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 3l73_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 0.000 176.602 176.600 0.004 0.000 1.382 12 E CA 0.000 56.402 56.400 0.004 0.000 0.976 12 E CB 0.000 29.703 29.700 0.005 0.000 0.812 13 L N 1.625 122.850 121.223 0.004 0.000 2.323 13 L HA 0.708 5.048 4.340 0.000 0.000 0.265 13 L C -0.797 176.076 176.870 0.006 0.000 1.012 13 L CA -1.193 53.650 54.840 0.004 0.000 0.820 13 L CB 2.144 44.204 42.059 0.002 0.000 1.334 13 L HN 0.338 nan 8.230 nan 0.000 0.427 14 V N 0.216 120.134 119.914 0.007 0.000 2.448 14 V HA 0.243 4.363 4.120 0.000 0.000 0.295 14 V C -0.696 175.405 176.094 0.012 0.000 1.025 14 V CA -0.645 61.661 62.300 0.011 0.000 0.859 14 V CB 1.772 33.602 31.823 0.012 0.000 0.988 14 V HN 0.593 nan 8.190 nan 0.000 0.431 15 D N 7.484 127.893 120.400 0.015 0.000 2.352 15 D HA 0.240 4.880 4.640 0.000 0.000 0.245 15 D C -1.028 175.287 176.300 0.025 0.000 1.224 15 D CA -2.053 51.958 54.000 0.018 0.000 0.879 15 D CB 1.843 42.655 40.800 0.020 0.000 1.057 15 D HN 0.259 nan 8.370 nan 0.000 0.491 16 P HA -0.221 nan 4.420 nan 0.000 0.219 16 P C 1.585 178.912 177.300 0.046 0.000 1.144 16 P CA 0.431 63.550 63.100 0.032 0.000 0.806 16 P CB 0.434 32.152 31.700 0.030 0.000 0.771 17 L N 1.067 122.318 121.223 0.047 0.000 1.994 17 L HA -0.126 4.214 4.340 0.000 0.000 0.208 17 L C 2.474 179.375 176.870 0.052 0.000 1.071 17 L CA 2.979 57.852 54.840 0.054 0.000 0.745 17 L CB -1.919 40.171 42.059 0.051 0.000 0.892 17 L HN 0.049 nan 8.230 nan 0.000 0.431 18 T N -4.428 110.154 114.554 0.046 0.000 2.759 18 T HA -0.184 4.166 4.350 0.000 0.000 0.269 18 T C 1.775 176.508 174.700 0.055 0.000 1.042 18 T CA 1.835 63.964 62.100 0.048 0.000 1.140 18 T CB -1.273 67.619 68.868 0.040 0.000 0.864 18 T HN 0.405 nan 8.240 nan 0.000 0.455 19 T N 2.463 117.049 114.554 0.052 0.000 2.614 19 T HA 0.086 4.436 4.350 0.000 0.000 0.263 19 T C 1.957 176.708 174.700 0.085 0.000 1.055 19 T CA 1.476 63.611 62.100 0.059 0.000 1.162 19 T CB -0.520 68.373 68.868 0.043 0.000 0.863 19 T HN 0.391 nan 8.240 nan 0.000 0.414 20 I N 0.670 121.291 120.570 0.085 0.000 2.423 20 I HA -0.172 3.998 4.170 0.000 0.000 0.254 20 I C 2.812 178.998 176.117 0.115 0.000 1.151 20 I CA 1.000 62.371 61.300 0.119 0.000 1.421 20 I CB -0.373 37.686 38.000 0.099 0.000 1.079 20 I HN 0.125 nan 8.210 nan 0.000 0.431 21 R N 0.985 121.533 120.500 0.082 0.000 2.081 21 R HA -0.147 4.193 4.340 0.000 0.000 0.235 21 R C 2.074 178.422 176.300 0.080 0.000 1.131 21 R CA 1.385 57.524 56.100 0.064 0.000 0.960 21 R CB -0.322 30.015 30.300 0.062 0.000 0.856 21 R HN 0.536 nan 8.270 nan 0.000 