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 2b66_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 -0.060 0.000 0.000 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.000 1 M CB 0.000 32.577 32.600 -0.038 0.000 0.000 2 Q N 2.771 122.540 119.800 -0.051 0.000 2.781 2 Q HA 0.321 4.661 4.340 -0.000 0.000 0.316 2 Q C -0.579 175.395 176.000 -0.044 0.000 0.768 2 Q CA -0.278 55.475 55.803 -0.083 0.000 1.035 2 Q CB 0.981 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 -0.586 119.831 120.400 0.027 0.000 2.769 3 K HA 0.141 4.461 4.320 -0.000 0.000 0.155 3 K C -0.878 175.842 176.600 0.200 0.000 1.162 3 K CA 0.029 56.444 56.287 0.212 0.000 1.149 3 K CB 0.806 33.383 32.500 0.128 0.000 0.871 3 K HN 0.097 nan 8.250 nan 0.000 0.440 4 D N -0.140 120.327 120.400 0.112 0.000 2.535 4 D HA 0.346 4.986 4.640 -0.000 0.000 0.240 4 D C 1.129 177.527 176.300 0.164 0.000 1.200 4 D CA -0.506 53.553 54.000 0.099 0.000 1.088 4 D CB 0.659 41.464 40.800 0.009 0.000 1.197 4 D HN 0.034 nan 8.370 nan 0.000 0.620 5 L N -3.062 118.234 121.223 0.122 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 0.168 55.190 54.840 0.304 0.000 0.866 5 L CB -0.021 42.158 42.059 0.199 0.000 1.132 5 L HN 0.413 nan 8.230 nan 0.000 0.486 6 H N -0.757 118.345 119.070 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 1.239 57.309 56.048 0.037 0.000 0.925 6 H CB -2.817 26.964 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 -0.665 176.665 177.300 0.051 0.000 1.748 7 P CA 0.770 63.932 63.100 0.103 0.000 0.909 7 P CB 0.103 31.865 31.700 0.104 0.000 1.882 8 K N -1.473 118.951 120.400 0.040 0.000 10.760 8 K HA 0.094 4.414 4.320 -0.000 0.000 1.171 8 K C -0.692 175.917 176.600 0.015 0.000 2.449 8 K CA 0.122 56.411 56.287 0.004 0.000 0.791 8 K CB -1.258 31.220 32.500 -0.038 0.000 1.302 8 K HN 0.302 nan 8.250 nan 0.000 0.443 9 A N 0.581 123.398 122.820 -0.005 0.000 2.281 9 A HA 0.834 5.154 4.320 -0.000 0.000 0.329 9 A C 0.450 178.032 177.584 -0.003 0.000 1.122 9 A CA 0.038 52.081 52.037 0.010 0.000 0.850 9 A CB 1.487 20.493 19.000 0.010 0.000 1.207 9 A HN 0.580 nan 8.150 nan 0.000 0.495 10 V N 0.300 120.235 119.914 0.035 0.000 4.095 10 V HA 0.123 4.243 4.120 -0.000 0.000 0.341 10 V C -2.482 173.670 176.094 0.096 0.000 1.692 10 V CA -0.037 62.268 62.300 0.008 0.000 1.448 10 V CB 0.870 32.656 31.823 -0.062 0.000 1.023 10 V HN 0.811 nan 8.190 nan 0.000 0.431 11 P HA 0.611 nan 4.420 nan 0.000 0.282 11 P C -0.120 177.303 177.300 0.204 0.000 1.259 11 P CA 0.169 63.526 63.100 0.428 0.000 0.826 11 P CB 2.081 33.971 31.700 0.317 0.000 1.064 12 C N -1.486 117.947 119.300 0.220 0.000 0.168 12 C HA -0.092 4.368 4.460 -0.000 0.000 0.017 12 C C 0.558 175.582 174.990 0.056 0.000 0.171 12 C CA -0.138 58.968 59.018 0.146 0.000 0.499 12 C CB -2.017 25.807 27.740 0.140 0.000 3.212 12 C HN 1.036 nan 