13 V CA -0.477 61.784 62.300 -0.066 0.000 0.990 13 V CB 2.208 33.988 31.823 -0.071 0.000 1.039 13 V HN 1.013 nan 8.190 nan 0.000 0.430 14 E N 3.595 123.744 120.200 -0.084 0.000 2.212 14 E HA 0.608 4.959 4.350 0.000 0.000 0.268 14 E C -1.333 175.207 176.600 -0.101 0.000 0.902 14 E CA -0.610 55.733 56.400 -0.097 0.000 0.779 14 E CB 2.783 32.455 29.700 -0.045 0.000 1.172 14 E HN 0.588 nan 8.360 nan 0.000 0.409 15 I N 0.384 120.874 120.570 -0.134 0.000 2.828 15 I HA 0.330 4.500 4.170 0.000 0.000 0.302 15 I C -0.019 176.097 176.117 -0.001 0.000 1.101 15 I CA -0.267 60.978 61.300 -0.091 0.000 1.031 15 I CB 2.291 40.196 38.000 -0.160 0.000 1.231 15 I HN 0.511 nan 8.210 nan 0.000 0.427 16 T N 1.114 115.683 114.554 0.026 0.000 3.231 16 T HA 0.492 4.842 4.350 0.000 0.000 0.292 16 T C 0.179 174.917 174.700 0.064 0.000 1.001 16 T CA -0.352 61.781 62.100 0.055 0.000 0.920 16 T CB -0.324 68.565 68.868 0.035 0.000 1.140 16 T HN 0.511 nan 8.240 nan 0.000 0.525 17 K N 0.639 121.083 120.400 0.073 0.000 2.443 17 K HA 0.554 4.874 4.320 0.000 0.000 0.251 17 K C 0.341 176.991 176.600 0.084 0.000 0.972 17 K CA -1.031 55.294 56.287 0.063 0.000 0.833 17 K CB 2.036 34.558 32.500 0.037 0.000 1.317 17 K HN -0.171 nan 8.250 nan 0.000 0.441 18 K N 0.374 120.807 120.400 0.056 0.000 2.081 18 K HA -0.305 4.015 4.320 0.000 0.000 0.222 18 K C 0.250 176.886 176.600 0.059 0.000 1.055 18 K CA 1.869 58.182 56.287 0.044 0.000 0.954 18 K CB -0.368 32.146 32.500 0.024 0.000 0.732 18 K HN 0.528 nan 8.250 nan 0.000 0.458 19 Q N -0.897 118.938 119.800 0.058 0.000 2.456 19 Q HA 0.607 4.947 4.340 0.000 0.000 0.283 19 Q C -1.352 174.682 176.000 0.057 0.000 1.084 19 Q CA -1.063 54.778 55.803 0.062 0.000 0.801 19 Q CB 2.148 30.905 28.738 0.031 0.000 1.434 19 Q HN -0.082 nan 8.270 nan 0.000 0.419 20 V N 0.994 120.941 119.914 0.056 0.000 2.435 20 V HA 0.662 4.782 4.120 0.000 0.000 0.290 20 V C -0.337 175.764 176.094 0.012 0.000 1.030 20 V CA -0.413 61.898 62.300 0.018 0.000 0.881 20 V CB 1.514 33.336 31.823 -0.002 0.000 0.983 20 V HN 0.900 nan 8.190 nan 0.000 0.445 21 T N 2.774 117.331 114.554 0.005 0.000 2.932 21 T HA 0.411 4.761 4.350 0.000 0.000 0.289 21 T C 1.001 175.707 174.700 0.010 0.000 1.039 21 T CA -0.346 61.760 62.100 0.010 0.000 1.024 21 T CB 1.985 70.860 68.868 0.012 0.000 1.090 21 T HN 0.287 nan 8.240 nan 0.000 0.496 22 V N 2.694 122.618 119.914 0.018 0.000 2.343 22 V HA -0.048 4.072 4.120 0.000 0.000 0.247 22 V C 2.710 178.817 176.094 0.020 0.000 1.051 