0.436 22 E N -0.618 119.638 120.200 0.094 0.000 2.017 22 E HA -0.236 4.114 4.350 0.000 0.000 0.193 22 E C 1.959 178.618 176.600 0.098 0.000 0.997 22 E CA 1.433 57.890 56.400 0.095 0.000 0.804 22 E CB -0.432 29.321 29.700 0.088 0.000 0.757 22 E HN 0.438 nan 8.360 nan 0.000 0.448 23 H N 0.489 119.583 119.070 0.039 0.000 2.390 23 H HA -0.144 4.412 4.556 0.000 0.000 0.298 23 H C 1.888 177.236 175.328 0.033 0.000 1.106 23 H CA 1.826 57.894 56.048 0.033 0.000 1.297 23 H CB -0.389 29.390 29.762 0.028 0.000 1.375 23 H HN 0.152 nan 8.280 nan 0.000 0.509 24 c N 0.538 119.054 118.600 -0.140 0.000 2.450 24 c HA -0.013 4.557 4.570 0.000 0.000 0.279 24 c C 2.421 176.452 174.090 -0.098 0.000 1.335 24 c CA 0.900 57.118 56.329 -0.185 0.000 1.749 24 c CB -0.583 41.888 42.510 -0.066 0.000 1.963 24 c HN 0.688 nan 8.230 nan 0.000 0.501 25 E N 0.414 120.617 120.200 0.005 0.000 2.401 25 E HA -0.142 4.208 4.350 0.000 0.000 0.199 25 E C 1.217 177.852 176.600 0.059 0.000 1.023 25 E CA 0.646 57.118 56.400 0.120 0.000 0.859 25 E CB -0.049 29.772 29.700 0.202 0.000 0.780 25 E HN 0.672 nan 8.360 nan 0.000 0.523 26 Q N 0.493 120.275 119.800 -0.030 0.000 2.242 26 Q HA 0.119 4.459 4.340 0.000 0.000 0.246 26 Q C -0.213 175.740 176.000 -0.078 0.000 0.883 26 Q CA 0.288 56.068 55.803 -0.040 0.000 0.984 26 Q CB 0.760 29.475 28.738 -0.038 0.000 1.096 26 Q HN -0.016 nan 8.270 nan 0.000 0.452 27 T N 0.429 114.943 114.554 -0.068 0.000 2.895 27 T HA 0.103 4.453 4.350 0.000 0.000 0.283 27 T C 1.213 175.898 174.700 -0.025 0.000 1.014 27 T CA -0.539 61.517 62.100 -0.072 0.000 1.037 27 T CB 2.237 71.045 68.868 -0.099 0.000 1.006 27 T HN 0.254 nan 8.240 nan 0.000 0.468 28 E N 2.114 122.298 120.200 -0.026 0.000 2.086 28 E HA -0.238 4.112 4.350 0.000 0.000 0.200 28 E C 1.642 178.241 176.600 -0.002 0.000 1.012 28 E CA 1.577 57.970 56.400 -0.012 0.000 0.812 28 E CB 0.107 29.797 29.700 -0.017 0.000 0.743 28 E HN 0.433 nan 8.360 nan 0.000 0.453 29 K N -0.044 120.349 120.400 -0.013 0.000 2.063 29 K HA -0.167 4.153 4.320 0.000 0.000 0.208 29 K C 2.388 179.016 176.600 0.046 0.000 1.048 29 K CA 1.518 57.802 56.287 -0.004 0.000 0.928 29 K CB -0.375 32.100 32.500 -0.040 0.000 0.713 29 K HN 0.353 nan 8.250 nan 0.000 0.442 30 C N 0.518 119.859 119.300 0.068 0.000 2.489 30 C HA -0.037 4.423 4.460 0.000 0.000 0.279 30 C C 2.827 177.940 174.990 0.206 0.000 1.266 30 C CA 0.101 59.242 59.018 0.206 0.000 1.707 30 C CB -0.750 27.120 27.740 0.216 0.000 2.059 30 C HN 0.189 nan 8.230 nan 0.000 0.481 31 V N 1.791 121.766 119.914 0.101 0.000 2.370 31 V HA -0.303 3.817 4.120 0.000 0.000 0.252 31 V C 2.429 178.541 176.094 0.031 