8.230 nan 0.000 1.118 13 K N -1.113 119.347 120.400 0.099 0.000 1.550 13 K HA -0.116 4.204 4.320 -0.000 0.000 0.655 13 K C -0.521 176.153 176.600 0.123 0.000 1.846 13 K CA 1.195 57.548 56.287 0.111 0.000 1.076 13 K CB -0.523 32.008 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 -1.214 174.959 176.117 0.093 0.000 1.815 14 I CA 0.104 61.464 61.300 0.100 0.000 2.037 14 I CB -0.784 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 5.821 126.290 120.570 -0.167 0.000 2.325 15 I HA 0.291 4.461 4.170 -0.000 0.000 0.285 15 I C 0.666 176.602 176.117 -0.302 0.000 1.128 15 I CA -0.489 60.564 61.300 -0.411 0.000 1.261 15 I CB -0.534 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 2.734 122.893 120.300 -0.236 0.000 2.183 16 Y HA 0.423 4.973 4.550 -0.000 0.000 0.380 16 Y C 0.666 176.467 175.900 -0.165 0.000 1.308 16 Y CA -0.296 57.712 58.100 -0.153 0.000 1.813 16 Y CB 0.357 38.767 38.460 -0.084 0.000 1.584 16 Y HN 0.380 nan 8.280 nan 0.000 0.665 17 Q N -0.976 118.881 119.800 0.095 0.000 3.558 17 Q HA 0.201 4.541 4.340 -0.000 0.000 0.131 17 Q C -0.929 175.090 176.000 0.032 0.000 0.960 17 Q CA -0.039 55.784 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 1.306 110.130 108.800 0.041 0.000 2.488 18 G HA2 0.703 4.663 3.960 -0.000 0.000 0.318 18 G HA3 0.703 4.663 3.960 -0.000 0.000 0.318 18 G C -0.415 174.481 174.900 -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 -1.697 118.065 119.800 -0.064 0.000 2.778 19 Q HA 0.616 4.956 4.340 -0.000 0.000 0.395 19 Q C -1.145 174.743 176.000 -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 32.715 31.823 -0.134 0.000 1.067 20 V HN 0.603 nan 8.190 nan 0.000 0.468 21 V N 4.056 123.944 119.914 -0.043 0.000 3.231 21 V HA -0.150 3.970 4.120 -0.000 0.000 0.225 21 V C 1.174 177.255 176.094 -0.020 0.000 0.776 21 V CA 1.314 63.598 62.300 -0.026 0.000 1.055 21 V CB -0.148 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 -0.463 119.128 119.600 -0.016 0.000 3.328 22 M HA -0.091 4.389 4.480 -0.000 0.000 0.178 22 M C -0.313 175.982 176.300 -0.008 0.000 1.286 22 M CA 0.577 55.870 55.300 -0.012 0.000 0.860 22 M CB -1.997 30.596 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 0.438 4.788 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 0.169 56.565 56.400 -0.006 0.000 1.003 23 E CB -0.001 29.694 29.700 -0.007 0.000 1.840 23 E HN 0.494 nan 8.360 nan 0.000 0.386 24 T N 0.135 114.685 114.554 -0.006 0.000 2.840 24 T HA -0.308 4.042 4.350 -0.000 0.000 0.249 24 T C 1.394 176.091 174.700 -0.005 0.000 1.078 24 T CA 1.793 63.889 62.100 -0.006 0.000 1.148 24 T CB -0.556 68.308 68.868 -0.007 0.000 0.824 24 T HN 0.171 nan 8.240 nan 0.000 0.490 25 M N 3.099 122.696 119.600 -0.006 0.000 3.201 25 M HA 0.239 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 0.812 56.108 55.300 -0.006 0.000 1.332 25 M CB -2.039 