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 3l74_1_U DATA FIRST_RESID 12 DATA SEQUENCE ELVDPLTTIR EHcEQTEKCV KARERLELcD ARVSSRSHTE EQcTEELFDF DATA SEQUENCE LHARDHcVAH KLFNKLK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.601 176.600 0.002 0.000 1.382 12 E CA 0.000 56.402 56.400 0.003 0.000 0.976 12 E CB 0.000 29.703 29.700 0.004 0.000 0.812 13 L N 1.578 122.803 121.223 0.004 0.000 4.183 13 L HA 0.359 4.699 4.340 0.000 0.000 0.258 13 L C -2.353 174.521 176.870 0.006 0.000 1.023 13 L CA -0.561 54.281 54.840 0.003 0.000 1.100 13 L CB 1.540 43.600 42.059 0.002 0.000 1.868 13 L HN 0.190 nan 8.230 nan 0.000 0.511 14 V N 3.257 123.175 119.914 0.006 0.000 2.569 14 V HA 0.377 4.497 4.120 0.000 0.000 0.301 14 V C -0.808 175.292 176.094 0.011 0.000 1.044 14 V CA -0.486 61.821 62.300 0.010 0.000 0.874 14 V CB 1.834 33.664 31.823 0.012 0.000 1.002 14 V HN 0.735 nan 8.190 nan 0.000 0.424 15 D N 7.690 128.098 120.400 0.014 0.000 2.358 15 D HA 0.201 4.841 4.640 0.000 0.000 0.258 15 D C -1.011 175.303 176.300 0.023 0.000 1.223 15 D CA -1.781 52.229 54.000 0.016 0.000 0.886 15 D CB 1.905 42.716 40.800 0.018 0.000 1.120 15 D HN 0.264 nan 8.370 nan 0.000 0.482 16 P HA -0.191 nan 4.420 nan 0.000 0.220 16 P C 1.600 178.928 177.300 0.046 0.000 1.144 16 P CA 0.344 63.463 63.100 0.032 0.000 0.800 16 P CB 0.374 32.092 31.700 0.029 0.000 0.772 17 L N 0.252 121.503 121.223 0.046 0.000 2.083 17 L HA -0.097 4.243 4.340 0.000 0.000 0.209 17 L C 2.137 179.039 176.870 0.053 0.000 1.083 17 L CA 2.162 57.034 54.840 0.054 0.000 0.752 17 L CB -1.577 40.512 42.059 0.050 0.000 0.899 17 L HN -0.080 nan 8.230 nan 0.000 0.433 18 T N -1.395 113.187 114.554 0.047 0.000 2.737 18 T HA -0.141 4.209 4.350 0.000 0.000 0.265 18 T C 1.727 176.462 174.700 0.059 0.000 1.038 18 T CA 1.769 63.900 62.100 0.050 0.000 1.144 18 T CB -0.573 68.320 68.868 0.041 0.000 0.866 18 T HN 0.391 nan 8.240 nan 0.000 0.434 19 T N 2.597 117.183 114.554 0.053 0.000 2.580 19 T HA -0.090 4.260 4.350 0.000 0.000 0.265 19 T C 1.993 176.745 174.700 0.087 0.000 1.063 19 T CA 1.452 63.586 62.100 0.057 0.000 1.170 19 T CB -0.625 68.266 68.868 0.039 0.000 0.863 19 T HN 0.302 nan 8.240 nan 0.000 0.418 20 I N 0.389 121.012 120.570 0.087 0.000 2.264 20 I HA -0.204 3.966 4.170 0.000 0.000 0.248 20 I C 2.856 179.049 176.117 0.125 0.000 1.111 20 I CA 1.364 62.739 61.300 0.123 0.000 1.382 20 I CB -0.399 37.661 38.000 0.100 0.000 1.060 20 I HN 0.151 nan 8.210 nan 0.000 0.418 21 R N 0.707 121.259 120.500 0.088 0.000 2.081 21 R HA -0.175 4.165 4.340 0.000 0.000 0.235 21 R C 2.203 178.555 176.300 0.087 0.000 1.131 21 R CA 1.524 57.667 56.100 0.071 