0.000 1.068 31 V CA 2.057 64.385 62.300 0.047 0.000 1.061 31 V CB -0.719 31.115 31.823 0.020 0.000 0.656 31 V HN 0.616 nan 8.190 nan 0.000 0.455 32 K N 0.254 120.678 120.400 0.041 0.000 2.007 32 K HA -0.008 4.312 4.320 0.000 0.000 0.206 32 K C 2.384 179.010 176.600 0.042 0.000 1.047 32 K CA 1.347 57.651 56.287 0.028 0.000 0.937 32 K CB -0.465 32.048 32.500 0.022 0.000 0.718 32 K HN 0.440 nan 8.250 nan 0.000 0.438 33 A N 1.960 124.836 122.820 0.094 0.000 1.933 33 A HA -0.207 4.113 4.320 0.000 0.000 0.218 33 A C 2.125 179.764 177.584 0.091 0.000 1.175 33 A CA 1.809 53.927 52.037 0.136 0.000 0.628 33 A CB -0.433 18.710 19.000 0.240 0.000 0.814 33 A HN 0.196 nan 8.150 nan 0.000 0.444 34 R N 0.512 121.030 120.500 0.031 0.000 2.092 34 R HA -0.102 4.238 4.340 0.000 0.000 0.231 34 R C 1.901 178.106 176.300 -0.160 0.000 1.119 34 R CA 2.104 58.045 56.100 -0.265 0.000 0.970 34 R CB -0.672 29.428 30.300 -0.333 0.000 0.864 34 R HN 0.658 nan 8.270 nan 0.000 0.440 35 E N 0.209 120.367 120.200 -0.071 0.000 2.047 35 E HA -0.182 4.168 4.350 0.000 0.000 0.191 35 E C 1.885 178.459 176.600 -0.043 0.000 0.987 35 E CA 1.160 57.529 56.400 -0.053 0.000 0.799 35 E CB 0.004 29.689 29.700 -0.027 0.000 0.752 35 E HN 0.379 nan 8.360 nan 0.000 0.449 36 R N 0.170 120.655 120.500 -0.025 0.000 2.096 36 R HA -0.157 4.183 4.340 0.000 0.000 0.235 36 R C 2.553 178.837 176.300 -0.027 0.000 1.127 36 R CA 1.075 57.165 56.100 -0.016 0.000 0.968 36 R CB -0.480 29.823 30.300 0.004 0.000 0.861 36 R HN 0.233 nan 8.270 nan 0.000 0.440 37 L N 1.815 123.012 121.223 -0.043 0.000 1.976 37 L HA -0.160 4.180 4.340 0.000 0.000 0.209 37 L C 1.821 178.652 176.870 -0.065 0.000 1.071 37 L CA 1.852 56.658 54.840 -0.056 0.000 0.746 37 L CB -0.478 41.521 42.059 -0.101 0.000 0.890 37 L HN 0.099 nan 8.230 nan 0.000 0.432 38 E N -0.442 119.708 120.200 -0.084 0.000 2.160 38 E HA -0.223 4.127 4.350 0.000 0.000 0.195 38 E C 2.243 178.815 176.600 -0.047 0.000 0.991 38 E CA 1.371 57.729 56.400 -0.070 0.000 0.810 38 E CB -0.279 29.374 29.700 -0.078 0.000 0.742 38 E HN 0.547 nan 8.360 nan 0.000 0.466 39 L N 0.352 121.550 121.223 -0.041 0.000 2.093 39 L HA -0.169 4.171 4.340 0.000 0.000 0.208 39 L C 2.793 179.646 176.870 -0.027 0.000 1.085 39 L CA 0.643 55.465 54.840 -0.030 0.000 0.755 39 L CB -0.586 41.459 42.059 -0.024 0.000 0.904 39 L HN 0.354 nan 8.230 nan 0.000 0.435 40 c N 0.642 119.225 118.600 -0.029 0.000 2.473 40 c HA -0.218 4.352 4.570 0.000 0.000 0.279 40 c C 2.574 176.646 174.090 -0.029 0.000 1.250 40 c CA 1.410 57.722 56.329 -0.028 0.000 1.713 40 c CB -0.540 41.952 42.510 -0.031 0.000 2.066 40 c HN 0.674 nan 