22 V CA 2.456 64.769 62.300 0.023 0.000 1.036 22 V CB -1.033 30.813 31.823 0.037 0.000 0.654 22 V HN 1.066 nan 8.190 nan 0.000 0.451 23 G N -0.298 108.516 108.800 0.022 0.000 2.485 23 G HA2 -0.260 3.700 3.960 0.000 0.000 0.221 23 G HA3 -0.260 3.700 3.960 0.000 0.000 0.221 23 G C 1.080 175.985 174.900 0.007 0.000 1.115 23 G CA 1.102 46.212 45.100 0.017 0.000 0.751 23 G HN 0.539 nan 8.290 nan 0.000 0.567 24 D N -0.697 119.704 120.400 0.001 0.000 2.340 24 D HA 0.137 4.778 4.640 0.000 0.000 0.220 24 D C 1.533 177.822 176.300 -0.019 0.000 1.039 24 D CA 0.150 54.143 54.000 -0.011 0.000 0.866 24 D CB 1.119 41.907 40.800 -0.019 0.000 0.913 24 D HN 0.251 nan 8.370 nan 0.000 0.523 25 V N -0.714 119.195 119.914 -0.009 0.000 3.380 25 V HA 0.421 4.541 4.120 0.000 0.000 0.277 25 V C -0.431 175.664 176.094 0.001 0.000 1.590 25 V CA 0.272 62.566 62.300 -0.011 0.000 1.019 25 V CB 1.085 32.901 31.823 -0.013 0.000 0.828 25 V HN 0.128 nan 8.190 nan 0.000 0.427 26 A N 0.231 123.056 122.820 0.008 0.000 2.594 26 A HA 0.798 5.118 4.320 0.000 0.000 0.295 26 A C -1.286 176.309 177.584 0.018 0.000 1.071 26 A CA -0.619 51.428 52.037 0.016 0.000 0.685 26 A CB 1.810 20.825 19.000 0.025 0.000 1.285 26 A HN 0.044 nan 8.150 nan 0.000 0.405 27 K N 0.652 121.065 120.400 0.021 0.000 2.183 27 K HA 0.750 5.070 4.320 0.000 0.000 0.274 27 K C -1.164 175.457 176.600 0.035 0.000 1.009 27 K CA 0.073 56.373 56.287 0.021 0.000 0.888 27 K CB 0.811 33.320 32.500 0.015 0.000 1.078 27 K HN 0.577 nan 8.250 nan 0.000 0.459 28 L N 2.807 124.052 121.223 0.036 0.000 2.362 28 L HA 0.521 4.861 4.340 0.000 0.000 0.271 28 L C -0.855 176.046 176.870 0.053 0.000 1.002 28 L CA -1.094 53.776 54.840 0.050 0.000 0.818 28 L CB 2.129 44.212 42.059 0.040 0.000 1.298 28 L HN 0.527 nan 8.230 nan 0.000 0.420 29 Q N 2.187 122.043 119.800 0.094 0.000 2.315 29 Q HA 0.627 4.967 4.340 0.000 0.000 0.273 29 Q C -1.726 174.369 176.000 0.158 0.000 1.053 29 Q CA -0.411 55.452 55.803 0.100 0.000 0.817 29 Q CB 2.301 31.076 28.738 0.062 0.000 1.326 29 Q HN 0.684 nan 8.270 nan 0.000 0.423 30 C N 4.433 123.784 119.300 0.085 0.000 3.006 30 C HA 0.445 4.905 4.460 0.000 0.000 0.359 30 C C 0.886 175.892 174.990 0.026 0.000 1.103 30 C CA -0.538 58.514 59.018 0.057 0.000 1.286 30 C CB 1.406 29.124 27.740 -0.037 0.000 1.694 30 C HN 1.138 nan 8.230 nan 0.000 0.511 31 K N 2.163 122.584 120.400 0.035 0.000 2.063 31 K HA -0.143 4.177 4.320 0.000 0.000 0.208 31 K C 0.797 177.388 176.600 -0.015 0.000 1.048 31 