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_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 0.000 176.599 176.600 -0.001 0.000 0.000 9 E CA 0.000 56.399 56.400 -0.001 0.000 0.000 9 E CB 0.000 nan 29.700 nan 0.000 0.000 10 E N -0.111 120.088 120.200 -0.001 0.000 2.933 10 E HA 0.517 4.867 4.350 0.000 0.000 0.372 10 E C -0.750 175.850 176.600 -0.001 0.000 1.011 10 E CA -0.462 55.937 56.400 -0.001 0.000 0.704 10 E CB 0.617 30.316 29.700 -0.001 0.000 1.423 10 E HN 0.489 nan 8.360 nan 0.000 0.420 11 E N 1.145 121.344 120.200 -0.001 0.000 2.417 11 E HA 0.708 5.058 4.350 0.000 0.000 0.200 11 E C -1.091 175.508 176.600 -0.001 0.000 0.791 11 E CA -0.992 55.407 56.400 -0.002 0.000 0.911 11 E CB 1.010 30.709 29.700 -0.003 0.000 1.936 11 E HN 0.412 nan 8.360 nan 0.000 0.395 12 E N 0.145 120.344 120.200 -0.002 0.000 2.935 12 E HA 0.192 4.542 4.350 0.000 0.000 0.321 12 E C -1.759 174.840 176.600 -0.002 0.000 1.070 12 E CA -0.427 55.972 56.400 -0.001 0.000 0.882 12 E CB 0.798 30.499 29.700 0.001 0.000 1.224 12 E HN 0.273 nan 8.360 nan 0.000 0.445 13 L N 5.029 126.250 121.223 -0.003 0.000 2.433 13 L HA 0.299 4.639 4.340 0.000 0.000 0.284 13 L C -1.080 175.788 176.870 -0.003 0.000 1.120 13 L CA 0.147 54.984 54.840 -0.004 0.000 0.879 13 L CB 0.709 42.764 42.059 -0.006 0.000 1.232 13 L HN 0.348 nan 8.230 nan 0.000 0.454 14 V N 3.434 123.346 119.914 -0.003 0.000 2.547 14 V HA 0.295 4.415 4.120 0.000 0.000 0.299 14 V C -0.218 175.874 176.094 -0.004 0.000 1.040 14 V CA -0.907 61.393 62.300 0.000 0.000 0.913 14 V CB 1.883 33.708 31.823 0.003 0.000 0.992 14 V HN 0.526 nan 8.190 nan 0.000 0.449 15 D N 6.566 126.965 120.400 -0.002 0.000 2.393 15 D HA 0.240 4.880 4.640 0.000 0.000 0.232 15 D C -1.045 175.253 176.300 -0.003 0.000 1.192 15 D CA -2.100 51.896 54.000 -0.007 0.000 0.882 15 D CB 1.612 42.409 40.800 -0.005 0.000 1.038 15 D HN 0.249 nan 8.370 nan 0.000 0.499 16 P HA -0.241 nan 4.420 nan 0.000 0.219 16 P C 1.573 178.880 177.300 0.011 0.000 1.145 16 P CA 0.534 63.634 63.100 -0.001 0.000 0.813 16 P CB 0.420 32.111 31.700 -0.015 0.000 0.771 17 L N 0.812 122.037 121.223 0.002 0.000 2.027 17 L HA -0.113 4.227 4.340 0.000 0.000 0.206 17 L C 2.578 179.466 176.870 0.030 0.000 1.074 17 L CA 2.904 57.752 54.840 0.014 0.000 0.745 17 L CB -1.825 40.235 42.059 0.002 0.000 0.898 17 L HN 0.064 nan 8.230 nan 0.000 0.433 18 T N -4.727 109.842 114.554 0.026 0.000 2.746 18 T HA -0.181 4.169 4.350 0.000 0.000 0.267 18 T C 1.822 176.551 174.700 0.047 0.000 1.039 18 T CA 1.807 63.929 62.100 0.036 0.000 1.142 18 T CB -1.211 67.675 68.868 0.030 0.000 0.866 18 T HN 0.374 nan 8.240 nan 0.000 0.444 19 T N 2.501 117.081 114.554 0.044 0.000 2.622 19 T HA 0.045 4.395 4.350 0.000 0.000 0.266 19 