30.557 32.600 -0.006 0.000 1.542 25 M HN 0.890 nan 8.290 nan 0.000 0.428 26 S N -2.329 113.369 115.700 -0.004 0.000 2.890 26 S HA -0.070 4.400 4.470 -0.000 0.000 0.846 26 S C 0.225 174.823 174.600 -0.003 0.000 0.892 26 S CA -0.244 57.954 58.200 -0.003 0.000 1.448 26 S CB -1.176 62.022 63.200 -0.003 0.000 1.037 26 S HN 0.937 nan 8.310 nan 0.000 0.227 27 T N 0.797 115.350 114.554 -0.002 0.000 0.566 27 T HA -0.263 4.087 4.350 -0.000 0.000 0.771 27 T C 0.095 174.794 174.700 -0.001 0.000 0.991 27 T CA 1.469 63.568 62.100 -0.001 0.000 4.057 27 T CB -0.667 68.200 68.868 -0.000 0.000 2.293 27 T HN 1.261 nan 8.240 nan 0.000 0.398 28 R N 0.909 121.409 120.500 0.001 0.000 2.902 28 R HA 0.744 5.084 4.340 -0.000 0.000 0.258 28 R C -2.120 174.182 176.300 0.003 0.000 1.071 28 R CA -2.040 54.061 56.100 0.001 0.000 1.024 28 R CB 1.846 32.148 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 -1.358 175.953 177.300 0.018 0.000 1.309 29 P CA -0.447 62.656 63.100 0.004 0.000 0.782 29 P CB 0.929 32.629 31.700 -0.000 0.000 1.282 30 E N -1.180 119.036 120.200 0.027 0.000 2.460 30 E HA 0.626 4.976 4.350 -0.000 0.000 0.277 30 E C -0.802 175.861 176.600 0.105 0.000 1.010 30 E CA -0.856 55.586 56.400 0.070 0.000 0.838 30 E CB 1.009 30.756 29.700 0.077 0.000 1.448 30 E HN 0.113 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 -0.169 176.354 176.117 0.677 0.000 1.153 31 I CA -0.700 60.757 61.300 0.262 0.000 0.952 31 I CB 0.648 38.707 38.000 0.099 0.000 1.287 31 I HN 0.845 nan 8.210 nan 0.000 0.472 32 H N -0.548 118.521 119.070 -0.002 0.000 5.251 32 H HA 0.250 4.806 4.556 -0.000 0.000 0.153 32 H C -0.546 174.786 175.328 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 1.810 121.831 119.914 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 0.874 nan 8.190 nan 0.000 0.533 34 D N -0.459 119.976 120.400 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 53.926 54.000 0.068 0.000 0.748 34 D CB 0.577 41.451 40.800 0.123 0.000 1.315 34 D HN 0.333 nan 8.370 nan 0.000 0.667 35 V N -0.499 119.452 119.914 0.061 0.000 3.345 35 V HA 0.729 4.849 4.120 -0.000 0.000 0.308 35 V C -0.911 175.220 176.094 0.062 0.000 1.168 35 V CA -0.564 61.893 62.300 0.262 0.000 1.024 35 V CB 1.494 33.416 31.823 0.165 0.000 1.211 35 V HN 0.125 nan 8.190 nan 0.000 0.461 36 W N -0.388 120.955 121.300 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 1.138 30.639 29.460 0.068 0.000 1.355 36 W HN 0.758 nan 8.180 nan 0.000 0.515 37 S N 0.301 116.183 115.700 0.302 0.000 2.880 37 S HA 0.943 5.413 4.470 -0.000 0.000 0.308 37 S C -0.150 174.564 174.600 0.191 0.000 1.195 37 S CA -0.355 57.941 58.200 0.161 0.000 0.866 37 S CB 1.502 64.667 63.200 -0.059 0.000 1.254 37 S HN 0.804 nan 8.310 nan 0.000 0.571 38 G N -0.895 107.991 108.800 0.143 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 -1.064 173.856 