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 2b9n_1_4 DATA FIRST_RESID 1 DATA SEQUENCE MQKDLHPKAV PCKIIYQGQV VMETMSTRPE IHVDVWSGVH PFWTGEERFL DATA SEQUENCE DTEGRVDKFN KRFGDSYRRG SKK 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 0.000 1 M C 0.000 176.264 176.300 -0.061 0.000 0.000 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.000 1 M CB 0.000 32.577 32.600 -0.039 0.000 0.000 2 Q N 2.768 122.537 119.800 -0.052 0.000 2.781 2 Q HA 0.321 4.661 4.340 -0.000 0.000 0.316 2 Q C -0.578 175.396 176.000 -0.043 0.000 0.768 2 Q CA -0.278 55.475 55.803 -0.083 0.000 1.035 2 Q CB 0.980 29.669 28.738 -0.083 0.000 1.466 2 Q HN 0.578 nan 8.270 nan 0.000 0.379 3 K N -0.586 119.830 120.400 0.027 0.000 2.769 3 K HA 0.141 4.461 4.320 -0.000 0.000 0.155 3 K C -0.878 175.844 176.600 0.203 0.000 1.162 3 K CA 0.029 56.444 56.287 0.214 0.000 1.149 3 K CB 0.807 33.383 32.500 0.127 0.000 0.871 3 K HN 0.097 nan 8.250 nan 0.000 0.440 4 D N -0.139 120.329 120.400 0.113 0.000 2.535 4 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 4 D C 1.129 177.528 176.300 0.165 0.000 1.200 4 D CA -0.507 53.553 54.000 0.099 0.000 1.088 4 D CB 0.660 41.464 40.800 0.008 0.000 1.197 4 D HN 0.034 nan 8.370 nan 0.000 0.620 5 L N -3.058 118.238 121.223 0.121 0.000 2.577 5 L HA 0.430 4.770 4.340 -0.000 0.000 0.225 5 L C 0.395 177.569 176.870 0.507 0.000 1.053 5 L CA 0.170 55.192 54.840 0.303 0.000 0.866 5 L CB -0.021 42.157 42.059 0.198 0.000 1.132 5 L HN 0.413 nan 8.230 nan 0.000 0.486 6 H N -0.758 118.343 119.070 0.053 0.000 4.702 6 H HA -0.116 4.440 4.556 -0.000 0.000 0.069 6 H C -1.838 173.511 175.328 0.035 0.000 0.619 6 H CA 1.237 57.307 56.048 0.037 0.000 0.925 6 H CB -2.815 26.965 29.762 0.030 0.000 0.414 6 H HN 0.377 nan 8.280 nan 0.000 0.809 7 P HA 0.226 nan 4.420 nan 0.000 0.228 7 P C -0.706 176.624 177.300 0.050 0.000 1.748 7 P CA 0.762 63.923 63.100 0.103 0.000 0.909 7 P CB 0.097 31.859 31.700 0.104 0.000 1.882 8 K N -1.443 118.981 120.400 0.040 0.000 10.703 8 K HA 0.085 4.405 4.320 -0.000 0.000 1.138 8 K C -0.642 175.966 176.600 0.015 0.000 2.420 8 K CA 0.120 56.409 56.287 0.003 0.000 0.932 8 K CB -1.226 31.251 32.500 -0.038 0.000 1.348 8 K HN 0.308 nan 8.250 nan 0.000 0.440 9 A N 0.737 123.553 122.820 -0.006 0.000 2.269 9 A HA 0.816 5.136 4.320 -0.000 0.000 0.319 9 A C 0.536 178.119 177.584 -0.001 0.000 1.110 9 A CA 0.054 52.097 52.037 0.009 0.000 0.847 9 A CB 1.343 20.350 19.000 0.010 0.000 1.161 9 A HN 0.593 nan 8.150 nan 0.000 0.497 10 V N 0.315 