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 1bcc_1_H DATA FIRST_RESID 13 DATA SEQUENCE LVDPLTTVRE QcEQLEKCVK ARERLELcDE RVSSRSQTEE DcTEELFDFL DATA SEQUENCE HARDHcVAHK LFNSLK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.874 176.870 0.006 0.000 1.165 13 L CA 0.000 54.843 54.840 0.004 0.000 0.813 13 L CB 0.000 42.061 42.059 0.003 0.000 0.961 14 V N 0.802 120.720 119.914 0.007 0.000 2.577 14 V HA 0.304 4.425 4.120 0.000 0.000 0.303 14 V C -0.692 175.409 176.094 0.011 0.000 1.042 14 V CA -0.490 61.816 62.300 0.010 0.000 0.872 14 V CB 2.140 33.969 31.823 0.010 0.000 0.998 14 V HN 0.686 nan 8.190 nan 0.000 0.423 15 D N 7.809 128.217 120.400 0.014 0.000 2.346 15 D HA 0.174 4.814 4.640 0.000 0.000 0.260 15 D C -0.887 175.425 176.300 0.020 0.000 1.252 15 D CA -1.819 52.192 54.000 0.017 0.000 0.895 15 D CB 1.810 42.622 40.800 0.019 0.000 1.097 15 D HN 0.266 nan 8.370 nan 0.000 0.489 16 P HA -0.241 nan 4.420 nan 0.000 0.217 16 P C 1.722 179.038 177.300 0.028 0.000 1.148 16 P CA 0.472 63.587 63.100 0.025 0.000 0.834 16 P CB 0.396 32.114 31.700 0.030 0.000 0.783 17 L N 1.150 122.392 121.223 0.033 0.000 1.951 17 L HA -0.197 4.143 4.340 0.000 0.000 0.222 17 L C 2.618 179.502 176.870 0.022 0.000 1.078 17 L CA 3.439 58.297 54.840 0.030 0.000 0.778 17 L CB -2.040 40.040 42.059 0.034 0.000 0.893 17 L HN 0.101 nan 8.230 nan 0.000 0.436 18 T N -4.791 109.777 114.554 0.024 0.000 2.760 18 T HA -0.232 4.118 4.350 0.000 0.000 0.269 18 T C 1.728 176.442 174.700 0.023 0.000 1.047 18 T CA 1.994 64.109 62.100 0.025 0.000 1.139 18 T CB -1.236 67.647 68.868 0.025 0.000 0.855 18 T HN 0.474 nan 8.240 nan 0.000 0.471 19 T N 1.499 116.065 114.554 0.020 0.000 2.732 19 T HA 0.035 4.385 4.350 0.000 0.000 0.261 19 T C 2.046 176.755 174.700 0.016 0.000 1.040 19 T CA 1.156 63.267 62.100 0.018 0.000 1.145 19 T CB -0.468 68.409 68.868 0.016 0.000 0.866 19 T HN 0.287 nan 8.240 nan 0.000 0.427 20 V N 1.364 121.286 119.914 0.012 0.000 3.078 20 V HA -0.037 4.083 4.120 0.000 0.000 0.265 20 V C 2.362 178.456 176.094 -0.001 0.000 1.122 20 V CA 1.299 63.602 62.300 0.004 0.000 1.141 20 V CB -0.692 31.131 31.823 -0.000 0.000 0.735 20 V HN 0.324 nan 8.190 nan 0.000 0.498 21 R N 0.015 120.520 120.500 0.008 0.000 2.112 21 R HA 0.011 4.351 4.340 0.000 0.000 0.216 21 R C 2.613 178.933 176.300 0.032 0.000 1.080 21 R CA 1.127 57.233 56.100 0.010 0.000 0.996 21 R CB -0.316 29.994 30.300 0.018 0.000 0.902 21 R HN 0.618 nan 8.270 nan 0.000 0.449 22 E N 1.476 121.697 120.200 0.035 0.000 2.058 22 E HA -0.306 4.044 4.350 0.000 0.000 0.194 22 E C 1.691 178.316 176.600 0.040 