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 2oyy_1_G DATA FIRST_RESID 1 DATA SEQUENCE TWLPTLVTAT PQEGFDLAVK LSRIAVKKTQ PDAQVRDTLR AVYEKDANAL DATA SEQUENCE IAVSAVVATH FQTIAAANDY W 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 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.697 174.700 -0.005 0.000 0.000 1 T CA 0.000 62.079 62.100 -0.034 0.000 0.000 1 T CB 0.000 68.828 68.868 -0.067 0.000 0.000 2 W N 2.605 123.902 121.300 -0.006 0.000 2.812 2 W HA 0.506 5.166 4.660 0.000 0.000 0.263 2 W C -0.398 176.115 176.519 -0.010 0.000 1.284 2 W CA -0.066 57.274 57.345 -0.008 0.000 1.430 2 W CB 0.088 29.542 29.460 -0.010 0.000 1.088 2 W HN 0.463 nan 8.180 nan 0.000 0.623 3 L N 4.000 124.773 121.223 -0.750 0.000 2.401 3 L HA 0.370 4.710 4.340 0.000 0.000 0.263 3 L C -1.139 175.486 176.870 -0.409 0.000 1.004 3 L CA -1.515 52.967 54.840 -0.597 0.000 0.881 3 L CB 1.153 42.605 42.059 -1.011 0.000 1.219 3 L HN -0.340 nan 8.230 nan 0.000 0.441 4 P HA 0.168 nan 4.420 nan 0.000 0.216 4 P C 0.011 177.241 177.300 -0.118 0.000 1.154 4 P CA 0.640 63.653 63.100 -0.146 0.000 0.857 4 P CB 0.336 31.987 31.700 -0.082 0.000 0.787 5 T N -3.490 111.011 114.554 -0.089 0.000 2.778 5 T HA 0.531 4.881 4.350 0.000 0.000 0.293 5 T C 0.547 175.213 174.700 -0.056 0.000 1.144 5 T CA -0.750 61.308 62.100 -0.071 0.000 1.010 5 T CB 1.130 69.971 68.868 -0.046 0.000 1.325 5 T HN -0.131 nan 8.240 nan 0.000 0.515 6 L N 0.257 121.449 121.223 -0.051 0.000 2.616 6 L HA 0.332 4.672 4.340 0.000 0.000 0.229 6 L C 0.221 177.081 176.870 -0.017 0.000 1.110 6 L CA -0.201 54.619 54.840 -0.032 0.000 0.884 6 L CB 0.600 42.624 42.059 -0.058 0.000 1.115 6 L HN 0.432 nan 8.230 nan 0.000 0.481 7 V N 0.719 120.617 119.914 -0.025 0.000 2.470 7 V HA 0.104 4.225 4.120 0.000 0.000 0.276 7 V C 0.374 176.515 176.094 0.078 0.000 1.040 7 V CA 0.449 62.740 62.300 -0.014 0.000 1.008 7 V CB 0.794 32.596 31.823 -0.035 0.000 0.990 7 V HN 0.121 nan 8.190 nan 0.000 0.477 8 T N 4.289 118.955 114.554 0.187 0.000 2.856 8 T HA 0.524 4.874 4.350 0.000 0.000 0.283 8 T C 1.120 176.077 174.700 0.428 0.000 1.008 8 T CA 0.298 62.593 62.100 0.325 0.000 0.997 8 T CB 1.930 71.092 68.868 0.491 0.000 0.992 8 T HN 0.755 nan 8.240 nan 0.000 0.454 9 A N 2.846 125.822 122.820 0.259 0.000 1.851 9 A HA 0.058 4.378 4.320 0.000 0.000 0.216 9 A C 1.363 179.079 177.584 0.221 0.000 1.195 9 A CA 1.801 53.965 52.037 0.211 0.000 0.622 9 A CB -0.730 18.335 