120.251 119.914 0.036 0.000 4.095 10 V HA 0.120 4.240 4.120 -0.000 0.000 0.341 10 V C -2.472 173.681 176.094 0.099 0.000 1.692 10 V CA -0.039 62.269 62.300 0.013 0.000 1.448 10 V CB 0.848 32.640 31.823 -0.051 0.000 1.023 10 V HN 0.818 nan 8.190 nan 0.000 0.431 11 P HA 0.614 nan 4.420 nan 0.000 0.282 11 P C -0.124 177.299 177.300 0.205 0.000 1.259 11 P CA 0.163 63.519 63.100 0.428 0.000 0.826 11 P CB 2.081 33.969 31.700 0.314 0.000 1.064 12 C N -1.484 117.949 119.300 0.220 0.000 0.168 12 C HA -0.091 4.369 4.460 -0.000 0.000 0.017 12 C C 0.553 175.577 174.990 0.057 0.000 0.171 12 C CA -0.141 58.964 59.018 0.146 0.000 0.499 12 C CB -2.012 25.812 27.740 0.140 0.000 3.212 12 C HN 1.037 nan 8.230 nan 0.000 1.118 13 K N -1.111 119.349 120.400 0.099 0.000 1.550 13 K HA -0.116 4.204 4.320 -0.000 0.000 0.655 13 K C -0.522 176.152 176.600 0.123 0.000 1.846 13 K CA 1.193 57.547 56.287 0.111 0.000 1.076 13 K CB -0.524 32.007 32.500 0.052 0.000 1.876 13 K HN 1.533 nan 8.250 nan 0.000 0.594 14 I N 0.063 120.688 120.570 0.092 0.000 5.595 14 I HA -0.118 4.052 4.170 -0.000 0.000 0.293 14 I C -1.215 174.958 176.117 0.093 0.000 1.815 14 I CA 0.103 61.464 61.300 0.100 0.000 2.037 14 I CB -0.785 37.387 38.000 0.286 0.000 3.364 14 I HN 0.416 nan 8.210 nan 0.000 0.169 15 I N 5.814 126.283 120.570 -0.167 0.000 2.325 15 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 15 I C 0.665 176.601 176.117 -0.302 0.000 1.128 15 I CA -0.490 60.563 61.300 -0.411 0.000 1.261 15 I CB -0.533 37.110 38.000 -0.595 0.000 1.529 15 I HN 0.148 nan 8.210 nan 0.000 0.557 16 Y N 2.739 122.898 120.300 -0.236 0.000 2.183 16 Y HA 0.425 4.975 4.550 -0.000 0.000 0.380 16 Y C 0.665 176.465 175.900 -0.165 0.000 1.308 16 Y CA -0.298 57.710 58.100 -0.153 0.000 1.813 16 Y CB 0.359 38.768 38.460 -0.084 0.000 1.584 16 Y HN 0.380 nan 8.280 nan 0.000 0.665 17 Q N -0.974 118.883 119.800 0.094 0.000 3.558 17 Q HA 0.201 4.541 4.340 -0.000 0.000 0.131 17 Q C -0.930 175.089 176.000 0.031 0.000 0.960 17 Q CA -0.040 55.783 55.803 0.033 0.000 1.298 17 Q CB -0.416 28.303 28.738 -0.032 0.000 1.421 17 Q HN 0.932 nan 8.270 nan 0.000 0.607 18 G N 1.307 110.132 108.800 0.041 0.000 2.488 18 G HA2 0.703 4.662 3.960 -0.000 0.000 0.318 18 G HA3 0.703 4.662 3.960 -0.000 0.000 0.318 18 G C -0.414 174.482 174.900 -0.007 0.000 1.188 18 G CA 0.139 45.247 45.100 0.013 0.000 0.944 18 G HN 0.393 nan 8.290 nan 0.000 0.495 19 Q N -1.690 118.071 119.800 -0.064 0.000 2.778 19 Q HA 0.616 4.956 4.340 -0.000 0.000 0.395 19 Q C -1.144 174.745 176.000 -0.186 0.000 0.645 19 Q CA -0.629 55.089 55.803 -0.142 0.000 0.925 19 Q CB 1.480 30.193 28.738 -0.041 0.000 1.101 19 Q HN 0.410 nan 8.270 nan 0.000 0.445 20 V N 1.223 121.045 119.914 -0.153 0.000 2.558 20 V HA 0.238 4.358 4.120 -0.000 0.000 0.261 20 V C 0.165 176.224 176.094 -0.058 0.000 0.958 20 V CA -0.446 61.788 62.300 -0.111 0.000 0.852 20 V CB 0.972 32.714 31.823 -0.134 0.000 1.067 20 V HN 0.603 nan 8.190 nan 0.000 0.468 21 V N 4.054 123.942 119.914 -0.043 0.000 3.231 21 V HA -0.150 3.970 4.120 -0.000 0.000 0.225 21 V C 1.173 177.255 176.094 -0.020 0.000 0.776 21 V CA 1.312 63.596 62.300 -0.026 0.000 1.055 21 V CB -0.147 31.662 31.823 -0.023 0.000 0.945 21 V HN 0.884 nan 8.190 nan 0.000 0.433 22 M N -0.460 119.130 119.600 -0.016 0.000 3.328 22 M HA -0.091 4.389 4.480 -0.000 0.000 0.178 22 M C -0.314 175.981 176.300 -0.008 0.000 1.286 22 M CA 0.577 55.870 55.300 -0.012 0.000 0.860 22 M CB -1.995 30.598 32.600 -0.012 0.000 1.418 22 M HN 0.879 nan 8.290 nan 0.000 0.643 23 E N -0.403 119.792 120.200 -0.008 0.000 4.106 23 E HA 0.439 4.789 4.350 -0.000 0.000 0.167 23 E C 1.156 177.752 176.600 -0.006 0.000 1.009 23 E CA 0.168 56.565 56.400 -0.006 0.000 1.003 23 E CB -0.000 29.695 29.700 -0.007 0.000 1.840 23 E HN 0.494 nan 8.360 nan 0.000 0.386 24 T N 0.133 114.683 114.554 -0.006 0.000 2.840 24 T HA -0.308 4.042 4.350 -0.000 0.000 0.249 24 T C 1.394 176.090 174.700 -0.005 0.000 1.078 24 T CA 1.794 63.891 62.100 -0.006 0.000 1.148 24 T CB -0.557 68.307 68.868 -0.007 0.000 0.824 24 T HN 0.172 nan 8.240 nan 0.000 0.490 25 M N 3.100 122.697 119.600 -0.006 0.000 3.201 25 M HA 0.240 4.719 4.480 -0.000 0.000 0.194 25 M C 0.379 176.676 176.300 -0.005 0.000 1.313 25 M CA 0.813 56.109 55.300 -0.006 0.000 1.332 25 M CB -2.038 30.558 32.600 -0.006 0.000 1.542 25 M HN 0.890 nan 8.290 nan 0.000 0.428 26 S N -2.328 113.369 115.700 -0.004 0.000 2.890 26 S HA -0.070 4.400 4.470 -0.000 0.000 0.846 26 S C 0.224 174.822 174.600 -0.003 0.000 0.892 26 S CA -0.243 57.955 58.200 -0.003 0.000 1.448 26 S CB -1.177 62.021 63.200 -0.003 0.000 1.037 26 S HN 0.937 nan 8.310 nan 0.000 0.227 27 T N 0.801 115.353 114.554 -0.002 0.000 0.566 27 T HA -0.263 4.087 4.350 -0.000 0.000 0.771 27 T C 0.094 174.794 174.700 -0.001 0.000 0.991 27 T CA 1.468 63.567 62.100 -0.001 0.000 4.057 27 T CB -0.669 68.199 68.868 -0.000 0.000 2.293 27 T HN 1.262 nan 8.240 nan 0.000 0.398 28 R N 0.907 121.407 120.500 0.001 0.000 2.902 28 R HA 0.744 5.084 4.340 -0.000 0.000 0.258 