0.000 0.997 22 E CA 1.712 58.138 56.400 0.043 0.000 0.801 22 E CB -0.668 29.052 29.700 0.033 0.000 0.746 22 E HN 0.525 nan 8.360 nan 0.000 0.450 23 Q N -0.730 119.086 119.800 0.027 0.000 1.975 23 Q HA -0.164 4.176 4.340 0.000 0.000 0.205 23 Q C 2.485 178.501 176.000 0.027 0.000 0.990 23 Q CA 2.118 57.934 55.803 0.023 0.000 0.845 23 Q CB -0.644 28.101 28.738 0.012 0.000 0.913 23 Q HN 0.642 nan 8.270 nan 0.000 0.420 24 c N 1.053 119.662 118.600 0.016 0.000 2.385 24 c HA -0.214 4.356 4.570 0.000 0.000 0.275 24 c C 2.912 177.027 174.090 0.042 0.000 1.207 24 c CA 1.826 58.161 56.329 0.010 0.000 1.760 24 c CB -1.461 41.035 42.510 -0.023 0.000 2.051 24 c HN 0.826 nan 8.230 nan 0.000 0.467 25 E N -0.905 119.338 120.200 0.072 0.000 2.501 25 E HA -0.099 4.251 4.350 0.000 0.000 0.203 25 E C 1.733 178.415 176.600 0.137 0.000 1.072 25 E CA 1.716 58.212 56.400 0.160 0.000 0.885 25 E CB -0.902 28.921 29.700 0.205 0.000 0.813 25 E HN 0.897 nan 8.360 nan 0.000 0.556 26 Q N -1.540 118.310 119.800 0.084 0.000 2.352 26 Q HA 0.650 4.990 4.340 0.000 0.000 0.212 26 Q C 1.640 177.675 176.000 0.057 0.000 0.888 26 Q CA 0.573 56.414 55.803 0.064 0.000 0.934 26 Q CB -0.790 27.975 28.738 0.045 0.000 1.093 26 Q HN 1.285 nan 8.270 nan 0.000 0.523 27 L N 0.390 121.647 121.223 0.057 0.000 2.482 27 L HA 0.666 5.006 4.340 0.000 0.000 0.273 27 L C 1.815 178.721 176.870 0.060 0.000 1.228 27 L CA 0.790 55.660 54.840 0.049 0.000 0.827 27 L CB -1.253 40.832 42.059 0.043 0.000 1.099 27 L HN 0.696 nan 8.230 nan 0.000 0.494 28 E N 0.851 121.081 120.200 0.049 0.000 2.026 28 E HA -0.288 4.062 4.350 0.000 0.000 0.206 28 E C 2.038 178.676 176.600 0.064 0.000 1.028 28 E CA 2.167 58.596 56.400 0.049 0.000 0.845 28 E CB -0.998 28.724 29.700 0.037 0.000 0.772 28 E HN 0.856 nan 8.360 nan 0.000 0.462 29 K N -0.362 120.076 120.400 0.064 0.000 2.077 29 K HA -0.196 4.124 4.320 0.000 0.000 0.213 29 K C 2.547 179.217 176.600 0.117 0.000 1.051 29 K CA 1.738 58.070 56.287 0.075 0.000 0.929 29 K CB -0.882 31.657 32.500 0.066 0.000 0.715 29 K HN 0.581 nan 8.250 nan 0.000 0.451 30 C N 0.282 119.662 119.300 0.134 0.000 2.491 30 C HA -0.110 4.350 4.460 0.000 0.000 0.283 30 C C 2.723 177.868 174.990 0.258 0.000 1.238 30 C CA 0.513 59.678 59.018 0.245 0.000 1.735 30 C CB -0.880 26.986 27.740 0.211 0.000 2.080 30 C HN 0.277 nan 8.230 nan 0.000 0.463 31 V N 1.824 121.834 119.914 0.160 0.000 2.317 31 V HA -0.261 3.859 4.120 0.000 0.000 0.251 31 V C 2.871 179.007 176.094 0.069 0.000 1.065 31 V CA 2.908 65.266 62.300 0.095 0.000 1.049 31 V CB -1.394 30.466 31.823 0.063 0.000 0.651 31 V HN 0.759 