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 3l70_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 56.403 56.400 0.004 0.000 0.976 12 E CB 0.000 29.703 29.700 0.006 0.000 0.812 13 L N 1.204 122.430 121.223 0.005 0.000 2.333 13 L HA 0.739 5.079 4.340 0.000 0.000 0.263 13 L C -0.934 175.940 176.870 0.007 0.000 1.014 13 L CA -1.162 53.680 54.840 0.004 0.000 0.820 13 L CB 2.208 44.269 42.059 0.003 0.000 1.352 13 L HN 0.320 nan 8.230 nan 0.000 0.421 14 V N 0.107 120.025 119.914 0.007 0.000 2.531 14 V HA 0.252 4.372 4.120 0.000 0.000 0.301 14 V C -0.858 175.243 176.094 0.012 0.000 1.034 14 V CA -0.627 61.679 62.300 0.011 0.000 0.865 14 V CB 1.871 33.701 31.823 0.012 0.000 0.995 14 V HN 0.608 nan 8.190 nan 0.000 0.424 15 D N 7.474 127.884 120.400 0.016 0.000 2.336 15 D HA 0.237 4.878 4.640 0.000 0.000 0.249 15 D C -1.027 175.288 176.300 0.025 0.000 1.213 15 D CA -2.004 52.008 54.000 0.019 0.000 0.870 15 D CB 1.876 42.689 40.800 0.022 0.000 1.076 15 D HN 0.256 nan 8.370 nan 0.000 0.483 16 P HA -0.223 nan 4.420 nan 0.000 0.219 16 P C 1.626 178.951 177.300 0.043 0.000 1.144 16 P CA 0.436 63.554 63.100 0.030 0.000 0.806 16 P CB 0.407 32.125 31.700 0.030 0.000 0.771 17 L N 1.156 122.407 121.223 0.046 0.000 1.970 17 L HA -0.149 4.191 4.340 0.000 0.000 0.212 17 L C 2.456 179.355 176.870 0.048 0.000 1.071 17 L CA 3.145 58.017 54.840 0.052 0.000 0.751 17 L CB -1.993 40.096 42.059 0.050 0.000 0.889 17 L HN 0.057 nan 8.230 nan 0.000 0.432 18 T N -4.324 110.256 114.554 0.044 0.000 2.759 18 T HA -0.201 4.149 4.350 0.000 0.000 0.269 18 T C 1.774 176.506 174.700 0.053 0.000 1.042 18 T CA 1.902 64.030 62.100 0.047 0.000 1.140 18 T CB -1.363 67.529 68.868 0.040 0.000 0.864 18 T HN 0.434 nan 8.240 nan 0.000 0.455 19 T N 2.275 116.858 114.554 0.048 0.000 2.674 19 T HA 0.096 4.446 4.350 0.000 0.000 0.265 19 T C 1.952 176.698 174.700 0.076 0.000 1.039 19 T CA 1.398 63.529 62.100 0.052 0.000 1.150 19 T CB -0.456 68.432 68.868 0.034 0.000 0.864 19 T HN 0.413 nan 8.240 nan 0.000 0.427 20 I N 0.455 121.069 120.570 0.073 0.000 2.493 20 I HA -0.104 4.066 4.170 0.000 0.000 0.254 20 I C 2.778 178.961 176.117 0.111 0.000 1.160 20 I CA 0.787 62.151 61.300 0.106 0.000 1.445 20 I CB -0.296 37.754 38.000 0.083 0.000 1.086 20 I HN 0.077 nan 8.210 nan 0.000 0.433 21 R N 1.082 121.627 120.500 0.076 0.000 2.081 21 R HA -0.162 4.178 4.340 0.000 0.000 0.235 21 R C 2.029 178.374 176.300 0.075 0.000 1.131 21 R CA 1.438 57.573 56.100 0.059 0.000 0.960 21 R CB -0.409 29.925 30.300 0.058 0.000 0.856 21 R HN 0.538 nan 8.270 nan 0.000 0.436 22 E N -0.641 119.614 120.200 0.091 0.000 2.015 