8.230 nan 0.000 0.474 41 D N 0.529 120.908 120.400 -0.034 0.000 2.154 41 D HA -0.175 4.465 4.640 0.000 0.000 0.190 41 D C 2.177 178.462 176.300 -0.026 0.000 1.003 41 D CA 2.606 56.587 54.000 -0.032 0.000 0.849 41 D CB -0.259 40.518 40.800 -0.038 0.000 0.942 41 D HN 0.591 nan 8.370 nan 0.000 0.446 42 A N 0.679 123.484 122.820 -0.026 0.000 1.859 42 A HA -0.324 3.996 4.320 0.000 0.000 0.218 42 A C 2.276 179.851 177.584 -0.016 0.000 1.209 42 A CA 3.111 55.135 52.037 -0.021 0.000 0.639 42 A CB -1.071 17.916 19.000 -0.021 0.000 0.835 42 A HN 0.559 nan 8.150 nan 0.000 0.450 43 R N -0.891 119.600 120.500 -0.015 0.000 2.115 43 R HA 0.013 4.353 4.340 0.000 0.000 0.226 43 R C 1.677 177.971 176.300 -0.010 0.000 1.100 43 R CA 1.506 57.599 56.100 -0.011 0.000 0.980 43 R CB -0.886 29.407 30.300 -0.011 0.000 0.875 43 R HN 0.249 nan 8.270 nan 0.000 0.445 44 V N 1.327 121.233 119.914 -0.014 0.000 2.427 44 V HA -0.189 3.931 4.120 0.000 0.000 0.248 44 V C 2.193 178.280 176.094 -0.011 0.000 1.051 44 V CA 2.090 64.382 62.300 -0.014 0.000 1.048 44 V CB -0.283 31.527 31.823 -0.022 0.000 0.666 44 V HN 0.407 nan 8.190 nan 0.000 0.456 45 S N 0.782 116.475 115.700 -0.012 0.000 2.402 45 S HA -0.113 4.357 4.470 0.000 0.000 0.229 45 S C 1.772 176.369 174.600 -0.005 0.000 1.021 45 S CA 1.382 59.577 58.200 -0.009 0.000 0.974 45 S CB -0.257 62.936 63.200 -0.012 0.000 0.800 45 S HN 0.763 nan 8.310 nan 0.000 0.484 46 S N 1.364 117.062 115.700 -0.004 0.000 2.677 46 S HA 0.364 4.834 4.470 0.000 0.000 0.246 46 S C 0.256 174.859 174.600 0.004 0.000 1.005 46 S CA -0.619 57.580 58.200 -0.001 0.000 1.062 46 S CB 0.021 63.219 63.200 -0.004 0.000 0.778 46 S HN 0.256 nan 8.310 nan 0.000 0.461 47 R N -0.813 119.692 120.500 0.009 0.000 2.885 47 R HA 0.637 4.977 4.340 0.000 0.000 0.260 47 R C -0.785 175.535 176.300 0.033 0.000 1.107 47 R CA -0.843 55.269 56.100 0.020 0.000 0.978 47 R CB 1.299 31.612 30.300 0.021 0.000 1.227 47 R HN 0.118 nan 8.270 nan 0.000 0.473 48 S N 0.077 115.813 115.700 0.061 0.000 2.941 48 S HA 0.221 4.691 4.470 0.000 0.000 0.248 48 S C -0.946 173.792 174.600 0.231 0.000 0.962 48 S CA -0.213 58.047 58.200 0.100 0.000 1.092 48 S CB 0.052 63.302 63.200 0.083 0.000 1.113 48 S HN 0.653 nan 8.310 nan 0.000 0.512 49 H N 0.335 119.400 119.070 -0.008 0.000 4.109 49 H HA 0.152 4.708 4.556 0.000 0.000 0.229 49 H C -0.370 174.954 175.328 -0.008 0.000 1.151 49 H CA -0.066 55.978 56.048 -0.007 0.000 1.210 49 H CB 0.094 29.852 29.762 -0.006 0.000 3.352 49 H HN 0.268 nan 8.280 nan 0.000 0.593 50 T N -0.535 114.029 114.554 0.017 0.000 2.888 50 T HA 0.229 4.579 4.350 0.000 0.000 0.284 50 T C 0.966 