nan 8.190 nan 0.000 0.450 32 K N -0.298 120.146 120.400 0.074 0.000 2.148 32 K HA 0.092 4.412 4.320 0.000 0.000 0.204 32 K C 2.132 178.769 176.600 0.062 0.000 1.050 32 K CA 1.714 58.033 56.287 0.054 0.000 0.942 32 K CB -0.888 31.641 32.500 0.048 0.000 0.724 32 K HN 0.644 nan 8.250 nan 0.000 0.446 33 A N 0.763 123.653 122.820 0.116 0.000 1.984 33 A HA 0.112 4.432 4.320 0.000 0.000 0.214 33 A C 2.265 179.904 177.584 0.091 0.000 1.173 33 A CA 1.421 53.545 52.037 0.146 0.000 0.673 33 A CB -0.166 18.983 19.000 0.249 0.000 0.830 33 A HN 0.504 nan 8.150 nan 0.000 0.453 34 R N 0.484 121.003 120.500 0.032 0.000 2.096 34 R HA -0.095 4.245 4.340 0.000 0.000 0.235 34 R C 1.991 178.183 176.300 -0.180 0.000 1.127 34 R CA 2.494 58.415 56.100 -0.299 0.000 0.968 34 R CB -0.958 29.155 30.300 -0.311 0.000 0.861 34 R HN 0.459 nan 8.270 nan 0.000 0.440 35 E N 0.180 120.334 120.200 -0.077 0.000 2.007 35 E HA -0.166 4.184 4.350 0.000 0.000 0.194 35 E C 2.335 178.907 176.600 -0.048 0.000 0.999 35 E CA 2.133 58.500 56.400 -0.056 0.000 0.811 35 E CB -1.316 28.369 29.700 -0.024 0.000 0.762 35 E HN 0.644 nan 8.360 nan 0.000 0.450 36 R N 0.451 120.937 120.500 -0.023 0.000 2.276 36 R HA 0.044 4.384 4.340 0.000 0.000 0.243 36 R C 2.366 178.649 176.300 -0.029 0.000 1.161 36 R CA 1.696 57.787 56.100 -0.015 0.000 1.007 36 R CB -1.212 29.092 30.300 0.006 0.000 0.867 36 R HN 0.504 nan 8.270 nan 0.000 0.472 37 L N -0.299 120.891 121.223 -0.055 0.000 2.121 37 L HA 0.056 4.396 4.340 0.000 0.000 0.200 37 L C 2.684 179.500 176.870 -0.091 0.000 1.077 37 L CA 2.484 57.277 54.840 -0.078 0.000 0.766 37 L CB -1.247 40.734 42.059 -0.130 0.000 0.931 37 L HN 0.487 nan 8.230 nan 0.000 0.452 38 E N 0.606 120.739 120.200 -0.113 0.000 2.171 38 E HA -0.265 4.085 4.350 0.000 0.000 0.197 38 E C 2.039 178.600 176.600 -0.064 0.000 0.997 38 E CA 1.915 58.258 56.400 -0.096 0.000 0.810 38 E CB -0.944 28.697 29.700 -0.098 0.000 0.738 38 E HN 0.493 nan 8.360 nan 0.000 0.467 39 L N 0.008 121.199 121.223 -0.053 0.000 1.976 39 L HA -0.093 4.247 4.340 0.000 0.000 0.209 39 L C 2.877 179.726 176.870 -0.036 0.000 1.071 39 L CA 1.971 56.788 54.840 -0.038 0.000 0.746 39 L CB -1.127 40.913 42.059 -0.030 0.000 0.890 39 L HN 0.655 nan 8.230 nan 0.000 0.432 40 c N -0.317 118.260 118.600 -0.038 0.000 2.413 40 c HA -0.209 4.361 4.570 0.000 0.000 0.277 40 c C 2.604 176.669 174.090 -0.040 0.000 1.265 40 c CA 1.249 57.557 56.329 -0.036 0.000 1.752 40 c CB -0.903 41.584 42.510 -0.038 0.000 1.998 40 c HN 0.643 nan 8.230 nan 0.000 0.489 41 D N 0.081 120.451 120.400 -0.049 0.000 2.084 41 D HA -0.060 4.580 4.640 