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 3h1l_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 0.000 176.599 176.600 -0.001 0.000 1.382 12 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 12 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 13 L N -1.230 119.993 121.223 -0.002 0.000 2.322 13 L HA 0.893 5.233 4.340 -0.000 0.000 0.252 13 L C -1.077 175.792 176.870 -0.002 0.000 1.055 13 L CA -1.045 53.793 54.840 -0.003 0.000 0.849 13 L CB 2.233 44.288 42.059 -0.006 0.000 1.446 13 L HN -0.227 nan 8.230 nan 0.000 0.416 14 V N 0.390 120.302 119.914 -0.003 0.000 2.588 14 V HA 0.328 4.448 4.120 -0.000 0.000 0.304 14 V C -1.143 174.948 176.094 -0.005 0.000 1.042 14 V CA -0.253 62.046 62.300 -0.001 0.000 0.877 14 V CB 1.658 33.482 31.823 0.002 0.000 0.996 14 V HN 0.799 nan 8.190 nan 0.000 0.425 15 D N 6.980 127.378 120.400 -0.003 0.000 2.365 15 D HA 0.266 4.906 4.640 -0.000 0.000 0.237 15 D C -1.025 175.272 176.300 -0.005 0.000 1.190 15 D CA -2.082 51.913 54.000 -0.009 0.000 0.867 15 D CB 1.783 42.579 40.800 -0.006 0.000 1.050 15 D HN 0.255 nan 8.370 nan 0.000 0.491 16 P HA -0.227 nan 4.420 nan 0.000 0.219 16 P C 1.551 178.855 177.300 0.006 0.000 1.144 16 P CA 0.479 63.576 63.100 -0.005 0.000 0.806 16 P CB 0.427 32.115 31.700 -0.020 0.000 0.771 17 L N 0.881 122.103 121.223 -0.002 0.000 2.005 17 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 17 L C 2.559 179.445 176.870 0.026 0.000 1.072 17 L CA 2.900 57.746 54.840 0.009 0.000 0.744 17 L CB -1.843 40.214 42.059 -0.003 0.000 0.895 17 L HN 0.050 nan 8.230 nan 0.000 0.433 18 T N -4.461 110.108 114.554 0.024 0.000 2.720 18 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 18 T C 1.830 176.557 174.700 0.046 0.000 1.037 18 T CA 1.903 64.024 62.100 0.035 0.000 1.144 18 T CB -1.318 67.567 68.868 0.028 0.000 0.864 18 T HN 0.386 nan 8.240 nan 0.000 0.444 19 T N 2.545 117.124 114.554 0.042 0.000 2.607 19 T HA 0.000 4.350 4.350 -0.000 0.000 0.267 19 T C 1.902 176.652 174.700 0.083 0.000 1.049 19 T CA 1.808 63.939 62.100 0.053 0.000 1.162 19 T CB -0.589 68.302 68.868 0.038 0.000 0.863 19 T HN 0.464 nan 8.240 nan 0.000 0.424 20 I N 0.547 121.167 120.570 0.084 0.000 2.700 20 I HA -0.123 4.047 4.170 -0.000 0.000 0.261 20 I C 2.607 178.781 176.117 0.096 0.000 1.219 20 I CA 1.051 62.424 61.300 0.121 0.000 1.463 20 I CB -0.415 37.651 38.000 0.108 0.000 1.092 20 I HN 0.155 nan 8.210 nan 0.000 0.452 21 R N 0.775 121.317 120.500 0.070 0.000 2.119 21 R HA -0.081 4.259 4.340 -0.000 0.000 0.222 21 R C 2.061 178.404 176.300 0.071 0.000 1.088 21 R CA 0.925 57.057 56.100 0.053 0.000 0.984 21 R CB -0.074 30.258 30.300 0.053 0.000 0.884 21 R HN 0.468 