0.000 0.960 21 R CB -0.140 30.200 30.300 0.066 0.000 0.856 21 R HN 0.465 nan 8.270 nan 0.000 0.436 22 E N -1.156 119.104 120.200 0.101 0.000 2.106 22 E HA -0.232 4.118 4.350 0.000 0.000 0.192 22 E C 1.815 178.485 176.600 0.116 0.000 0.984 22 E CA 1.267 57.729 56.400 0.103 0.000 0.806 22 E CB -0.163 29.592 29.700 0.092 0.000 0.750 22 E HN 0.433 nan 8.360 nan 0.000 0.458 23 H N 0.436 119.531 119.070 0.043 0.000 2.321 23 H HA -0.082 4.474 4.556 0.000 0.000 0.300 23 H C 1.947 177.297 175.328 0.038 0.000 1.087 23 H CA 1.673 57.742 56.048 0.036 0.000 1.319 23 H CB -0.493 29.287 29.762 0.030 0.000 1.379 23 H HN 0.115 nan 8.280 nan 0.000 0.501 24 c N 0.916 119.438 118.600 -0.130 0.000 2.419 24 c HA -0.065 4.505 4.570 0.000 0.000 0.281 24 c C 2.369 176.398 174.090 -0.102 0.000 1.336 24 c CA 1.154 57.376 56.329 -0.179 0.000 1.770 24 c CB -0.748 41.728 42.510 -0.057 0.000 1.929 24 c HN 0.683 nan 8.230 nan 0.000 0.509 25 E N 0.192 120.389 120.200 -0.005 0.000 2.472 25 E HA -0.138 4.212 4.350 0.000 0.000 0.200 25 E C 1.939 178.574 176.600 0.058 0.000 1.046 25 E CA 0.527 56.987 56.400 0.101 0.000 0.871 25 E CB -0.022 29.792 29.700 0.191 0.000 0.806 25 E HN 0.672 nan 8.360 nan 0.000 0.533 26 Q N -0.168 119.613 119.800 -0.031 0.000 2.424 26 Q HA 0.040 4.380 4.340 0.000 0.000 0.204 26 Q C 0.611 176.580 176.000 -0.053 0.000 0.933 26 Q CA 0.439 56.221 55.803 -0.034 0.000 0.929 26 Q CB 0.200 28.908 28.738 -0.051 0.000 1.037 26 Q HN 0.078 nan 8.270 nan 0.000 0.511 27 T N 1.789 116.294 114.554 -0.082 0.000 2.930 27 T HA -0.029 4.321 4.350 0.000 0.000 0.306 27 T C 1.362 176.049 174.700 -0.022 0.000 1.045 27 T CA 0.046 62.103 62.100 -0.071 0.000 1.134 27 T CB 1.163 69.974 68.868 -0.094 0.000 0.961 27 T HN 0.285 nan 8.240 nan 0.000 0.545 28 E N 2.810 122.997 120.200 -0.023 0.000 2.048 28 E HA -0.257 4.093 4.350 0.000 0.000 0.202 28 E C 1.815 178.417 176.600 0.004 0.000 1.021 28 E CA 1.839 58.234 56.400 -0.008 0.000 0.825 28 E CB 0.022 29.713 29.700 -0.015 0.000 0.756 28 E HN 0.573 nan 8.360 nan 0.000 0.454 29 K N -0.223 120.172 120.400 -0.009 0.000 2.044 29 K HA -0.197 4.123 4.320 0.000 0.000 0.210 29 K C 2.414 179.044 176.600 0.050 0.000 1.049 29 K CA 1.712 58.000 56.287 0.001 0.000 0.927 29 K CB -0.326 32.153 32.500 -0.034 0.000 0.713 29 K HN 0.303 nan 8.250 nan 0.000 0.443 30 C N 0.385 119.722 119.300 0.062 0.000 2.453 30 C HA -0.063 4.397 4.460 0.000 0.000 0.277 30 C C 2.738 177.873 174.990 0.242 0.000 1.262 30 C CA 0.278 59.407 59.018 0.184 0.000 1.718 30 C CB -0.592 27.233 27.740 0.141 0.000 2.031 30 C HN 0.260 nan 8.230 nan 0.000 0.480 31 V N 1.427 121.415 119.914 0.123 0.000 2.282 31 