174.900 0.032 0.000 1.394 38 G CA -0.968 44.227 45.100 0.157 0.000 1.044 38 G HN 1.529 nan 8.290 nan 0.000 0.553 39 V N 0.506 120.251 119.914 -0.280 0.000 2.912 39 V HA 0.286 4.406 4.120 -0.000 0.000 0.238 39 V C -1.118 174.483 176.094 -0.823 0.000 1.859 39 V CA -0.558 61.549 62.300 -0.323 0.000 0.800 39 V CB 0.479 32.224 31.823 -0.130 0.000 1.233 39 V HN 1.223 nan 8.190 nan 0.000 0.523 40 H N 4.578 123.689 119.070 0.069 0.000 3.754 40 H HA 0.792 5.348 4.556 -0.000 0.000 0.335 40 H C -2.296 173.115 175.328 0.138 0.000 1.601 40 H CA -0.127 55.964 56.048 0.071 0.000 1.145 40 H CB 0.296 30.085 29.762 0.045 0.000 1.638 40 H HN 0.497 nan 8.280 nan 0.000 0.765 41 P HA 0.445 nan 4.420 nan 0.000 0.293 41 P C -1.398 176.006 177.300 0.173 0.000 1.289 41 P CA -0.184 63.119 63.100 0.339 0.000 0.789 41 P CB 1.975 34.011 31.700 0.560 0.000 2.014 42 F N -1.130 118.780 119.950 -0.066 0.000 2.773 42 F HA 0.577 5.104 4.527 -0.000 0.000 0.314 42 F C -2.236 173.516 175.800 -0.079 0.000 1.160 42 F CA -0.779 57.056 58.000 -0.275 0.000 0.920 42 F CB 0.992 39.876 39.000 -0.193 0.000 1.323 42 F HN 0.365 nan 8.300 nan 0.000 0.457 43 W N 1.981 122.521 121.300 -1.267 0.000 2.915 43 W HA 0.760 5.420 4.660 -0.000 0.000 0.337 43 W C -1.169 174.798 176.519 -0.919 0.000 1.102 43 W CA -1.128 55.740 57.345 -0.794 0.000 1.224 43 W CB 0.312 29.542 29.460 -0.383 0.000 1.416 43 W HN 0.776 nan 8.180 nan 0.000 0.503 44 T N -0.561 113.903 114.554 -0.151 0.000 2.927 44 T HA 0.855 5.205 4.350 -0.000 0.000 0.286 44 T C -0.051 174.612 174.700 -0.062 0.000 1.040 44 T CA -0.549 61.511 62.100 -0.067 0.000 1.010 44 T CB 1.479 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 0.259 109.037 108.800 -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 -0.754 174.109 174.900 -0.062 0.000 1.126 45 G CA -0.693 44.371 45.100 -0.060 0.000 0.865 45 G HN 0.793 nan 8.290 nan 0.000 0.474 46 E N 1.084 121.229 120.200 -0.091 0.000 4.559 46 E HA 0.645 4.995 4.350 -0.000 0.000 0.154 46 E C -0.528 176.012 176.600 -0.099 0.000 1.183 46 E CA -0.642 55.703 56.400 -0.091 0.000 0.787 46 E CB 0.707 30.339 29.700 -0.113 0.000 2.055 46 E HN 0.542 nan 8.360 nan 0.000 0.445 47 E N -0.958 119.163 120.200 -0.131 0.000 2.446 47 E HA 0.333 4.683 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 -0.561 55.755 56.400 -0.140 0.000 0.956 47 E CB 1.162 30.804 29.700 -0.096 0.000 1.138 47 E HN 0.356 nan 8.360 nan 0.000 0.428 48 R N 1.185 121.521 120.500 -0.272 0.000 2.766 48 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 48 R C -1.126 174.964 176.300 -0.349 0.000 1.035 48 R CA -0.837 54.938 56.100 -0.543 0.000 0.911 48 R CB 0.683 30.373 30.300 -1.017 0.000 1.243 48 R HN 0.464 nan 8.270 nan 0.000 0.460 49 F N 2.561 122.514 119.950 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 0.590 58.592 58.000 0.004 0.000 