nan 8.270 nan 0.000 0.447 22 E N -0.319 119.935 120.200 0.090 0.000 2.028 22 E HA -0.236 4.114 4.350 -0.000 0.000 0.191 22 E C 1.878 178.548 176.600 0.117 0.000 0.988 22 E CA 1.421 57.881 56.400 0.099 0.000 0.799 22 E CB -0.216 29.539 29.700 0.091 0.000 0.755 22 E HN 0.381 nan 8.360 nan 0.000 0.447 23 H N 0.465 119.561 119.070 0.043 0.000 2.353 23 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 23 H C 1.917 177.270 175.328 0.041 0.000 1.090 23 H CA 1.648 57.718 56.048 0.038 0.000 1.327 23 H CB -0.536 29.245 29.762 0.031 0.000 1.383 23 H HN 0.132 nan 8.280 nan 0.000 0.508 24 c N 0.780 119.225 118.600 -0.257 0.000 2.450 24 c HA -0.020 4.550 4.570 -0.000 0.000 0.279 24 c C 2.357 176.375 174.090 -0.119 0.000 1.335 24 c CA 0.932 57.085 56.329 -0.294 0.000 1.749 24 c CB -0.644 41.776 42.510 -0.150 0.000 1.963 24 c HN 0.683 nan 8.230 nan 0.000 0.501 25 E N 0.145 120.346 120.200 0.000 0.000 2.515 25 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 25 E C 1.865 178.521 176.600 0.093 0.000 1.071 25 E CA 0.631 57.108 56.400 0.130 0.000 0.880 25 E CB -0.042 29.787 29.700 0.216 0.000 0.828 25 E HN 0.602 nan 8.360 nan 0.000 0.540 26 Q N -0.253 119.557 119.800 0.017 0.000 2.339 26 Q HA 0.043 4.383 4.340 -0.000 0.000 0.205 26 Q C 0.387 176.385 176.000 -0.003 0.000 0.925 26 Q CA 0.393 56.210 55.803 0.023 0.000 0.898 26 Q CB 0.484 29.252 28.738 0.051 0.000 1.013 26 Q HN 0.033 nan 8.270 nan 0.000 0.504 27 T N 1.154 115.672 114.554 -0.060 0.000 2.906 27 T HA -0.140 4.210 4.350 -0.000 0.000 0.329 27 T C 1.154 175.845 174.700 -0.014 0.000 1.091 27 T CA 0.387 62.450 62.100 -0.062 0.000 1.127 27 T CB 0.535 69.341 68.868 -0.102 0.000 1.035 27 T HN 0.299 nan 8.240 nan 0.000 0.547 28 E N 2.421 122.610 120.200 -0.018 0.000 2.048 28 E HA -0.211 4.139 4.350 -0.000 0.000 0.202 28 E C 1.931 178.533 176.600 0.004 0.000 1.021 28 E CA 1.969 58.365 56.400 -0.006 0.000 0.825 28 E CB -0.086 29.604 29.700 -0.016 0.000 0.756 28 E HN 0.621 nan 8.360 nan 0.000 0.454 29 K N -0.599 119.796 120.400 -0.007 0.000 2.097 29 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 29 K C 2.436 179.074 176.600 0.062 0.000 1.050 29 K CA 1.223 57.515 56.287 0.008 0.000 0.938 29 K CB -0.299 32.186 32.500 -0.024 0.000 0.718 29 K HN 0.288 nan 8.250 nan 0.000 0.442 30 C N 0.408 119.754 119.300 0.076 0.000 2.429 30 C HA -0.077 4.383 4.460 -0.000 0.000 0.277 30 C C 2.691 177.822 174.990 0.234 0.000 1.262 30 C CA 0.347 59.491 59.018 0.211 0.000 1.733 30 C CB -0.658 27.188 27.740 0.177 0.000 2.010 30 C HN 0.225 nan 8.230 nan 0.000 0.483 31 V N 1.340 121.324 119.914 0.118 0.000 2.295 31 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 31 V