K CA 1.414 57.709 56.287 0.012 0.000 0.928 31 K CB -0.095 32.418 32.500 0.021 0.000 0.713 31 K HN 0.680 nan 8.250 nan 0.000 0.442 32 N N 1.669 120.346 118.700 -0.037 0.000 2.421 32 N HA -0.029 4.711 4.740 0.000 0.000 0.260 32 N C 0.156 175.623 175.510 -0.071 0.000 1.173 32 N CA 0.285 53.300 53.050 -0.058 0.000 0.960 32 N CB 0.699 39.137 38.487 -0.083 0.000 1.273 32 N HN -0.027 nan 8.380 nan 0.000 0.497 33 K N 2.454 122.827 120.400 -0.046 0.000 2.360 33 K HA -0.089 4.232 4.320 0.000 0.000 0.201 33 K C 0.778 177.347 176.600 -0.051 0.000 1.046 33 K CA 0.548 56.811 56.287 -0.041 0.000 0.940 33 K CB 0.031 32.519 32.500 -0.021 0.000 0.748 33 K HN 0.604 nan 8.250 nan 0.000 0.465 34 N N 1.047 119.710 118.700 -0.063 0.000 2.084 34 N HA -0.112 4.628 4.740 0.000 0.000 0.190 34 N C 2.050 177.502 175.510 -0.097 0.000 1.030 34 N CA 0.995 54.014 53.050 -0.051 0.000 0.849 34 N CB -0.200 38.266 38.487 -0.034 0.000 1.012 34 N HN 0.185 nan 8.380 nan 0.000 0.423 35 I N 1.350 121.756 120.570 -0.275 0.000 2.179 35 I HA -0.265 3.905 4.170 0.000 0.000 0.242 35 I C 2.542 178.448 176.117 -0.352 0.000 1.088 35 I CA 1.480 62.362 61.300 -0.697 0.000 1.357 35 I CB -0.536 36.917 38.000 -0.913 0.000 1.051 35 I HN 0.276 nan 8.210 nan 0.000 0.409 36 T N -1.385 113.063 114.554 -0.176 0.000 2.708 36 T HA -0.142 4.208 4.350 0.000 0.000 0.266 36 T C 1.796 176.511 174.700 0.025 0.000 1.037 36 T CA 1.354 63.428 62.100 -0.044 0.000 1.146 36 T CB -0.549 68.302 68.868 -0.028 0.000 0.865 36 T HN 0.185 nan 8.240 nan 0.000 0.435 37 N N 1.299 120.008 118.700 0.015 0.000 2.104 37 N HA -0.047 4.693 4.740 0.000 0.000 0.190 37 N C 2.051 177.611 175.510 0.083 0.000 1.024 37 N CA 1.264 54.338 53.050 0.040 0.000 0.853 37 N CB -0.419 38.083 38.487 0.025 0.000 1.008 37 N HN 0.449 nan 8.380 nan 0.000 0.424 38 R N 0.056 120.641 120.500 0.142 0.000 2.075 38 R HA 0.002 4.343 4.340 0.000 0.000 0.232 38 R C 2.050 178.490 176.300 0.232 0.000 1.126 38 R CA 0.744 56.975 56.100 0.219 0.000 0.963 38 R CB -0.365 30.164 30.300 0.381 0.000 0.858 38 R HN 0.142 nan 8.270 nan 0.000 0.435 39 L N 1.405 122.826 121.223 0.330 0.000 2.044 39 L HA -0.087 4.253 4.340 0.000 0.000 0.205 39 L C 2.033 178.979 176.870 0.126 0.000 1.075 39 L CA 1.870 56.869 54.840 0.264 0.000 0.747 39 L CB -0.553 41.717 42.059 0.352 0.000 0.903 39 L HN 0.127 nan 8.230 nan 0.000 0.435 40 K N -0.043 120.416 120.400 0.098 0.000 2.360 40 K HA -0.070 4.250 4.320 0.000 0.000 0.201 40 K C 0.612 177.239 176.600 0.045 0.000 