0.000 0.000 0.194 41 D C 2.503 178.779 176.300 -0.040 0.000 0.990 41 D CA 2.199 56.169 54.000 -0.050 0.000 0.826 41 D CB -0.128 40.636 40.800 -0.061 0.000 0.971 41 D HN 0.685 nan 8.370 nan 0.000 0.453 42 E N -0.397 119.780 120.200 -0.038 0.000 2.347 42 E HA -0.012 4.338 4.350 0.000 0.000 0.196 42 E C 2.061 178.646 176.600 -0.026 0.000 1.008 42 E CA 1.451 57.832 56.400 -0.031 0.000 0.852 42 E CB -0.996 28.686 29.700 -0.031 0.000 0.783 42 E HN 0.423 nan 8.360 nan 0.000 0.505 43 R N 0.000 120.485 120.500 -0.026 0.000 2.140 43 R HA 0.327 4.667 4.340 0.000 0.000 0.213 43 R C 2.567 178.855 176.300 -0.020 0.000 1.059 43 R CA 1.108 57.195 56.100 -0.022 0.000 1.000 43 R CB -0.912 29.375 30.300 -0.021 0.000 0.910 43 R HN 0.411 nan 8.270 nan 0.000 0.455 44 V N 1.620 121.520 119.914 -0.024 0.000 2.788 44 V HA -0.132 3.988 4.120 0.000 0.000 0.251 44 V C 2.407 178.489 176.094 -0.020 0.000 1.068 44 V CA 1.987 64.274 62.300 -0.022 0.000 1.090 44 V CB 0.414 32.221 31.823 -0.027 0.000 0.710 44 V HN 0.745 nan 8.190 nan 0.000 0.467 45 S N 0.192 115.879 115.700 -0.021 0.000 2.558 45 S HA -0.056 4.414 4.470 0.000 0.000 0.217 45 S C 1.930 176.521 174.600 -0.016 0.000 0.975 45 S CA 0.702 58.891 58.200 -0.019 0.000 0.912 45 S CB -0.123 63.064 63.200 -0.021 0.000 0.776 45 S HN 0.664 nan 8.310 nan 0.000 0.526 46 S N 0.805 116.496 115.700 -0.016 0.000 2.470 46 S HA 0.215 4.685 4.470 0.000 0.000 0.225 46 S C 0.823 175.416 174.600 -0.011 0.000 1.006 46 S CA -0.240 57.952 58.200 -0.013 0.000 0.934 46 S CB -0.205 62.987 63.200 -0.014 0.000 0.778 46 S HN 0.464 nan 8.310 nan 0.000 0.517 47 R N 0.888 121.381 120.500 -0.011 0.000 2.674 47 R HA 0.642 4.982 4.340 0.000 0.000 0.266 47 R C 0.697 176.991 176.300 -0.009 0.000 1.016 47 R CA -0.047 56.048 56.100 -0.010 0.000 1.062 47 R CB 0.885 31.179 30.300 -0.009 0.000 1.142 47 R HN 0.029 nan 8.270 nan 0.000 0.517 48 S N 0.280 115.975 115.700 -0.008 0.000 2.475 48 S HA 0.061 4.531 4.470 0.000 0.000 0.224 48 S C 0.048 174.644 174.600 -0.006 0.000 1.042 48 S CA 0.282 58.478 58.200 -0.007 0.000 0.935 48 S CB 0.117 63.313 63.200 -0.006 0.000 0.801 48 S HN 0.597 nan 8.310 nan 0.000 0.509 49 Q N 1.797 121.593 119.800 -0.006 0.000 2.907 49 Q HA 0.333 4.673 4.340 0.000 0.000 0.262 49 Q C -1.511 174.485 176.000 -0.006 0.000 0.997 49 Q CA -0.128 55.672 55.803 -0.005 0.000 0.797 49 Q CB 0.501 29.236 28.738 -0.004 0.000 1.228 49 Q HN 0.108 nan 8.270 nan 0.000 0.466 50 T N 1.137 115.686 114.554 -0.007 0.000 2.893 50 T HA 0.262 4.612 4.350 0.000 0.000 0.291 50 T C 0.373 175.068 174.700 -0.007 0.000 1.028 50 T CA -0.595 61.500 