22 E HA -0.224 4.126 4.350 0.000 0.000 0.191 22 E C 1.962 178.619 176.600 0.096 0.000 0.991 22 E CA 1.304 57.760 56.400 0.093 0.000 0.802 22 E CB -0.440 29.313 29.700 0.087 0.000 0.759 22 E HN 0.442 nan 8.360 nan 0.000 0.447 23 H N 0.469 119.557 119.070 0.031 0.000 2.394 23 H HA -0.162 4.394 4.556 0.000 0.000 0.297 23 H C 1.872 177.213 175.328 0.021 0.000 1.113 23 H CA 1.882 57.945 56.048 0.024 0.000 1.277 23 H CB -0.347 29.427 29.762 0.020 0.000 1.370 23 H HN 0.153 nan 8.280 nan 0.000 0.506 24 c N 0.407 118.959 118.600 -0.080 0.000 2.467 24 c HA -0.001 4.569 4.570 0.000 0.000 0.279 24 c C 2.434 176.468 174.090 -0.094 0.000 1.347 24 c CA 0.842 57.087 56.329 -0.141 0.000 1.748 24 c CB -0.538 41.942 42.510 -0.050 0.000 1.977 24 c HN 0.685 nan 8.230 nan 0.000 0.501 25 E N 0.372 120.569 120.200 -0.004 0.000 2.338 25 E HA -0.130 4.220 4.350 0.000 0.000 0.197 25 E C 1.052 177.683 176.600 0.050 0.000 1.007 25 E CA 0.617 57.074 56.400 0.095 0.000 0.849 25 E CB -0.029 29.784 29.700 0.190 0.000 0.774 25 E HN 0.644 nan 8.360 nan 0.000 0.506 26 Q N 0.641 120.422 119.800 -0.032 0.000 2.412 26 Q HA 0.122 4.462 4.340 0.000 0.000 0.298 26 Q C -0.370 175.575 176.000 -0.093 0.000 0.938 26 Q CA 0.304 56.078 55.803 -0.048 0.000 0.968 26 Q CB 0.684 29.389 28.738 -0.055 0.000 1.187 26 Q HN -0.029 nan 8.270 nan 0.000 0.421 27 T N 0.112 114.624 114.554 -0.071 0.000 2.856 27 T HA 0.113 4.463 4.350 0.000 0.000 0.283 27 T C 1.190 175.870 174.700 -0.034 0.000 1.008 27 T CA -0.590 61.462 62.100 -0.081 0.000 0.997 27 T CB 2.320 71.123 68.868 -0.109 0.000 0.992 27 T HN 0.281 nan 8.240 nan 0.000 0.454 28 E N 2.235 122.414 120.200 -0.035 0.000 2.086 28 E HA -0.242 4.108 4.350 0.000 0.000 0.200 28 E C 1.602 178.198 176.600 -0.008 0.000 1.012 28 E CA 1.564 57.953 56.400 -0.018 0.000 0.812 28 E CB 0.125 29.811 29.700 -0.023 0.000 0.743 28 E HN 0.415 nan 8.360 nan 0.000 0.453 29 K N 0.101 120.487 120.400 -0.023 0.000 2.009 29 K HA -0.168 4.152 4.320 0.000 0.000 0.210 29 K C 2.413 179.032 176.600 0.031 0.000 1.049 29 K CA 1.552 57.830 56.287 -0.015 0.000 0.929 29 K CB -0.586 31.881 32.500 -0.056 0.000 0.714 29 K HN 0.345 nan 8.250 nan 0.000 0.440 30 C N 0.709 120.033 119.300 0.040 0.000 2.462 30 C HA -0.072 4.388 4.460 0.000 0.000 0.278 30 C C 2.856 177.974 174.990 0.213 0.000 1.253 30 C CA 0.329 59.442 59.018 0.157 0.000 1.713 30 C CB -0.856 26.965 27.740 0.135 0.000 2.049 30 C HN 0.221 nan 8.230 nan 0.000 0.477 31 V N 1.590 121.573 119.914 0.115 0.000 2.313 31 V HA -0.329 3.791 4.120 0.000 0.000 0.253 31 V C 2.428 178.554 176.094 0.054 0.000 1.070 31 V CA 2.149 64.492 62.300 0.071 