V HA -0.282 3.838 4.120 0.000 0.000 0.249 31 V C 2.453 178.581 176.094 0.056 0.000 1.057 31 V CA 2.002 64.347 62.300 0.075 0.000 1.032 31 V CB -0.685 31.160 31.823 0.036 0.000 0.645 31 V HN 0.586 nan 8.190 nan 0.000 0.447 32 K N 0.173 120.605 120.400 0.053 0.000 2.026 32 K HA -0.112 4.208 4.320 0.000 0.000 0.208 32 K C 2.366 178.998 176.600 0.054 0.000 1.048 32 K CA 1.480 57.789 56.287 0.037 0.000 0.929 32 K CB -0.474 32.042 32.500 0.026 0.000 0.713 32 K HN 0.469 nan 8.250 nan 0.000 0.439 33 A N 1.921 124.806 122.820 0.109 0.000 1.858 33 A HA -0.229 4.091 4.320 0.000 0.000 0.216 33 A C 2.132 179.777 177.584 0.102 0.000 1.190 33 A CA 1.910 54.040 52.037 0.155 0.000 0.617 33 A CB -0.532 18.637 19.000 0.281 0.000 0.827 33 A HN 0.200 nan 8.150 nan 0.000 0.443 34 R N 0.423 120.967 120.500 0.073 0.000 2.096 34 R HA -0.197 4.143 4.340 0.000 0.000 0.240 34 R C 1.974 178.188 176.300 -0.143 0.000 1.139 34 R CA 2.429 58.382 56.100 -0.244 0.000 0.952 34 R CB -0.889 29.261 30.300 -0.250 0.000 0.854 34 R HN 0.678 nan 8.270 nan 0.000 0.436 35 E N -0.112 120.053 120.200 -0.058 0.000 2.070 35 E HA -0.228 4.122 4.350 0.000 0.000 0.197 35 E C 2.014 178.590 176.600 -0.040 0.000 1.004 35 E CA 1.668 58.042 56.400 -0.044 0.000 0.805 35 E CB -0.031 29.658 29.700 -0.018 0.000 0.744 35 E HN 0.398 nan 8.360 nan 0.000 0.451 36 R N -0.035 120.451 120.500 -0.022 0.000 2.120 36 R HA -0.145 4.195 4.340 0.000 0.000 0.234 36 R C 2.486 178.768 176.300 -0.030 0.000 1.123 36 R CA 0.883 56.972 56.100 -0.017 0.000 0.975 36 R CB -0.333 29.968 30.300 0.002 0.000 0.866 36 R HN 0.221 nan 8.270 nan 0.000 0.446 37 L N 1.663 122.856 121.223 -0.049 0.000 2.027 37 L HA -0.107 4.233 4.340 0.000 0.000 0.206 37 L C 1.814 178.639 176.870 -0.076 0.000 1.074 37 L CA 1.784 56.583 54.840 -0.067 0.000 0.745 37 L CB -0.380 41.609 42.059 -0.116 0.000 0.898 37 L HN 0.072 nan 8.230 nan 0.000 0.433 38 E N -0.355 119.790 120.200 -0.092 0.000 2.118 38 E HA -0.248 4.102 4.350 0.000 0.000 0.195 38 E C 2.237 178.807 176.600 -0.051 0.000 0.992 38 E CA 1.625 57.980 56.400 -0.076 0.000 0.804 38 E CB -0.329 29.323 29.700 -0.079 0.000 0.741 38 E HN 0.532 nan 8.360 nan 0.000 0.458 39 L N 0.375 121.572 121.223 -0.044 0.000 2.027 39 L HA -0.194 4.146 4.340 0.000 0.000 0.206 39 L C 2.850 179.702 176.870 -0.030 0.000 1.074 39 L CA 0.813 55.634 54.840 -0.032 0.000 0.745 39 L CB -0.558 41.485 42.059 -0.026 0.000 0.898 39 L HN 0.337 nan 8.230 nan 0.000 0.433 40 c N 0.479 119.059 118.600 -0.034 0.000 2.436 40 c HA -0.229 4.341 4.570 0.000 0.000 0.277 40 c C 2.569 176.639 174.090 -0.034 0.000 1.241 40 c CA 1.486 57.795 56.329 -0.033 0.000 1.721 40 c