19.000 0.108 0.000 0.831 9 A HN 0.841 nan 8.150 nan 0.000 0.444 10 T N -5.754 108.817 114.554 0.028 0.000 2.893 10 T HA 0.551 4.901 4.350 0.000 0.000 0.291 10 T C -2.360 171.841 174.700 -0.832 0.000 1.028 10 T CA -1.739 60.158 62.100 -0.339 0.000 0.995 10 T CB 2.057 70.813 68.868 -0.187 0.000 1.051 10 T HN -0.066 nan 8.240 nan 0.000 0.470 11 P HA -0.206 nan 4.420 nan 0.000 0.218 11 P C 1.519 178.490 177.300 -0.548 0.000 1.150 11 P CA 1.254 63.358 63.100 -1.659 0.000 0.841 11 P CB 0.173 31.373 31.700 -0.834 0.000 0.784 12 Q N -0.042 119.553 119.800 -0.343 0.000 2.046 12 Q HA -0.199 4.142 4.340 0.000 0.000 0.200 12 Q C 2.037 178.014 176.000 -0.039 0.000 0.975 12 Q CA 1.573 57.285 55.803 -0.153 0.000 0.836 12 Q CB -0.357 28.299 28.738 -0.137 0.000 0.896 12 Q HN 0.274 nan 8.270 nan 0.000 0.428 13 E N -0.624 119.549 120.200 -0.044 0.000 2.204 13 E HA -0.154 4.196 4.350 0.000 0.000 0.195 13 E C 1.823 178.509 176.600 0.144 0.000 0.990 13 E CA 0.726 57.157 56.400 0.052 0.000 0.821 13 E CB -0.197 29.540 29.700 0.061 0.000 0.750 13 E HN 0.585 nan 8.360 nan 0.000 0.477 14 G N 0.762 109.657 108.800 0.159 0.000 2.422 14 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 14 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 14 G C 1.328 176.533 174.900 0.508 0.000 1.146 14 G CA 0.343 45.723 45.100 0.467 0.000 0.769 14 G HN 0.228 nan 8.290 nan 0.000 0.547 15 F N 1.782 121.790 119.950 0.096 0.000 2.146 15 F HA -0.013 4.514 4.527 0.000 0.000 0.298 15 F C 2.360 178.147 175.800 -0.021 0.000 1.096 15 F CA 1.686 59.582 58.000 -0.173 0.000 1.275 15 F CB 0.073 38.814 39.000 -0.432 0.000 1.008 15 F HN 0.077 nan 8.300 nan 0.000 0.480 16 D N 0.385 120.896 120.400 0.185 0.000 2.117 16 D HA -0.189 4.451 4.640 0.000 0.000 0.197 16 D C 2.246 178.577 176.300 0.052 0.000 0.987 16 D CA 1.228 55.296 54.000 0.113 0.000 0.829 16 D CB -0.587 40.279 40.800 0.109 0.000 0.961 16 D HN 0.291 nan 8.370 nan 0.000 0.460 17 L N 1.172 122.447 121.223 0.087 0.000 2.127 17 L HA -0.095 4.246 4.340 0.000 0.000 0.211 17 L C 2.110 178.989 176.870 0.014 0.000 1.089 17 L CA 1.503 56.388 54.840 0.075 0.000 0.757 17 L CB -0.607 41.526 42.059 0.124 0.000 0.899 17 L HN -0.059 nan 8.230 nan 0.000 0.434 18 A N -1.740 121.080 122.820 0.000 0.000 2.067 18 A HA -0.010 4.310 4.320 0.000 0.000 0.217 18 A C 2.106 179.601 177.584 -0.148 0.000 1.156 18 A CA 1.339 53.346 52.037 -0.051 0.000 0.683 18 A CB -0.614 18.378 19.000 -0.014 