0.000 1.057 31 V CB -0.711 31.130 31.823 0.030 0.000 0.653 31 V HN 0.616 nan 8.190 nan 0.000 0.450 32 K N -0.057 120.375 120.400 0.054 0.000 2.031 32 K HA -0.006 4.314 4.320 0.000 0.000 0.205 32 K C 2.374 179.009 176.600 0.057 0.000 1.049 32 K CA 1.306 57.617 56.287 0.039 0.000 0.939 32 K CB -0.400 32.115 32.500 0.026 0.000 0.717 32 K HN 0.469 nan 8.250 nan 0.000 0.438 33 A N 1.959 124.845 122.820 0.111 0.000 1.877 33 A HA -0.203 4.117 4.320 0.000 0.000 0.216 33 A C 2.122 179.777 177.584 0.120 0.000 1.186 33 A CA 1.774 53.903 52.037 0.154 0.000 0.620 33 A CB -0.465 18.688 19.000 0.256 0.000 0.822 33 A HN 0.189 nan 8.150 nan 0.000 0.443 34 R N 0.577 121.143 120.500 0.110 0.000 2.127 34 R HA -0.160 4.180 4.340 0.000 0.000 0.238 34 R C 1.870 178.089 176.300 -0.135 0.000 1.134 34 R CA 2.266 58.243 56.100 -0.204 0.000 0.975 34 R CB -0.702 29.462 30.300 -0.226 0.000 0.865 34 R HN 0.682 nan 8.270 nan 0.000 0.447 35 E N -0.016 120.156 120.200 -0.047 0.000 2.047 35 E HA -0.159 4.191 4.350 0.000 0.000 0.191 35 E C 1.902 178.481 176.600 -0.035 0.000 0.987 35 E CA 1.086 57.462 56.400 -0.039 0.000 0.799 35 E CB 0.024 29.715 29.700 -0.015 0.000 0.752 35 E HN 0.399 nan 8.360 nan 0.000 0.449 36 R N 0.169 120.659 120.500 -0.016 0.000 2.096 36 R HA -0.140 4.200 4.340 0.000 0.000 0.235 36 R C 2.546 178.831 176.300 -0.025 0.000 1.127 36 R CA 0.997 57.090 56.100 -0.012 0.000 0.968 36 R CB -0.455 29.849 30.300 0.007 0.000 0.861 36 R HN 0.216 nan 8.270 nan 0.000 0.440 37 L N 1.868 123.067 121.223 -0.040 0.000 1.994 37 L HA -0.166 4.174 4.340 0.000 0.000 0.208 37 L C 1.853 178.682 176.870 -0.069 0.000 1.071 37 L CA 1.852 56.657 54.840 -0.058 0.000 0.745 37 L CB -0.446 41.549 42.059 -0.106 0.000 0.892 37 L HN 0.107 nan 8.230 nan 0.000 0.431 38 E N -0.473 119.674 120.200 -0.087 0.000 2.160 38 E HA -0.244 4.106 4.350 0.000 0.000 0.195 38 E C 2.246 178.817 176.600 -0.048 0.000 0.991 38 E CA 1.514 57.870 56.400 -0.073 0.000 0.810 38 E CB -0.294 29.360 29.700 -0.077 0.000 0.742 38 E HN 0.548 nan 8.360 nan 0.000 0.466 39 L N 0.328 121.527 121.223 -0.040 0.000 2.027 39 L HA -0.184 4.156 4.340 0.000 0.000 0.206 39 L C 2.853 179.707 176.870 -0.027 0.000 1.074 39 L CA 0.815 55.638 54.840 -0.029 0.000 0.745 39 L CB -0.641 41.404 42.059 -0.023 0.000 0.898 39 L HN 0.358 nan 8.230 nan 0.000 0.433 40 c N 0.646 119.229 118.600 -0.030 0.000 2.413 40 c HA -0.246 4.324 4.570 0.000 0.000 0.277 40 c C 2.558 176.630 174.090 -0.030 0.000 1.228 40 c CA 1.589 57.901 56.329 -0.029 0.000 1.731 40 c CB -0.652 41.839 42.510 -0.032 0.000 2.042 40 c HN 0.664 nan 8.230 nan 0.000 0.468 41 D N 0.276 120.654 