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 3cp0_1_A DATA FIRST_RESID 17 DATA SEQUENCE SPRALVGHRA EVLEDVGATS GQVRLDGSIW SARSXDPTHT FAEGEIVSVI DATA SEQUENCE DIQGTTAIVW KEA 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.611 174.600 0.018 0.000 1.055 17 S CA 0.000 58.214 58.200 0.023 0.000 1.107 17 S CB 0.000 63.220 63.200 0.033 0.000 0.593 18 P HA 0.004 nan 4.420 nan 0.000 0.221 18 P C 1.491 178.741 177.300 -0.083 0.000 1.145 18 P CA 1.279 64.394 63.100 0.026 0.000 0.795 18 P CB -0.149 31.633 31.700 0.136 0.000 0.775 19 R N 0.875 121.346 120.500 -0.048 0.000 2.117 19 R HA -0.131 4.209 4.340 -0.001 0.000 0.243 19 R C 1.989 178.231 176.300 -0.095 0.000 1.143 19 R CA 1.766 57.826 56.100 -0.065 0.000 0.968 19 R CB -1.426 28.854 30.300 -0.032 0.000 0.863 19 R HN 0.084 nan 8.270 nan 0.000 0.444 20 A N 0.112 122.879 122.820 -0.088 0.000 2.186 20 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 20 A C 1.963 179.421 177.584 -0.210 0.000 1.159 20 A CA 1.140 53.127 52.037 -0.083 0.000 0.680 20 A CB -0.515 18.461 19.000 -0.039 0.000 0.787 20 A HN 0.390 nan 8.150 nan 0.000 0.467 21 L N -0.361 120.633 121.223 -0.383 0.000 2.478 21 L HA 0.008 4.347 4.340 -0.001 0.000 0.223 21 L C 0.275 176.871 176.870 -0.458 0.000 1.140 21 L CA -0.184 54.194 54.840 -0.770 0.000 0.842 21 L CB -0.239 41.354 42.059 -0.777 0.000 0.953 21 L HN 0.089 nan 8.230 nan 0.000 0.452 22 V N 0.840 120.626 119.914 -0.214 0.000 2.521 22 V HA 0.306 4.425 4.120 -0.001 0.000 0.286 22 V C 1.237 177.330 176.094 -0.001 0.000 1.034 22 V CA 0.969 63.208 62.300 -0.102 0.000 1.045 22 V CB 0.573 32.352 31.823 -0.072 0.000 0.974 22 V HN 0.587 nan 8.190 nan 0.000 0.480 23 G N 3.690 112.503 108.800 0.021 0.000 2.213 23 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.226 23 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.226 23 G C 0.053 175.010 174.900 0.096 0.000 0.992 23 G CA -0.110 45.022 45.100 0.053 0.000 0.632 23 G HN 0.757 nan 8.290 nan 0.000 0.511 24 H N 1.205 120.217 119.070 -0.097 0.000 2.707 24 H HA 0.619 5.174 4.556 -0.000 0.000 0.359 24 H C 1.285 176.550 175.328 -0.104 0.000 1.113 24 H CA 0.094 56.080 56.048 -0.103 0.000 1.422 24 H CB 0.442 30.120 29.762 -0.140 0.000 1.443 24 H HN 0.428 nan 8.280 nan 0.000 0.591 25 R N 0.740 121.241 120.500 0.001 0.000 2.577 25 R HA 0.685 5.025 4.340 -0.001 0.000 0.269 25 R C -0.488 175.794 176.300 -0.031 0.000 1.084 25 R CA -0.363 55.715 56.100 -0.036 0.000 1.163 25 R CB 0.893 31.160 30.300 -0.054 0.000 1.100 25 R HN 0.705 nan 8.270 nan 0.000 0.547 26 A N 0.682 123.467 122.820 -0.058 0.000 2.587 26 A HA 0.340 4.660 4.320 -0.001 0.000 0.293 26 A C -1.527 176.031 177.584 -0.044 0.000 1.087 26 A CA -0.684 51.325 52.037 -0.045 0.000 0.692 26 A CB 1.775 20.737 19.000 -0.063 0.000 1.291 26 A HN 0.727 nan 8.150 nan 0.000 0.407 27 E N 1.046 121.238 120.200 -0.013 0.000 2.151 27 E HA 0.531 4.880 4.350 -0.001 0.000 0.275 27 E C -1.133 175.475 176.600 0.012 0.000 0.936 27 E CA -0.569 55.829 56.400 -0.004 0.000 0.777 27 E CB 1.422 31.127 29.700 0.009 0.000 1.108 27 E HN 0.443 nan 8.360 nan 0.000 0.401 28 V N 6.838 126.760 119.914 0.014 0.000 2.479 28 V HA -0.010 4.109 4.120 -0.001 0.000 0.281 28 V C 1.144 177.267 176.094 0.048 0.000 1.031 28 V CA 0.408 62.733 62.300 0.041 0.000 1.038 28 V CB 0.707 32.572 31.823 0.069 0.000 0.981 28 V HN 0.813 nan 8.190 nan 0.000 0.478 29 L N 3.065 124.321 121.223 0.055 0.000 2.316 29 L HA 0.362 4.701 4.340 -0.001 0.000 0.207 29 L C 1.003 177.903 176.870 0.049 0.000 1.070 29 L CA 0.549 55.419 54.840 0.049 0.000 0.820 29 L CB 0.274 42.363 42.059 0.051 0.000 0.992 29 L HN 0.686 nan 8.230 nan 0.000 0.466 30 E N 0.627 120.862 120.200 0.059 0.000 2.256 30 E HA 0.155 4.504 4.350 -0.001 0.000 0.268 30 E C -1.215 175.430 176.600 0.074 0.000 0.877 30 E CA -0.829 55.605 56.400 0.057 0.000 0.757 30 E CB 1.620 31.351 29.700 0.052 0.000 1.183 30 E HN -0.039 nan 8.360 nan 0.000 0.418 31 D N 2.216 122.659 120.400 0.070 0.000 2.648 31 D HA -0.003 4.637 4.640 -0.001 0.000 0.229 31 D C -0.510 175.859 176.300 0.114 0.000 1.119 31 D CA 0.521 54.575 54.000 0.090 0.000 0.850 31 D CB 0.785 41.621 40.800 0.061 0.000 1.169 31 D HN 0.086 nan 8.370 nan 0.000 0.489 32 V N 2.426 122.446 119.914 0.177 0.000 2.370 32 V HA 0.696 4.816 4.120 -0.001 0.000 0.279 32 V C 1.053 177.290 176.094 0.238 0.000 1.029 32 V CA -0.079 62.352 62.300 0.217 0.000 0.870 32 V CB 1.258 33.249 31.823 0.280 0.000 0.984 32 V HN 0.684 nan 8.190 nan 0.000 0.451 33 G N 2.790 111.695 108.800 0.175 0.000 3.137 33 G HA2 0.568 4.527 3.960 -0.001 0.000 0.196 33 G HA3 0.568 4.527 3.960 -0.001 0.000 0.196 33 G C 0.873 175.856 174.900 0.139 0.000 1.135 33 G CA 0.289 45.478 45.100 0.148 0.000 0.803 33 G HN 0.703 nan 8.290 nan 0.000 0.619 34 A N -0.929 121.950 122.820 0.098 0.000 1.902 34 A HA 0.123 4.442 4.320 -0.001 0.000 0.217 34 A C 2.230 179.859 177.584 0.075 0.000 1.181 34 A CA 3.439 55.527 52.037 0.084 0.000 0.623 34 A CB -0.826 18.209 19.000 0.058 0.000 0.818 34 A HN 1.293 nan 8.150 nan 0.000 0.443 35 T N -4.733 109.861 114.554 0.068 0.000 2.954 35 T HA 0.345 4.694 4.350 -0.001 0.000 0.252 35 T C 0.557 175.292 174.700 0.060 0.000 0.983 35 T CA 0.736 62.869 62.100 0.056 0.000 0.941 35 T CB -0.203 68.690 68.868 0.042 0.000 1.141 35 T HN 0.877 nan 8.240 nan 0.000 0.500 36 S N -0.455 115.286 115.700 0.069 0.000 2.618 36 S HA 0.864 5.333 4.470 -0.001 0.000 0.277 36 S C -0.345 174.307 174.600 0.086 0.000 1.138 36 S CA -0.342 57.898 58.200 0.067 0.000 0.844 36 S CB 1.836 65.067 