175.645 174.700 -0.035 0.000 1.017 50 T CA -0.432 61.667 62.100 -0.002 0.000 1.022 50 T CB 1.248 70.120 68.868 0.006 0.000 1.013 50 T HN 0.245 nan 8.240 nan 0.000 0.465 51 E N 1.941 122.121 120.200 -0.033 0.000 2.140 51 E HA 0.034 4.384 4.350 0.000 0.000 0.191 51 E C 0.779 177.359 176.600 -0.035 0.000 0.973 51 E CA 0.127 56.503 56.400 -0.040 0.000 0.829 51 E CB -0.074 29.605 29.700 -0.035 0.000 0.781 51 E HN 0.804 nan 8.360 nan 0.000 0.466 52 E N 1.278 121.461 120.200 -0.028 0.000 2.598 52 E HA -0.170 4.180 4.350 0.000 0.000 0.273 52 E C -0.406 176.171 176.600 -0.039 0.000 1.029 52 E CA 0.807 57.188 56.400 -0.031 0.000 0.985 52 E CB 0.410 30.095 29.700 -0.025 0.000 0.988 52 E HN 0.026 nan 8.360 nan 0.000 0.460 53 Q N 1.543 121.313 119.800 -0.050 0.000 2.553 53 Q HA 0.389 4.729 4.340 0.000 0.000 0.293 53 Q C -0.938 175.017 176.000 -0.074 0.000 1.038 53 Q CA -0.993 54.772 55.803 -0.062 0.000 0.777 53 Q CB 1.852 30.545 28.738 -0.076 0.000 1.487 53 Q HN 0.580 nan 8.270 nan 0.000 0.426 54 c N 0.892 119.442 118.600 -0.083 0.000 2.647 54 c HA 0.155 4.725 4.570 0.000 0.000 0.296 54 c C 1.703 175.709 174.090 -0.140 0.000 1.403 54 c CA -0.096 56.182 56.329 -0.086 0.000 1.781 54 c CB -1.232 41.243 42.510 -0.058 0.000 2.464 54 c HN 0.847 nan 8.230 nan 0.000 0.559 55 T N 1.213 115.631 114.554 -0.227 0.000 2.622 55 T HA -0.249 4.101 4.350 0.000 0.000 0.266 55 T C 1.803 176.180 174.700 -0.539 0.000 1.047 55 T CA 2.041 63.854 62.100 -0.478 0.000 1.159 55 T CB -0.183 68.340 68.868 -0.576 0.000 0.863 55 T HN 0.768 nan 8.240 nan 0.000 0.422 56 E N 0.935 120.939 120.200 -0.327 0.000 2.086 56 E HA -0.299 4.051 4.350 0.000 0.000 0.205 56 E C 2.040 178.636 176.600 -0.007 0.000 1.027 56 E CA 1.841 58.163 56.400 -0.131 0.000 0.830 56 E CB -0.079 29.586 29.700 -0.057 0.000 0.751 56 E HN 0.475 nan 8.360 nan 0.000 0.456 57 E N 0.430 120.619 120.200 -0.018 0.000 2.051 57 E HA -0.172 4.178 4.350 0.000 0.000 0.192 57 E C 1.950 178.620 176.600 0.117 0.000 0.991 57 E CA 1.058 57.483 56.400 0.043 0.000 0.799 57 E CB -0.395 29.309 29.700 0.007 0.000 0.748 57 E HN 0.286 nan 8.360 nan 0.000 0.449 58 L N 0.150 121.418 121.223 0.076 0.000 2.042 58 L HA -0.165 4.175 4.340 0.000 0.000 0.210 58 L C 1.818 178.922 176.870 0.390 0.000 1.076 58 L CA 1.760 56.715 54.840 0.192 0.000 0.749 58 L CB -0.592 41.524 42.059 0.094 0.000 0.893 58 L HN 0.033 nan 8.230 nan 0.000 0.432 59 F N 0.653 120.674 119.950 0.119 0.000 2.051 59 F HA -0.186 4.341 4.527 0.000 0.000 0.296 59 F C 2.521 178.398 175.800 0.128 0.000 1.122 59 F CA 1.416 59.481 58.000 0.109 0.000 1.201 59 F CB -1.439 37.608 39.000 0.080 0.000 