C 2.447 178.569 176.094 0.047 0.000 1.049 31 V CA 1.707 64.048 62.300 0.068 0.000 1.024 31 V CB -0.543 31.304 31.823 0.040 0.000 0.648 31 V HN 0.465 nan 8.190 nan 0.000 0.447 32 K N 0.313 120.740 120.400 0.046 0.000 2.362 32 K HA 0.068 4.388 4.320 -0.000 0.000 0.200 32 K C 1.922 178.548 176.600 0.043 0.000 1.046 32 K CA 1.278 57.583 56.287 0.031 0.000 0.952 32 K CB -0.464 32.049 32.500 0.022 0.000 0.753 32 K HN 0.521 nan 8.250 nan 0.000 0.466 33 A N 0.844 123.718 122.820 0.089 0.000 1.942 33 A HA -0.019 4.301 4.320 -0.000 0.000 0.209 33 A C 2.149 179.775 177.584 0.069 0.000 1.214 33 A CA 0.577 52.687 52.037 0.121 0.000 0.686 33 A CB -0.158 18.974 19.000 0.221 0.000 0.871 33 A HN 0.165 nan 8.150 nan 0.000 0.460 34 R N 1.036 121.550 120.500 0.024 0.000 2.120 34 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 34 R C 1.761 177.962 176.300 -0.164 0.000 1.123 34 R CA 2.195 58.131 56.100 -0.274 0.000 0.975 34 R CB -0.589 29.527 30.300 -0.307 0.000 0.866 34 R HN 0.659 nan 8.270 nan 0.000 0.446 35 E N 0.075 120.234 120.200 -0.069 0.000 2.047 35 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 35 E C 1.880 178.454 176.600 -0.044 0.000 0.987 35 E CA 1.004 57.373 56.400 -0.051 0.000 0.799 35 E CB 0.009 29.695 29.700 -0.023 0.000 0.752 35 E HN 0.378 nan 8.360 nan 0.000 0.449 36 R N 0.179 120.664 120.500 -0.026 0.000 2.105 36 R HA -0.167 4.173 4.340 -0.000 0.000 0.239 36 R C 2.524 178.806 176.300 -0.031 0.000 1.135 36 R CA 1.240 57.330 56.100 -0.017 0.000 0.967 36 R CB -0.423 29.879 30.300 0.003 0.000 0.861 36 R HN 0.227 nan 8.270 nan 0.000 0.442 37 L N 1.486 122.679 121.223 -0.050 0.000 2.027 37 L HA -0.113 4.227 4.340 -0.000 0.000 0.206 37 L C 1.913 178.738 176.870 -0.076 0.000 1.074 37 L CA 1.855 56.655 54.840 -0.067 0.000 0.745 37 L CB -0.435 41.559 42.059 -0.108 0.000 0.898 37 L HN 0.032 nan 8.230 nan 0.000 0.433 38 E N 0.065 120.209 120.200 -0.093 0.000 2.130 38 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 38 E C 2.291 178.859 176.600 -0.052 0.000 0.998 38 E CA 1.750 58.104 56.400 -0.078 0.000 0.806 38 E CB -0.503 29.150 29.700 -0.080 0.000 0.738 38 E HN 0.558 nan 8.360 nan 0.000 0.459 39 L N 0.176 121.373 121.223 -0.044 0.000 2.027 39 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 39 L C 2.931 179.783 176.870 -0.029 0.000 1.074 39 L CA 1.221 56.042 54.840 -0.031 0.000 0.745 39 L CB -0.669 41.374 42.059 -0.025 0.000 0.898 39 L HN 0.253 nan 8.230 nan 0.000 0.433 40 c N 0.604 119.185 118.600 -0.032 0.000 2.413 40 c HA -0.245 4.325 4.570 -0.000 0.000 0.278 40 c C 2.608 176.679 174.090 -0.032 0.000 1.224 40 c CA 1.512 57.822 56.329 -0.031 0.000 1.732 40 c CB -0.704 41.785 42.510 -0.035 0.000 2.050 40 c HN 0.706 nan 8.230 nan 0.000 0.463 41 D N 0.332 120.709 120.400 -0.038 0.000 2.170 41 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 41 D C 2.166 178.449 176.300 -0.028 0.000 1.004 41 D CA 2.359 56.337 54.000 -0.036 0.000 0.860 41 D CB -0.190 40.584 40.800 -0.043 0.000 0.931 41 D HN 0.608 nan 8.370 nan 0.000 0.448 42 A N 0.489 123.292 122.820 -0.028 0.000 1.877 42 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 42 A C 2.245 179.819 177.584 -0.017 0.000 1.186 42 A CA 2.229 54.253 52.037 -0.022 0.000 0.620 42 A CB -0.775 18.212 19.000 -0.022 0.000 0.822 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 R N -0.730 119.760 120.500 -0.017 0.000 2.093 43 R HA 0.023 4.363 4.340 -0.000 0.000 0.224 43 R C 1.590 177.883 176.300 -0.012 0.000 1.101 43 R CA 1.470 57.563 56.100 -0.013 0.000 0.979 43 R CB -0.790 29.502 30.300 -0.013 0.000 0.877 43 R HN 0.220 nan 8.270 nan 0.000 0.441 44 V N 1.224 121.128 119.914 -0.017 0.000 2.379 44 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 44 V C 2.260 178.347 176.094 -0.012 0.000 1.044 44 V CA 1.948 64.238 62.300 -0.017 0.000 1.036 44 V CB -0.310 31.498 31.823 -0.025 0.000 0.664 44 V HN 0.361 nan 8.190 nan 0.000 0.453 45 S N 1.094 116.786 115.700 -0.013 0.000 2.348 45 S HA -0.210 4.260 4.470 -0.000 0.000 0.221 45 S C 2.288 176.886 174.600 -0.003 0.000 1.033 45 S CA 1.890 60.085 58.200 -0.009 0.000 1.010 45 S CB -0.429 62.764 63.200 -0.012 0.000 0.891 45 S HN 0.816 nan 8.310 nan 0.000 0.442 46 S N 1.956 117.654 115.700 -0.004 0.000 2.338 46 S HA -0.048 4.422 4.470 -0.000 0.000 0.218 46 S C 1.122 175.726 174.600 0.006 0.000 1.032 46 S CA 0.513 58.713 58.200 -0.000 0.000 0.999 46 S CB -0.578 62.620 63.200 -0.003 0.000 0.905 46 S HN 0.296 nan 8.310 nan 0.000 0.439 47 R N 3.424 123.928 120.500 0.006 0.000 2.561 47 R HA 0.175 4.515 4.340 -0.000 0.000 0.347 47 R C -0.937 175.379 176.300 0.026 0.000 0.916 47 R CA 0.122 56.230 56.100 0.014 0.000 1.063 47 R CB -1.184 29.121 30.300 0.009 0.000 0.916 47 R HN 0.351 nan 8.270 nan 0.000 0.410 48 S N 4.499 120.223 115.700 0.040 0.000 2.513 48 S HA 0.182 4.652 4.470 -0.000 0.000 0.276 48 S C -0.684 174.003 174.600 0.145 0.000 1.254 48 S CA -0.211 58.031 58.200 0.069 0.000 1.053 48 S CB 0.461 63.690 63.200 0.049 0.000 0.958 48 S HN 0.819 nan 8.310 nan 0.000 0.491 49 H N 0.228 119.294 119.070 -0.007 0.000 3.012 49 H HA -0.134 4.422 4.556 -0.000 0.000 0.346 49 H C 0.141 175.465 175.328 -0.007 0.000 1.292 49 H CA 0.955 56.999 56.048 -0.006 0.000 1.211 49 H CB -1.332 28.427 29.762 -0.005 0.000 1.537 49 H HN 0.613 nan 8.280 nan 0.000 0.446 50 T N -1.197 113.340 114.554 -0.028 0.000 2.892 50 T HA 