120.400 -0.036 0.000 2.133 41 D HA -0.137 4.503 4.640 0.000 0.000 0.192 41 D C 2.205 178.488 176.300 -0.028 0.000 1.001 41 D CA 2.282 56.261 54.000 -0.035 0.000 0.844 41 D CB -0.205 40.569 40.800 -0.042 0.000 0.944 41 D HN 0.596 nan 8.370 nan 0.000 0.447 42 A N 0.750 123.553 122.820 -0.028 0.000 1.849 42 A HA -0.268 4.052 4.320 0.000 0.000 0.217 42 A C 2.242 179.816 177.584 -0.017 0.000 1.202 42 A CA 2.711 54.735 52.037 -0.022 0.000 0.629 42 A CB -0.962 18.025 19.000 -0.022 0.000 0.834 42 A HN 0.501 nan 8.150 nan 0.000 0.447 43 R N -0.726 119.764 120.500 -0.016 0.000 2.115 43 R HA -0.009 4.331 4.340 0.000 0.000 0.230 43 R C 1.602 177.895 176.300 -0.011 0.000 1.111 43 R CA 1.569 57.661 56.100 -0.012 0.000 0.976 43 R CB -0.847 29.446 30.300 -0.012 0.000 0.870 43 R HN 0.243 nan 8.270 nan 0.000 0.445 44 V N 1.064 120.969 119.914 -0.016 0.000 2.379 44 V HA -0.162 3.958 4.120 0.000 0.000 0.245 44 V C 2.128 178.215 176.094 -0.012 0.000 1.044 44 V CA 2.026 64.317 62.300 -0.015 0.000 1.036 44 V CB -0.221 31.588 31.823 -0.023 0.000 0.664 44 V HN 0.403 nan 8.190 nan 0.000 0.453 45 S N 0.750 116.442 115.700 -0.013 0.000 2.423 45 S HA -0.102 4.368 4.470 0.000 0.000 0.231 45 S C 1.791 176.387 174.600 -0.005 0.000 1.014 45 S CA 1.311 59.505 58.200 -0.010 0.000 0.965 45 S CB -0.215 62.978 63.200 -0.013 0.000 0.785 45 S HN 0.769 nan 8.310 nan 0.000 0.495 46 S N 1.154 116.851 115.700 -0.005 0.000 2.679 46 S HA 0.344 4.814 4.470 0.000 0.000 0.233 46 S C 0.318 174.920 174.600 0.003 0.000 0.951 46 S CA -0.642 57.557 58.200 -0.002 0.000 0.973 46 S CB 0.139 63.337 63.200 -0.004 0.000 0.778 46 S HN 0.257 nan 8.310 nan 0.000 0.477 47 R N -0.645 119.860 120.500 0.008 0.000 2.922 47 R HA 0.656 4.996 4.340 0.000 0.000 0.256 47 R C -0.700 175.618 176.300 0.031 0.000 1.138 47 R CA -0.851 55.261 56.100 0.019 0.000 0.995 47 R CB 1.258 31.570 30.300 0.020 0.000 1.226 47 R HN 0.118 nan 8.270 nan 0.000 0.481 48 S N -0.090 115.645 115.700 0.058 0.000 3.025 48 S HA 0.202 4.672 4.470 0.000 0.000 0.251 48 S C -0.781 173.944 174.600 0.207 0.000 0.954 48 S CA -0.189 58.066 58.200 0.092 0.000 1.092 48 S CB 0.059 63.307 63.200 0.079 0.000 1.079 48 S HN 0.683 nan 8.310 nan 0.000 0.543 49 H N 0.196 119.261 119.070 -0.008 0.000 3.826 49 H HA 0.155 4.712 4.556 0.000 0.000 0.280 49 H C -0.099 175.224 175.328 -0.009 0.000 1.107 49 H CA 0.018 56.061 56.048 -0.008 0.000 1.112 49 H CB 0.171 29.929 29.762 -0.007 0.000 3.385 49 H HN 0.271 nan 8.280 nan 0.000 0.786 50 T N -0.621 113.949 114.554 0.027 0.000 2.928 50 T HA 0.188 4.538 4.350 0.000 0.000 0.284 50 T C 1.110 175.790 174.700 -0.032 0.000 1.008 