T C 1.890 176.641 174.700 0.084 0.000 1.047 19 T CA 1.697 63.830 62.100 0.054 0.000 1.159 19 T CB -0.539 68.353 68.868 0.040 0.000 0.863 19 T HN 0.457 nan 8.240 nan 0.000 0.422 20 I N 0.572 121.194 120.570 0.086 0.000 2.700 20 I HA -0.118 4.052 4.170 0.000 0.000 0.261 20 I C 2.592 178.769 176.117 0.100 0.000 1.219 20 I CA 1.058 62.431 61.300 0.123 0.000 1.463 20 I CB -0.420 37.646 38.000 0.111 0.000 1.092 20 I HN 0.151 nan 8.210 nan 0.000 0.452 21 R N 0.774 121.318 120.500 0.073 0.000 2.119 21 R HA -0.076 4.264 4.340 0.000 0.000 0.222 21 R C 2.051 178.395 176.300 0.073 0.000 1.088 21 R CA 0.875 57.008 56.100 0.055 0.000 0.984 21 R CB -0.052 30.281 30.300 0.055 0.000 0.884 21 R HN 0.468 nan 8.270 nan 0.000 0.447 22 E N -0.333 119.922 120.200 0.090 0.000 2.028 22 E HA -0.236 4.114 4.350 0.000 0.000 0.191 22 E C 1.867 178.536 176.600 0.114 0.000 0.988 22 E CA 1.436 57.896 56.400 0.099 0.000 0.799 22 E CB -0.214 29.541 29.700 0.092 0.000 0.755 22 E HN 0.379 nan 8.360 nan 0.000 0.447 23 H N 0.496 119.593 119.070 0.044 0.000 2.352 23 H HA -0.101 4.455 4.556 0.000 0.000 0.299 23 H C 1.943 177.297 175.328 0.042 0.000 1.097 23 H CA 1.708 57.779 56.048 0.039 0.000 1.311 23 H CB -0.559 29.223 29.762 0.032 0.000 1.377 23 H HN 0.135 nan 8.280 nan 0.000 0.504 24 c N 0.862 119.312 118.600 -0.251 0.000 2.435 24 c HA -0.040 4.530 4.570 0.000 0.000 0.279 24 c C 2.342 176.361 174.090 -0.119 0.000 1.321 24 c CA 1.032 57.191 56.329 -0.283 0.000 1.752 24 c CB -0.693 41.736 42.510 -0.134 0.000 1.959 24 c HN 0.686 nan 8.230 nan 0.000 0.500 25 E N 0.043 120.242 120.200 -0.000 0.000 2.515 25 E HA -0.199 4.151 4.350 0.000 0.000 0.201 25 E C 1.772 178.423 176.600 0.085 0.000 1.071 25 E CA 0.524 56.999 56.400 0.126 0.000 0.880 25 E CB -0.054 29.771 29.700 0.208 0.000 0.828 25 E HN 0.529 nan 8.360 nan 0.000 0.540 26 Q N -0.191 119.612 119.800 0.006 0.000 2.319 26 Q HA 0.072 4.412 4.340 0.000 0.000 0.209 26 Q C 0.076 176.066 176.000 -0.017 0.000 0.884 26 Q CA 0.280 56.091 55.803 0.013 0.000 0.938 26 Q CB 0.655 29.417 28.738 0.039 0.000 1.098 26 Q HN -0.005 nan 8.270 nan 0.000 0.517 27 T N 0.885 115.399 114.554 -0.066 0.000 2.906 27 T HA -0.086 4.264 4.350 0.000 0.000 0.320 27 T C 1.119 175.808 174.700 -0.018 0.000 1.088 27 T CA 0.260 62.318 62.100 -0.069 0.000 1.120 27 T CB 0.773 69.580 68.868 -0.102 0.000 1.000 27 T HN 0.286 nan 8.240 nan 0.000 0.550 28 E N 2.440 122.628 120.200 -0.021 0.000 2.048 28 E HA -0.222 4.128 4.350 0.000 0.000 0.202 28 E C 1.853 178.454 176.600 0.002 0.000 1.021 28 E CA 1.991 58.386 56.400 -0.009 0.000 0.825 28 E CB -0.102 29.587 29.700 -0.018 0.000 0.756 28 E HN 0.655 nan 8.360 nan 0.000 0.454 29 K N -0.456 119.939 120.400 -0.009 0.000 2.057 29 K HA -0.108 4.212 