28 R C -2.122 174.180 176.300 0.003 0.000 1.071 28 R CA -2.041 54.060 56.100 0.001 0.000 1.024 28 R CB 1.848 32.150 30.300 0.003 0.000 1.184 28 R HN 0.631 nan 8.270 nan 0.000 0.492 29 P HA 0.251 nan 4.420 nan 0.000 0.301 29 P C -1.357 175.954 177.300 0.018 0.000 1.309 29 P CA -0.446 62.656 63.100 0.004 0.000 0.782 29 P CB 0.928 32.628 31.700 -0.000 0.000 1.282 30 E N -1.178 119.038 120.200 0.027 0.000 2.460 30 E HA 0.625 4.975 4.350 -0.000 0.000 0.277 30 E C -0.801 175.862 176.600 0.105 0.000 1.010 30 E CA -0.856 55.586 56.400 0.070 0.000 0.838 30 E CB 1.008 30.754 29.700 0.077 0.000 1.448 30 E HN 0.112 nan 8.360 nan 0.000 0.462 31 I N -0.848 119.862 120.570 0.233 0.000 3.343 31 I HA 0.588 4.758 4.170 -0.000 0.000 0.315 31 I C -0.167 176.357 176.117 0.678 0.000 1.153 31 I CA -0.700 60.757 61.300 0.262 0.000 0.952 31 I CB 0.645 38.705 38.000 0.099 0.000 1.287 31 I HN 0.844 nan 8.210 nan 0.000 0.472 32 H N -0.553 118.516 119.070 -0.002 0.000 5.251 32 H HA 0.250 4.806 4.556 -0.000 0.000 0.153 32 H C -0.547 174.785 175.328 0.007 0.000 1.318 32 H CA 0.005 56.056 56.048 0.005 0.000 0.320 32 H CB -0.391 29.374 29.762 0.005 0.000 1.666 32 H HN 0.200 nan 8.280 nan 0.000 0.261 33 V N 1.809 121.829 119.914 0.177 0.000 3.069 33 V HA -0.156 3.964 4.120 -0.000 0.000 0.222 33 V C -0.293 175.834 176.094 0.054 0.000 1.950 33 V CA 2.112 64.467 62.300 0.091 0.000 1.704 33 V CB -0.235 31.628 31.823 0.067 0.000 1.016 33 V HN 0.875 nan 8.190 nan 0.000 0.533 34 D N -0.463 119.972 120.400 0.059 0.000 3.629 34 D HA 0.386 5.026 4.640 -0.000 0.000 0.306 34 D C -0.572 175.824 176.300 0.160 0.000 1.431 34 D CA -0.114 53.927 54.000 0.068 0.000 0.748 34 D CB 0.576 41.450 40.800 0.123 0.000 1.315 34 D HN 0.333 nan 8.370 nan 0.000 0.667 35 V N -0.498 119.452 119.914 0.061 0.000 3.345 35 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 35 V C -0.912 175.220 176.094 0.063 0.000 1.168 35 V CA -0.564 61.894 62.300 0.262 0.000 1.024 35 V CB 1.495 33.417 31.823 0.165 0.000 1.211 35 V HN 0.124 nan 8.190 nan 0.000 0.461 36 W N -0.388 120.954 121.300 0.071 0.000 3.425 36 W HA 0.721 5.381 4.660 -0.000 0.000 0.318 36 W C -0.159 176.403 176.519 0.072 0.000 1.201 36 W CA -0.417 56.987 57.345 0.098 0.000 1.212 36 W CB 1.139 30.640 29.460 0.068 0.000 1.355 36 W HN 0.758 nan 8.180 nan 0.000 0.515 37 S N 0.299 116.181 115.700 0.302 0.000 2.880 37 S HA 0.943 5.413 4.470 -0.000 0.000 0.308 37 S C -0.151 174.563 174.600 0.191 0.000 1.195 37 S CA -0.355 57.941 58.200 0.161 0.000 0.866 