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_H DATA FIRST_RESID 9 DATA SEQUENCE EEEELVDPLT TIREHcEQTE KCVKARERLE LcDARVSSRS HTEEQcTEEL DATA SEQUENCE FDFLHARDHc VAHKLFNKLK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.601 176.600 0.002 0.000 0.000 9 E CA 0.000 56.401 56.400 0.002 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N -0.635 119.566 120.200 0.001 0.000 3.590 10 E HA 0.207 4.557 4.350 0.000 0.000 0.223 10 E C -0.377 176.224 176.600 0.001 0.000 1.195 10 E CA 0.357 56.758 56.400 0.001 0.000 1.670 10 E CB 0.308 30.009 29.700 0.000 0.000 1.578 10 E HN 0.477 nan 8.360 nan 0.000 0.763 11 E N 1.715 121.915 120.200 0.001 0.000 2.384 11 E HA 0.363 4.713 4.350 0.000 0.000 0.266 11 E C -0.452 176.149 176.600 0.001 0.000 1.012 11 E CA 0.444 56.845 56.400 0.000 0.000 0.901 11 E CB 0.532 30.232 29.700 -0.000 0.000 0.967 11 E HN 0.106 nan 8.360 nan 0.000 0.435 12 E N 2.173 122.374 120.200 0.001 0.000 3.287 12 E HA 0.133 4.483 4.350 0.000 0.000 0.355 12 E C -1.850 174.751 176.600 0.003 0.000 1.027 12 E CA -0.523 55.879 56.400 0.003 0.000 0.840 12 E CB 0.556 30.259 29.700 0.004 0.000 1.273 12 E HN 0.326 nan 8.360 nan 0.000 0.458 13 L N 5.054 126.279 121.223 0.003 0.000 2.313 13 L HA 0.504 4.844 4.340 0.000 0.000 0.282 13 L C -1.401 175.472 176.870 0.005 0.000 1.092 13 L CA -0.028 54.813 54.840 0.003 0.000 0.831 13 L CB 1.239 43.299 42.059 0.001 0.000 1.159 13 L HN 0.373 nan 8.230 nan 0.000 0.442 14 V N 4.533 124.451 119.914 0.006 0.000 2.577 14 V HA 0.294 4.414 4.120 0.000 0.000 0.303 14 V C -0.689 175.412 176.094 0.011 0.000 1.042 14 V CA -0.907 61.399 62.300 0.010 0.000 0.872 14 V CB 1.865 33.695 31.823 0.012 0.000 0.998 14 V HN 0.645 nan 8.190 nan 0.000 0.423 15 D N 7.428 127.836 120.400 0.015 0.000 2.371 15 D HA 0.197 4.837 4.640 0.000 0.000 0.256 15 D C -1.093 175.221 176.300 0.024 0.000 1.193 15 D CA -1.757 52.253 54.000 0.017 0.000 0.881 15 D CB 1.931 42.742 40.800 0.019 0.000 1.143 15 D HN 0.258 nan 8.370 nan 0.000 0.473 16 P HA -0.193 nan 4.420 nan 0.000 0.220 16 P C 1.656 178.984 177.300 0.046 0.000 1.144 16 P CA 0.346 63.465 63.100 0.032 0.000 0.800 16 P CB 0.383 32.102 31.700 0.031 0.000 0.772 17 L N 0.300 121.552 121.223 0.048 0.000 2.079 17 L HA -0.121 4.219 4.340 0.000 0.000 0.210 17 L C 2.149 179.051 176.870 0.053 0.000 1.081 17 L CA 2.204 57.077 54.840 0.055 0.000 0.752 17 L CB -1.629 40.461 42.059 0.051 0.000 0.896 17 L HN -0.064 nan 8.230 nan 0.000 0.433 18 T N -1.477 113.106 114.554 0.047 0.000 2.737 18 T HA -0.145 4.205 4.350 0.000 0.000 0.265 18 T C 1.732 176.466 174.700 0.057 0.000 1.038 18 T CA 1.782 63.911 62.100 0.049 0.000 1.144 18 T CB -0.550 68.342 68.868 0.040 0.000 0.866 18 T HN 0.400 nan 8.240 nan 0.000 0.434 19 T N 2.521 117.106 