4.320 0.000 0.000 0.207 29 K C 2.532 179.168 176.600 0.059 0.000 1.049 29 K CA 1.400 57.690 56.287 0.006 0.000 0.931 29 K CB -0.422 32.062 32.500 -0.027 0.000 0.714 29 K HN 0.266 nan 8.250 nan 0.000 0.440 30 C N 0.766 120.113 119.300 0.078 0.000 2.446 30 C HA -0.053 4.407 4.460 0.000 0.000 0.277 30 C C 2.768 177.896 174.990 0.231 0.000 1.275 30 C CA 0.213 59.361 59.018 0.217 0.000 1.727 30 C CB -0.641 27.215 27.740 0.194 0.000 2.010 30 C HN 0.226 nan 8.230 nan 0.000 0.486 31 V N 1.379 121.361 119.914 0.114 0.000 2.295 31 V HA -0.176 3.944 4.120 0.000 0.000 0.246 31 V C 2.454 178.573 176.094 0.042 0.000 1.049 31 V CA 1.694 64.032 62.300 0.063 0.000 1.024 31 V CB -0.531 31.313 31.823 0.035 0.000 0.648 31 V HN 0.459 nan 8.190 nan 0.000 0.447 32 K N 0.299 120.725 120.400 0.043 0.000 2.362 32 K HA 0.067 4.387 4.320 0.000 0.000 0.200 32 K C 1.921 178.545 176.600 0.040 0.000 1.046 32 K CA 1.267 57.571 56.287 0.028 0.000 0.952 32 K CB -0.461 32.050 32.500 0.019 0.000 0.753 32 K HN 0.520 nan 8.250 nan 0.000 0.466 33 A N 0.826 123.697 122.820 0.085 0.000 1.942 33 A HA -0.022 4.298 4.320 0.000 0.000 0.209 33 A C 2.145 179.765 177.584 0.060 0.000 1.214 33 A CA 0.588 52.695 52.037 0.117 0.000 0.686 33 A CB -0.160 18.975 19.000 0.224 0.000 0.871 33 A HN 0.166 nan 8.150 nan 0.000 0.460 34 R N 1.039 121.542 120.500 0.006 0.000 2.120 34 R HA -0.126 4.214 4.340 0.000 0.000 0.234 34 R C 1.757 177.955 176.300 -0.169 0.000 1.123 34 R CA 2.184 58.109 56.100 -0.292 0.000 0.975 34 R CB -0.598 29.503 30.300 -0.332 0.000 0.866 34 R HN 0.662 nan 8.270 nan 0.000 0.446 35 E N 0.031 120.187 120.200 -0.074 0.000 2.028 35 E HA -0.162 4.188 4.350 0.000 0.000 0.191 35 E C 1.974 178.546 176.600 -0.047 0.000 0.988 35 E CA 0.965 57.333 56.400 -0.054 0.000 0.799 35 E CB -0.035 29.650 29.700 -0.026 0.000 0.755 35 E HN 0.331 nan 8.360 nan 0.000 0.447 36 R N 0.059 120.542 120.500 -0.028 0.000 2.120 36 R HA -0.153 4.187 4.340 0.000 0.000 0.234 36 R C 2.487 178.767 176.300 -0.034 0.000 1.123 36 R CA 1.038 57.125 56.100 -0.021 0.000 0.975 36 R CB -0.277 30.022 30.300 -0.002 0.000 0.866 36 R HN 0.236 nan 8.270 nan 0.000 0.446 37 L N 1.400 122.592 121.223 -0.053 0.000 2.027 37 L HA -0.123 4.217 4.340 0.000 0.000 0.206 37 L C 1.846 178.670 176.870 -0.077 0.000 1.074 37 L CA 1.867 56.666 54.840 -0.068 0.000 0.745 37 L CB -0.412 41.582 42.059 -0.108 0.000 0.898 37 L HN 0.026 nan 8.230 nan 0.000 0.433 38 E N 0.054 120.198 120.200 -0.094 0.000 2.130 38 E HA -0.240 4.110 4.350 0.000 0.000 0.196 38 E C 2.290 178.858 176.600 -0.053 0.000 0.998 38 E CA 1.720 58.073 56.400 -0.079 0.000 0.806 38 E CB -0.482 29.170 29.700 -0.081 0.000 0.738 38 E HN 0.558 nan 8.360 nan 0.000 0.459 39 L N 0.202 121.398 121.223 -0.045 0.000 