CB -0.615 41.873 42.510 -0.037 0.000 2.043 40 c HN 0.670 nan 8.230 nan 0.000 0.472 41 D N 0.284 120.660 120.400 -0.039 0.000 2.126 41 D HA -0.151 4.489 4.640 0.000 0.000 0.190 41 D C 2.220 178.503 176.300 -0.029 0.000 1.001 41 D CA 2.366 56.344 54.000 -0.037 0.000 0.841 41 D CB -0.205 40.569 40.800 -0.043 0.000 0.949 41 D HN 0.582 nan 8.370 nan 0.000 0.446 42 A N 0.657 123.460 122.820 -0.029 0.000 1.859 42 A HA -0.283 4.037 4.320 0.000 0.000 0.217 42 A C 2.228 179.801 177.584 -0.018 0.000 1.198 42 A CA 2.740 54.763 52.037 -0.023 0.000 0.629 42 A CB -0.952 18.035 19.000 -0.023 0.000 0.830 42 A HN 0.511 nan 8.150 nan 0.000 0.446 43 R N -0.706 119.783 120.500 -0.019 0.000 2.092 43 R HA -0.026 4.314 4.340 0.000 0.000 0.231 43 R C 1.662 177.953 176.300 -0.014 0.000 1.119 43 R CA 1.648 57.740 56.100 -0.015 0.000 0.970 43 R CB -0.957 29.334 30.300 -0.015 0.000 0.864 43 R HN 0.237 nan 8.270 nan 0.000 0.440 44 V N 1.287 121.189 119.914 -0.019 0.000 2.358 44 V HA -0.184 3.936 4.120 0.000 0.000 0.246 44 V C 2.230 178.315 176.094 -0.014 0.000 1.047 44 V CA 2.077 64.365 62.300 -0.019 0.000 1.035 44 V CB -0.352 31.454 31.823 -0.027 0.000 0.658 44 V HN 0.406 nan 8.190 nan 0.000 0.452 45 S N 0.914 116.606 115.700 -0.014 0.000 2.402 45 S HA -0.150 4.320 4.470 0.000 0.000 0.229 45 S C 2.123 176.719 174.600 -0.005 0.000 1.021 45 S CA 1.509 59.703 58.200 -0.010 0.000 0.974 45 S CB -0.301 62.892 63.200 -0.013 0.000 0.800 45 S HN 0.815 nan 8.310 nan 0.000 0.484 46 S N 0.792 116.489 115.700 -0.005 0.000 2.522 46 S HA 0.132 4.602 4.470 0.000 0.000 0.227 46 S C 0.740 175.343 174.600 0.004 0.000 0.986 46 S CA -0.047 58.151 58.200 -0.002 0.000 0.929 46 S CB 0.010 63.208 63.200 -0.004 0.000 0.769 46 S HN 0.280 nan 8.310 nan 0.000 0.529 47 R N 0.863 121.367 120.500 0.007 0.000 2.598 47 R HA 0.621 4.961 4.340 0.000 0.000 0.279 47 R C 0.046 176.363 176.300 0.028 0.000 0.984 47 R CA -0.193 55.918 56.100 0.018 0.000 0.999 47 R CB 1.090 31.401 30.300 0.018 0.000 1.114 47 R HN 0.017 nan 8.270 nan 0.000 0.493 48 S N 0.915 116.645 115.700 0.050 0.000 2.578 48 S HA 0.122 4.592 4.470 0.000 0.000 0.231 48 S C -0.610 174.078 174.600 0.146 0.000 0.994 48 S CA -0.031 58.209 58.200 0.067 0.000 0.956 48 S CB -0.121 63.106 63.200 0.045 0.000 0.870 48 S HN 0.670 nan 8.310 nan 0.000 0.494 49 H N 1.121 120.186 119.070 -0.008 0.000 2.806 49 H HA 0.374 4.930 4.556 0.000 0.000 0.218 49 H C -0.725 174.598 175.328 -0.008 0.000 1.392 49 H CA -0.136 55.907 56.048 -0.007 0.000 1.358 49 H CB 0.220 29.978 29.762 -0.006 0.000 1.944 49 H HN 0.101 nan 8.280 nan 0.000 0.530 50 T N -0.012 114.494 114.554 -0.080 0.000 2.886 50 T HA 