114.554 0.052 0.000 2.580 19 T HA -0.062 4.288 4.350 0.000 0.000 0.265 19 T C 2.003 176.753 174.700 0.084 0.000 1.063 19 T CA 1.338 63.471 62.100 0.056 0.000 1.170 19 T CB -0.588 68.302 68.868 0.037 0.000 0.863 19 T HN 0.293 nan 8.240 nan 0.000 0.418 20 I N 0.431 121.051 120.570 0.083 0.000 2.208 20 I HA -0.217 3.953 4.170 0.000 0.000 0.245 20 I C 2.869 179.056 176.117 0.118 0.000 1.097 20 I CA 1.410 62.779 61.300 0.115 0.000 1.363 20 I CB -0.403 37.653 38.000 0.093 0.000 1.051 20 I HN 0.152 nan 8.210 nan 0.000 0.413 21 R N 0.680 121.229 120.500 0.082 0.000 2.091 21 R HA -0.193 4.147 4.340 0.000 0.000 0.238 21 R C 2.197 178.545 176.300 0.080 0.000 1.136 21 R CA 1.635 57.774 56.100 0.066 0.000 0.959 21 R CB -0.163 30.175 30.300 0.063 0.000 0.856 21 R HN 0.483 nan 8.270 nan 0.000 0.437 22 E N -1.262 118.995 120.200 0.096 0.000 2.106 22 E HA -0.225 4.125 4.350 0.000 0.000 0.192 22 E C 1.814 178.480 176.600 0.110 0.000 0.984 22 E CA 1.210 57.669 56.400 0.097 0.000 0.806 22 E CB -0.162 29.591 29.700 0.088 0.000 0.750 22 E HN 0.441 nan 8.360 nan 0.000 0.458 23 H N 0.515 119.607 119.070 0.036 0.000 2.321 23 H HA -0.083 4.473 4.556 0.000 0.000 0.300 23 H C 1.972 177.317 175.328 0.029 0.000 1.087 23 H CA 1.707 57.772 56.048 0.030 0.000 1.319 23 H CB -0.506 29.270 29.762 0.024 0.000 1.379 23 H HN 0.112 nan 8.280 nan 0.000 0.501 24 c N 0.950 119.465 118.600 -0.141 0.000 2.422 24 c HA -0.080 4.490 4.570 0.000 0.000 0.279 24 c C 2.394 176.412 174.090 -0.120 0.000 1.305 24 c CA 1.219 57.433 56.329 -0.193 0.000 1.757 24 c CB -0.768 41.696 42.510 -0.076 0.000 1.962 24 c HN 0.686 nan 8.230 nan 0.000 0.499 25 E N -0.064 120.124 120.200 -0.020 0.000 2.472 25 E HA -0.123 4.227 4.350 0.000 0.000 0.200 25 E C 1.166 177.794 176.600 0.047 0.000 1.046 25 E CA 0.540 56.992 56.400 0.086 0.000 0.871 25 E CB -0.007 29.799 29.700 0.177 0.000 0.806 25 E HN 0.592 nan 8.360 nan 0.000 0.533 26 Q N 0.418 120.192 119.800 -0.043 0.000 2.268 26 Q HA 0.159 4.499 4.340 0.000 0.000 0.289 26 Q C -0.540 175.405 176.000 -0.091 0.000 0.893 26 Q CA 0.187 55.963 55.803 -0.045 0.000 1.057 26 Q CB 1.080 29.799 28.738 -0.032 0.000 1.173 26 Q HN -0.024 nan 8.270 nan 0.000 0.449 27 T N -0.107 114.399 114.554 -0.080 0.000 2.855 27 T HA 0.133 4.483 4.350 0.000 0.000 0.281 27 T C 1.256 175.937 174.700 -0.032 0.000 1.007 27 T CA -0.463 61.587 62.100 -0.083 0.000 1.009 27 T CB 2.144 70.946 68.868 -0.111 0.000 0.983 27 T HN 0.292 nan 8.240 nan 0.000 0.455 28 E N 2.558 122.739 120.200 -0.030 0.000 2.048 28 E HA -0.252 4.098 4.350 0.000 0.000 0.202 28 E C 1.614 178.212 176.600 -0.003 0.000 1.021 28 E CA 1.917 58.309 56.400 -0.014 0.000 0.825 28 E CB 0.065 29.754 29.700 -0.018 0.000 0.756 28 E HN 0.531 nan 8.360 nan 0.000 0.454 29 K N -0.256 