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 1pp9_1_U DATA FIRST_RESID 13 DATA SEQUENCE LVDPLTTVRE QcEQLEKCVK ARERLELcDE RVSSRSQTEE DcTEELLDFL 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 0.000 176.870 176.870 0.001 0.000 1.165 13 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 13 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 14 V N 3.382 123.297 119.914 0.001 0.000 2.459 14 V HA 0.489 4.609 4.120 -0.000 0.000 0.295 14 V C -0.453 175.643 176.094 0.003 0.000 1.029 14 V CA -0.547 61.755 62.300 0.004 0.000 0.874 14 V CB 1.811 33.638 31.823 0.005 0.000 0.985 14 V HN 0.747 nan 8.190 nan 0.000 0.438 15 D N 5.834 126.237 120.400 0.005 0.000 2.317 15 D HA 0.269 4.909 4.640 -0.000 0.000 0.252 15 D C -1.687 174.619 176.300 0.009 0.000 1.174 15 D CA -1.996 52.007 54.000 0.005 0.000 0.866 15 D CB 2.180 42.984 40.800 0.007 0.000 1.127 15 D HN 0.202 nan 8.370 nan 0.000 0.467 16 P HA -0.131 nan 4.420 nan 0.000 0.221 16 P C 1.451 178.764 177.300 0.022 0.000 1.145 16 P CA 0.319 63.428 63.100 0.015 0.000 0.795 16 P CB 0.221 31.930 31.700 0.015 0.000 0.775 17 L N -0.683 120.554 121.223 0.022 0.000 2.083 17 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 17 L C 1.896 178.780 176.870 0.023 0.000 1.083 17 L CA 2.173 57.029 54.840 0.026 0.000 0.752 17 L CB -1.576 40.498 42.059 0.026 0.000 0.899 17 L HN -0.046 nan 8.230 nan 0.000 0.433 18 T N -1.168 113.399 114.554 0.022 0.000 2.701 18 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 18 T C 1.703 176.418 174.700 0.024 0.000 1.040 18 T CA 1.949 64.063 62.100 0.023 0.000 1.147 18 T CB -0.594 68.286 68.868 0.020 0.000 0.865 18 T HN 0.444 nan 8.240 nan 0.000 0.426 19 T N 2.304 116.870 114.554 0.021 0.000 2.622 19 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 19 T C 2.221 176.934 174.700 0.021 0.000 1.047 19 T CA 1.346 63.458 62.100 0.020 0.000 1.159 19 T CB -0.823 68.056 68.868 0.018 0.000 0.863 19 T HN 0.141 nan 8.240 nan 0.000 0.422 20 V N 1.411 121.338 119.914 0.021 0.000 2.332 20 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 20 V C 2.670 178.772 176.094 0.013 0.000 1.055 20 V CA 1.731 64.042 62.300 0.018 0.000 1.038 20 V CB -0.677 31.159 31.823 0.021 0.000 0.651 20 V HN 0.356 nan 8.190 nan 0.000 0.450 21 R N -0.297 120.213 120.500 0.017 0.000 2.081 21 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 21 R C 2.393 178.715 176.300 0.036 0.000 1.131 21 R CA 1.812 57.923 56.100 0.019 0.000 0.960 21 R CB -0.281 30.038 30.300 0.032 0.000 0.856 21 R HN 0.638 nan 8.270 nan 0.000 0.436 22 E N 0.334 120.557 120.200 0.038 0.000 2.058 22 E HA -0.256 4.094 4.350 -0.000 0.000 0.194 22 E C 2.156 178.779 176.600 0.039 0.000 0.997 22 E CA 1.408 57.834 56.400 0.044 0.000 0.801 22 E CB -0.028 29.693 29.700 0.034 0.000 0.746 22 E HN 0.428 nan 8.360 nan 0.000 0.450 23 Q N 0.030 119.848 119.800 0.028 0.000 2.050 23 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 23 Q C 2.477 178.491 176.000 0.024 0.000 0.980 23 Q CA 1.491 57.309 55.803 0.025 0.000 0.840 23 Q CB -0.308 28.442 28.738 0.021 0.000 0.898 23 Q HN 0.343 