0.213 4.563 4.350 0.000 0.000 0.292 50 T C 0.645 175.282 174.700 -0.104 0.000 1.012 50 T CA -0.544 61.501 62.100 -0.091 0.000 0.982 50 T CB 1.249 70.095 68.868 -0.037 0.000 1.018 50 T HN 0.349 nan 8.240 nan 0.000 0.451 51 E N 1.966 122.102 120.200 -0.106 0.000 2.299 51 E HA 0.029 4.379 4.350 0.000 0.000 0.193 51 E C 0.779 177.342 176.600 -0.063 0.000 0.998 51 E CA 0.182 56.529 56.400 -0.087 0.000 0.851 51 E CB 0.032 29.682 29.700 -0.083 0.000 0.795 51 E HN 0.804 nan 8.360 nan 0.000 0.492 52 E N 1.223 121.390 120.200 -0.055 0.000 2.492 52 E HA -0.114 4.236 4.350 0.000 0.000 0.266 52 E C -0.393 176.176 176.600 -0.051 0.000 1.047 52 E CA 0.665 57.036 56.400 -0.049 0.000 0.968 52 E CB 0.441 30.116 29.700 -0.041 0.000 0.960 52 E HN -0.028 nan 8.360 nan 0.000 0.452 53 Q N 1.791 121.556 119.800 -0.058 0.000 2.462 53 Q HA 0.353 4.693 4.340 0.000 0.000 0.285 53 Q C -1.020 174.931 176.000 -0.082 0.000 1.035 53 Q CA -0.961 54.801 55.803 -0.068 0.000 0.799 53 Q CB 1.917 30.608 28.738 -0.077 0.000 1.452 53 Q HN 0.600 nan 8.270 nan 0.000 0.404 54 c N 1.059 119.606 118.600 -0.088 0.000 2.563 54 c HA 0.132 4.702 4.570 0.000 0.000 0.307 54 c C 1.763 175.764 174.090 -0.149 0.000 1.371 54 c CA -0.111 56.162 56.329 -0.093 0.000 1.772 54 c CB -1.351 41.120 42.510 -0.064 0.000 2.283 54 c HN 0.854 nan 8.230 nan 0.000 0.570 55 T N 1.242 115.654 114.554 -0.236 0.000 2.652 55 T HA -0.255 4.095 4.350 0.000 0.000 0.267 55 T C 1.797 176.148 174.700 -0.582 0.000 1.039 55 T CA 2.062 63.866 62.100 -0.492 0.000 1.153 55 T CB -0.146 68.380 68.868 -0.570 0.000 0.863 55 T HN 0.781 nan 8.240 nan 0.000 0.428 56 E N 1.044 121.037 120.200 -0.344 0.000 2.065 56 E HA -0.276 4.074 4.350 0.000 0.000 0.201 56 E C 2.026 178.610 176.600 -0.027 0.000 1.016 56 E CA 1.748 58.054 56.400 -0.157 0.000 0.818 56 E CB -0.074 29.582 29.700 -0.073 0.000 0.749 56 E HN 0.494 nan 8.360 nan 0.000 0.453 57 E N 0.482 120.666 120.200 -0.027 0.000 2.110 57 E HA -0.166 4.184 4.350 0.000 0.000 0.193 57 E C 1.932 178.604 176.600 0.120 0.000 0.988 57 E CA 0.965 57.389 56.400 0.039 0.000 0.804 57 E CB -0.328 29.375 29.700 0.004 0.000 0.745 57 E HN 0.281 nan 8.360 nan 0.000 0.458 58 L N -0.007 121.263 121.223 0.079 0.000 2.046 58 L HA -0.130 4.210 4.340 0.000 0.000 0.208 58 L C 1.772 178.887 176.870 0.408 0.000 1.077 58 L CA 1.730 56.693 54.840 0.206 0.000 0.747 58 L CB -0.491 41.632 42.059 0.107 0.000 0.896 58 L HN 0.022 nan 8.230 nan 0.000 0.432 59 F N 0.450 120.473 119.950 0.123 0.000 2.113 59 F HA -0.161 4.366 4.527 0.000 0.000 0.297 59 F C 2.489 178.366 175.800 0.129 0.000 1.103 59 F CA 1.226 59.294 58.000 0.114 0.000 1.248 59 F CB -1.355 