50 T CA -0.326 61.776 62.100 0.003 0.000 1.057 50 T CB 1.186 70.058 68.868 0.006 0.000 1.018 50 T HN 0.246 nan 8.240 nan 0.000 0.493 51 E N 1.579 121.762 120.200 -0.029 0.000 2.099 51 E HA 0.041 4.391 4.350 0.000 0.000 0.191 51 E C 0.708 177.287 176.600 -0.035 0.000 0.962 51 E CA 0.146 56.523 56.400 -0.038 0.000 0.826 51 E CB -0.306 29.375 29.700 -0.031 0.000 0.788 51 E HN 0.836 nan 8.360 nan 0.000 0.461 52 E N 1.367 121.550 120.200 -0.029 0.000 3.014 52 E HA -0.204 4.146 4.350 0.000 0.000 0.293 52 E C -0.476 176.100 176.600 -0.040 0.000 0.949 52 E CA 0.846 57.226 56.400 -0.033 0.000 0.993 52 E CB 0.359 30.043 29.700 -0.026 0.000 1.019 52 E HN 0.041 nan 8.360 nan 0.000 0.480 53 Q N 2.062 121.831 119.800 -0.052 0.000 2.553 53 Q HA 0.406 4.746 4.340 0.000 0.000 0.293 53 Q C -0.788 175.167 176.000 -0.075 0.000 1.038 53 Q CA -1.011 54.754 55.803 -0.064 0.000 0.777 53 Q CB 1.837 30.528 28.738 -0.077 0.000 1.487 53 Q HN 0.616 nan 8.270 nan 0.000 0.426 54 c N 0.709 119.259 118.600 -0.083 0.000 2.668 54 c HA 0.130 4.700 4.570 0.000 0.000 0.301 54 c C 1.812 175.821 174.090 -0.135 0.000 1.351 54 c CA -0.062 56.216 56.329 -0.085 0.000 1.757 54 c CB -1.115 41.361 42.510 -0.057 0.000 2.179 54 c HN 0.861 nan 8.230 nan 0.000 0.586 55 T N 1.380 115.800 114.554 -0.224 0.000 2.607 55 T HA -0.276 4.074 4.350 0.000 0.000 0.267 55 T C 1.785 176.167 174.700 -0.530 0.000 1.049 55 T CA 2.180 63.994 62.100 -0.477 0.000 1.162 55 T CB -0.210 68.307 68.868 -0.585 0.000 0.863 55 T HN 0.766 nan 8.240 nan 0.000 0.424 56 E N 0.780 120.784 120.200 -0.326 0.000 2.086 56 E HA -0.282 4.068 4.350 0.000 0.000 0.200 56 E C 2.055 178.647 176.600 -0.012 0.000 1.012 56 E CA 1.775 58.091 56.400 -0.140 0.000 0.812 56 E CB -0.070 29.587 29.700 -0.070 0.000 0.743 56 E HN 0.488 nan 8.360 nan 0.000 0.453 57 E N 0.302 120.489 120.200 -0.020 0.000 2.072 57 E HA -0.161 4.189 4.350 0.000 0.000 0.191 57 E C 1.908 178.579 176.600 0.119 0.000 0.985 57 E CA 0.970 57.395 56.400 0.041 0.000 0.801 57 E CB -0.280 29.422 29.700 0.005 0.000 0.750 57 E HN 0.275 nan 8.360 nan 0.000 0.452 58 L N -0.101 121.177 121.223 0.092 0.000 2.083 58 L HA -0.099 4.241 4.340 0.000 0.000 0.209 58 L C 1.710 178.835 176.870 0.426 0.000 1.083 58 L CA 1.652 56.624 54.840 0.220 0.000 0.752 58 L CB -0.449 41.694 42.059 0.141 0.000 0.899 58 L HN 0.022 nan 8.230 nan 0.000 0.433 59 F N 0.589 120.610 119.950 0.119 0.000 2.102 59 F HA -0.164 4.363 4.527 0.000 0.000 0.298 59 F C 2.442 178.320 175.800 0.130 0.000 1.105 59 F CA 1.263 59.330 58.000 0.112 0.000 1.239 59 F CB -1.284 37.762 39.000 0.077 0.000 0.991 59 F HN 0.220 nan 8.300 nan 