37 S CB 1.501 64.666 63.200 -0.059 0.000 1.254 37 S HN 0.804 nan 8.310 nan 0.000 0.571 38 G N -0.894 107.992 108.800 0.142 0.000 2.606 38 G HA2 0.706 4.666 3.960 -0.000 0.000 0.262 38 G HA3 0.706 4.666 3.960 -0.000 0.000 0.262 38 G C -1.063 173.856 174.900 0.032 0.000 1.394 38 G CA -0.967 44.227 45.100 0.157 0.000 1.044 38 G HN 1.530 nan 8.290 nan 0.000 0.553 39 V N 0.501 120.246 119.914 -0.281 0.000 2.912 39 V HA 0.286 4.406 4.120 -0.000 0.000 0.238 39 V C -1.113 174.487 176.094 -0.825 0.000 1.859 39 V CA -0.556 61.550 62.300 -0.324 0.000 0.800 39 V CB 0.478 32.223 31.823 -0.131 0.000 1.233 39 V HN 1.223 nan 8.190 nan 0.000 0.523 40 H N 4.560 123.670 119.070 0.066 0.000 3.754 40 H HA 0.794 5.350 4.556 -0.000 0.000 0.335 40 H C -2.281 173.121 175.328 0.123 0.000 1.601 40 H CA -0.111 55.975 56.048 0.064 0.000 1.145 40 H CB 0.271 30.059 29.762 0.043 0.000 1.638 40 H HN 0.500 nan 8.280 nan 0.000 0.765 41 P HA 0.449 nan 4.420 nan 0.000 0.293 41 P C -1.407 175.993 177.300 0.168 0.000 1.289 41 P CA -0.188 63.110 63.100 0.330 0.000 0.789 41 P CB 1.979 34.012 31.700 0.555 0.000 2.014 42 F N -1.117 118.791 119.950 -0.069 0.000 2.773 42 F HA 0.577 5.104 4.527 -0.000 0.000 0.314 42 F C -2.237 173.515 175.800 -0.079 0.000 1.160 42 F CA -0.780 57.054 58.000 -0.276 0.000 0.920 42 F CB 0.998 39.882 39.000 -0.193 0.000 1.323 42 F HN 0.367 nan 8.300 nan 0.000 0.457 43 W N 1.976 122.516 121.300 -1.268 0.000 2.915 43 W HA 0.760 5.420 4.660 -0.000 0.000 0.337 43 W C -1.170 174.798 176.519 -0.919 0.000 1.102 43 W CA -1.128 55.740 57.345 -0.794 0.000 1.224 43 W CB 0.311 29.542 29.460 -0.382 0.000 1.416 43 W HN 0.776 nan 8.180 nan 0.000 0.503 44 T N -0.564 113.900 114.554 -0.151 0.000 2.927 44 T HA 0.855 5.205 4.350 -0.000 0.000 0.286 44 T C -0.053 174.609 174.700 -0.062 0.000 1.040 44 T CA -0.549 61.511 62.100 -0.067 0.000 1.010 44 T CB 1.480 70.355 68.868 0.013 0.000 1.177 44 T HN 1.036 nan 8.240 nan 0.000 0.546 45 G N 0.260 109.038 108.800 -0.037 0.000 2.348 45 G HA2 0.598 4.558 3.960 -0.000 0.000 0.312 45 G HA3 0.598 4.558 3.960 -0.000 0.000 0.312 45 G C -0.755 174.108 174.900 -0.062 0.000 1.126 45 G CA -0.694 44.370 45.100 -0.060 0.000 0.865 45 G HN 0.792 nan 8.290 nan 0.000 0.474 46 E N 1.088 121.233 120.200 -0.091 0.000 4.559 46 E HA 0.646 4.996 4.350 -0.000 0.000 0.154 46 E C -0.528 176.013 176.600 -0.099 0.000 1.183 46 E CA -0.643 55.702 56.400 -0.091 0.000 0.787 46 E CB 0.709 30.341 29.700 -0.113 0.000 2.055 46 E HN 0.541 nan 8.360 nan 0.000 0.445 47 