37.693 39.000 0.081 0.000 0.999 59 F HN 0.209 nan 8.300 nan 0.000 0.475 60 D N -0.382 120.198 120.400 0.301 0.000 2.158 60 D HA -0.231 4.409 4.640 0.000 0.000 0.197 60 D C 2.160 178.581 176.300 0.202 0.000 0.995 60 D CA 1.141 55.244 54.000 0.172 0.000 0.846 60 D CB -0.688 40.179 40.800 0.113 0.000 0.941 60 D HN 0.241 nan 8.370 nan 0.000 0.456 61 F N 1.305 121.328 119.950 0.121 0.000 2.053 61 F HA -0.056 4.471 4.527 0.000 0.000 0.292 61 F C 2.250 178.122 175.800 0.120 0.000 1.125 61 F CA 0.979 59.037 58.000 0.097 0.000 1.193 61 F CB -0.627 38.418 39.000 0.076 0.000 0.996 61 F HN -0.158 nan 8.300 nan 0.000 0.470 62 L N -0.085 121.105 121.223 -0.055 0.000 2.081 62 L HA -0.305 4.035 4.340 0.000 0.000 0.212 62 L C 2.770 179.563 176.870 -0.128 0.000 1.080 62 L CA 1.788 56.533 54.840 -0.158 0.000 0.754 62 L CB -1.165 40.943 42.059 0.082 0.000 0.893 62 L HN 0.371 nan 8.230 nan 0.000 0.433 63 H N 0.383 119.398 119.070 -0.091 0.000 2.321 63 H HA -0.153 4.403 4.556 0.000 0.000 0.300 63 H C 2.083 177.368 175.328 -0.072 0.000 1.087 63 H CA 1.877 57.886 56.048 -0.065 0.000 1.319 63 H CB 0.244 29.995 29.762 -0.018 0.000 1.379 63 H HN 0.322 nan 8.280 nan 0.000 0.501 64 A N 1.366 124.266 122.820 0.134 0.000 1.897 64 A HA -0.098 4.222 4.320 0.000 0.000 0.215 64 A C 2.681 180.209 177.584 -0.094 0.000 1.181 64 A CA 1.253 53.313 52.037 0.037 0.000 0.620 64 A CB -0.552 18.439 19.000 -0.015 0.000 0.821 64 A HN 0.445 nan 8.150 nan 0.000 0.443 65 R N -0.183 120.145 120.500 -0.286 0.000 2.070 65 R HA -0.167 4.173 4.340 0.000 0.000 0.232 65 R C 1.453 177.667 176.300 -0.144 0.000 1.138 65 R CA 1.950 57.871 56.100 -0.299 0.000 0.936 65 R CB -0.458 29.491 30.300 -0.585 0.000 0.839 65 R HN 0.401 nan 8.270 nan 0.000 0.429 66 D N -0.274 120.033 120.400 -0.154 0.000 2.182 66 D HA -0.207 4.433 4.640 0.000 0.000 0.201 66 D C 1.831 178.096 176.300 -0.059 0.000 0.986 66 D CA 1.066 55.003 54.000 -0.104 0.000 0.847 66 D CB -0.500 40.220 40.800 -0.134 0.000 0.942 66 D HN 0.424 nan 8.370 nan 0.000 0.467 67 H N 0.590 119.570 119.070 -0.150 0.000 2.387 67 H HA -0.112 4.444 4.556 0.000 0.000 0.299 67 H C 2.200 177.548 175.328 0.032 0.000 1.090 67 H CA 1.331 57.328 56.048 -0.085 0.000 1.332 67 H CB -0.565 29.148 29.762 -0.081 0.000 1.386 67 H HN 0.200 nan 8.280 nan 0.000 0.516 68 c N 0.438 119.179 118.600 0.235 0.000 2.446 68 c HA -0.048 4.522 4.570 0.000 0.000 0.277 68 c C 2.960 177.117 174.090 0.111 0.000 1.275 68 c CA 0.942 57.364 56.329 0.156 0.000 1.727 68 c CB -1.179 41.351 42.510 0.033 0.000 2.010 68 c HN 0.407 nan 8.230 nan 0.000 0.486 69 V N 2.235 122.178 119.914 0.048 0.000 2.287 69 V HA -0.179 3.941 4.120 