2.017 39 L HA -0.183 4.157 4.340 0.000 0.000 0.208 39 L C 2.926 179.778 176.870 -0.030 0.000 1.073 39 L CA 1.192 56.013 54.840 -0.033 0.000 0.745 39 L CB -0.648 41.395 42.059 -0.027 0.000 0.894 39 L HN 0.252 nan 8.230 nan 0.000 0.432 40 c N 0.542 119.122 118.600 -0.033 0.000 2.436 40 c HA -0.226 4.344 4.570 0.000 0.000 0.277 40 c C 2.598 176.668 174.090 -0.033 0.000 1.241 40 c CA 1.408 57.718 56.329 -0.032 0.000 1.721 40 c CB -0.663 41.825 42.510 -0.037 0.000 2.043 40 c HN 0.698 nan 8.230 nan 0.000 0.472 41 D N 0.402 120.779 120.400 -0.038 0.000 2.149 41 D HA -0.168 4.472 4.640 0.000 0.000 0.194 41 D C 2.170 178.453 176.300 -0.028 0.000 1.001 41 D CA 2.301 56.280 54.000 -0.035 0.000 0.849 41 D CB -0.170 40.605 40.800 -0.042 0.000 0.939 41 D HN 0.605 nan 8.370 nan 0.000 0.449 42 A N 0.493 123.296 122.820 -0.027 0.000 1.877 42 A HA -0.216 4.104 4.320 0.000 0.000 0.216 42 A C 2.244 179.818 177.584 -0.017 0.000 1.186 42 A CA 2.173 54.197 52.037 -0.021 0.000 0.620 42 A CB -0.760 18.227 19.000 -0.022 0.000 0.822 42 A HN 0.500 nan 8.150 nan 0.000 0.443 43 R N -0.694 119.796 120.500 -0.017 0.000 2.093 43 R HA 0.020 4.360 4.340 0.000 0.000 0.224 43 R C 1.593 177.886 176.300 -0.011 0.000 1.101 43 R CA 1.473 57.565 56.100 -0.013 0.000 0.979 43 R CB -0.817 29.475 30.300 -0.013 0.000 0.877 43 R HN 0.213 nan 8.270 nan 0.000 0.441 44 V N 1.241 121.145 119.914 -0.017 0.000 2.427 44 V HA -0.174 3.946 4.120 0.000 0.000 0.248 44 V C 2.263 178.351 176.094 -0.010 0.000 1.051 44 V CA 1.972 64.262 62.300 -0.016 0.000 1.048 44 V CB -0.336 31.473 31.823 -0.024 0.000 0.666 44 V HN 0.364 nan 8.190 nan 0.000 0.456 45 S N 1.083 116.776 115.700 -0.012 0.000 2.348 45 S HA -0.199 4.271 4.470 0.000 0.000 0.221 45 S C 2.297 176.896 174.600 -0.003 0.000 1.033 45 S CA 1.822 60.017 58.200 -0.008 0.000 1.010 45 S CB -0.408 62.785 63.200 -0.011 0.000 0.891 45 S HN 0.820 nan 8.310 nan 0.000 0.442 46 S N 1.829 117.527 115.700 -0.003 0.000 2.356 46 S HA -0.026 4.444 4.470 0.000 0.000 0.223 46 S C 0.867 175.471 174.600 0.007 0.000 1.032 46 S CA 0.458 58.658 58.200 0.000 0.000 1.005 46 S CB -0.442 62.757 63.200 -0.002 0.000 0.867 46 S HN 0.328 nan 8.310 nan 0.000 0.449 47 R N 2.151 122.656 120.500 0.009 0.000 2.537 47 R HA 0.222 4.562 4.340 0.000 0.000 0.280 47 R C 0.293 176.612 176.300 0.032 0.000 1.058 47 R CA 0.513 56.626 56.100 0.021 0.000 1.057 47 R CB 0.322 30.634 30.300 0.020 0.000 0.973 47 R HN 0.561 nan 8.270 nan 0.000 0.438 48 S N 0.890 116.620 115.700 0.051 0.000 2.561 48 S HA 0.098 4.568 4.470 0.000 0.000 0.245 48 S C 0.020 174.704 174.600 0.141 0.000 1.001 48 S CA -0.450 57.787 58.200 0.063 0.000 1.002 48 S CB 0.086 63.307 63.200 0.036 0.000 0.805 48 S HN 0.817 nan 8.310 nan 0.000 0.458 49 H