E N -0.959 119.162 120.200 -0.131 0.000 2.446 47 E HA 0.334 4.684 4.350 -0.000 0.000 0.283 47 E C -1.412 175.058 176.600 -0.217 0.000 1.209 47 E CA -0.563 55.753 56.400 -0.140 0.000 0.956 47 E CB 1.168 30.810 29.700 -0.096 0.000 1.138 47 E HN 0.356 nan 8.360 nan 0.000 0.428 48 R N 1.181 121.517 120.500 -0.273 0.000 2.766 48 R HA 0.430 4.770 4.340 -0.000 0.000 0.270 48 R C -1.127 174.963 176.300 -0.350 0.000 1.035 48 R CA -0.836 54.939 56.100 -0.542 0.000 0.911 48 R CB 0.682 30.372 30.300 -1.017 0.000 1.243 48 R HN 0.465 nan 8.270 nan 0.000 0.460 49 F N 2.563 122.515 119.950 0.004 0.000 1.892 49 F HA -0.196 4.331 4.527 -0.000 0.000 0.293 49 F C 0.704 176.504 175.800 -0.000 0.000 0.966 49 F CA 0.591 58.593 58.000 0.004 0.000 0.721 49 F CB -1.200 37.803 39.000 0.006 0.000 0.605 49 F HN 0.450 nan 8.300 nan 0.000 0.637 50 L N 3.334 124.632 121.223 0.124 0.000 3.538 50 L HA -0.320 4.020 4.340 -0.000 0.000 0.534 50 L C 0.766 177.653 176.870 0.027 0.000 1.001 50 L CA 0.837 55.713 54.840 0.060 0.000 1.156 50 L CB -0.526 41.571 42.059 0.063 0.000 0.908 50 L HN 0.970 nan 8.230 nan 0.000 0.673 51 D N 1.903 122.299 120.400 -0.007 0.000 3.010 51 D HA -0.284 4.356 4.640 -0.000 0.000 0.083 51 D C 0.768 177.049 176.300 -0.031 0.000 1.006 51 D CA 1.216 55.200 54.000 -0.026 0.000 0.551 51 D CB -0.204 40.587 40.800 -0.015 0.000 0.709 51 D HN 0.975 nan 8.370 nan 0.000 0.251 52 T N -4.426 110.096 114.554 -0.053 0.000 3.598 52 T HA -0.046 4.304 4.350 -0.000 0.000 0.281 52 T C 0.967 175.618 174.700 -0.082 0.000 0.905 52 T CA 0.916 62.983 62.100 -0.054 0.000 0.800 52 T CB -0.571 68.263 68.868 -0.057 0.000 1.145 52 T HN 0.763 nan 8.240 nan 0.000 0.837 53 E N 0.876 121.014 120.200 -0.103 0.000 4.934 53 E HA -0.225 4.125 4.350 -0.000 0.000 0.166 53 E C 1.356 177.856 176.600 -0.167 0.000 1.091 53 E CA 1.800 58.130 56.400 -0.116 0.000 2.341 53 E CB -2.102 27.538 29.700 -0.100 0.000 1.744 53 E HN 1.779 nan 8.360 nan 0.000 0.492 54 G N 1.107 109.789 108.800 -0.198 0.000 2.520 54 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.248 54 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.248 54 G C 0.337 174.977 174.900 -0.435 0.000 1.161 54 G CA 1.462 46.336 45.100 -0.376 0.000 0.946 54 G HN 0.429 nan 8.290 nan 0.000 0.565 55 R N -3.188 116.994 120.500 -0.530 0.000 3.533 55 R HA 0.115 4.455 4.340 -0.000 0.000 0.028 55 R C 0.956 177.247 176.300 -0.016 0.000 0.822 55 R CA -0.090 55.872 56.100 -0.229 0.000 3.036 55 R CB -1.014 29.249 30.300 -0.062 0.000 0.845 55 R HN 