1.046 40 K CA 0.964 57.287 56.287 0.060 0.000 0.940 40 K CB -0.266 32.261 32.500 0.045 0.000 0.748 40 K HN 0.582 nan 8.250 nan 0.000 0.465 44 L N 2.761 123.987 121.223 0.006 0.000 2.688 44 L HA 0.560 4.900 4.340 0.000 0.000 0.216 44 L C -0.789 176.086 176.870 0.009 0.000 1.036 44 L CA 0.500 55.344 54.840 0.008 0.000 0.906 44 L CB 0.711 42.777 42.059 0.011 0.000 1.501 44 L HN 0.673 nan 8.230 nan 0.000 0.489 45 L N -1.262 119.970 121.223 0.016 0.000 2.869 45 L HA 0.526 4.866 4.340 0.000 0.000 0.265 45 L C -1.863 175.030 176.870 0.039 0.000 1.011 45 L CA -0.193 54.656 54.840 0.014 0.000 0.913 45 L CB 2.032 44.113 42.059 0.036 0.000 1.490 45 L HN 0.100 nan 8.230 nan 0.000 0.410 46 E N 0.415 120.596 120.200 -0.033 0.000 2.401 46 E HA 0.240 4.590 4.350 0.000 0.000 0.283 46 E C -2.195 174.156 176.600 -0.415 0.000 1.053 46 E CA -0.727 55.607 56.400 -0.109 0.000 0.842 46 E CB 1.590 31.240 29.700 -0.082 0.000 1.222 46 E HN 0.619 nan 8.360 nan 0.000 0.429 47 D N 1.378 121.352 120.400 -0.710 0.000 2.359 47 D HA 0.085 4.725 4.640 0.000 0.000 0.230 47 D C 0.604 176.688 176.300 -0.360 0.000 1.118 47 D CA -0.470 53.079 54.000 -0.752 0.000 0.844 47 D CB 1.219 41.400 40.800 -1.032 0.000 1.059 47 D HN 0.443 nan 8.370 nan 0.000 0.493 48 T N -0.661 113.764 114.554 -0.215 0.000 3.069 48 T HA 0.157 4.507 4.350 0.000 0.000 0.252 48 T C 0.595 175.274 174.700 -0.036 0.000 1.053 48 T CA 0.081 62.119 62.100 -0.105 0.000 0.964 48 T CB -0.024 68.799 68.868 -0.076 0.000 1.005 48 T HN 0.383 nan 8.240 nan 0.000 0.532 54 R N 0.801 121.304 120.500 0.004 0.000 2.346 54 R HA 0.586 4.926 4.340 0.000 0.000 0.311 54 R C -0.672 175.593 176.300 -0.058 0.000 0.983 54 R CA -0.563 55.600 56.100 0.105 0.000 0.880 54 R CB 0.733 31.072 30.300 0.065 0.000 1.100 54 R HN 0.403 nan 8.270 nan 0.000 0.453 55 Y N 1.823 122.220 120.300 0.163 0.000 2.699 55 Y HA 0.617 5.167 4.550 0.000 0.000 0.326 55 Y C 0.099 176.039 175.900 0.067 0.000 1.141 55 Y CA -1.152 57.031 58.100 0.138 0.000 1.246 55 Y CB 1.812 40.418 38.460 0.243 0.000 1.426 55 Y HN 0.581 nan 8.280 nan 0.000 0.559 56 I N 0.560 121.290 120.570 0.268 0.000 2.692 56 I HA 0.593 4.763 4.170 0.000 0.000 0.293 56 I C -2.000 174.192 176.117 0.124 0.000 1.200 56 I CA -0.643 60.738 61.300 0.135 0.000 1.036 56 I CB 1.490 39.538 38.000 0.081 0.000 1.258 56 I HN 0.289 nan 8.210 nan 0.000 0.421 57 V N 5.376 125.335 119.914 0.076 0.000 2.604 57 V HA 0.549 4.669 4.120 0.000 0.000 0.305 57 V C -0.047 176.071 176.094 0.040 0.000 