N 0.287 119.353 119.070 -0.007 0.000 3.770 49 H HA 0.275 4.831 4.556 0.000 0.000 0.231 49 H C -0.801 174.523 175.328 -0.007 0.000 1.268 49 H CA -0.049 55.995 56.048 -0.006 0.000 1.147 49 H CB 0.049 29.808 29.762 -0.005 0.000 3.069 49 H HN 0.270 nan 8.280 nan 0.000 0.595 50 T N -0.039 114.491 114.554 -0.041 0.000 2.823 50 T HA 0.211 4.561 4.350 0.000 0.000 0.279 50 T C 0.825 175.473 174.700 -0.087 0.000 0.998 50 T CA -0.465 61.590 62.100 -0.075 0.000 0.994 50 T CB 1.146 69.997 68.868 -0.028 0.000 0.960 50 T HN 0.337 nan 8.240 nan 0.000 0.448 51 E N 2.212 122.353 120.200 -0.098 0.000 2.442 51 E HA 0.031 4.381 4.350 0.000 0.000 0.195 51 E C 0.642 177.209 176.600 -0.055 0.000 1.030 51 E CA 0.042 56.395 56.400 -0.078 0.000 0.869 51 E CB 0.265 29.917 29.700 -0.080 0.000 0.857 51 E HN 0.738 nan 8.360 nan 0.000 0.505 52 E N 1.330 121.500 120.200 -0.050 0.000 2.436 52 E HA -0.053 4.297 4.350 0.000 0.000 0.262 52 E C -0.461 176.113 176.600 -0.044 0.000 1.063 52 E CA 0.563 56.937 56.400 -0.043 0.000 0.944 52 E CB 0.494 30.172 29.700 -0.036 0.000 0.950 52 E HN -0.048 nan 8.360 nan 0.000 0.444 53 Q N 1.605 121.374 119.800 -0.051 0.000 2.456 53 Q HA 0.362 4.702 4.340 0.000 0.000 0.284 53 Q C -1.116 174.839 176.000 -0.076 0.000 1.061 53 Q CA -0.902 54.864 55.803 -0.061 0.000 0.799 53 Q CB 1.988 30.685 28.738 -0.069 0.000 1.445 53 Q HN 0.593 nan 8.270 nan 0.000 0.411 54 c N 1.267 119.816 118.600 -0.085 0.000 2.404 54 c HA 0.161 4.731 4.570 0.000 0.000 0.325 54 c C 1.645 175.638 174.090 -0.161 0.000 1.363 54 c CA -0.152 56.120 56.329 -0.096 0.000 1.775 54 c CB -1.434 41.035 42.510 -0.069 0.000 2.254 54 c HN 0.859 nan 8.230 nan 0.000 0.568 55 T N 1.243 115.654 114.554 -0.238 0.000 2.614 55 T HA -0.217 4.133 4.350 0.000 0.000 0.263 55 T C 1.870 176.201 174.700 -0.614 0.000 1.055 55 T CA 1.985 63.786 62.100 -0.499 0.000 1.162 55 T CB -0.193 68.371 68.868 -0.507 0.000 0.863 55 T HN 0.791 nan 8.240 nan 0.000 0.414 56 E N 1.027 121.015 120.200 -0.354 0.000 2.095 56 E HA -0.327 4.023 4.350 0.000 0.000 0.212 56 E C 1.967 178.539 176.600 -0.047 0.000 1.044 56 E CA 2.027 58.336 56.400 -0.153 0.000 0.857 56 E CB -0.140 29.526 29.700 -0.056 0.000 0.764 56 E HN 0.472 nan 8.360 nan 0.000 0.462 57 E N 0.475 120.646 120.200 -0.047 0.000 2.077 57 E HA -0.177 4.173 4.350 0.000 0.000 0.193 57 E C 1.942 178.595 176.600 0.088 0.000 0.989 57 E CA 1.097 57.510 56.400 0.021 0.000 0.800 57 E CB -0.405 29.290 29.700 -0.008 0.000 0.746 57 E HN 0.292 nan 8.360 nan 0.000 0.452 58 L N 0.242 121.480 121.223 0.025 0.000 2.013 58 L HA -0.180 4.160 4.340 0.000 0.000 0.212 58 L C 1.828 178.911 176.870 0.356 0.000 1.073 58 L CA 1.802 56.727 54.840 0.143 0.000 0.753 58 L CB -0.754 41.318 42.059 0.021 0.000 0.890 