0.487 4.837 4.350 -0.000 0.000 0.280 50 T C 0.993 175.650 174.700 -0.071 0.000 1.004 50 T CA 0.356 62.436 62.100 -0.033 0.000 0.950 50 T CB 1.493 70.351 68.868 -0.018 0.000 1.309 50 T HN 0.467 nan 8.240 nan 0.000 0.592 51 E N -0.817 119.354 120.200 -0.049 0.000 2.712 51 E HA 0.261 4.611 4.350 -0.000 0.000 0.221 51 E C -0.011 176.565 176.600 -0.039 0.000 0.943 51 E CA -0.179 56.191 56.400 -0.050 0.000 1.259 51 E CB 0.377 30.052 29.700 -0.042 0.000 1.167 51 E HN 0.606 nan 8.360 nan 0.000 0.569 52 E N 0.234 120.413 120.200 -0.035 0.000 2.267 52 E HA 0.403 4.753 4.350 -0.000 0.000 0.258 52 E C -0.775 175.799 176.600 -0.042 0.000 1.074 52 E CA -0.427 55.952 56.400 -0.035 0.000 0.915 52 E CB 0.864 30.546 29.700 -0.030 0.000 1.186 52 E HN 0.070 nan 8.360 nan 0.000 0.439 53 Q N 0.083 119.854 119.800 -0.050 0.000 2.353 53 Q HA 0.311 4.651 4.340 -0.000 0.000 0.275 53 Q C -1.169 174.784 176.000 -0.079 0.000 1.029 53 Q CA -0.769 54.996 55.803 -0.063 0.000 0.848 53 Q CB 1.972 30.667 28.738 -0.071 0.000 1.390 53 Q HN 0.550 nan 8.270 nan 0.000 0.401 54 c N 1.698 120.246 118.600 -0.086 0.000 2.353 54 c HA 0.112 4.682 4.570 -0.000 0.000 0.338 54 c C 1.750 175.744 174.090 -0.161 0.000 1.343 54 c CA -0.079 56.193 56.329 -0.096 0.000 1.760 54 c CB -1.652 40.817 42.510 -0.069 0.000 2.111 54 c HN 0.844 nan 8.230 nan 0.000 0.576 55 T N 1.186 115.597 114.554 -0.238 0.000 2.614 55 T HA -0.212 4.138 4.350 -0.000 0.000 0.263 55 T C 1.873 176.222 174.700 -0.584 0.000 1.055 55 T CA 1.900 63.703 62.100 -0.494 0.000 1.162 55 T CB -0.211 68.356 68.868 -0.503 0.000 0.863 55 T HN 0.783 nan 8.240 nan 0.000 0.414 56 E N 0.992 120.990 120.200 -0.337 0.000 2.113 56 E HA -0.330 4.020 4.350 -0.000 0.000 0.210 56 E C 1.960 178.542 176.600 -0.031 0.000 1.040 56 E CA 2.031 58.351 56.400 -0.133 0.000 0.847 56 E CB -0.132 29.542 29.700 -0.044 0.000 0.755 56 E HN 0.468 nan 8.360 nan 0.000 0.459 57 E N 0.432 120.609 120.200 -0.038 0.000 2.077 57 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 57 E C 1.931 178.585 176.600 0.091 0.000 0.989 57 E CA 1.046 57.462 56.400 0.027 0.000 0.800 57 E CB -0.387 29.310 29.700 -0.004 0.000 0.746 57 E HN 0.291 nan 8.360 nan 0.000 0.452 58 L N 0.177 121.416 121.223 0.027 0.000 2.012 58 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 58 L C 1.792 178.870 176.870 0.346 0.000 1.073 58 L CA 1.778 56.700 54.840 0.136 0.000 0.748 58 L CB -0.685 41.381 42.059 0.012 0.000 0.891 58 L HN 0.042 nan 8.230 nan 0.000 0.431 59 F N 0.489 120.516 119.950 0.128 0.000 2.075 59 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 59 F C 2.587 178.479 175.800 0.153 0.000 1.113 59 F CA 1.254 59.329 58.000 0.125 0.000 