0.000 0.000 0.248 69 V C 3.031 179.128 176.094 0.006 0.000 1.053 69 V CA 2.291 64.611 62.300 0.033 0.000 1.027 69 V CB -1.634 30.191 31.823 0.002 0.000 0.646 69 V HN 0.691 nan 8.190 nan 0.000 0.447 70 A N -0.429 122.352 122.820 -0.065 0.000 1.927 70 A HA -0.332 3.988 4.320 0.000 0.000 0.220 70 A C 2.000 179.438 177.584 -0.244 0.000 1.185 70 A CA 2.639 54.542 52.037 -0.223 0.000 0.639 70 A CB -0.882 17.920 19.000 -0.330 0.000 0.820 70 A HN 0.719 nan 8.150 nan 0.000 0.451 71 H N -0.848 118.128 119.070 -0.157 0.000 2.423 71 H HA 0.016 4.572 4.556 0.000 0.000 0.297 71 H C 1.957 177.260 175.328 -0.042 0.000 1.075 71 H CA 1.832 57.819 56.048 -0.101 0.000 1.342 71 H CB 0.069 29.802 29.762 -0.048 0.000 1.395 71 H HN 0.482 nan 8.280 nan 0.000 0.530 72 K N -0.473 119.992 120.400 0.109 0.000 2.214 72 K HA 0.073 4.393 4.320 0.000 0.000 0.201 72 K C 1.772 178.429 176.600 0.095 0.000 1.049 72 K CA 0.095 56.439 56.287 0.095 0.000 0.978 72 K CB -0.384 32.180 32.500 0.107 0.000 0.842 72 K HN -0.023 nan 8.250 nan 0.000 0.474 73 L N 1.027 122.310 121.223 0.100 0.000 2.030 73 L HA -0.198 4.142 4.340 0.000 0.000 0.222 73 L C 1.694 178.742 176.870 0.296 0.000 1.082 73 L CA 1.910 56.852 54.840 0.169 0.000 0.785 73 L CB -0.646 41.520 42.059 0.178 0.000 0.895 73 L HN 0.260 nan 8.230 nan 0.000 0.439 74 F N -0.868 119.070 119.950 -0.020 0.000 2.451 74 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 74 F C 2.200 177.989 175.800 -0.017 0.000 1.101 74 F CA 0.297 58.282 58.000 -0.024 0.000 1.436 74 F CB -0.288 38.689 39.000 -0.038 0.000 1.074 74 F HN 0.310 nan 8.300 nan 0.000 0.553 75 N N 0.764 119.568 118.700 0.174 0.000 2.289 75 N HA -0.135 4.605 4.740 0.000 0.000 0.184 75 N C 1.295 176.839 175.510 0.056 0.000 1.016 75 N CA 1.153 54.258 53.050 0.091 0.000 0.872 75 N CB -0.140 38.389 38.487 0.069 0.000 0.973 75 N HN 0.386 nan 8.380 nan 0.000 0.433 76 K N -0.087 120.348 120.400 0.059 0.000 2.361 76 K HA 0.224 4.544 4.320 0.000 0.000 0.194 76 K C 0.493 177.093 176.600 0.001 0.000 1.032 76 K CA -0.018 56.286 56.287 0.028 0.000 1.048 76 K CB 0.662 33.181 32.500 0.032 0.000 0.842 76 K HN 0.031 nan 8.250 nan 0.000 0.526 77 L N 1.256 122.468 121.223 -0.019 0.000 2.421 77 L HA 0.265 4.605 4.340 0.000 0.000 0.263 77 L C 0.412 177.222 176.870 -0.100 0.000 1.122 77 L CA -0.603 54.182 54.840 -0.090 0.000 0.804 77 L CB 0.813 42.748 42.059 -0.206 0.000 1.150 77 L HN -0.024 nan 8.230 nan 0.000 0.457 78 K N 0.000 120.336 120.400 -0.107 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.235 56.287 -0.086 0.000 0.838 78 K CB 0.000 32.462 32.500 -0.062 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543