1.707 nan 8.270 nan 0.000 0.535 56 V N 3.195 123.222 119.914 0.189 0.000 2.794 56 V HA -0.293 3.827 4.120 -0.000 0.000 0.162 56 V C 0.350 176.591 176.094 0.245 0.000 2.442 56 V CA 1.807 64.333 62.300 0.378 0.000 2.020 56 V CB -0.166 31.855 31.823 0.330 0.000 1.024 56 V HN 0.458 nan 8.190 nan 0.000 0.504 57 D N -0.388 120.166 120.400 0.256 0.000 2.588 57 D HA 0.372 5.012 4.640 -0.000 0.000 0.268 57 D C 0.534 176.973 176.300 0.232 0.000 1.176 57 D CA -0.321 53.811 54.000 0.219 0.000 1.080 57 D CB 0.718 41.685 40.800 0.278 0.000 1.186 57 D HN 0.643 nan 8.370 nan 0.000 0.619 58 K N -0.330 120.170 120.400 0.167 0.000 2.608 58 K HA -0.179 4.141 4.320 -0.000 0.000 0.281 58 K C 0.513 177.180 176.600 0.112 0.000 0.670 58 K CA 0.792 57.062 56.287 -0.029 0.000 0.845 58 K CB -0.365 31.852 32.500 -0.471 0.000 0.275 58 K HN 0.323 nan 8.250 nan 0.000 1.060 59 F N 0.246 120.274 119.950 0.129 0.000 1.521 59 F HA -0.474 4.053 4.527 -0.000 0.000 0.072 59 F C 1.785 177.679 175.800 0.157 0.000 0.199 59 F CA 1.136 59.218 58.000 0.137 0.000 0.334 59 F CB -1.737 37.300 39.000 0.063 0.000 0.719 59 F HN 0.683 nan 8.300 nan 0.000 0.667 60 N N 0.156 119.047 118.700 0.319 0.000 1.329 60 N HA -0.358 4.381 4.740 -0.000 0.000 0.107 60 N C 1.210 176.896 175.510 0.292 0.000 0.292 60 N CA 2.885 56.039 53.050 0.173 0.000 0.913 60 N CB -0.989 37.580 38.487 0.137 0.000 0.559 60 N HN 0.669 nan 8.380 nan 0.000 1.418 61 K N 0.837 121.391 120.400 0.257 0.000 2.044 61 K HA -0.103 4.217 4.320 -0.000 0.000 0.210 61 K C 2.106 178.827 176.600 0.202 0.000 1.049 61 K CA 1.750 58.151 56.287 0.191 0.000 0.927 61 K CB -0.304 32.283 32.500 0.145 0.000 0.713 61 K HN 0.439 nan 8.250 nan 0.000 0.443 62 R N 0.272 120.905 120.500 0.222 0.000 2.133 62 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 62 R C 1.704 178.143 176.300 0.232 0.000 1.151 62 R CA 1.268 57.483 56.100 0.190 0.000 0.971 62 R CB -0.564 29.853 30.300 0.196 0.000 0.866 62 R HN 0.058 nan 8.270 nan 0.000 0.447 63 F N 0.247 120.293 119.950 0.159 0.000 2.280 63 F HA 0.130 4.657 4.527 -0.000 0.000 0.185 63 F C 2.697 178.659 175.800 0.270 0.000 0.742 63 F CA 1.244 59.390 58.000 0.242 0.000 1.047 63 F CB -1.187 37.910 39.000 0.161 0.000 2.211 63 F HN 0.045 nan 8.300 nan 0.000 0.712 64 G N 0.356 109.453 108.800 0.494 0.000 3.090 64 G HA2 -0.485 3.475 3.960 -0.000 0.000 0.252 64 G HA3 -0.485 3.475 3.960 -0.000 0.000 0.252 64 G C 1.118 176.152 174.900 0.225 0.000 1.064 64 G CA 1.920 47.205 45.100 0.310 0.000 0.723 64 G HN 0.658 nan 