63.200 0.052 0.000 1.127 36 S HN 1.398 nan 8.310 nan 0.000 0.474 37 G N 0.302 109.151 108.800 0.083 0.000 2.329 37 G HA2 0.423 4.383 3.960 -0.001 0.000 0.308 37 G HA3 0.423 4.383 3.960 -0.001 0.000 0.308 37 G C -2.345 172.610 174.900 0.092 0.000 1.587 37 G CA -0.855 44.303 45.100 0.096 0.000 0.978 37 G HN 0.793 nan 8.290 nan 0.000 0.685 38 Q N -0.968 118.887 119.800 0.091 0.000 2.315 38 Q HA 0.669 5.009 4.340 -0.001 0.000 0.273 38 Q C -0.448 175.610 176.000 0.097 0.000 1.053 38 Q CA -1.149 54.712 55.803 0.096 0.000 0.817 38 Q CB 3.317 32.100 28.738 0.074 0.000 1.326 38 Q HN 1.386 nan 8.270 nan 0.000 0.423 39 V N -1.117 118.871 119.914 0.123 0.000 3.040 39 V HA 0.698 4.818 4.120 -0.001 0.000 0.312 39 V C -0.925 175.250 176.094 0.135 0.000 1.115 39 V CA -1.159 61.200 62.300 0.098 0.000 0.998 39 V CB 2.161 34.018 31.823 0.056 0.000 1.042 39 V HN 0.771 nan 8.190 nan 0.000 0.433 40 R N 1.820 122.378 120.500 0.098 0.000 2.312 40 R HA 0.786 5.126 4.340 -0.001 0.000 0.311 40 R C -1.585 174.771 176.300 0.093 0.000 1.004 40 R CA -0.636 55.536 56.100 0.120 0.000 0.902 40 R CB 1.424 31.774 30.300 0.083 0.000 1.073 40 R HN 0.826 nan 8.270 nan 0.000 0.457 41 L N 4.497 125.801 121.223 0.136 0.000 2.528 41 L HA 0.303 4.642 4.340 -0.001 0.000 0.267 41 L C -1.292 175.638 176.870 0.101 0.000 0.961 41 L CA -0.054 54.799 54.840 0.021 0.000 0.866 41 L CB 1.801 43.698 42.059 -0.270 0.000 1.248 41 L HN 0.800 nan 8.230 nan 0.000 0.404 42 D N 4.475 124.939 120.400 0.106 0.000 2.751 42 D HA -0.151 4.489 4.640 -0.001 0.000 0.233 42 D C 1.200 177.580 176.300 0.134 0.000 1.149 42 D CA 2.103 56.182 54.000 0.130 0.000 0.682 42 D CB -0.970 39.916 40.800 0.144 0.000 1.068 42 D HN 1.374 nan 8.370 nan 0.000 0.429 43 G N -1.605 107.264 108.800 0.115 0.000 2.179 43 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 43 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 43 G C 0.342 175.311 174.900 0.115 0.000 0.977 43 G CA 1.076 46.235 45.100 0.097 0.000 0.641 43 G HN 1.367 nan 8.290 nan 0.000 0.533 44 S N -0.982 114.829 115.700 0.186 0.000 2.667 44 S HA 0.811 5.280 4.470 -0.001 0.000 0.292 44 S C -0.256 174.488 174.600 0.240 0.000 1.126 44 S CA -1.075 57.224 58.200 0.164 0.000 0.881 44 S CB 2.271 65.538 63.200 0.111 0.000 1.132 44 S HN 0.589 nan 8.310 nan 0.000 0.492 45 I N 1.548 122.174 120.570 0.094 0.000 2.352 45 I HA 0.326 4.495 4.170 -0.001 0.000 0.290 45 I C -1.102 175.021 176.117 0.011 0.000 1.036 45 I CA -0.220 61.140 61.300 0.101 0.000 1.336 45 I CB 0.482 38.498 38.000 0.026 0.000 1.407 45 I HN 0.608 nan 8.210 nan 0.000 0.497 46 W N 4.098 125.399 121.300 0.003 0.000 2.666 46 W HA 0.390 5.049 4.660 -0.000 0.000 0.334 46 W C 0.263 176.786 176.519 0.006 0.000 1.051 46 W CA -0.378 56.967 57.345 0.000 0.000 