120.133 120.400 -0.018 0.000 2.074 29 K HA -0.192 4.128 4.320 0.000 0.000 0.209 29 K C 2.404 179.024 176.600 0.035 0.000 1.048 29 K CA 1.666 57.946 56.287 -0.011 0.000 0.926 29 K CB -0.306 32.165 32.500 -0.049 0.000 0.713 29 K HN 0.296 nan 8.250 nan 0.000 0.444 30 C N 0.332 119.657 119.300 0.041 0.000 2.453 30 C HA -0.060 4.400 4.460 0.000 0.000 0.277 30 C C 2.725 177.855 174.990 0.233 0.000 1.262 30 C CA 0.289 59.399 59.018 0.155 0.000 1.718 30 C CB -0.544 27.258 27.740 0.103 0.000 2.031 30 C HN 0.262 nan 8.230 nan 0.000 0.480 31 V N 1.382 121.366 119.914 0.117 0.000 2.282 31 V HA -0.279 3.841 4.120 0.000 0.000 0.249 31 V C 2.442 178.571 176.094 0.059 0.000 1.057 31 V CA 1.978 64.323 62.300 0.075 0.000 1.032 31 V CB -0.674 31.170 31.823 0.034 0.000 0.645 31 V HN 0.586 nan 8.190 nan 0.000 0.447 32 K N 0.167 120.599 120.400 0.054 0.000 2.026 32 K HA -0.112 4.208 4.320 0.000 0.000 0.208 32 K C 2.362 178.996 176.600 0.057 0.000 1.048 32 K CA 1.486 57.796 56.287 0.038 0.000 0.929 32 K CB -0.465 32.050 32.500 0.025 0.000 0.713 32 K HN 0.470 nan 8.250 nan 0.000 0.439 33 A N 1.884 124.772 122.820 0.113 0.000 1.877 33 A HA -0.221 4.099 4.320 0.000 0.000 0.216 33 A C 2.128 179.784 177.584 0.119 0.000 1.186 33 A CA 1.857 53.991 52.037 0.162 0.000 0.620 33 A CB -0.510 18.659 19.000 0.282 0.000 0.822 33 A HN 0.196 nan 8.150 nan 0.000 0.443 34 R N 0.422 120.985 120.500 0.104 0.000 2.096 34 R HA -0.193 4.147 4.340 0.000 0.000 0.240 34 R C 1.970 178.190 176.300 -0.134 0.000 1.139 34 R CA 2.414 58.382 56.100 -0.220 0.000 0.952 34 R CB -0.888 29.276 30.300 -0.226 0.000 0.854 34 R HN 0.670 nan 8.270 nan 0.000 0.436 35 E N -0.104 120.065 120.200 -0.051 0.000 2.049 35 E HA -0.235 4.115 4.350 0.000 0.000 0.198 35 E C 1.991 178.568 176.600 -0.037 0.000 1.007 35 E CA 1.778 58.154 56.400 -0.040 0.000 0.809 35 E CB -0.030 29.660 29.700 -0.016 0.000 0.749 35 E HN 0.411 nan 8.360 nan 0.000 0.450 36 R N -0.053 120.435 120.500 -0.019 0.000 2.148 36 R HA -0.133 4.207 4.340 0.000 0.000 0.227 36 R C 2.464 178.747 176.300 -0.029 0.000 1.103 36 R CA 0.805 56.895 56.100 -0.016 0.000 0.983 36 R CB -0.306 29.995 30.300 0.002 0.000 0.874 36 R HN 0.215 nan 8.270 nan 0.000 0.451 37 L N 1.636 122.830 121.223 -0.048 0.000 2.044 37 L HA -0.088 4.252 4.340 0.000 0.000 0.205 37 L C 1.817 178.641 176.870 -0.077 0.000 1.075 37 L CA 1.762 56.562 54.840 -0.066 0.000 0.747 37 L CB -0.329 41.661 42.059 -0.115 0.000 0.903 37 L HN 0.061 nan 8.230 nan 0.000 0.435 38 E N -0.334 119.810 120.200 -0.093 0.000 2.118 38 E HA -0.242 4.108 4.350 0.000 0.000 0.195 38 E C 2.232 178.801 176.600 -0.052 0.000 0.992 38 E CA 1.611 57.965 56.400 -0.077 0.000 0.804 38 E CB -0.318 29.334 29.700 -0.079 0.000 0.741 38 E HN 0.528 nan 8.360 nan 0.000 