62.100 -0.008 0.000 0.995 50 T CB 1.732 70.594 68.868 -0.010 0.000 1.051 50 T HN 0.327 nan 8.240 nan 0.000 0.470 51 E N 0.873 121.069 120.200 -0.006 0.000 2.400 51 E HA 0.026 4.376 4.350 0.000 0.000 0.195 51 E C 0.704 177.300 176.600 -0.008 0.000 1.012 51 E CA 0.138 56.535 56.400 -0.006 0.000 0.875 51 E CB 0.353 30.051 29.700 -0.003 0.000 0.859 51 E HN 0.706 nan 8.360 nan 0.000 0.498 52 E N 1.708 121.902 120.200 -0.010 0.000 2.413 52 E HA -0.036 4.314 4.350 0.000 0.000 0.263 52 E C -0.576 176.012 176.600 -0.020 0.000 1.015 52 E CA 0.227 56.619 56.400 -0.014 0.000 0.916 52 E CB 0.534 30.225 29.700 -0.015 0.000 0.947 52 E HN -0.171 nan 8.360 nan 0.000 0.440 53 D N 2.847 123.231 120.400 -0.026 0.000 2.419 53 D HA 0.236 4.876 4.640 0.000 0.000 0.234 53 D C -0.609 175.659 176.300 -0.055 0.000 1.014 53 D CA -0.560 53.416 54.000 -0.040 0.000 0.919 53 D CB 1.736 42.511 40.800 -0.041 0.000 1.366 53 D HN 0.435 nan 8.370 nan 0.000 0.490 54 c N 0.949 119.503 118.600 -0.076 0.000 2.668 54 c HA 0.064 4.634 4.570 0.000 0.000 0.301 54 c C 2.196 176.191 174.090 -0.158 0.000 1.351 54 c CA -0.169 56.105 56.329 -0.091 0.000 1.757 54 c CB -1.580 40.884 42.510 -0.077 0.000 2.179 54 c HN 0.713 nan 8.230 nan 0.000 0.586 55 T N 0.106 114.536 114.554 -0.206 0.000 2.580 55 T HA -0.299 4.051 4.350 0.000 0.000 0.265 55 T C 1.600 176.000 174.700 -0.500 0.000 1.063 55 T CA 1.975 63.811 62.100 -0.439 0.000 1.170 55 T CB -0.371 68.300 68.868 -0.329 0.000 0.863 55 T HN 0.698 nan 8.240 nan 0.000 0.418 56 E N 1.563 121.653 120.200 -0.183 0.000 2.045 56 E HA -0.343 4.007 4.350 0.000 0.000 0.212 56 E C 2.195 178.794 176.600 -0.001 0.000 1.039 56 E CA 2.141 58.542 56.400 0.002 0.000 0.860 56 E CB -0.312 29.409 29.700 0.035 0.000 0.776 56 E HN 0.623 nan 8.360 nan 0.000 0.467 57 E N 0.357 120.542 120.200 -0.024 0.000 2.147 57 E HA -0.230 4.120 4.350 0.000 0.000 0.199 57 E C 1.919 178.535 176.600 0.028 0.000 1.005 57 E CA 1.397 57.800 56.400 0.005 0.000 0.810 57 E CB -0.374 29.314 29.700 -0.021 0.000 0.736 57 E HN 0.339 nan 8.360 nan 0.000 0.460 58 L N -0.257 120.928 121.223 -0.063 0.000 2.027 58 L HA -0.106 4.234 4.340 0.000 0.000 0.206 58 L C 1.768 178.723 176.870 0.141 0.000 1.074 58 L CA 1.682 56.512 54.840 -0.017 0.000 0.745 58 L CB -0.593 41.355 42.059 -0.184 0.000 0.898 58 L HN 0.004 nan 8.230 nan 0.000 0.433 59 F N 0.826 120.843 119.950 0.113 0.000 2.046 59 F HA -0.226 4.301 4.527 0.000 0.000 0.297 59 F C 2.506 178.380 175.800 0.124 0.000 1.123 59 F CA 1.539 59.602 58.000 0.105 0.000 1.199 59 F CB -1.489 37.556 39.000 0.075 0.000 0.972 59 F HN 0.209 nan 8.300 