0.721 49 F CB -1.201 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 3.336 124.634 121.223 0.124 0.000 3.538 50 L HA -0.320 4.020 4.340 -0.000 0.000 0.534 50 L C 0.767 177.653 176.870 0.027 0.000 1.001 50 L CA 0.838 55.714 54.840 0.060 0.000 1.156 50 L CB -0.525 41.572 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 0.767 177.049 176.300 -0.032 0.000 1.006 51 D CA 1.216 55.200 54.000 -0.026 0.000 0.551 51 D CB -0.203 40.587 40.800 -0.015 0.000 0.709 51 D HN 0.974 nan 8.370 nan 0.000 0.251 52 T N -4.424 110.099 114.554 -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 0.915 62.983 62.100 -0.054 0.000 0.800 52 T CB -0.569 68.264 68.868 -0.057 0.000 1.145 52 T HN 0.763 nan 8.240 nan 0.000 0.837 53 E N 0.877 121.015 120.200 -0.103 0.000 4.934 53 E HA -0.224 4.126 4.350 -0.000 0.000 0.166 53 E C 1.356 177.855 176.600 -0.167 0.000 1.091 53 E CA 1.798 58.129 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 1.106 109.787 108.800 -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 0.337 174.976 174.900 -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 -3.189 116.993 120.500 -0.530 0.000 3.533 55 R HA 0.115 4.455 4.340 -0.000 0.000 0.028 55 R C 0.958 177.248 176.300 -0.017 0.000 0.822 55 R CA -0.090 55.873 56.100 -0.229 0.000 3.036 55 R CB -1.015 29.247 30.300 -0.063 0.000 0.845 55 R HN 1.707 nan 8.270 nan 0.000 0.535 56 V N 3.194 123.222 119.914 0.189 0.000 2.794 56 V HA -0.293 3.827 4.120 -0.000 0.000 0.162 56 V C 0.351 176.592 176.094 0.245 0.000 2.442 56 V CA 1.807 64.334 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 -0.393 120.161 120.400 0.256 0.000 2.588 57 D HA 0.372 5.012 4.640 -0.000 0.000 0.268 57 D C 0.533 176.973 176.300 0.233 0.000 1.176 57 D CA -0.322 53.810 54.000 0.220 0.000 1.080 57 D CB 0.718 41.686 40.800 0.280 0.000 1.186 57 D HN 0.643 nan 8.370 nan 0.000 0.619 58 K N -0.332 120.169 120.400 0.168 0.000 2.608 58 K HA -0.180 4.140 4.320 -0.000 0.000 0.281 58 K C 0.513 177.181 176.600 0.113 0.000 0.670 58 K CA 0.793 57.063 56.287 -0.028 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 0.242 120.270 119.950 0.130 0.000 1.521 59 F HA -0.474 4.053 4.527 -0.000 0.000 0.072 59 F C 1.786 177.680 175.800 0.158 0.000 0.199 59 F CA 1.137 59.219 58.000 0.138 0.000 0.334 59 F CB -1.738 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 0.159 119.051 118.700 0.319 0.000 1.329 60 N HA -0.359 4.381 4.740 -0.000 0.000 0.107 60 N C 1.211 176.896 175.510 0.293 0.000 0.292 60 N CA 2.885 56.040 53.050 0.174 0.000 0.913 60 N CB -0.990 37.580 38.487 0.138 0.000 0.559 60 N HN 0.670 nan 8.380 nan 0.000 1.418 61 K N 0.838 121.393 120.400 0.257 0.000 2.044 61 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 61 K C 2.106 178.828 176.600 0.203 0.000 1.049 61 K CA 1.757 58.159 56.287 0.191 0.000 0.927 61 K CB -0.306 32.282 