1.218 59 F CB -1.432 37.627 39.000 0.098 0.000 0.984 59 F HN 0.236 nan 8.300 nan 0.000 0.472 60 D N -0.262 120.340 120.400 0.337 0.000 2.133 60 D HA -0.258 4.382 4.640 -0.000 0.000 0.192 60 D C 2.205 178.647 176.300 0.235 0.000 1.001 60 D CA 1.576 55.705 54.000 0.216 0.000 0.844 60 D CB -0.700 40.188 40.800 0.147 0.000 0.944 60 D HN 0.230 nan 8.370 nan 0.000 0.447 61 F N 1.729 121.754 119.950 0.125 0.000 2.031 61 F HA -0.162 4.365 4.527 -0.000 0.000 0.295 61 F C 2.394 178.270 175.800 0.127 0.000 1.133 61 F CA 1.181 59.240 58.000 0.099 0.000 1.188 61 F CB -0.818 38.229 39.000 0.077 0.000 0.974 61 F HN -0.147 nan 8.300 nan 0.000 0.473 62 L N -0.226 120.971 121.223 -0.042 0.000 2.021 62 L HA -0.335 4.005 4.340 -0.000 0.000 0.215 62 L C 2.781 179.600 176.870 -0.085 0.000 1.074 62 L CA 1.881 56.629 54.840 -0.154 0.000 0.760 62 L CB -1.255 40.858 42.059 0.090 0.000 0.889 62 L HN 0.358 nan 8.230 nan 0.000 0.433 63 H N 0.325 119.369 119.070 -0.042 0.000 2.289 63 H HA -0.200 4.356 4.556 -0.000 0.000 0.296 63 H C 2.099 177.418 175.328 -0.016 0.000 1.091 63 H CA 2.034 58.070 56.048 -0.019 0.000 1.274 63 H CB 0.081 29.856 29.762 0.022 0.000 1.364 63 H HN 0.347 nan 8.280 nan 0.000 0.490 64 A N 1.401 124.329 122.820 0.180 0.000 1.855 64 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 64 A C 2.698 180.250 177.584 -0.055 0.000 1.191 64 A CA 1.482 53.555 52.037 0.059 0.000 0.613 64 A CB -0.654 18.344 19.000 -0.003 0.000 0.829 64 A HN 0.461 nan 8.150 nan 0.000 0.442 65 R N -0.231 120.110 120.500 -0.266 0.000 2.109 65 R HA -0.196 4.144 4.340 -0.000 0.000 0.227 65 R C 1.702 177.920 176.300 -0.136 0.000 1.132 65 R CA 2.130 58.032 56.100 -0.329 0.000 0.907 65 R CB -0.639 29.225 30.300 -0.727 0.000 0.825 65 R HN 0.456 nan 8.270 nan 0.000 0.432 66 D N -0.320 119.999 120.400 -0.135 0.000 2.172 66 D HA -0.237 4.403 4.640 -0.000 0.000 0.196 66 D C 1.867 178.178 176.300 0.018 0.000 0.999 66 D CA 1.296 55.260 54.000 -0.061 0.000 0.856 66 D CB -0.611 40.132 40.800 -0.095 0.000 0.934 66 D HN 0.433 nan 8.370 nan 0.000 0.453 67 H N 0.944 119.977 119.070 -0.062 0.000 2.290 67 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 67 H C 2.388 177.760 175.328 0.072 0.000 1.087 67 H CA 1.714 57.762 56.048 -0.001 0.000 1.291 67 H CB -0.869 28.938 29.762 0.075 0.000 1.369 67 H HN 0.222 nan 8.280 nan 0.000 0.492 68 c N 0.489 119.278 118.600 0.314 0.000 2.393 68 c HA -0.139 4.431 4.570 -0.000 0.000 0.276 68 c C 3.081 177.278 174.090 0.179 0.000 1.215 68 c CA 1.389 57.835 56.329 0.196 0.000 1.743 68 c CB -1.282 41.230 42.510 0.004 0.000 2.044 68 c HN 0.446 nan 8.230 nan 0.000 0.464 69 V N 1.878 121.853 119.914 0.101 0.000 2.278 69 