nan 0.000 0.474 60 D N -0.370 120.212 120.400 0.303 0.000 2.191 60 D HA -0.278 4.362 4.640 0.000 0.000 0.195 60 D C 2.156 178.590 176.300 0.223 0.000 1.003 60 D CA 1.684 55.799 54.000 0.192 0.000 0.867 60 D CB -0.758 40.118 40.800 0.127 0.000 0.926 60 D HN 0.296 nan 8.370 nan 0.000 0.450 61 F N 1.335 121.351 119.950 0.110 0.000 2.146 61 F HA -0.063 4.464 4.527 0.000 0.000 0.298 61 F C 2.212 178.080 175.800 0.114 0.000 1.096 61 F CA 0.900 58.953 58.000 0.088 0.000 1.275 61 F CB -0.398 38.635 39.000 0.055 0.000 1.008 61 F HN -0.139 nan 8.300 nan 0.000 0.480 62 L N -0.594 120.608 121.223 -0.034 0.000 2.109 62 L HA -0.204 4.136 4.340 0.000 0.000 0.207 62 L C 2.629 179.465 176.870 -0.058 0.000 1.086 62 L CA 1.407 56.171 54.840 -0.126 0.000 0.760 62 L CB -1.164 40.963 42.059 0.112 0.000 0.910 62 L HN 0.242 nan 8.230 nan 0.000 0.437 63 H N 0.524 119.580 119.070 -0.024 0.000 2.489 63 H HA -0.066 4.490 4.556 0.000 0.000 0.293 63 H C 1.820 177.119 175.328 -0.050 0.000 1.066 63 H CA 1.399 57.428 56.048 -0.033 0.000 1.305 63 H CB 0.488 30.241 29.762 -0.015 0.000 1.386 63 H HN 0.330 nan 8.280 nan 0.000 0.551 64 A N 0.722 123.599 122.820 0.095 0.000 1.920 64 A HA 0.047 4.367 4.320 0.000 0.000 0.209 64 A C 2.585 180.131 177.584 -0.064 0.000 1.229 64 A CA 0.528 52.599 52.037 0.057 0.000 0.671 64 A CB -0.264 18.768 19.000 0.053 0.000 0.886 64 A HN 0.340 nan 8.150 nan 0.000 0.461 65 R N 0.472 120.800 120.500 -0.287 0.000 2.127 65 R HA -0.238 4.102 4.340 0.000 0.000 0.228 65 R C 1.634 177.829 176.300 -0.175 0.000 1.125 65 R CA 2.539 58.442 56.100 -0.328 0.000 0.904 65 R CB -0.714 29.194 30.300 -0.653 0.000 0.831 65 R HN 0.476 nan 8.270 nan 0.000 0.431 66 D N -0.880 119.411 120.400 -0.181 0.000 2.133 66 D HA -0.247 4.393 4.640 0.000 0.000 0.192 66 D C 1.853 178.085 176.300 -0.114 0.000 1.001 66 D CA 1.948 55.866 54.000 -0.136 0.000 0.844 66 D CB -0.457 40.264 40.800 -0.133 0.000 0.944 66 D HN 0.476 nan 8.370 nan 0.000 0.447 67 H N -0.151 118.811 119.070 -0.180 0.000 2.394 67 H HA -0.190 4.366 4.556 0.000 0.000 0.297 67 H C 1.941 177.198 175.328 -0.118 0.000 1.113 67 H CA 1.964 57.916 56.048 -0.159 0.000 1.277 67 H CB -0.289 29.400 29.762 -0.122 0.000 1.370 67 H HN 0.492 nan 8.280 nan 0.000 0.506 68 c N -2.125 116.378 118.600 -0.162 0.000 2.533 68 c HA 0.238 4.808 4.570 0.000 0.000 0.272 68 c C 2.649 176.636 174.090 -0.172 0.000 1.371 68 c CA 0.092 56.301 56.329 -0.199 0.000 1.758 68 c CB -0.789 41.671 42.510 -0.083 0.000 1.972 68 c HN 0.349 nan 8.230 nan 0.000 0.522 69 V N 2.532 122.359 119.914 -0.145 0.000 2.392 69 V HA -0.192 3.928 4.120 0.000 