8.290 nan 0.000 0.673 65 D N 0.814 121.319 120.400 0.175 0.000 2.156 65 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 65 D C 2.514 178.846 176.300 0.054 0.000 0.998 65 D CA 1.944 55.997 54.000 0.089 0.000 0.842 65 D CB -1.167 39.680 40.800 0.079 0.000 0.974 65 D HN 0.353 nan 8.370 nan 0.000 0.447 66 S N 0.343 116.063 115.700 0.034 0.000 2.404 66 S HA -0.203 4.267 4.470 -0.000 0.000 0.230 66 S C 1.574 176.082 174.600 -0.154 0.000 1.046 66 S CA 1.655 59.777 58.200 -0.130 0.000 1.135 66 S CB -0.717 62.312 63.200 -0.285 0.000 1.056 66 S HN 0.357 nan 8.310 nan 0.000 0.426 67 Y N 1.150 121.452 120.300 0.003 0.000 3.397 67 Y HA 0.466 5.016 4.550 -0.000 0.000 0.242 67 Y C 0.409 176.322 175.900 0.022 0.000 0.866 67 Y CA -0.238 57.871 58.100 0.015 0.000 1.034 67 Y CB -0.024 38.457 38.460 0.036 0.000 1.170 67 Y HN 0.171 nan 8.280 nan 0.000 0.491 68 R N -1.474 119.192 120.500 0.277 0.000 7.093 68 R HA 0.155 4.495 4.340 -0.000 0.000 0.264 68 R C -0.951 175.423 176.300 0.124 0.000 0.827 68 R CA -0.430 55.754 56.100 0.140 0.000 1.788 68 R CB -0.630 29.714 30.300 0.074 0.000 1.201 68 R HN 0.383 nan 8.270 nan 0.000 0.847 69 R N 0.636 121.198 120.500 0.103 0.000 2.397 69 R HA 0.360 4.700 4.340 -0.000 0.000 0.241 69 R C 0.851 177.219 176.300 0.112 0.000 0.914 69 R CA 0.566 56.720 56.100 0.090 0.000 1.071 69 R CB 1.387 31.726 30.300 0.066 0.000 1.116 69 R HN 0.775 nan 8.270 nan 0.000 0.524 70 G N -1.064 107.815 108.800 0.132 0.000 3.462 70 G HA2 0.084 4.044 3.960 -0.000 0.000 0.168 70 G HA3 0.084 4.044 3.960 -0.000 0.000 0.168 70 G C -0.358 174.680 174.900 0.231 0.000 1.220 70 G CA -0.073 45.179 45.100 0.252 0.000 0.862 70 G HN 0.061 nan 8.290 nan 0.000 0.812 71 S N -0.188 115.478 115.700 -0.057 0.000 2.639 71 S HA 0.295 4.765 4.470 -0.000 0.000 0.319 71 S C -0.341 174.153 174.600 -0.177 0.000 0.991 71 S CA -0.864 57.132 58.200 -0.340 0.000 0.858 71 S CB 1.754 64.350 63.200 -1.007 0.000 1.068 71 S HN 0.284 nan 8.310 nan 0.000 0.458 72 K N 1.398 121.727 120.400 -0.117 0.000 2.958 72 K HA 0.541 4.861 4.320 -0.000 0.000 0.304 72 K C 0.147 176.698 176.600 -0.081 0.000 0.995 72 K CA -0.623 55.629 56.287 -0.058 0.000 1.492 72 K CB 0.170 32.661 32.500 -0.016 0.000 1.842 72 K HN 0.480 nan 8.250 nan 0.000 0.725 73 K N 0.000 120.368 120.400 -0.054 0.000 2.780 73 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 73 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 73 K CB 0.000 32.476 32.500 -0.040 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543