V HA -0.253 3.867 4.120 -0.000 0.000 0.251 69 V C 2.957 179.124 176.094 0.122 0.000 1.062 69 V CA 2.529 64.883 62.300 0.089 0.000 1.038 69 V CB -1.531 30.318 31.823 0.044 0.000 0.646 69 V HN 0.740 nan 8.190 nan 0.000 0.447 70 A N -1.543 121.333 122.820 0.093 0.000 1.978 70 A HA -0.272 4.048 4.320 -0.000 0.000 0.220 70 A C 2.103 179.706 177.584 0.032 0.000 1.170 70 A CA 1.735 53.797 52.037 0.042 0.000 0.636 70 A CB -0.841 18.101 19.000 -0.097 0.000 0.810 70 A HN 0.689 nan 8.150 nan 0.000 0.448 71 H N -0.152 118.951 119.070 0.056 0.000 2.518 71 H HA -0.058 4.498 4.556 -0.000 0.000 0.289 71 H C 1.341 176.715 175.328 0.075 0.000 1.051 71 H CA 1.695 57.778 56.048 0.059 0.000 1.280 71 H CB 0.290 30.110 29.762 0.096 0.000 1.380 71 H HN 0.760 nan 8.280 nan 0.000 0.566 72 K N -0.807 119.717 120.400 0.205 0.000 2.574 72 K HA 0.018 4.338 4.320 -0.000 0.000 0.215 72 K C 1.794 178.491 176.600 0.162 0.000 1.485 72 K CA -0.101 56.288 56.287 0.171 0.000 1.006 72 K CB -0.344 32.251 32.500 0.158 0.000 1.254 72 K HN -0.086 nan 8.250 nan 0.000 0.580 73 L N 1.822 123.149 121.223 0.173 0.000 2.089 73 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 73 L C 1.627 178.558 176.870 0.102 0.000 1.079 73 L CA 1.793 56.711 54.840 0.131 0.000 0.758 73 L CB -0.798 41.343 42.059 0.135 0.000 0.891 73 L HN 0.187 nan 8.230 nan 0.000 0.433 74 F N -0.246 119.706 119.950 0.003 0.000 2.502 74 F HA -0.095 4.432 4.527 -0.000 0.000 0.298 74 F C 2.219 178.020 175.800 0.002 0.000 1.111 74 F CA 0.737 58.734 58.000 -0.004 0.000 1.445 74 F CB -0.294 38.696 39.000 -0.018 0.000 1.081 74 F HN 0.282 nan 8.300 nan 0.000 0.558 75 N N 0.487 119.279 118.700 0.154 0.000 2.188 75 N HA -0.123 4.617 4.740 -0.000 0.000 0.184 75 N C 1.432 176.968 175.510 0.043 0.000 1.018 75 N CA 1.085 54.190 53.050 0.092 0.000 0.858 75 N CB -0.238 38.299 38.487 0.082 0.000 0.989 75 N HN 0.350 nan 8.380 nan 0.000 0.426 76 K N 0.303 120.717 120.400 0.024 0.000 2.418 76 K HA 0.170 4.490 4.320 -0.000 0.000 0.195 76 K C 0.712 177.287 176.600 -0.042 0.000 1.035 76 K CA 0.061 56.344 56.287 -0.005 0.000 1.003 76 K CB 0.457 32.956 32.500 -0.001 0.000 0.793 76 K HN 0.083 nan 8.250 nan 0.000 0.494 77 L N 0.870 122.042 121.223 -0.085 0.000 2.454 77 L HA 0.247 4.587 4.340 -0.000 0.000 0.256 77 L C 0.318 177.134 176.870 -0.090 0.000 1.136 77 L CA -0.469 54.287 54.840 -0.141 0.000 0.804 77 L CB 0.867 42.735 42.059 -0.319 0.000 1.181 77 L HN -0.054 nan 8.230 nan 0.000 0.469 78 K N 0.000 120.348 120.400 -0.086 0.000 2.780 78 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 78 K CA 0.000 56.260 56.287 -0.046 0.000 0.838 78 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543