nan 8.270 nan 0.000 0.424 24 c N 1.033 119.641 118.600 0.015 0.000 2.422 24 c HA -0.101 4.469 4.570 -0.000 0.000 0.279 24 c C 2.153 176.249 174.090 0.011 0.000 1.305 24 c CA 0.604 56.934 56.329 0.000 0.000 1.757 24 c CB -0.744 41.746 42.510 -0.033 0.000 1.962 24 c HN 0.508 nan 8.230 nan 0.000 0.499 25 E N 0.216 120.442 120.200 0.043 0.000 2.472 25 E HA -0.140 4.210 4.350 -0.000 0.000 0.200 25 E C 2.026 178.684 176.600 0.097 0.000 1.046 25 E CA 0.526 56.990 56.400 0.106 0.000 0.871 25 E CB 0.023 29.826 29.700 0.172 0.000 0.806 25 E HN 0.647 nan 8.360 nan 0.000 0.533 26 Q N -0.281 119.555 119.800 0.060 0.000 2.432 26 Q HA 0.041 4.381 4.340 -0.000 0.000 0.205 26 Q C 0.583 176.610 176.000 0.045 0.000 0.945 26 Q CA 0.347 56.180 55.803 0.050 0.000 0.924 26 Q CB 0.121 28.881 28.738 0.037 0.000 1.016 26 Q HN 0.333 nan 8.270 nan 0.000 0.503 27 L N 1.555 122.802 121.223 0.041 0.000 2.456 27 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 27 L C 1.937 178.832 176.870 0.042 0.000 1.189 27 L CA -0.044 54.817 54.840 0.035 0.000 0.846 27 L CB 0.362 42.436 42.059 0.024 0.000 1.111 27 L HN 0.149 nan 8.230 nan 0.000 0.475 28 E N 2.364 122.584 120.200 0.035 0.000 2.065 28 E HA -0.308 4.042 4.350 -0.000 0.000 0.201 28 E C 1.935 178.561 176.600 0.043 0.000 1.016 28 E CA 2.133 58.554 56.400 0.035 0.000 0.818 28 E CB 0.104 29.819 29.700 0.026 0.000 0.749 28 E HN 0.572 nan 8.360 nan 0.000 0.453 29 K N -0.198 120.223 120.400 0.035 0.000 2.113 29 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 29 K C 2.114 178.754 176.600 0.067 0.000 1.047 29 K CA 1.708 58.017 56.287 0.037 0.000 0.928 29 K CB -0.155 32.354 32.500 0.015 0.000 0.716 29 K HN 0.254 nan 8.250 nan 0.000 0.446 30 C N -0.213 119.130 119.300 0.072 0.000 2.466 30 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 30 C C 2.608 177.749 174.990 0.252 0.000 1.288 30 C CA 0.659 59.766 59.018 0.148 0.000 1.722 30 C CB -0.658 27.134 27.740 0.086 0.000 2.017 30 C HN 0.562 nan 8.230 nan 0.000 0.488 31 V N 0.747 120.751 119.914 0.149 0.000 2.343 31 V HA -0.171 3.949 4.120 -0.000 0.000 0.247 31 V C 2.340 178.487 176.094 0.087 0.000 1.051 31 V CA 1.883 64.249 62.300 0.110 0.000 1.036 31 V CB -0.806 31.056 31.823 0.066 0.000 0.654 31 V HN 0.376 nan 8.190 nan 0.000 0.451 32 K N 1.587 122.034 120.400 0.079 0.000 2.032 32 K HA -0.072 4.248 4.320 -0.000 0.000 0.209 32 K C 2.507 179.151 176.600 0.074 0.000 1.048 32 K CA 1.971 58.294 56.287 0.060 0.000 0.927 32 K CB -1.199 31.330 32.500 0.049 0.000 0.712 32 K HN 0.638 nan 8.250 nan 0.000 0.441 33 A N 1.684 124.581 122.820 0.129 0.000 1.902 33 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 33 A C 2.292 179.946 177.584 0.118 0.000 1.181 33 A CA 1.681 53.819 52.037 0.168 0.000 0.623 33 A CB -0.491 18.680 19.000 0.285 0.000 0.818 33 A HN 0.315 nan 8.150 nan 0.000 0.443 34 R N -0.100 120.453 120.500 0.089 0.000 2.096 34 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 34 R C 1.917 178.157 176.300 -0.101 0.000 1.127 34 R CA 1.704 57.700 56.100 -0.174 0.000 0.968 34 R CB -0.245 29.931 30.300 -0.207 0.000 