0.458 39 L N 0.395 121.591 121.223 -0.044 0.000 2.027 39 L HA -0.197 4.143 4.340 0.000 0.000 0.206 39 L C 2.852 179.704 176.870 -0.031 0.000 1.074 39 L CA 0.839 55.660 54.840 -0.032 0.000 0.745 39 L CB -0.562 41.481 42.059 -0.026 0.000 0.898 39 L HN 0.334 nan 8.230 nan 0.000 0.433 40 c N 0.433 119.013 118.600 -0.034 0.000 2.436 40 c HA -0.223 4.347 4.570 0.000 0.000 0.277 40 c C 2.559 176.628 174.090 -0.034 0.000 1.241 40 c CA 1.459 57.767 56.329 -0.033 0.000 1.721 40 c CB -0.621 41.867 42.510 -0.037 0.000 2.043 40 c HN 0.667 nan 8.230 nan 0.000 0.472 41 D N 0.293 120.669 120.400 -0.040 0.000 2.106 41 D HA -0.136 4.504 4.640 0.000 0.000 0.191 41 D C 2.233 178.515 176.300 -0.030 0.000 0.997 41 D CA 2.257 56.234 54.000 -0.037 0.000 0.834 41 D CB -0.186 40.588 40.800 -0.044 0.000 0.956 41 D HN 0.580 nan 8.370 nan 0.000 0.448 42 A N 0.726 123.529 122.820 -0.029 0.000 1.859 42 A HA -0.279 4.041 4.320 0.000 0.000 0.217 42 A C 2.225 179.798 177.584 -0.019 0.000 1.198 42 A CA 2.705 54.728 52.037 -0.023 0.000 0.629 42 A CB -0.959 18.027 19.000 -0.023 0.000 0.830 42 A HN 0.500 nan 8.150 nan 0.000 0.446 43 R N -0.650 119.838 120.500 -0.019 0.000 2.096 43 R HA -0.039 4.301 4.340 0.000 0.000 0.235 43 R C 1.662 177.954 176.300 -0.014 0.000 1.127 43 R CA 1.683 57.774 56.100 -0.015 0.000 0.968 43 R CB -0.994 29.296 30.300 -0.015 0.000 0.861 43 R HN 0.242 nan 8.270 nan 0.000 0.440 44 V N 1.285 121.187 119.914 -0.019 0.000 2.358 44 V HA -0.191 3.929 4.120 0.000 0.000 0.246 44 V C 2.255 178.340 176.094 -0.014 0.000 1.047 44 V CA 2.090 64.379 62.300 -0.019 0.000 1.035 44 V CB -0.380 31.427 31.823 -0.027 0.000 0.658 44 V HN 0.406 nan 8.190 nan 0.000 0.452 45 S N 0.955 116.646 115.700 -0.014 0.000 2.402 45 S HA -0.153 4.317 4.470 0.000 0.000 0.229 45 S C 2.105 176.702 174.600 -0.005 0.000 1.021 45 S CA 1.527 59.721 58.200 -0.010 0.000 0.974 45 S CB -0.328 62.864 63.200 -0.013 0.000 0.800 45 S HN 0.811 nan 8.310 nan 0.000 0.484 46 S N 1.027 116.724 115.700 -0.006 0.000 2.561 46 S HA 0.128 4.598 4.470 0.000 0.000 0.225 46 S C 0.586 175.188 174.600 0.004 0.000 0.977 46 S CA -0.126 58.073 58.200 -0.002 0.000 0.926 46 S CB -0.022 63.176 63.200 -0.004 0.000 0.769 46 S HN 0.317 nan 8.310 nan 0.000 0.533 47 R N 0.511 121.015 120.500 0.006 0.000 2.540 47 R HA 0.555 4.895 4.340 0.000 0.000 0.287 47 R C 0.015 176.332 176.300 0.028 0.000 0.980 47 R CA -0.229 55.882 56.100 0.017 0.000 0.966 47 R CB 1.283 31.592 30.300 0.015 0.000 1.106 47 R HN 0.107 nan 8.270 nan 0.000 0.480 48 S N 0.135 115.865 115.700 0.049 0.000 2.539 48 S HA 0.038 4.508 4.470 0.000 0.000 0.221 48 S C -0.224 174.464 174.600 0.146 0.000 0.987 48 S CA 0.034 58.273 58.200 0.066 0.000 0.929 48 S CB 0.017 63.243 63.200 0.043 0.000 0.832 48 S HN 