1.043 57 V CA -0.626 61.708 62.300 0.056 0.000 0.888 57 V CB 1.641 33.487 31.823 0.038 0.000 0.995 57 V HN 0.752 nan 8.190 nan 0.000 0.429 58 S N 3.082 118.804 115.700 0.036 0.000 2.541 58 S HA 0.611 5.082 4.470 0.000 0.000 0.283 58 S C -0.113 174.501 174.600 0.024 0.000 1.196 58 S CA -0.446 57.771 58.200 0.028 0.000 1.062 58 S CB 1.027 64.243 63.200 0.027 0.000 1.009 58 S HN 0.612 nan 8.310 nan 0.000 0.502 62 I N 1.914 122.496 120.570 0.019 0.000 2.252 62 I HA -0.195 3.975 4.170 0.000 0.000 0.245 62 I C 2.087 178.222 176.117 0.030 0.000 1.102 62 I CA 1.391 62.706 61.300 0.026 0.000 1.385 62 I CB -0.166 37.853 38.000 0.032 0.000 1.064 62 I HN 0.216 nan 8.210 nan 0.000 0.414 63 I N 0.072 120.658 120.570 0.026 0.000 2.208 63 I HA -0.230 3.940 4.170 0.000 0.000 0.245 63 I C 1.717 177.845 176.117 0.019 0.000 1.097 63 I CA 0.938 62.253 61.300 0.026 0.000 1.363 63 I CB -0.374 37.636 38.000 0.017 0.000 1.051 63 I HN 0.276 nan 8.210 nan 0.000 0.413 67 D N 0.608 121.021 120.400 0.022 0.000 2.224 67 D HA -0.030 4.610 4.640 0.000 0.000 0.205 67 D C 1.737 178.021 176.300 -0.027 0.000 0.965 67 D CA 1.178 55.186 54.000 0.014 0.000 0.852 67 D CB 0.044 40.850 40.800 0.010 0.000 0.947 67 D HN 0.630 nan 8.370 nan 0.000 0.494 68 Q N -0.770 118.990 119.800 -0.067 0.000 2.392 68 Q HA 0.027 4.368 4.340 0.000 0.000 0.203 68 Q C 1.652 177.566 176.000 -0.143 0.000 0.917 68 Q CA 0.711 56.465 55.803 -0.082 0.000 0.939 68 Q CB 0.772 29.469 28.738 -0.069 0.000 1.063 68 Q HN 0.298 nan 8.270 nan 0.000 0.516 69 T N -1.690 112.710 114.554 -0.258 0.000 3.156 69 T HA 0.104 4.454 4.350 0.000 0.000 0.236 69 T C 0.388 174.880 174.700 -0.346 0.000 0.978 69 T CA -0.154 61.694 62.100 -0.420 0.000 1.240 69 T CB -0.091 68.347 68.868 -0.718 0.000 0.951 69 T HN -0.052 nan 8.240 nan 0.000 0.420 70 F N 2.284 122.229 119.950 -0.007 0.000 2.378 70 F HA 0.656 5.183 4.527 0.000 0.000 0.319 70 F C 0.797 176.592 175.800 -0.010 0.000 1.155 70 F CA -0.947 57.048 58.000 -0.008 0.000 1.157 70 F CB 0.570 39.564 39.000 -0.010 0.000 1.252 70 F HN 0.309 nan 8.300 nan 0.000 0.550 71 Q N 0.057 119.972 119.800 0.191 0.000 2.495 71 Q HA 0.291 4.631 4.340 0.000 0.000 0.283 71 Q C -0.407 175.641 176.000 0.080 0.000 1.097 71 Q CA -0.928 54.938 55.803 0.106 0.000 0.836 71 Q CB 1.534 30.307 28.738 0.059 0.000 1.426 71 Q HN 0.663 nan 8.270 nan 0.000 0.459 72 N N 0.111 118.839 118.700 0.045 0.000 2.707 72 N HA -0.157 4.583 4.740 0.000 0.000 0.253 72 N C -1.878 173.636 175.510 0.006 