0.861 34 R HN 0.704 nan 8.270 nan 0.000 0.440 35 E N -0.117 120.066 120.200 -0.029 0.000 2.072 35 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 35 E C 2.180 178.768 176.600 -0.020 0.000 0.985 35 E CA 1.028 57.414 56.400 -0.023 0.000 0.801 35 E CB -0.003 29.696 29.700 -0.002 0.000 0.750 35 E HN 0.344 nan 8.360 nan 0.000 0.452 36 R N 0.371 120.868 120.500 -0.004 0.000 2.115 36 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 36 R C 2.429 178.721 176.300 -0.014 0.000 1.111 36 R CA 0.655 56.754 56.100 -0.001 0.000 0.976 36 R CB -0.295 30.014 30.300 0.016 0.000 0.870 36 R HN 0.126 nan 8.270 nan 0.000 0.445 37 L N 1.658 122.861 121.223 -0.033 0.000 2.027 37 L HA -0.129 4.211 4.340 -0.000 0.000 0.206 37 L C 1.647 178.479 176.870 -0.062 0.000 1.074 37 L CA 1.842 56.648 54.840 -0.056 0.000 0.745 37 L CB -0.341 41.646 42.059 -0.120 0.000 0.898 37 L HN 0.071 nan 8.230 nan 0.000 0.433 38 E N -0.822 119.334 120.200 -0.073 0.000 2.150 38 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 38 E C 2.129 178.707 176.600 -0.037 0.000 0.985 38 E CA 0.975 57.339 56.400 -0.060 0.000 0.814 38 E CB -0.162 29.500 29.700 -0.063 0.000 0.752 38 E HN 0.324 nan 8.360 nan 0.000 0.466 39 L N 0.496 121.702 121.223 -0.029 0.000 2.093 39 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 39 L C 2.418 179.278 176.870 -0.017 0.000 1.085 39 L CA 1.259 56.087 54.840 -0.019 0.000 0.755 39 L CB -0.556 41.495 42.059 -0.013 0.000 0.904 39 L HN 0.323 nan 8.230 nan 0.000 0.435 40 c N -0.707 117.882 118.600 -0.018 0.000 2.457 40 c HA -0.104 4.466 4.570 -0.000 0.000 0.278 40 c C 2.501 176.581 174.090 -0.016 0.000 1.309 40 c CA 0.431 56.752 56.329 -0.014 0.000 1.735 40 c CB -0.779 41.724 42.510 -0.011 0.000 1.992 40 c HN 0.524 nan 8.230 nan 0.000 0.493 41 D N 0.459 120.844 120.400 -0.024 0.000 2.123 41 D HA -0.143 4.497 4.640 -0.000 0.000 0.196 41 D C 2.161 178.450 176.300 -0.019 0.000 0.992 41 D CA 1.406 55.392 54.000 -0.024 0.000 0.833 41 D CB -0.464 40.315 40.800 -0.034 0.000 0.954 41 D HN 0.688 nan 8.370 nan 0.000 0.455 42 E N 0.318 120.506 120.200 -0.019 0.000 2.028 42 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 42 E C 2.201 178.794 176.600 -0.012 0.000 0.988 42 E CA 0.496 56.887 56.400 -0.015 0.000 0.799 42 E CB 0.154 29.845 29.700 -0.015 0.000 0.755 42 E HN 0.069 nan 8.360 nan 0.000 0.447 43 R N 0.285 120.779 120.500 -0.011 0.000 2.080 43 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 43 R C 2.205 178.501 176.300 -0.007 0.000 1.137 43 R CA 1.687 57.782 56.100 -0.008 0.000 0.943 43 R CB -0.224 30.072 30.300 -0.007 0.000 0.846 43 R HN 0.066 nan 8.270 nan 0.000 0.431 44 V N 0.116 120.025 119.914 -0.008 0.000 2.379 44 V HA -0.179 3.941 4.120 -0.000 0.000 0.245 44 V C 2.360 178.450 176.094 -0.007 0.000 1.044 44 V CA 1.945 64.241 62.300 -0.007 0.000 1.036 44 V CB -0.402 31.418 31.823 -0.006 0.000 0.664 44 V HN 0.446 nan 8.190 nan 0.000 0.453 45 S N 0.565 116.260 115.700 -0.008 0.000 2.400 45 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 45 S C 2.157 176.753 174.600 -0.007 0.000 1.025 45 S CA 