0.000 0.808 18 A HN 0.297 nan 8.150 nan 0.000 0.455 19 V N -0.166 119.644 119.914 -0.174 0.000 2.535 19 V HA -0.146 3.974 4.120 0.000 0.000 0.246 19 V C 2.335 178.392 176.094 -0.062 0.000 1.045 19 V CA 1.959 64.189 62.300 -0.116 0.000 1.058 19 V CB -0.582 31.211 31.823 -0.050 0.000 0.689 19 V HN 0.600 nan 8.190 nan 0.000 0.461 20 K N 0.543 120.914 120.400 -0.048 0.000 1.973 20 K HA -0.122 4.199 4.320 0.000 0.000 0.212 20 K C 2.170 178.718 176.600 -0.088 0.000 1.047 20 K CA 1.622 57.890 56.287 -0.031 0.000 0.937 20 K CB -0.354 32.163 32.500 0.027 0.000 0.721 20 K HN 0.311 nan 8.250 nan 0.000 0.440 21 L N 1.019 122.145 121.223 -0.162 0.000 2.151 21 L HA -0.263 4.077 4.340 0.000 0.000 0.215 21 L C 2.313 178.994 176.870 -0.314 0.000 1.084 21 L CA 1.317 55.948 54.840 -0.349 0.000 0.764 21 L CB -0.378 41.167 42.059 -0.856 0.000 0.891 21 L HN 0.262 nan 8.230 nan 0.000 0.435 22 S N -0.895 114.707 115.700 -0.165 0.000 2.414 22 S HA -0.043 4.427 4.470 0.000 0.000 0.227 22 S C 1.969 176.555 174.600 -0.024 0.000 1.022 22 S CA 0.738 58.957 58.200 0.031 0.000 0.958 22 S CB -0.009 63.232 63.200 0.068 0.000 0.797 22 S HN 0.442 nan 8.310 nan 0.000 0.493 23 R N 0.740 121.204 120.500 -0.061 0.000 2.090 23 R HA 0.156 4.496 4.340 0.000 0.000 0.219 23 R C 2.460 178.690 176.300 -0.116 0.000 1.100 23 R CA 1.030 57.089 56.100 -0.069 0.000 0.991 23 R CB -0.636 29.636 30.300 -0.047 0.000 0.893 23 R HN 0.479 nan 8.270 nan 0.000 0.443 24 I N 0.509 120.975 120.570 -0.173 0.000 2.264 24 I HA -0.169 4.002 4.170 0.000 0.000 0.248 24 I C 2.213 178.177 176.117 -0.256 0.000 1.111 24 I CA 1.682 62.796 61.300 -0.311 0.000 1.382 24 I CB -0.360 37.291 38.000 -0.580 0.000 1.060 24 I HN 0.033 nan 8.210 nan 0.000 0.418 25 A N 0.587 123.321 122.820 -0.144 0.000 1.940 25 A HA -0.119 4.202 4.320 0.000 0.000 0.219 25 A C 2.374 179.913 177.584 -0.075 0.000 1.176 25 A CA 2.325 54.319 52.037 -0.071 0.000 0.631 25 A CB -1.337 17.673 19.000 0.016 0.000 0.814 25 A HN 0.407 nan 8.150 nan 0.000 0.446 26 V N -0.021 119.845 119.914 -0.080 0.000 2.379 26 V HA -0.235 3.886 4.120 0.000 0.000 0.245 26 V C 2.500 178.544 176.094 -0.083 0.000 1.044 26 V CA 2.282 64.536 62.300 -0.076 0.000 1.036 26 V CB -0.628 31.146 31.823 -0.082 0.000 0.664 26 V HN 0.692 nan 8.190 nan 0.000 0.453 27 K N 0.323 120.656 120.400 -0.111 0.000 2.032 27 K HA -0.242 4.078 4.320 0.000 0.000 0.209 27 K C 2.250 178.779 176.600 -0.119 0.000 1.048 27 K CA 1.775 