58 L HN 0.046 nan 8.230 nan 0.000 0.432 59 F N 0.577 120.603 119.950 0.126 0.000 2.069 59 F HA -0.216 4.311 4.527 0.000 0.000 0.298 59 F C 2.606 178.495 175.800 0.149 0.000 1.113 59 F CA 1.323 59.397 58.000 0.122 0.000 1.214 59 F CB -1.506 37.552 39.000 0.096 0.000 0.978 59 F HN 0.247 nan 8.300 nan 0.000 0.474 60 D N -0.295 120.303 120.400 0.331 0.000 2.133 60 D HA -0.258 4.382 4.640 0.000 0.000 0.192 60 D C 2.201 178.640 176.300 0.232 0.000 1.001 60 D CA 1.587 55.713 54.000 0.210 0.000 0.844 60 D CB -0.697 40.188 40.800 0.142 0.000 0.944 60 D HN 0.241 nan 8.370 nan 0.000 0.447 61 F N 1.680 121.704 119.950 0.124 0.000 2.031 61 F HA -0.141 4.386 4.527 0.000 0.000 0.295 61 F C 2.372 178.247 175.800 0.125 0.000 1.133 61 F CA 1.121 59.180 58.000 0.098 0.000 1.188 61 F CB -0.797 38.249 39.000 0.077 0.000 0.974 61 F HN -0.152 nan 8.300 nan 0.000 0.473 62 L N -0.228 120.962 121.223 -0.055 0.000 2.013 62 L HA -0.318 4.022 4.340 0.000 0.000 0.212 62 L C 2.784 179.599 176.870 -0.092 0.000 1.073 62 L CA 1.842 56.577 54.840 -0.174 0.000 0.753 62 L CB -1.218 40.886 42.059 0.076 0.000 0.890 62 L HN 0.346 nan 8.230 nan 0.000 0.432 63 H N 0.327 119.368 119.070 -0.048 0.000 2.319 63 H HA -0.190 4.366 4.556 0.000 0.000 0.297 63 H C 2.081 177.397 175.328 -0.020 0.000 1.097 63 H CA 1.971 58.005 56.048 -0.023 0.000 1.285 63 H CB 0.158 29.933 29.762 0.021 0.000 1.368 63 H HN 0.349 nan 8.280 nan 0.000 0.495 64 A N 1.331 124.251 122.820 0.167 0.000 1.854 64 A HA -0.109 4.211 4.320 0.000 0.000 0.214 64 A C 2.687 180.236 177.584 -0.058 0.000 1.192 64 A CA 1.322 53.394 52.037 0.059 0.000 0.611 64 A CB -0.608 18.392 19.000 0.001 0.000 0.832 64 A HN 0.441 nan 8.150 nan 0.000 0.442 65 R N -0.163 120.174 120.500 -0.271 0.000 2.113 65 R HA -0.201 4.139 4.340 0.000 0.000 0.231 65 R C 1.658 177.876 176.300 -0.137 0.000 1.129 65 R CA 2.163 58.066 56.100 -0.328 0.000 0.915 65 R CB -0.629 29.231 30.300 -0.733 0.000 0.837 65 R HN 0.444 nan 8.270 nan 0.000 0.430 66 D N -0.363 119.954 120.400 -0.138 0.000 2.172 66 D HA -0.229 4.411 4.640 0.000 0.000 0.196 66 D C 1.857 178.162 176.300 0.008 0.000 0.999 66 D CA 1.243 55.203 54.000 -0.066 0.000 0.856 66 D CB -0.568 40.172 40.800 -0.100 0.000 0.934 66 D HN 0.428 nan 8.370 nan 0.000 0.453 67 H N 0.900 119.926 119.070 -0.074 0.000 2.270 67 H HA -0.131 4.425 4.556 0.000 0.000 0.299 67 H C 2.384 177.734 175.328 0.037 0.000 1.077 67 H CA 1.692 57.727 56.048 -0.021 0.000 1.294 67 H CB -0.867 28.922 29.762 0.045 0.000 1.371 67 H HN 0.220 nan 8.280 nan 0.000 0.491 68 c N 0.570 119.338 118.600 0.280 0.000 2.398 68 c HA -0.138 4.433 4.570 0.000 0.000 0.276 68 c C 3.064 177.255 174.090 0.167 0.000 1.222 68 c CA 1.395 57.827 56.329 0.172 0.000 1.746 68 c CB -1.285 