0.557 nan 8.310 nan 0.000 0.492 49 H N 1.068 120.133 119.070 -0.008 0.000 2.806 49 H HA 0.387 4.943 4.556 0.000 0.000 0.218 49 H C -0.741 174.581 175.328 -0.009 0.000 1.392 49 H CA -0.169 55.875 56.048 -0.008 0.000 1.358 49 H CB 0.233 29.991 29.762 -0.007 0.000 1.944 49 H HN 0.084 nan 8.280 nan 0.000 0.530 50 T N 0.089 114.600 114.554 -0.071 0.000 2.886 50 T HA 0.211 4.561 4.350 0.000 0.000 0.292 50 T C 0.628 175.266 174.700 -0.102 0.000 1.012 50 T CA -0.549 61.498 62.100 -0.088 0.000 0.982 50 T CB 1.237 70.085 68.868 -0.034 0.000 1.018 50 T HN 0.357 nan 8.240 nan 0.000 0.451 51 E N 1.964 122.100 120.200 -0.106 0.000 2.299 51 E HA 0.031 4.381 4.350 0.000 0.000 0.193 51 E C 0.761 177.324 176.600 -0.063 0.000 0.998 51 E CA 0.167 56.515 56.400 -0.087 0.000 0.851 51 E CB 0.054 29.704 29.700 -0.084 0.000 0.795 51 E HN 0.797 nan 8.360 nan 0.000 0.492 52 E N 1.259 121.425 120.200 -0.056 0.000 2.492 52 E HA -0.107 4.243 4.350 0.000 0.000 0.266 52 E C -0.392 176.177 176.600 -0.052 0.000 1.047 52 E CA 0.640 57.010 56.400 -0.050 0.000 0.968 52 E CB 0.446 30.121 29.700 -0.042 0.000 0.960 52 E HN -0.024 nan 8.360 nan 0.000 0.452 53 Q N 1.954 121.718 119.800 -0.060 0.000 2.456 53 Q HA 0.349 4.689 4.340 0.000 0.000 0.284 53 Q C -0.902 175.048 176.000 -0.083 0.000 1.061 53 Q CA -0.967 54.794 55.803 -0.069 0.000 0.799 53 Q CB 1.921 30.612 28.738 -0.080 0.000 1.445 53 Q HN 0.610 nan 8.270 nan 0.000 0.411 54 c N 0.923 119.470 118.600 -0.088 0.000 2.589 54 c HA 0.106 4.676 4.570 0.000 0.000 0.307 54 c C 1.831 175.833 174.090 -0.147 0.000 1.328 54 c CA -0.073 56.200 56.329 -0.092 0.000 1.742 54 c CB -1.287 41.185 42.510 -0.063 0.000 2.037 54 c HN 0.868 nan 8.230 nan 0.000 0.592 55 T N 1.341 115.754 114.554 -0.235 0.000 2.635 55 T HA -0.281 4.069 4.350 0.000 0.000 0.267 55 T C 1.772 176.115 174.700 -0.595 0.000 1.040 55 T CA 2.144 63.947 62.100 -0.495 0.000 1.156 55 T CB -0.172 68.347 68.868 -0.583 0.000 0.863 55 T HN 0.781 nan 8.240 nan 0.000 0.430 56 E N 0.983 120.971 120.200 -0.353 0.000 2.049 56 E HA -0.262 4.088 4.350 0.000 0.000 0.198 56 E C 2.044 178.626 176.600 -0.030 0.000 1.007 56 E CA 1.665 57.964 56.400 -0.168 0.000 0.809 56 E CB -0.062 29.588 29.700 -0.084 0.000 0.749 56 E HN 0.499 nan 8.360 nan 0.000 0.450 57 E N 0.519 120.702 120.200 -0.028 0.000 2.106 57 E HA -0.160 4.190 4.350 0.000 0.000 0.192 57 E C 1.909 178.582 176.600 0.123 0.000 0.984 57 E CA 0.859 57.283 56.400 0.040 0.000 0.806 57 E CB -0.307 29.397 29.700 0.006 0.000 0.750 57 E HN 0.271 nan 8.360 nan 0.000 0.458 58 L N -0.047 121.228 121.223 0.087 0.000 2.046 58 L HA -0.116 4.224 4.340 0.000 0.000 0.208 58 L C 1.735 178.861 176.870 0.425 0.000 1.077 58 L CA 1.711 56.683 54.840 0.219 0.000 0.747 58 L CB -0.482 41.657 42.059 