0.000 0.998 72 N CA 0.562 53.624 53.050 0.020 0.000 0.751 72 N CB -0.840 37.653 38.487 0.011 0.000 0.920 72 N HN 0.244 nan 8.380 nan 0.000 0.539 73 V N 0.867 120.792 119.914 0.020 0.000 2.378 73 V HA 0.290 4.410 4.120 0.000 0.000 0.288 73 V C -0.094 175.988 176.094 -0.021 0.000 1.016 73 V CA -0.981 61.312 62.300 -0.012 0.000 0.840 73 V CB 1.877 33.709 31.823 0.016 0.000 0.994 73 V HN 0.081 nan 8.190 nan 0.000 0.431 74 D N 4.887 125.250 120.400 -0.061 0.000 2.249 74 D HA 0.488 5.128 4.640 0.000 0.000 0.246 74 D C -0.187 176.041 176.300 -0.121 0.000 1.114 74 D CA 0.055 54.010 54.000 -0.076 0.000 0.854 74 D CB 2.195 42.943 40.800 -0.087 0.000 1.132 74 D HN 0.337 nan 8.370 nan 0.000 0.461 75 I N 1.909 122.424 120.570 -0.091 0.000 2.385 75 I HA 0.124 4.294 4.170 0.000 0.000 0.294 75 I C 0.132 176.171 176.117 -0.131 0.000 0.988 75 I CA -0.502 60.732 61.300 -0.110 0.000 1.265 75 I CB 1.334 39.310 38.000 -0.040 0.000 1.388 75 I HN 0.043 nan 8.210 nan 0.000 0.480 76 Q N 6.015 125.701 119.800 -0.189 0.000 2.339 76 Q HA 0.269 4.610 4.340 0.000 0.000 0.268 76 Q C -0.738 175.258 176.000 -0.007 0.000 1.027 76 Q CA -0.349 55.377 55.803 -0.128 0.000 0.759 76 Q CB 1.153 29.714 28.738 -0.295 0.000 1.244 76 Q HN 0.532 nan 8.270 nan 0.000 0.464 77 N N 4.328 123.040 118.700 0.021 0.000 2.422 77 N HA 0.155 4.895 4.740 0.000 0.000 0.264 77 N C -0.090 175.459 175.510 0.064 0.000 1.063 77 N CA 0.130 53.206 53.050 0.043 0.000 0.959 77 N CB 0.753 39.256 38.487 0.027 0.000 1.087 77 N HN 0.659 nan 8.380 nan 0.000 0.483 78 I N 2.615 123.231 120.570 0.077 0.000 3.616 78 I HA 0.206 4.376 4.170 0.000 0.000 0.296 78 I C 1.455 177.597 176.117 0.042 0.000 1.226 78 I CA 0.203 61.545 61.300 0.069 0.000 1.394 78 I CB 0.206 38.257 38.000 0.084 0.000 1.171 78 I HN 0.583 nan 8.210 nan 0.000 0.442 79 G N -0.651 108.172 108.800 0.037 0.000 2.945 79 G HA2 0.266 4.226 3.960 0.000 0.000 0.156 79 G HA3 0.266 4.226 3.960 0.000 0.000 0.156 79 G C -0.220 174.693 174.900 0.021 0.000 1.375 79 G CA -0.320 44.795 45.100 0.025 0.000 1.039 79 G HN -0.052 nan 8.290 nan 0.000 0.586 80 E N -0.157 120.053 120.200 0.017 0.000 2.409 80 E HA 0.147 4.497 4.350 0.000 0.000 0.257 80 E C 1.162 177.772 176.600 0.017 0.000 1.150 80 E CA 0.588 56.997 56.400 0.015 0.000 0.942 80 E CB 0.998 30.705 29.700 0.011 0.000 0.979 80 E HN 0.541 nan 8.360 nan 0.000 0.447 81 T N -2.406 112.157 114.554 0.016 0.000 3.044 81 T HA 0.152 4.502 4.350 0.000 0.000 0.260 81 T C 0.129 174.839 174.700 0.017 