1.920 60.115 58.200 -0.008 0.000 0.993 45 S CB -0.375 62.818 63.200 -0.011 0.000 0.808 45 S HN 0.767 nan 8.310 nan 0.000 0.478 46 S N 0.265 115.961 115.700 -0.007 0.000 2.607 46 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 46 S C 0.573 175.170 174.600 -0.005 0.000 0.969 46 S CA -0.395 57.801 58.200 -0.006 0.000 0.927 46 S CB -0.133 63.063 63.200 -0.006 0.000 0.772 46 S HN 0.434 nan 8.310 nan 0.000 0.533 47 R N 0.894 121.391 120.500 -0.004 0.000 2.460 47 R HA 0.509 4.849 4.340 -0.000 0.000 0.303 47 R C 0.837 177.135 176.300 -0.003 0.000 0.968 47 R CA -0.207 55.891 56.100 -0.004 0.000 0.889 47 R CB 1.418 31.716 30.300 -0.003 0.000 1.123 47 R HN 0.127 nan 8.270 nan 0.000 0.455 48 S N 1.733 117.432 115.700 -0.003 0.000 2.462 48 S HA -0.196 4.274 4.470 -0.000 0.000 0.219 48 S C 0.294 174.893 174.600 -0.002 0.000 1.048 48 S CA 1.233 59.431 58.200 -0.002 0.000 1.119 48 S CB -0.013 63.186 63.200 -0.002 0.000 1.100 48 S HN 0.564 nan 8.310 nan 0.000 0.411 49 Q N 0.865 120.664 119.800 -0.002 0.000 2.506 49 Q HA 0.474 4.814 4.340 -0.000 0.000 0.242 49 Q C -0.771 175.228 176.000 -0.002 0.000 1.060 49 Q CA -0.150 55.652 55.803 -0.001 0.000 0.826 49 Q CB 1.595 30.332 28.738 -0.001 0.000 1.169 49 Q HN 0.260 nan 8.270 nan 0.000 0.521 50 T N 0.093 114.646 114.554 -0.002 0.000 2.908 50 T HA 0.214 4.564 4.350 -0.000 0.000 0.290 50 T C 0.589 175.288 174.700 -0.001 0.000 1.034 50 T CA -0.516 61.583 62.100 -0.002 0.000 1.010 50 T CB 1.202 70.069 68.868 -0.002 0.000 1.068 50 T HN 0.664 nan 8.240 nan 0.000 0.481 51 E N 1.724 121.923 120.200 -0.001 0.000 2.472 51 E HA 0.170 4.520 4.350 -0.000 0.000 0.196 51 E C 0.521 177.121 176.600 -0.000 0.000 1.033 51 E CA -0.274 56.126 56.400 -0.000 0.000 0.886 51 E CB 0.488 30.187 29.700 -0.000 0.000 0.944 51 E HN 0.707 nan 8.360 nan 0.000 0.492 52 E N 2.034 122.233 120.200 -0.001 0.000 2.390 52 E HA 0.074 4.424 4.350 -0.000 0.000 0.261 52 E C -0.781 175.818 176.600 -0.000 0.000 1.076 52 E CA 0.040 56.440 56.400 -0.001 0.000 0.905 52 E CB 0.636 30.335 29.700 -0.001 0.000 0.984 52 E HN 0.192 nan 8.360 nan 0.000 0.427 53 D N 0.594 120.995 120.400 0.001 0.000 2.610 53 D HA 0.230 4.870 4.640 -0.000 0.000 0.271 53 D C -0.973 175.329 176.300 0.002 0.000 1.174 53 D CA -0.727 53.274 54.000 0.001 0.000 0.949 53 D CB 0.810 41.611 40.800 0.003 0.000 1.430 53 D HN 0.344 nan 8.370 nan 0.000 0.467 54 c N 0.860 119.461 118.600 0.002 0.000 2.404 54 c HA 0.292 4.862 4.570 -0.000 0.000 0.325 54 c C 1.772 175.870 174.090 0.013 0.000 1.363 54 c CA -0.204 56.127 56.329 0.004 0.000 1.775 54 c CB -1.796 40.712 42.510 -0.004 0.000 2.254 54 c HN 0.685 nan 8.230 nan 0.000 0.568 55 T N 1.231 115.794 114.554 0.015 0.000 2.622 55 T HA -0.252 4.098 4.350 -0.000 0.000 0.266 55 T C 1.848 176.565 174.700 0.029 0.000 1.047 55 T CA 2.056 64.170 62.100 0.022 0.000 1.159 55 T CB -0.144 68.735 68.868 0.017 0.000 0.863 55 T HN 0.772 nan 8.240 nan 0.000 0.422 56 E N 0.773 120.985 120.200 0.020 0.000 2.070 56 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 56 E C 2.050 178.671 176.600 0.034 0.000 1.004 