57.990 56.287 -0.120 0.000 0.927 27 K CB -0.149 32.250 32.500 -0.168 0.000 0.712 27 K HN 0.358 nan 8.250 nan 0.000 0.441 28 K N -0.376 119.938 120.400 -0.144 0.000 2.057 28 K HA -0.120 4.200 4.320 0.000 0.000 0.207 28 K C 2.219 178.779 176.600 -0.066 0.000 1.049 28 K CA 1.888 58.106 56.287 -0.114 0.000 0.931 28 K CB -0.170 32.259 32.500 -0.119 0.000 0.714 28 K HN 0.457 nan 8.250 nan 0.000 0.440 29 T N -1.822 112.698 114.554 -0.057 0.000 3.014 29 T HA -0.090 4.260 4.350 0.000 0.000 0.263 29 T C 0.949 175.628 174.700 -0.034 0.000 1.078 29 T CA 0.500 62.578 62.100 -0.037 0.000 1.135 29 T CB 0.267 69.117 68.868 -0.031 0.000 0.895 29 T HN -0.091 nan 8.240 nan 0.000 0.480 30 Q N 1.739 121.514 119.800 -0.041 0.000 2.771 30 Q HA 0.392 4.732 4.340 0.000 0.000 0.247 30 Q C -2.561 173.417 176.000 -0.037 0.000 0.986 30 Q CA -2.520 53.263 55.803 -0.032 0.000 0.713 30 Q CB 2.118 30.840 28.738 -0.027 0.000 1.241 30 Q HN 0.175 nan 8.270 nan 0.000 0.488 31 P HA 0.062 nan 4.420 nan 0.000 0.255 31 P C -0.181 177.103 177.300 -0.026 0.000 1.248 31 P CA 0.059 63.136 63.100 -0.038 0.000 0.807 31 P CB 0.359 32.037 31.700 -0.036 0.000 1.150 32 D N 1.057 121.446 120.400 -0.019 0.000 2.455 32 D HA 0.155 4.795 4.640 0.000 0.000 0.234 32 D C 1.328 177.621 176.300 -0.010 0.000 1.224 32 D CA -0.098 53.895 54.000 -0.012 0.000 0.999 32 D CB 0.236 41.032 40.800 -0.008 0.000 1.072 32 D HN -0.050 nan 8.370 nan 0.000 0.514 33 A N 3.648 126.460 122.820 -0.013 0.000 2.204 33 A HA -0.261 4.060 4.320 0.000 0.000 0.220 33 A C 1.950 179.532 177.584 -0.003 0.000 1.165 33 A CA 1.827 53.858 52.037 -0.010 0.000 0.671 33 A CB -0.414 18.579 19.000 -0.012 0.000 0.792 33 A HN 0.694 nan 8.150 nan 0.000 0.473 34 Q N -0.072 119.727 119.800 -0.002 0.000 2.089 34 Q HA -0.070 4.271 4.340 0.000 0.000 0.195 34 Q C 1.974 177.977 176.000 0.006 0.000 0.963 34 Q CA 1.786 57.590 55.803 0.001 0.000 0.834 34 Q CB -0.371 28.366 28.738 -0.000 0.000 0.906 34 Q HN 0.695 nan 8.270 nan 0.000 0.452 35 V N -0.620 119.298 119.914 0.005 0.000 2.407 35 V HA -0.180 3.940 4.120 0.000 0.000 0.248 35 V C 2.162 178.268 176.094 0.021 0.000 1.055 35 V CA 1.693 63.999 62.300 0.011 0.000 1.049 35 V CB -0.783 31.044 31.823 0.007 0.000 0.662 35 V HN 0.295 nan 8.190 nan 0.000 0.455 36 R N 0.474 120.985 120.500 0.019 0.000 2.117 36 R HA -0.162 4.178 4.340 0.000 0.000 0.243 36 R C 2.104 178.435 176.300 0.051 0.000 1.143 36 R CA 1.964 58.085 56.100 0.035 