0.000 1.019 81 T CA -0.213 61.897 62.100 0.017 0.000 0.921 81 T CB 0.498 69.375 68.868 0.015 0.000 1.053 81 T HN 0.198 nan 8.240 nan 0.000 0.533 82 E N 0.323 120.532 120.200 0.016 0.000 2.321 82 E HA 0.497 4.847 4.350 0.000 0.000 0.278 82 E C -1.648 174.961 176.600 0.016 0.000 0.902 82 E CA -0.602 55.809 56.400 0.018 0.000 0.758 82 E CB 1.948 31.658 29.700 0.017 0.000 1.213 82 E HN 0.239 nan 8.360 nan 0.000 0.426 83 C N 2.092 121.403 119.300 0.018 0.000 2.626 83 C HA 0.646 5.107 4.460 0.000 0.000 0.310 83 C C -0.862 174.138 174.990 0.017 0.000 1.191 83 C CA -0.336 58.689 59.018 0.011 0.000 1.517 83 C CB 0.945 28.688 27.740 0.004 0.000 2.102 83 C HN 0.504 nan 8.230 nan 0.000 0.479 84 V N 6.079 125.996 119.914 0.005 0.000 2.311 84 V HA 0.358 4.478 4.120 0.000 0.000 0.275 84 V C 0.003 176.084 176.094 -0.022 0.000 1.022 84 V CA -0.374 61.933 62.300 0.012 0.000 0.830 84 V CB 1.130 32.957 31.823 0.008 0.000 1.012 84 V HN 0.713 nan 8.190 nan 0.000 0.452 85 V N 5.312 125.210 119.914 -0.028 0.000 2.385 85 V HA 0.323 4.443 4.120 0.000 0.000 0.269 85 V C 0.263 176.226 176.094 -0.219 0.000 1.043 85 V CA -0.332 61.857 62.300 -0.184 0.000 0.906 85 V CB 1.121 32.781 31.823 -0.272 0.000 0.995 85 V HN 0.883 nan 8.190 nan 0.000 0.467 86 E N 4.700 124.756 120.200 -0.239 0.000 2.145 86 E HA 0.462 4.812 4.350 0.000 0.000 0.270 86 E C -1.079 175.408 176.600 -0.190 0.000 0.906 86 E CA -0.406 55.932 56.400 -0.103 0.000 0.761 86 E CB 1.648 31.348 29.700 0.001 0.000 1.116 86 E HN 0.523 nan 8.360 nan 0.000 0.408 87 F N 2.145 122.135 119.950 0.068 0.000 2.380 87 F HA 0.435 4.962 4.527 0.000 0.000 0.325 87 F C 0.864 176.685 175.800 0.035 0.000 1.136 87 F CA -0.195 57.832 58.000 0.045 0.000 1.171 87 F CB 0.708 39.736 39.000 0.046 0.000 1.230 87 F HN 0.088 nan 8.300 nan 0.000 0.554 88 K N 0.018 120.542 120.400 0.207 0.000 2.555 88 K HA 0.540 4.860 4.320 0.000 0.000 0.279 88 K C -1.105 175.562 176.600 0.112 0.000 0.986 88 K CA -0.574 55.792 56.287 0.131 0.000 0.880 88 K CB 2.260 34.806 32.500 0.077 0.000 1.474 88 K HN 0.804 nan 8.250 nan 0.000 0.433 89 T N -1.205 113.395 114.554 0.077 0.000 2.841 89 T HA 0.659 5.009 4.350 0.000 0.000 0.296 89 T C -2.282 172.442 174.700 0.039 0.000 1.166 89 T CA -1.134 61.001 62.100 0.058 0.000 1.007 89 T CB 1.265 70.164 68.868 0.051 0.000 1.253 89 T HN 0.444 nan 8.240 nan 0.000 0.511 90 P HA 0.000 nan 4.420 nan 0.000 0.216 90 P CA 0.000 63.117 63.100 0.028 0.000 0.800 90 P CB 0.000 31.712 31.700 0.020 0.000 0.726