0.000 0.474 60 D N -0.453 120.133 120.400 0.310 0.000 2.149 60 D HA -0.231 4.409 4.640 0.000 0.000 0.198 60 D C 2.172 178.601 176.300 0.215 0.000 0.990 60 D CA 1.111 55.228 54.000 0.195 0.000 0.839 60 D CB -0.750 40.129 40.800 0.132 0.000 0.948 60 D HN 0.256 nan 8.370 nan 0.000 0.460 61 F N 1.383 121.405 119.950 0.120 0.000 2.084 61 F HA -0.064 4.463 4.527 0.000 0.000 0.296 61 F C 2.204 178.063 175.800 0.098 0.000 1.111 61 F CA 0.994 59.047 58.000 0.089 0.000 1.224 61 F CB -0.520 38.523 39.000 0.072 0.000 0.991 61 F HN -0.157 nan 8.300 nan 0.000 0.471 62 L N -0.280 120.925 121.223 -0.030 0.000 2.079 62 L HA -0.269 4.071 4.340 0.000 0.000 0.210 62 L C 2.747 179.532 176.870 -0.143 0.000 1.081 62 L CA 1.611 56.357 54.840 -0.156 0.000 0.752 62 L CB -1.074 41.018 42.059 0.055 0.000 0.896 62 L HN 0.343 nan 8.230 nan 0.000 0.433 63 H N 0.326 119.338 119.070 -0.097 0.000 2.321 63 H HA -0.144 4.412 4.556 0.000 0.000 0.300 63 H C 2.121 177.403 175.328 -0.076 0.000 1.087 63 H CA 1.804 57.809 56.048 -0.071 0.000 1.319 63 H CB 0.276 30.024 29.762 -0.025 0.000 1.379 63 H HN 0.316 nan 8.280 nan 0.000 0.501 64 A N 1.464 124.329 122.820 0.075 0.000 1.877 64 A HA -0.152 4.168 4.320 0.000 0.000 0.216 64 A C 2.656 180.148 177.584 -0.152 0.000 1.186 64 A CA 1.507 53.531 52.037 -0.021 0.000 0.620 64 A CB -0.628 18.349 19.000 -0.038 0.000 0.822 64 A HN 0.447 nan 8.150 nan 0.000 0.443 65 R N -0.349 119.954 120.500 -0.328 0.000 2.070 65 R HA -0.169 4.171 4.340 0.000 0.000 0.232 65 R C 1.482 177.662 176.300 -0.199 0.000 1.138 65 R CA 1.961 57.850 56.100 -0.352 0.000 0.936 65 R CB -0.454 29.451 30.300 -0.658 0.000 0.839 65 R HN 0.415 nan 8.270 nan 0.000 0.429 66 D N -0.352 119.925 120.400 -0.204 0.000 2.178 66 D HA -0.195 4.445 4.640 0.000 0.000 0.201 66 D C 1.834 178.063 176.300 -0.119 0.000 0.980 66 D CA 1.026 54.934 54.000 -0.152 0.000 0.842 66 D CB -0.493 40.203 40.800 -0.173 0.000 0.948 66 D HN 0.395 nan 8.370 nan 0.000 0.472 67 H N 0.497 119.424 119.070 -0.238 0.000 2.387 67 H HA -0.102 4.454 4.556 0.000 0.000 0.299 67 H C 2.182 177.427 175.328 -0.140 0.000 1.090 67 H CA 1.233 57.163 56.048 -0.197 0.000 1.332 67 H CB -0.576 29.067 29.762 -0.199 0.000 1.386 67 H HN 0.196 nan 8.280 nan 0.000 0.516 68 c N 0.284 118.939 118.600 0.092 0.000 2.453 68 c HA -0.057 4.513 4.570 0.000 0.000 0.277 68 c C 2.966 177.076 174.090 0.032 0.000 1.262 68 c CA 0.987 57.324 56.329 0.013 0.000 1.718 68 c CB -1.189 41.285 42.510 -0.060 0.000 2.031 68 c HN 0.403 nan 8.230 nan 0.000 0.480 69 V N 2.023 121.936 119.914 -0.002 0.000 2.392 69 V HA -0.171 3.949 4.120 0.000 0.000 0.249 69 V C 2.948 