0.978 59 F HN 0.218 nan 8.300 nan 0.000 0.472 60 D N -0.361 120.229 120.400 0.318 0.000 2.172 60 D HA -0.252 4.388 4.640 0.000 0.000 0.196 60 D C 2.138 178.567 176.300 0.214 0.000 0.999 60 D CA 1.270 55.387 54.000 0.194 0.000 0.856 60 D CB -0.765 40.115 40.800 0.133 0.000 0.934 60 D HN 0.264 nan 8.370 nan 0.000 0.453 61 F N 1.227 121.251 119.950 0.122 0.000 2.074 61 F HA -0.041 4.486 4.527 0.000 0.000 0.293 61 F C 2.229 178.092 175.800 0.105 0.000 1.116 61 F CA 0.916 58.971 58.000 0.092 0.000 1.212 61 F CB -0.597 38.446 39.000 0.071 0.000 0.998 61 F HN -0.155 nan 8.300 nan 0.000 0.471 62 L N -0.182 120.978 121.223 -0.105 0.000 2.127 62 L HA -0.270 4.070 4.340 0.000 0.000 0.211 62 L C 2.736 179.499 176.870 -0.178 0.000 1.089 62 L CA 1.553 56.259 54.840 -0.224 0.000 0.757 62 L CB -1.048 41.029 42.059 0.030 0.000 0.899 62 L HN 0.348 nan 8.230 nan 0.000 0.434 63 H N 0.354 119.351 119.070 -0.121 0.000 2.299 63 H HA -0.133 4.423 4.556 -0.000 0.000 0.302 63 H C 2.130 177.405 175.328 -0.088 0.000 1.078 63 H CA 1.833 57.830 56.048 -0.086 0.000 1.323 63 H CB 0.227 29.966 29.762 -0.038 0.000 1.381 63 H HN 0.304 nan 8.280 nan 0.000 0.498 64 A N 1.437 124.320 122.820 0.105 0.000 1.898 64 A HA -0.143 4.177 4.320 0.000 0.000 0.216 64 A C 2.658 180.170 177.584 -0.120 0.000 1.181 64 A CA 1.471 53.514 52.037 0.010 0.000 0.620 64 A CB -0.599 18.391 19.000 -0.017 0.000 0.819 64 A HN 0.462 nan 8.150 nan 0.000 0.442 65 R N -0.266 120.048 120.500 -0.310 0.000 2.070 65 R HA -0.169 4.171 4.340 0.000 0.000 0.232 65 R C 1.548 177.734 176.300 -0.190 0.000 1.138 65 R CA 1.964 57.857 56.100 -0.345 0.000 0.936 65 R CB -0.465 29.422 30.300 -0.690 0.000 0.839 65 R HN 0.415 nan 8.270 nan 0.000 0.429 66 D N -0.216 120.063 120.400 -0.201 0.000 2.123 66 D HA -0.215 4.425 4.640 0.000 0.000 0.196 66 D C 1.883 178.124 176.300 -0.099 0.000 0.992 66 D CA 1.170 55.083 54.000 -0.145 0.000 0.833 66 D CB -0.639 40.055 40.800 -0.178 0.000 0.954 66 D HN 0.401 nan 8.370 nan 0.000 0.455 67 H N 0.725 119.675 119.070 -0.201 0.000 2.353 67 H HA -0.151 4.405 4.556 0.000 0.000 0.298 67 H C 2.276 177.542 175.328 -0.102 0.000 1.103 67 H CA 1.512 57.471 56.048 -0.149 0.000 1.293 67 H CB -0.649 29.042 29.762 -0.118 0.000 1.372 67 H HN 0.215 nan 8.280 nan 0.000 0.501 68 c N 0.277 118.948 118.600 0.118 0.000 2.432 68 c HA -0.072 4.498 4.570 0.000 0.000 0.277 68 c C 3.010 177.123 174.090 0.038 0.000 1.249 68 c CA 1.018 57.362 56.329 0.025 0.000 1.725 68 c CB -1.224 41.260 42.510 -0.045 0.000 2.028 68 c HN 0.415 nan 8.230 nan 0.000 0.477 69 V N 2.021 121.940 119.914 0.008 0.000 2.332 69 V HA -0.184 3.936 4.120 0.000 