0.000 0.968 36 R CB -0.638 29.673 30.300 0.019 0.000 0.863 36 R HN 0.622 nan 8.270 nan 0.000 0.444 37 D N -0.401 120.016 120.400 0.029 0.000 2.123 37 D HA -0.069 4.571 4.640 0.000 0.000 0.200 37 D C 1.788 178.100 176.300 0.020 0.000 0.976 37 D CA 1.365 55.377 54.000 0.020 0.000 0.831 37 D CB -0.221 40.583 40.800 0.007 0.000 0.974 37 D HN 0.183 nan 8.370 nan 0.000 0.469 38 T N 1.561 116.128 114.554 0.021 0.000 2.746 38 T HA -0.067 4.284 4.350 0.000 0.000 0.267 38 T C 2.227 176.950 174.700 0.038 0.000 1.039 38 T CA 0.620 62.732 62.100 0.021 0.000 1.142 38 T CB -0.207 68.672 68.868 0.017 0.000 0.866 38 T HN 0.131 nan 8.240 nan 0.000 0.444 39 L N 0.527 121.789 121.223 0.065 0.000 2.156 39 L HA 0.035 4.376 4.340 0.000 0.000 0.208 39 L C 2.822 179.819 176.870 0.212 0.000 1.095 39 L CA 0.791 55.702 54.840 0.118 0.000 0.770 39 L CB -0.454 41.670 42.059 0.109 0.000 0.914 39 L HN 0.134 nan 8.230 nan 0.000 0.439 40 R N 1.502 122.100 120.500 0.162 0.000 2.083 40 R HA -0.155 4.186 4.340 0.000 0.000 0.237 40 R C 2.194 178.382 176.300 -0.188 0.000 1.137 40 R CA 1.975 58.092 56.100 0.029 0.000 0.951 40 R CB -0.811 29.497 30.300 0.014 0.000 0.851 40 R HN 0.256 nan 8.270 nan 0.000 0.434 41 A N -0.222 122.550 122.820 -0.079 0.000 2.024 41 A HA -0.067 4.253 4.320 0.000 0.000 0.220 41 A C 2.301 179.849 177.584 -0.061 0.000 1.164 41 A CA 1.688 53.676 52.037 -0.081 0.000 0.643 41 A CB -0.489 18.487 19.000 -0.039 0.000 0.806 41 A HN 0.216 nan 8.150 nan 0.000 0.451 42 V N -0.925 118.987 119.914 -0.003 0.000 2.302 42 V HA -0.231 3.889 4.120 0.000 0.000 0.243 42 V C 2.460 178.590 176.094 0.060 0.000 1.036 42 V CA 1.901 64.223 62.300 0.036 0.000 1.020 42 V CB -1.124 30.741 31.823 0.071 0.000 0.657 42 V HN 0.862 nan 8.190 nan 0.000 0.453 43 Y N 1.980 122.281 120.300 0.001 0.000 2.365 43 Y HA -0.046 4.505 4.550 0.000 0.000 0.293 43 Y C 2.327 178.230 175.900 0.004 0.000 1.119 43 Y CA 1.256 59.358 58.100 0.003 0.000 1.203 43 Y CB -0.828 37.634 38.460 0.003 0.000 1.026 43 Y HN 0.475 nan 8.280 nan 0.000 0.549 44 E N 2.525 122.367 120.200 -0.597 0.000 2.463 44 E HA -0.184 4.166 4.350 0.000 0.000 0.201 44 E C 0.933 177.432 176.600 -0.168 0.000 1.045 44 E CA 1.295 57.420 56.400 -0.458 0.000 0.872 44 E CB -0.343 29.074 29.700 -0.472 0.000 0.797 44 E HN 0.786 nan 8.360 nan 0.000 0.538 45 K N 0.183 120.525 120.400 -0.097 0.000 2.592 45 K HA 0.201 4.521 4.320 0.000 0.000 0.203 45 K C -0.393 176.207 176.600 -0.001 