56 E CA 1.561 57.972 56.400 0.020 0.000 0.805 56 E CB -0.049 29.656 29.700 0.009 0.000 0.744 56 E HN 0.467 nan 8.360 nan 0.000 0.451 57 E N 0.377 120.597 120.200 0.033 0.000 2.110 57 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 57 E C 1.895 178.548 176.600 0.088 0.000 0.988 57 E CA 0.911 57.339 56.400 0.047 0.000 0.804 57 E CB -0.217 29.496 29.700 0.022 0.000 0.745 57 E HN 0.253 nan 8.360 nan 0.000 0.458 58 L N 0.285 121.556 121.223 0.079 0.000 2.027 58 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 58 L C 1.825 178.801 176.870 0.178 0.000 1.074 58 L CA 1.572 56.489 54.840 0.128 0.000 0.745 58 L CB -0.320 41.789 42.059 0.084 0.000 0.898 58 L HN 0.148 nan 8.230 nan 0.000 0.433 59 L N -0.727 120.563 121.223 0.112 0.000 2.083 59 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 59 L C 2.256 179.193 176.870 0.111 0.000 1.083 59 L CA 1.192 56.091 54.840 0.099 0.000 0.752 59 L CB -0.992 41.102 42.059 0.057 0.000 0.899 59 L HN 0.293 nan 8.230 nan 0.000 0.433 60 D N 0.055 120.516 120.400 0.102 0.000 2.104 60 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 60 D C 1.901 178.284 176.300 0.137 0.000 0.994 60 D CA 1.276 55.331 54.000 0.091 0.000 0.830 60 D CB -0.231 40.613 40.800 0.075 0.000 0.959 60 D HN 0.220 nan 8.370 nan 0.000 0.452 61 F N 1.441 121.416 119.950 0.041 0.000 2.102 61 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 61 F C 2.152 177.979 175.800 0.045 0.000 1.105 61 F CA 1.195 59.217 58.000 0.037 0.000 1.239 61 F CB -0.450 38.563 39.000 0.023 0.000 0.991 61 F HN -0.116 nan 8.300 nan 0.000 0.474 62 L N -0.457 120.710 121.223 -0.093 0.000 2.083 62 L HA -0.253 4.087 4.340 -0.000 0.000 0.209 62 L C 2.743 179.525 176.870 -0.148 0.000 1.083 62 L CA 1.615 56.346 54.840 -0.181 0.000 0.752 62 L CB -1.171 40.902 42.059 0.024 0.000 0.899 62 L HN 0.331 nan 8.230 nan 0.000 0.433 63 H N 0.442 119.442 119.070 -0.116 0.000 2.353 63 H HA -0.151 4.405 4.556 0.000 0.000 0.300 63 H C 2.090 177.348 175.328 -0.116 0.000 1.090 63 H CA 1.672 57.668 56.048 -0.088 0.000 1.327 63 H CB 0.404 30.133 29.762 -0.055 0.000 1.383 63 H HN 0.334 nan 8.280 nan 0.000 0.508 64 A N 1.308 124.079 122.820 -0.081 0.000 1.872 64 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 64 A C 2.612 180.069 177.584 -0.213 0.000 1.187 64 A CA 1.235 53.195 52.037 -0.129 0.000 0.614 64 A CB -0.550 18.400 19.000 -0.084 0.000 0.826 64 A HN 0.391 nan 8.150 nan 0.000 0.442 65 R N -0.429 119.849 120.500 -0.371 0.000 2.075 65 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 65 R C 1.133 177.291 176.300 -0.236 0.000 1.126 65 R CA 1.695 57.585 56.100 -0.351 0.000 0.963 65 R CB -0.295 29.660 30.300 -0.575 0.000 0.858 65 R HN 0.403 nan 8.270 nan 0.000 0.435 66 D N -0.813 119.445 120.400 -0.237 0.000 2.219 66 D HA -0.144 4.496 4.640 -0.000 0.000 0.205 66 D C 1.624 177.781 176.300 -0.238 0.000 0.970 66 D CA 1.077 54.958 54.000 -0.199 0.000 0.851 66 D CB -0.251 40.449 40.800 -0.167 0.000 0.943 66 D HN 0.448 nan 8.370 nan 0.000 0.488 67 H N -0.150 118.696 119.070 -0.373 0.000 2.353 67 H HA -0.105 4.451 4.556 -0.000 