179.033 176.094 -0.016 0.000 1.059 69 V CA 2.185 64.487 62.300 0.003 0.000 1.051 69 V CB -1.501 30.308 31.823 -0.023 0.000 0.658 69 V HN 0.705 nan 8.190 nan 0.000 0.455 70 A N -0.539 122.242 122.820 -0.065 0.000 1.883 70 A HA -0.304 4.016 4.320 0.000 0.000 0.217 70 A C 2.042 179.563 177.584 -0.106 0.000 1.186 70 A CA 2.341 54.277 52.037 -0.169 0.000 0.624 70 A CB -0.913 17.951 19.000 -0.227 0.000 0.822 70 A HN 0.635 nan 8.150 nan 0.000 0.444 71 H N -0.351 118.642 119.070 -0.130 0.000 2.426 71 H HA -0.078 4.478 4.556 0.000 0.000 0.298 71 H C 1.820 177.125 175.328 -0.038 0.000 1.107 71 H CA 2.022 58.029 56.048 -0.070 0.000 1.298 71 H CB 0.047 29.812 29.762 0.004 0.000 1.377 71 H HN 0.591 nan 8.280 nan 0.000 0.519 72 K N -1.276 119.184 120.400 0.100 0.000 2.387 72 K HA 0.072 4.392 4.320 0.000 0.000 0.197 72 K C 1.684 178.328 176.600 0.074 0.000 1.127 72 K CA 0.097 56.430 56.287 0.077 0.000 0.950 72 K CB 0.236 32.788 32.500 0.087 0.000 1.017 72 K HN -0.034 nan 8.250 nan 0.000 0.519 73 L N 1.621 122.887 121.223 0.071 0.000 1.978 73 L HA -0.145 4.195 4.340 0.000 0.000 0.218 73 L C 1.676 178.715 176.870 0.283 0.000 1.075 73 L CA 1.881 56.807 54.840 0.143 0.000 0.767 73 L CB -0.674 41.468 42.059 0.139 0.000 0.890 73 L HN 0.174 nan 8.230 nan 0.000 0.434 74 F N -0.547 119.395 119.950 -0.012 0.000 2.494 74 F HA -0.199 4.328 4.527 0.000 0.000 0.298 74 F C 2.186 177.976 175.800 -0.017 0.000 1.106 74 F CA 0.243 58.232 58.000 -0.018 0.000 1.452 74 F CB -0.337 38.646 39.000 -0.028 0.000 1.085 74 F HN 0.362 nan 8.300 nan 0.000 0.569 75 N N 0.731 119.531 118.700 0.168 0.000 2.216 75 N HA -0.114 4.626 4.740 0.000 0.000 0.183 75 N C 1.096 176.637 175.510 0.052 0.000 1.017 75 N CA 1.051 54.151 53.050 0.083 0.000 0.861 75 N CB -0.147 38.374 38.487 0.056 0.000 0.986 75 N HN 0.329 nan 8.380 nan 0.000 0.428 76 K N 0.474 120.908 120.400 0.057 0.000 2.469 76 K HA 0.259 4.579 4.320 0.000 0.000 0.201 76 K C -0.052 176.556 176.600 0.013 0.000 1.028 76 K CA 0.004 56.308 56.287 0.029 0.000 1.170 76 K CB 0.520 33.037 32.500 0.029 0.000 0.874 76 K HN 0.060 nan 8.250 nan 0.000 0.507 77 L N 0.415 121.636 121.223 -0.002 0.000 2.319 77 L HA 0.405 4.745 4.340 0.000 0.000 0.267 77 L C -0.083 176.739 176.870 -0.081 0.000 1.011 77 L CA -0.931 53.874 54.840 -0.059 0.000 0.818 77 L CB 1.866 43.846 42.059 -0.130 0.000 1.316 77 L HN -0.087 nan 8.230 nan 0.000 0.432 78 K N 0.000 120.346 120.400 -0.089 0.000 2.780 78 K HA 0.000 4.320 4.320 0.000 0.000 0.191 78 K CA 0.000 56.239 56.287 -0.079 0.000 0.838 78 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 78 K HN 0.000 nan 8.250 nan 0.000 0.543