32.500 0.146 0.000 0.713 61 K HN 0.439 nan 8.250 nan 0.000 0.443 62 R N 0.273 120.907 120.500 0.223 0.000 2.133 62 R HA -0.139 4.201 4.340 -0.000 0.000 0.247 62 R C 1.707 178.146 176.300 0.232 0.000 1.151 62 R CA 1.270 57.484 56.100 0.190 0.000 0.971 62 R CB -0.566 29.852 30.300 0.196 0.000 0.866 62 R HN 0.059 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 0.129 4.656 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 1.246 59.392 58.000 0.243 0.000 1.047 63 F CB -1.186 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 1.118 176.153 174.900 0.225 0.000 1.064 64 G CA 1.920 47.206 45.100 0.310 0.000 0.723 64 G HN 0.659 nan 8.290 nan 0.000 0.673 65 D N 0.812 121.317 120.400 0.175 0.000 2.156 65 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 65 D C 2.514 178.847 176.300 0.055 0.000 0.998 65 D CA 1.945 55.999 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 0.354 nan 8.370 nan 0.000 0.447 66 S N 0.344 116.064 115.700 0.034 0.000 2.404 66 S HA -0.203 4.266 4.470 -0.000 0.000 0.230 66 S C 1.574 176.082 174.600 -0.153 0.000 1.046 66 S CA 1.656 59.778 58.200 -0.130 0.000 1.135 66 S CB -0.718 62.311 63.200 -0.285 0.000 1.056 66 S HN 0.358 nan 8.310 nan 0.000 0.426 67 Y N 1.151 121.453 120.300 0.003 0.000 3.397 67 Y HA 0.466 5.016 4.550 -0.000 0.000 0.242 67 Y C 0.409 176.323 175.900 0.022 0.000 0.866 67 Y CA -0.239 57.870 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 -1.473 119.193 120.500 0.277 0.000 7.093 68 R HA 0.156 4.496 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 55.755 56.100 0.141 0.000 1.788 68 R CB -0.629 29.715 30.300 0.074 0.000 1.201 68 R HN 0.382 nan 8.270 nan 0.000 0.847 69 R N 0.637 121.199 120.500 0.103 0.000 2.397 69 R HA 0.360 4.700 4.340 -0.000 0.000 0.241 69 R C 0.850 177.218 176.300 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 -1.063 107.817 108.800 0.132 0.000 3.462 70 G HA2 0.083 4.043 3.960 -0.000 0.000 0.168 70 G HA3 0.083 4.043 3.960 -0.000 0.000 0.168 70 G C -0.360 174.679 174.900 0.231 0.000 1.220 70 G CA -0.073 45.178 45.100 0.253 0.000 0.862 70 G HN 0.061 nan 8.290 nan 0.000 0.812 71 S N -0.186 115.480 115.700 -0.057 0.000 2.639 71 S HA 0.294 4.764 4.470 -0.000 0.000 0.319 71 S C -0.338 174.156 174.600 -0.177 0.000 0.991 71 S CA -0.864 57.132 58.200 -0.340 0.000 0.858 71 S CB 1.747 64.343 63.200 -1.006 0.000 1.068 71 S HN 0.285 nan 8.310 nan 0.000 0.458 72 K N 1.401 121.731 120.400 -0.117 0.000 2.958 72 K HA 0.542 4.861 4.320 -0.000 0.000 0.304 72 K C 0.148 176.699 176.600 -0.081 0.000 0.995 72 K CA -0.623 55.629 56.287 -0.058 0.000 1.492 72 K CB 0.171 32.661 32.500 -0.016 0.000 1.842 72 K HN 0.479 nan 8.250 nan 0.000 0.725 73 K N 0.000 120.368 120.400 -0.053 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 -0.039 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543