1.224 46 W CB 1.600 31.056 29.460 -0.007 0.000 1.405 46 W HN 0.293 nan 8.180 nan 0.000 0.513 47 S N 1.644 117.462 115.700 0.196 0.000 2.568 47 S HA 0.600 5.070 4.470 -0.001 0.000 0.282 47 S C -0.015 174.701 174.600 0.193 0.000 1.338 47 S CA -0.078 58.213 58.200 0.152 0.000 1.045 47 S CB 0.466 63.726 63.200 0.099 0.000 0.873 47 S HN 0.530 nan 8.310 nan 0.000 0.516 48 A N 2.972 125.875 122.820 0.139 0.000 2.587 48 A HA 0.829 5.148 4.320 -0.001 0.000 0.293 48 A C -0.831 176.824 177.584 0.119 0.000 1.087 48 A CA -0.991 51.119 52.037 0.123 0.000 0.692 48 A CB 1.425 20.487 19.000 0.103 0.000 1.291 48 A HN 0.745 nan 8.150 nan 0.000 0.407 49 R N 0.347 120.920 120.500 0.123 0.000 2.707 49 R HA 0.616 4.956 4.340 -0.001 0.000 0.272 49 R C -0.223 176.193 176.300 0.194 0.000 1.011 49 R CA -0.622 55.565 56.100 0.145 0.000 0.893 49 R CB 2.105 32.471 30.300 0.110 0.000 1.233 49 R HN 0.796 nan 8.270 nan 0.000 0.464 53 P HA -0.064 nan 4.420 nan 0.000 0.234 53 P C 1.088 178.446 177.300 0.097 0.000 1.167 53 P CA 0.777 63.937 63.100 0.100 0.000 0.763 53 P CB -0.068 31.668 31.700 0.059 0.000 0.835 54 T N -5.015 109.602 114.554 0.105 0.000 3.113 54 T HA -0.044 4.305 4.350 -0.001 0.000 0.256 54 T C 0.561 175.312 174.700 0.085 0.000 1.131 54 T CA 0.159 62.307 62.100 0.080 0.000 1.074 54 T CB -0.955 67.954 68.868 0.068 0.000 0.944 54 T HN 0.188 nan 8.240 nan 0.000 0.516 55 H N 0.853 119.951 119.070 0.047 0.000 2.476 55 H HA 0.520 5.076 4.556 -0.001 0.000 0.328 55 H C -0.880 174.328 175.328 -0.200 0.000 1.073 55 H CA -0.343 55.660 56.048 -0.076 0.000 1.229 55 H CB 1.190 30.959 29.762 0.012 0.000 1.432 55 H HN 0.026 nan 8.280 nan 0.000 0.477 56 T N 5.912 120.217 114.554 -0.416 0.000 2.824 56 T HA 0.265 4.614 4.350 -0.001 0.000 0.280 56 T C -0.834 173.627 174.700 -0.398 0.000 0.995 56 T CA -0.420 61.541 62.100 -0.232 0.000 1.009 56 T CB 0.302 69.087 68.868 -0.140 0.000 0.955 56 T HN 0.322 nan 8.240 nan 0.000 0.452 57 F N 2.131 122.136 119.950 0.092 0.000 2.411 57 F HA 0.606 5.132 4.527 -0.001 0.000 0.352 57 F C 0.743 176.559 175.800 0.027 0.000 1.123 57 F CA -0.969 57.071 58.000 0.067 0.000 1.044 57 F CB 0.807 39.855 39.000 0.080 0.000 1.135 57 F HN 0.622 nan 8.300 nan 0.000 0.461 58 A N 2.880 125.788 122.820 0.146 0.000 2.304 58 A HA 0.335 4.654 4.320 -0.001 0.000 0.271 58 A C 0.175 177.816 177.584 0.094 0.000 1.091 58 A CA -0.680 51.408 52.037 0.085 0.000 0.812 58 A CB 0.151 19.171 19.000 0.034 0.000 1.056 58 A HN 0.775 nan 8.150 nan 0.000 0.489 59 E N -0.338 119.902 120.200 0.067 0.000 2.829 59 E HA 0.169 4.518 4.350 -0.001 0.000 0.264 59 E C 1.214 177.842 176.600 0.046 0.000 0.922 59 E CA 1.405 57.837 56.400 0.053 0.000 0.960 59 E CB 0.029 29.752 29.700 0.038 0.000 0.918 59 E HN 1.321 nan 8.360 nan 0.000 