0.000 0.249 69 V C 3.153 179.144 176.094 -0.171 0.000 1.059 69 V CA 2.440 64.666 62.300 -0.124 0.000 1.051 69 V CB -1.382 30.376 31.823 -0.108 0.000 0.658 69 V HN 0.702 nan 8.190 nan 0.000 0.455 70 A N -0.541 122.136 122.820 -0.238 0.000 1.873 70 A HA -0.232 4.088 4.320 0.000 0.000 0.215 70 A C 2.248 179.655 177.584 -0.295 0.000 1.186 70 A CA 2.086 53.931 52.037 -0.319 0.000 0.616 70 A CB -1.239 17.566 19.000 -0.327 0.000 0.823 70 A HN 0.775 nan 8.150 nan 0.000 0.442 71 H N -0.793 118.111 119.070 -0.278 0.000 2.539 71 H HA -0.008 4.548 4.556 0.000 0.000 0.292 71 H C 1.951 177.201 175.328 -0.131 0.000 1.069 71 H CA 2.005 57.927 56.048 -0.211 0.000 1.244 71 H CB -0.365 29.268 29.762 -0.215 0.000 1.365 71 H HN 0.663 nan 8.280 nan 0.000 0.575 72 K N -1.676 118.653 120.400 -0.118 0.000 2.556 72 K HA 0.290 4.610 4.320 0.000 0.000 0.201 72 K C 2.046 178.639 176.600 -0.012 0.000 1.423 72 K CA 0.378 56.633 56.287 -0.053 0.000 1.010 72 K CB 0.259 32.735 32.500 -0.040 0.000 1.409 72 K HN 0.274 nan 8.250 nan 0.000 0.538 73 L N 1.122 122.324 121.223 -0.035 0.000 1.997 73 L HA -0.269 4.071 4.340 0.000 0.000 0.227 73 L C 1.782 178.781 176.870 0.214 0.000 1.087 73 L CA 1.926 56.798 54.840 0.052 0.000 0.797 73 L CB -0.289 41.779 42.059 0.014 0.000 0.902 73 L HN 0.134 nan 8.230 nan 0.000 0.441 74 F N 0.648 120.578 119.950 -0.032 0.000 2.449 74 F HA -0.188 4.339 4.527 0.000 0.000 0.299 74 F C 2.378 178.165 175.800 -0.022 0.000 1.092 74 F CA 0.654 58.638 58.000 -0.026 0.000 1.446 74 F CB -1.355 37.628 39.000 -0.028 0.000 1.084 74 F HN 0.356 nan 8.300 nan 0.000 0.567 75 N N -0.503 118.290 118.700 0.155 0.000 2.244 75 N HA -0.117 4.623 4.740 0.000 0.000 0.183 75 N C 1.823 177.364 175.510 0.050 0.000 1.016 75 N CA 1.232 54.328 53.050 0.077 0.000 0.866 75 N CB -0.220 38.293 38.487 0.044 0.000 0.980 75 N HN 0.172 nan 8.380 nan 0.000 0.430 76 S N 0.304 116.038 115.700 0.056 0.000 2.486 76 S HA 0.216 4.686 4.470 0.000 0.000 0.220 76 S C 0.932 175.540 174.600 0.013 0.000 1.011 76 S CA -0.193 58.026 58.200 0.031 0.000 0.921 76 S CB 0.484 63.703 63.200 0.032 0.000 0.785 76 S HN 0.153 nan 8.310 nan 0.000 0.517 77 L N 2.114 123.343 121.223 0.009 0.000 2.417 77 L HA 0.307 4.647 4.340 0.000 0.000 0.268 77 L C 0.543 177.365 176.870 -0.081 0.000 1.158 77 L CA -0.258 54.551 54.840 -0.052 0.000 0.819 77 L CB 0.495 42.479 42.059 -0.126 0.000 1.112 77 L HN 0.076 nan 8.230 nan 0.000 0.458 78 K N 0.000 120.352 120.400 -0.080 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.243 56.287 -0.073 0.000 0.838 78 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543