0.000 0.300 67 H C 2.180 177.202 175.328 -0.509 0.000 1.090 67 H CA 1.887 57.664 56.048 -0.452 0.000 1.327 67 H CB -0.283 29.230 29.762 -0.416 0.000 1.383 67 H HN 0.168 nan 8.280 nan 0.000 0.508 68 c N -0.554 117.913 118.600 -0.223 0.000 2.440 68 c HA -0.041 4.529 4.570 -0.000 0.000 0.278 68 c C 2.741 176.720 174.090 -0.184 0.000 1.295 68 c CA 0.882 57.105 56.329 -0.176 0.000 1.738 68 c CB -1.216 41.260 42.510 -0.056 0.000 1.987 68 c HN 0.507 nan 8.230 nan 0.000 0.492 69 V N 1.903 121.713 119.914 -0.173 0.000 2.343 69 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 69 V C 3.015 179.024 176.094 -0.142 0.000 1.051 69 V CA 2.223 64.454 62.300 -0.116 0.000 1.036 69 V CB -1.387 30.380 31.823 -0.092 0.000 0.654 69 V HN 0.682 nan 8.190 nan 0.000 0.451 70 A N -1.135 121.529 122.820 -0.261 0.000 2.024 70 A HA -0.267 4.053 4.320 -0.000 0.000 0.220 70 A C 1.943 179.392 177.584 -0.225 0.000 1.164 70 A CA 1.992 53.845 52.037 -0.306 0.000 0.643 70 A CB -0.845 17.915 19.000 -0.400 0.000 0.806 70 A HN 0.780 nan 8.150 nan 0.000 0.451 71 H N -1.548 117.386 119.070 -0.226 0.000 2.544 71 H HA 0.107 4.663 4.556 -0.000 0.000 0.269 71 H C 1.794 177.061 175.328 -0.102 0.000 0.970 71 H CA 0.942 56.880 56.048 -0.182 0.000 1.219 71 H CB 0.291 29.947 29.762 -0.176 0.000 1.421 71 H HN 0.465 nan 8.280 nan 0.000 0.555 72 K N -0.186 120.240 120.400 0.043 0.000 2.344 72 K HA 0.020 4.340 4.320 -0.000 0.000 0.200 72 K C 1.623 178.266 176.600 0.070 0.000 1.132 72 K CA -0.038 56.277 56.287 0.046 0.000 0.935 72 K CB 0.113 32.634 32.500 0.034 0.000 1.089 72 K HN -0.067 nan 8.250 nan 0.000 0.496 73 L N 1.454 122.724 121.223 0.078 0.000 1.997 73 L HA -0.232 4.108 4.340 -0.000 0.000 0.227 73 L C 1.908 178.942 176.870 0.273 0.000 1.087 73 L CA 1.972 56.906 54.840 0.157 0.000 0.797 73 L CB -0.629 41.541 42.059 0.185 0.000 0.902 73 L HN 0.068 nan 8.230 nan 0.000 0.441 74 F N 0.180 120.123 119.950 -0.011 0.000 2.307 74 F HA -0.185 4.342 4.527 0.000 0.000 0.301 74 F C 2.370 178.166 175.800 -0.007 0.000 1.076 74 F CA 0.904 58.899 58.000 -0.009 0.000 1.383 74 F CB -1.282 37.713 39.000 -0.009 0.000 1.055 74 F HN 0.325 nan 8.300 nan 0.000 0.526 75 N N -0.458 118.345 118.700 0.172 0.000 2.443 75 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 75 N C 1.348 176.890 175.510 0.052 0.000 1.037 75 N CA 1.072 54.175 53.050 0.089 0.000 0.896 75 N CB -0.160 38.364 38.487 0.062 0.000 0.959 75 N HN 0.152 nan 8.380 nan 0.000 0.442 76 S N -0.206 115.523 115.700 0.049 0.000 2.554 76 S HA 0.296 4.766 4.470 -0.000 0.000 0.226 76 S C 0.618 175.210 174.600 -0.013 0.000 0.980 76 S CA -0.280 57.931 58.200 0.018 0.000 0.939 76 S CB 0.861 64.073 63.200 0.021 0.000 0.832 76 S HN 0.108 nan 8.310 nan 0.000 0.486 77 L N 1.229 122.429 121.223 -0.040 0.000 2.332 77 L HA 0.541 4.881 4.340 -0.000 0.000 0.269 77 L C 0.217 177.025 176.870 -0.103 0.000 1.016 77 L CA -0.860 53.915 54.840 -0.108 0.000 0.809 77 L CB 1.175 43.087 42.059 -0.244 0.000 1.280 77 L HN -0.016 nan 8.230 nan 0.000 0.447 78 K N 0.000 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