0.000 0.248 69 V C 2.992 179.089 176.094 0.005 0.000 1.055 69 V CA 2.292 64.602 62.300 0.017 0.000 1.038 69 V CB -1.529 30.288 31.823 -0.010 0.000 0.651 69 V HN 0.702 nan 8.190 nan 0.000 0.450 70 A N -0.724 122.063 122.820 -0.055 0.000 1.917 70 A HA -0.314 4.006 4.320 0.000 0.000 0.219 70 A C 2.029 179.555 177.584 -0.097 0.000 1.182 70 A CA 2.387 54.329 52.037 -0.158 0.000 0.633 70 A CB -0.879 17.980 19.000 -0.235 0.000 0.819 70 A HN 0.668 nan 8.150 nan 0.000 0.448 71 H N -0.498 118.497 119.070 -0.126 0.000 2.422 71 H HA -0.037 4.519 4.556 0.000 0.000 0.298 71 H C 1.897 177.207 175.328 -0.030 0.000 1.098 71 H CA 1.973 57.981 56.048 -0.068 0.000 1.315 71 H CB 0.088 29.854 29.762 0.006 0.000 1.382 71 H HN 0.592 nan 8.280 nan 0.000 0.523 72 K N -1.227 119.243 120.400 0.116 0.000 2.367 72 K HA 0.061 4.381 4.320 0.000 0.000 0.198 72 K C 1.722 178.378 176.600 0.093 0.000 1.132 72 K CA 0.167 56.510 56.287 0.094 0.000 0.941 72 K CB 0.087 32.651 32.500 0.106 0.000 1.052 72 K HN -0.043 nan 8.250 nan 0.000 0.507 73 L N 1.790 123.072 121.223 0.099 0.000 1.991 73 L HA -0.185 4.155 4.340 0.000 0.000 0.221 73 L C 1.703 178.745 176.870 0.287 0.000 1.079 73 L CA 1.895 56.835 54.840 0.166 0.000 0.778 73 L CB -0.764 41.400 42.059 0.176 0.000 0.893 73 L HN 0.188 nan 8.230 nan 0.000 0.437 74 F N -0.473 119.472 119.950 -0.008 0.000 2.494 74 F HA -0.207 4.320 4.527 -0.000 0.000 0.298 74 F C 2.205 177.997 175.800 -0.013 0.000 1.106 74 F CA 0.337 58.328 58.000 -0.015 0.000 1.452 74 F CB -0.349 38.636 39.000 -0.025 0.000 1.085 74 F HN 0.377 nan 8.300 nan 0.000 0.569 75 N N 0.690 119.491 118.700 0.169 0.000 2.216 75 N HA -0.123 4.617 4.740 0.000 0.000 0.183 75 N C 1.378 176.919 175.510 0.051 0.000 1.017 75 N CA 1.055 54.157 53.050 0.086 0.000 0.861 75 N CB -0.172 38.353 38.487 0.062 0.000 0.986 75 N HN 0.360 nan 8.380 nan 0.000 0.428 76 K N 0.353 120.785 120.400 0.053 0.000 2.444 76 K HA 0.180 4.500 4.320 0.000 0.000 0.193 76 K C 0.334 176.935 176.600 0.002 0.000 1.024 76 K CA 0.048 56.350 56.287 0.025 0.000 1.077 76 K CB 0.437 32.955 32.500 0.029 0.000 0.833 76 K HN 0.071 nan 8.250 nan 0.000 0.517 77 L N 0.910 122.124 121.223 -0.015 0.000 2.360 77 L HA 0.286 4.626 4.340 0.000 0.000 0.271 77 L C 0.277 177.093 176.870 -0.090 0.000 1.057 77 L CA -0.637 54.157 54.840 -0.076 0.000 0.803 77 L CB 1.189 43.148 42.059 -0.167 0.000 1.207 77 L HN -0.099 nan 8.230 nan 0.000 0.445 78 K N 0.000 120.344 120.400 -0.093 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.240 56.287 -0.079 0.000 0.838 78 K CB 0.000 32.467 32.500 -0.055 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543