0.000 1.070 45 K CA -0.459 55.804 56.287 -0.040 0.000 1.062 45 K CB 0.523 32.998 32.500 -0.040 0.000 0.814 45 K HN -0.119 nan 8.250 nan 0.000 0.502 46 D N 1.024 121.441 120.400 0.028 0.000 2.425 46 D HA 0.331 4.971 4.640 0.000 0.000 0.240 46 D C 0.597 176.935 176.300 0.063 0.000 1.080 46 D CA -0.321 53.712 54.000 0.054 0.000 0.836 46 D CB 2.045 42.897 40.800 0.087 0.000 1.125 46 D HN 0.152 nan 8.370 nan 0.000 0.525 47 A N 4.539 127.385 122.820 0.044 0.000 1.841 47 A HA -0.201 4.120 4.320 0.000 0.000 0.214 47 A C 1.786 179.399 177.584 0.048 0.000 1.195 47 A CA 1.463 53.525 52.037 0.041 0.000 0.611 47 A CB -0.760 18.257 19.000 0.028 0.000 0.835 47 A HN 0.789 nan 8.150 nan 0.000 0.443 48 N N 0.261 118.985 118.700 0.041 0.000 2.060 48 N HA -0.220 4.520 4.740 0.000 0.000 0.195 48 N C 1.964 177.501 175.510 0.046 0.000 1.028 48 N CA 1.377 54.450 53.050 0.037 0.000 0.861 48 N CB -0.318 38.187 38.487 0.029 0.000 1.029 48 N HN 0.533 nan 8.380 nan 0.000 0.428 49 A N 1.552 124.411 122.820 0.065 0.000 1.859 49 A HA -0.155 4.165 4.320 0.000 0.000 0.217 49 A C 2.176 179.819 177.584 0.098 0.000 1.198 49 A CA 1.295 53.381 52.037 0.082 0.000 0.629 49 A CB -0.979 18.116 19.000 0.158 0.000 0.830 49 A HN 0.216 nan 8.150 nan 0.000 0.446 50 L N -0.853 120.451 121.223 0.136 0.000 2.187 50 L HA -0.191 4.149 4.340 0.000 0.000 0.213 50 L C 2.455 179.376 176.870 0.085 0.000 1.100 50 L CA 1.089 56.009 54.840 0.133 0.000 0.765 50 L CB -0.524 41.602 42.059 0.112 0.000 0.904 50 L HN 0.413 nan 8.230 nan 0.000 0.437 51 I N -0.275 120.332 120.570 0.063 0.000 2.233 51 I HA -0.208 3.962 4.170 0.000 0.000 0.243 51 I C 2.756 178.897 176.117 0.040 0.000 1.093 51 I CA 1.059 62.389 61.300 0.049 0.000 1.380 51 I CB -0.337 37.686 38.000 0.039 0.000 1.067 51 I HN 0.151 nan 8.210 nan 0.000 0.413 52 A N 0.056 122.893 122.820 0.029 0.000 2.019 52 A HA -0.140 4.181 4.320 0.000 0.000 0.219 52 A C 2.415 179.998 177.584 -0.001 0.000 1.164 52 A CA 1.439 53.482 52.037 0.009 0.000 0.644 52 A CB -0.814 18.185 19.000 -0.003 0.000 0.805 52 A HN 0.260 nan 8.150 nan 0.000 0.449 53 V N -0.775 119.143 119.914 0.006 0.000 2.453 53 V HA -0.161 3.960 4.120 0.000 0.000 0.247 53 V C 2.808 178.919 176.094 0.029 0.000 1.048 53 V CA 2.227 64.526 62.300 -0.002 0.000 1.049 53 V CB -0.208 31.633 31.823 0.030 0.000 0.672 53 V HN 0.665 nan 8.190 nan 0.000 0.457 54 S N -0.402 115.330 115.700 0.053 0.000 2.383 54 S HA -0.122 4.349 4.470 0.000 