0.132 0.000 0.896 58 L HN 0.014 nan 8.230 nan 0.000 0.432 59 F N 0.481 120.502 119.950 0.118 0.000 2.113 59 F HA -0.159 4.368 4.527 0.000 0.000 0.297 59 F C 2.471 178.342 175.800 0.118 0.000 1.103 59 F CA 1.218 59.283 58.000 0.108 0.000 1.248 59 F CB -1.309 37.736 39.000 0.074 0.000 0.999 59 F HN 0.211 nan 8.300 nan 0.000 0.475 60 D N -0.451 120.123 120.400 0.291 0.000 2.158 60 D HA -0.230 4.410 4.640 0.000 0.000 0.197 60 D C 2.167 178.578 176.300 0.185 0.000 0.995 60 D CA 1.134 55.230 54.000 0.159 0.000 0.846 60 D CB -0.685 40.178 40.800 0.105 0.000 0.941 60 D HN 0.254 nan 8.370 nan 0.000 0.456 61 F N 1.279 121.297 119.950 0.114 0.000 2.074 61 F HA -0.044 4.483 4.527 0.000 0.000 0.293 61 F C 2.222 178.087 175.800 0.108 0.000 1.116 61 F CA 0.945 58.999 58.000 0.090 0.000 1.212 61 F CB -0.529 38.513 39.000 0.070 0.000 0.998 61 F HN -0.161 nan 8.300 nan 0.000 0.471 62 L N -0.147 121.043 121.223 -0.054 0.000 2.079 62 L HA -0.285 4.055 4.340 0.000 0.000 0.210 62 L C 2.756 179.548 176.870 -0.130 0.000 1.081 62 L CA 1.728 56.478 54.840 -0.150 0.000 0.752 62 L CB -1.149 40.956 42.059 0.077 0.000 0.896 62 L HN 0.354 nan 8.230 nan 0.000 0.433 63 H N 0.421 119.429 119.070 -0.104 0.000 2.353 63 H HA -0.145 4.411 4.556 0.000 0.000 0.300 63 H C 2.073 177.344 175.328 -0.095 0.000 1.090 63 H CA 1.814 57.814 56.048 -0.081 0.000 1.327 63 H CB 0.272 30.015 29.762 -0.032 0.000 1.383 63 H HN 0.317 nan 8.280 nan 0.000 0.508 64 A N 1.388 124.269 122.820 0.100 0.000 1.897 64 A HA -0.104 4.216 4.320 0.000 0.000 0.215 64 A C 2.679 180.184 177.584 -0.132 0.000 1.181 64 A CA 1.280 53.316 52.037 -0.001 0.000 0.620 64 A CB -0.565 18.405 19.000 -0.051 0.000 0.821 64 A HN 0.443 nan 8.150 nan 0.000 0.443 65 R N -0.207 120.103 120.500 -0.316 0.000 2.070 65 R HA -0.167 4.173 4.340 0.000 0.000 0.232 65 R C 1.435 177.634 176.300 -0.168 0.000 1.138 65 R CA 1.949 57.859 56.100 -0.317 0.000 0.936 65 R CB -0.454 29.505 30.300 -0.568 0.000 0.839 65 R HN 0.405 nan 8.270 nan 0.000 0.429 66 D N -0.302 119.995 120.400 -0.171 0.000 2.182 66 D HA -0.203 4.437 4.640 0.000 0.000 0.201 66 D C 1.816 178.065 176.300 -0.084 0.000 0.986 66 D CA 1.036 54.964 54.000 -0.119 0.000 0.847 66 D CB -0.472 40.245 40.800 -0.139 0.000 0.942 66 D HN 0.428 nan 8.370 nan 0.000 0.467 67 H N 0.565 119.521 119.070 -0.190 0.000 2.387 67 H HA -0.105 4.451 4.556 0.000 0.000 0.299 67 H C 2.190 177.452 175.328 -0.110 0.000 1.090 67 H CA 1.307 57.265 56.048 -0.150 0.000 1.332 67 H CB -0.555 29.114 29.762 -0.155 0.000 1.386 67 H HN 0.194 nan 8.280 nan 0.000 0.516 68 c N 0.523 119.185 118.600 0.104 0.000 2.446 68 c HA -0.050 4.520 4.570 0.000 0.000 0.277 68 c C 2.959 177.053 174.090 0.006 0.000 1.275 68 c CA 0.953 57.285 56.329 0.005 0.000 1.727 68 c CB -1.185 41.298 42.510 -0.045 0.000 2.010 68 c HN 0.410 nan 8.230 nan 0.000 0.486 69 V N 2.177 122.088 119.914 -0.004 0.000 2.287 69 V HA -0.174 3.946 4.120 0.000 0.000 0.248 69 V C 3.025 179.123 176.094 0.006 0.000 1.053 69 V CA 2.262 64.569 62.300 0.012 0.000 1.027 69 V CB -1.608 30.211 31.823 -0.008 0.000 0.646 69 V HN 0.688 nan 8.190 nan 0.000 0.447 70 A N -0.477 122.317 122.820 -0.042 0.000 1.958 70 A HA -0.316 4.004 4.320 0.000 0.000 0.221 70 A C 2.011 179.530 177.584 -0.108 0.000 1.178 70 A CA 2.544 54.497 52.037 -0.139 0.000 0.642 70 A CB -0.821 18.059 19.000 -0.201 0.000 0.816 70 A HN 0.702 nan 8.150 nan 0.000 0.453 71 H N -0.726 118.245 119.070 -0.165 0.000 2.428 71 H HA 0.039 4.595 4.556 0.000 0.000 0.296 71 H C 1.938 177.239 175.328 -0.046 0.000 1.062 71 H CA 1.783 57.766 56.048 -0.107 0.000 1.350 71 H CB 0.017 29.747 29.762 -0.054 0.000 1.403 71 H HN 0.490 nan 8.280 nan 0.000 0.533 72 K N -0.467 120.004 120.400 0.118 0.000 2.214 72 K HA 0.078 4.398 4.320 0.000 0.000 0.201 72 K C 1.827 178.486 176.600 0.098 0.000 1.049 72 K CA 0.085 56.430 56.287 0.096 0.000 0.978 72 K CB -0.386 32.175 32.500 0.102 0.000 0.842 72 K HN -0.023 nan 8.250 nan 0.000 0.474 73 L N 0.994 122.280 121.223 0.105 0.000 2.030 73 L HA -0.194 4.146 4.340 0.000 0.000 0.222 73 L C 1.697 178.749 176.870 0.303 0.000 1.082 73 L CA 1.904 56.849 54.840 0.175 0.000 0.785 73 L CB -0.611 41.559 42.059 0.185 0.000 0.895 73 L HN 0.255 nan 8.230 nan 0.000 0.439 74 F N -0.884 119.060 119.950 -0.011 0.000 2.451 74 F HA -0.162 4.365 4.527 0.000 0.000 0.299 74 F C 2.180 177.972 175.800 -0.014 0.000 1.101 74 F CA 0.266 58.256 58.000 -0.017 0.000 1.436 74 F CB -0.286 38.696 39.000 -0.030 0.000 1.074 74 F HN 0.308 nan 8.300 nan 0.000 0.553 75 N N 0.750 119.554 118.700 0.174 0.000 2.309 75 N HA -0.131 4.609 4.740 0.000 0.000 0.182 75 N C 1.301 176.845 175.510 0.056 0.000 1.018 75 N CA 1.132 54.235 53.050 0.090 0.000 0.876 75 N CB -0.128 38.398 38.487 0.066 0.000 0.972 75 N HN 0.385 nan 8.380 nan 0.000 0.434 76 K N -0.143 120.293 120.400 0.060 0.000 2.361 76 K HA 0.223 4.543 4.320 0.000 0.000 0.194 76 K C 0.577 177.178 176.600 0.002 0.000 1.032 76 K CA 0.000 56.304 56.287 0.029 0.000 1.048 76 K CB 0.687 33.207 32.500 0.034 0.000 0.842 76 K HN 0.029 nan 8.250 nan 0.000 0.526 77 L N 0.930 122.143 121.223 -0.017 0.000 2.431 77 L HA 0.297 4.637 4.340 0.000 0.000 0.260 77 L C 0.310 177.120 176.870 -0.101 0.000 1.098 77 L CA -0.685 54.102 54.840 -0.088 0.000 0.800 77 L CB 0.786 42.726 42.059 -0.199 0.000 1.210 77 L HN -0.065 nan 8.230 nan 0.000 0.465 78 K N 0.000 120.331 120.400 -0.115 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.230 56.287 -0.094 0.000 0.838 78 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543