41.225 42.510 -0.001 0.000 2.039 68 c HN 0.439 nan 8.230 nan 0.000 0.470 69 V N 1.816 121.788 119.914 0.097 0.000 2.282 69 V HA -0.231 3.889 4.120 0.000 0.000 0.249 69 V C 2.962 179.128 176.094 0.120 0.000 1.057 69 V CA 2.466 64.820 62.300 0.089 0.000 1.032 69 V CB -1.483 30.367 31.823 0.045 0.000 0.645 69 V HN 0.738 nan 8.190 nan 0.000 0.447 70 A N -1.738 121.136 122.820 0.091 0.000 2.070 70 A HA -0.255 4.065 4.320 0.000 0.000 0.220 70 A C 2.112 179.713 177.584 0.029 0.000 1.159 70 A CA 1.515 53.578 52.037 0.043 0.000 0.656 70 A CB -0.824 18.127 19.000 -0.081 0.000 0.800 70 A HN 0.683 nan 8.150 nan 0.000 0.453 71 H N -0.137 118.965 119.070 0.053 0.000 2.524 71 H HA -0.017 4.539 4.556 0.000 0.000 0.282 71 H C 1.239 176.610 175.328 0.072 0.000 1.016 71 H CA 1.659 57.742 56.048 0.058 0.000 1.270 71 H CB 0.343 30.164 29.762 0.098 0.000 1.394 71 H HN 0.747 nan 8.280 nan 0.000 0.568 72 K N -1.038 119.479 120.400 0.194 0.000 2.598 72 K HA 0.005 4.325 4.320 0.000 0.000 0.214 72 K C 1.766 178.462 176.600 0.159 0.000 1.575 72 K CA -0.097 56.290 56.287 0.167 0.000 1.042 72 K CB -0.353 32.246 32.500 0.165 0.000 1.338 72 K HN -0.087 nan 8.250 nan 0.000 0.590 73 L N 1.909 123.237 121.223 0.174 0.000 2.064 73 L HA -0.078 4.262 4.340 0.000 0.000 0.216 73 L C 1.653 178.603 176.870 0.133 0.000 1.077 73 L CA 1.829 56.755 54.840 0.144 0.000 0.766 73 L CB -0.827 41.326 42.059 0.157 0.000 0.890 73 L HN 0.204 nan 8.230 nan 0.000 0.435 74 F N -0.276 119.672 119.950 -0.002 0.000 2.502 74 F HA -0.104 4.423 4.527 0.000 0.000 0.298 74 F C 2.196 177.993 175.800 -0.004 0.000 1.111 74 F CA 0.638 58.632 58.000 -0.010 0.000 1.445 74 F CB -0.284 38.700 39.000 -0.025 0.000 1.081 74 F HN 0.294 nan 8.300 nan 0.000 0.558 75 N N 0.463 119.256 118.700 0.154 0.000 2.216 75 N HA -0.114 4.626 4.740 0.000 0.000 0.183 75 N C 1.448 176.984 175.510 0.044 0.000 1.017 75 N CA 1.044 54.147 53.050 0.090 0.000 0.861 75 N CB -0.214 38.321 38.487 0.079 0.000 0.986 75 N HN 0.348 nan 8.380 nan 0.000 0.428 76 K N 0.302 120.718 120.400 0.027 0.000 2.418 76 K HA 0.161 4.481 4.320 0.000 0.000 0.195 76 K C 0.798 177.374 176.600 -0.039 0.000 1.035 76 K CA 0.100 56.386 56.287 -0.003 0.000 1.003 76 K CB 0.475 32.976 32.500 0.002 0.000 0.793 76 K HN 0.088 nan 8.250 nan 0.000 0.494 77 L N 0.615 121.789 121.223 -0.081 0.000 2.448 77 L HA 0.261 4.601 4.340 0.000 0.000 0.258 77 L C 0.342 177.157 176.870 -0.093 0.000 1.104 77 L CA -0.563 54.193 54.840 -0.139 0.000 0.800 77 L CB 0.804 42.675 42.059 -0.313 0.000 1.241 77 L HN -0.085 nan 8.230 nan 0.000 0.472 78 K N 0.000 120.344 120.400 -0.094 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.256 56.287 -0.052 0.000 0.838 78 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543