0.000 0.227 54 S C 2.159 176.793 174.600 0.057 0.000 1.026 54 S CA 1.413 59.657 58.200 0.073 0.000 0.981 54 S CB -0.248 63.005 63.200 0.088 0.000 0.818 54 S HN 0.610 nan 8.310 nan 0.000 0.472 55 A N 1.017 123.861 122.820 0.040 0.000 1.883 55 A HA -0.061 4.259 4.320 0.000 0.000 0.217 55 A C 2.296 179.889 177.584 0.014 0.000 1.186 55 A CA 2.001 54.056 52.037 0.030 0.000 0.624 55 A CB -1.157 17.853 19.000 0.016 0.000 0.822 55 A HN 0.469 nan 8.150 nan 0.000 0.444 56 V N -0.379 119.537 119.914 0.003 0.000 2.407 56 V HA -0.211 3.909 4.120 0.000 0.000 0.248 56 V C 2.513 178.619 176.094 0.020 0.000 1.055 56 V CA 1.944 64.238 62.300 -0.010 0.000 1.049 56 V CB -0.787 31.040 31.823 0.007 0.000 0.662 56 V HN 0.514 nan 8.190 nan 0.000 0.455 57 V N -0.038 119.890 119.914 0.023 0.000 3.041 57 V HA 0.076 4.196 4.120 0.000 0.000 0.260 57 V C 2.324 178.420 176.094 0.003 0.000 1.105 57 V CA 1.587 63.872 62.300 -0.025 0.000 1.125 57 V CB -0.065 31.631 31.823 -0.213 0.000 0.730 57 V HN 0.422 nan 8.190 nan 0.000 0.479 58 A N 0.131 122.988 122.820 0.062 0.000 1.929 58 A HA -0.083 4.238 4.320 0.000 0.000 0.216 58 A C 2.291 179.956 177.584 0.135 0.000 1.176 58 A CA 2.201 54.325 52.037 0.145 0.000 0.628 58 A CB -0.929 18.145 19.000 0.124 0.000 0.816 58 A HN 0.549 nan 8.150 nan 0.000 0.444 59 T N -0.925 113.653 114.554 0.040 0.000 2.770 59 T HA -0.091 4.259 4.350 0.000 0.000 0.263 59 T C 1.873 176.555 174.700 -0.030 0.000 1.039 59 T CA 1.358 63.441 62.100 -0.029 0.000 1.142 59 T CB -0.440 68.352 68.868 -0.127 0.000 0.868 59 T HN 0.546 nan 8.240 nan 0.000 0.435 60 H N 0.093 119.193 119.070 0.049 0.000 2.321 60 H HA -0.009 4.547 4.556 0.000 0.000 0.300 60 H C 2.101 177.486 175.328 0.095 0.000 1.087 60 H CA 1.229 57.307 56.048 0.050 0.000 1.319 60 H CB -0.700 29.080 29.762 0.030 0.000 1.379 60 H HN 0.292 nan 8.280 nan 0.000 0.501 61 F N 1.972 121.972 119.950 0.085 0.000 2.202 61 F HA -0.202 4.325 4.527 0.000 0.000 0.301 61 F C 2.692 178.569 175.800 0.129 0.000 1.082 61 F CA 1.534 59.588 58.000 0.090 0.000 1.313 61 F CB -0.315 38.718 39.000 0.054 0.000 1.024 61 F HN 0.115 nan 8.300 nan 0.000 0.495 62 Q N -0.519 119.313 119.800 0.052 0.000 2.084 62 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 62 Q C 2.008 177.947 176.000 -0.102 0.000 0.978 62 Q CA 2.496 58.282 55.803 -0.029 0.000 0.844 62 Q CB -0.223 28.541 28.738 0.044 0.000 0.898 62 Q HN 0.392 nan 8.270 nan 0.000 0.426 63 T N 1.197 115.722 114.554 -0.049 0.000 2.708 63 T HA -0.148 4.202 4.350 0.000 0.000 0.266 63 T C 1.746 176.360 174.700 -0.144 0.000 1.037 63 T CA 1.455 63.515 62.100 -0.067 0.000 1.146 63 T CB -0.287 68.593 68.868 0.020 0.000 0.865 63 T HN 0.553 nan 8.240 nan 0.000 0.435 64 I N 0.331 120.837 120.570 -0.108 0.000 2.876 64 I HA 0.204 4.374 4.170 0.000 0.000 0.264 64 I C 2.414 178.309 176.117 -0.370 0.000 1.204 64 I CA 0.686 61.905 61.300 -0.135 0.000 1.485 64 I CB -0.299 37.740 38.000 0.064 0.000 1.103 64 I HN 0.144 nan 8.210 nan 0.000 0.446 65 A N 1.668 124.187 122.820 -0.501 0.000 1.845 65 A HA -0.094 4.226 4.320 0.000 0.000 0.215 65 A C 2.615 179.505 177.584 -1.157 0.000 1.195 65 A CA 1.997 53.567 52.037 -0.778 0.000 0.616 65 A CB -1.415 17.243 19.000 -0.571 0.000 0.832 65 A HN 0.588 nan 8.150 nan 0.000 0.443 66 A N -0.082 122.130 122.820 -1.012 0.000 1.884 66 A HA -0.034 4.287 4.320 0.000 0.000 0.219 66 A C 2.568 179.754 177.584 -0.663 0.000 1.197 66 A CA 3.074 54.551 52.037 -0.934 0.000 0.637 66 A CB -1.373 17.379 19.000 -0.413 0.000 0.827 66 A HN 1.326 nan 8.150 nan 0.000 0.450 67 A N 0.348 122.874 122.820 -0.490 0.000 1.869 67 A HA -0.276 4.045 4.320 0.000 0.000 0.218 67 A C 1.640 178.947 177.584 -0.462 0.000 1.203 67 A CA 2.097 53.911 52.037 -0.372 0.000 0.638 67 A CB -1.043 17.795 19.000 -0.270 0.000 0.831 67 A HN 0.672 nan 8.150 nan 0.000 0.450 68 N N 0.077 118.355 118.700 -0.704 0.000 2.535 68 N HA 0.133 4.874 4.740 0.000 0.000 0.203 68 N C -0.030 175.001 175.510 -0.799 0.000 1.301 68 N CA 0.671 53.183 53.050 -0.897 0.000 0.859 68 N CB -0.174 37.268 38.487 -1.742 0.000 1.055 68 N HN 0.493 nan 8.380 nan 0.000 0.457 69 D N -0.447 119.606 120.400 -0.577 0.000 2.782 69 D HA -0.300 4.340 4.640 0.000 0.000 0.231 69 D C -0.756 175.422 176.300 -0.204 0.000 1.163 69 D CA 0.695 54.489 54.000 -0.344 0.000 0.680 69 D CB -1.145 39.552 40.800 -0.172 0.000 1.062 69 D HN 0.469 nan 8.370 nan 0.000 0.425 70 Y N -4.209 115.853 120.300 -0.396 0.000 4.409 70 Y HA -0.317 4.234 4.550 0.001 0.000 0.228 70 Y C 1.099 177.081 175.900 0.136 0.000 1.108 70 Y CA 0.881 58.890 58.100 -0.151 0.000 1.955 70 Y CB -2.223 36.225 38.460 -0.020 0.000 1.615 70 Y HN 0.328 nan 8.280 nan 0.000 0.665 71 W N 0.000 121.351 121.300 0.086 0.000 0.000 71 W HA 0.000 4.660 4.660 0.000 0.000 0.000 71 W CA 0.000 57.389 57.345 0.073 0.000 0.000 71 W CB 0.000 29.510 29.460 0.083 0.000 0.000 71 W HN 0.000 nan 8.180 nan 0.000 0.000