0.497 60 G N 3.049 111.874 108.800 0.041 0.000 2.241 60 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.244 60 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.244 60 G C 0.095 175.014 174.900 0.031 0.000 0.998 60 G CA 0.133 45.251 45.100 0.031 0.000 0.621 60 G HN 0.567 nan 8.290 nan 0.000 0.519 61 E N 0.709 120.939 120.200 0.051 0.000 2.383 61 E HA 0.405 4.754 4.350 -0.001 0.000 0.264 61 E C 0.264 176.867 176.600 0.006 0.000 1.050 61 E CA -0.347 56.085 56.400 0.053 0.000 0.896 61 E CB 0.845 30.627 29.700 0.136 0.000 0.982 61 E HN 0.208 nan 8.360 nan 0.000 0.424 62 I N 3.207 123.765 120.570 -0.020 0.000 2.331 62 I HA 0.164 4.334 4.170 -0.001 0.000 0.292 62 I C 0.363 176.396 176.117 -0.139 0.000 0.998 62 I CA -0.426 60.836 61.300 -0.064 0.000 1.267 62 I CB 0.517 38.488 38.000 -0.048 0.000 1.386 62 I HN 0.262 nan 8.210 nan 0.000 0.476 63 V N 2.790 122.580 119.914 -0.207 0.000 3.113 63 V HA 0.740 4.859 4.120 -0.001 0.000 0.316 63 V C 0.016 175.985 176.094 -0.207 0.000 1.125 63 V CA -0.692 61.402 62.300 -0.343 0.000 1.026 63 V CB 1.928 33.402 31.823 -0.582 0.000 1.080 63 V HN 0.665 nan 8.190 nan 0.000 0.444 64 S N 0.597 116.185 115.700 -0.187 0.000 2.454 64 S HA 0.635 5.105 4.470 -0.001 0.000 0.306 64 S C -0.429 174.129 174.600 -0.071 0.000 1.100 64 S CA -0.475 57.671 58.200 -0.089 0.000 1.087 64 S CB 1.547 64.723 63.200 -0.039 0.000 1.019 64 S HN 0.732 nan 8.310 nan 0.000 0.480 65 V N 5.122 124.998 119.914 -0.063 0.000 2.439 65 V HA 0.094 4.214 4.120 -0.001 0.000 0.271 65 V C 0.747 176.818 176.094 -0.039 0.000 1.040 65 V CA -0.019 62.237 62.300 -0.073 0.000 1.002 65 V CB 0.134 31.873 31.823 -0.140 0.000 1.000 65 V HN 0.851 nan 8.190 nan 0.000 0.477 66 I N 0.582 121.142 120.570 -0.016 0.000 4.057 66 I HA 0.566 4.735 4.170 -0.001 0.000 0.334 66 I C 0.231 176.333 176.117 -0.024 0.000 1.308 66 I CA 0.286 61.583 61.300 -0.005 0.000 1.125 66 I CB 0.180 38.197 38.000 0.029 0.000 1.034 66 I HN 0.541 nan 8.210 nan 0.000 0.401 67 D N -0.146 120.233 120.400 -0.035 0.000 2.694 67 D HA 0.480 5.119 4.640 -0.001 0.000 0.260 67 D C -1.681 174.593 176.300 -0.044 0.000 1.250 67 D CA -0.373 53.605 54.000 -0.036 0.000 0.763 67 D CB 2.152 42.937 40.800 -0.024 0.000 1.311 67 D HN -0.077 nan 8.370 nan 0.000 0.420 68 I N 2.058 122.606 120.570 -0.036 0.000 2.499 68 I HA 0.275 4.444 4.170 -0.001 0.000 0.288 68 I C -0.652 175.474 176.117 0.014 0.000 1.048 68 I CA -0.606 60.683 61.300 -0.019 0.000 1.062 68 I CB 1.834 39.808 38.000 -0.043 0.000 1.238 68 I HN 0.320 nan 8.210 nan 0.000 0.426 69 Q N 3.760 123.584 119.800 0.039 0.000 2.348 69 Q HA 0.456 4.796 4.340 -0.001 0.000 0.265 69 Q C 0.787 176.824 176.000 0.062 0.000 0.998 69 Q CA 0.078 55.905 55.803 0.040 0.000 0.831 69 Q CB 2.360 31.119 28.738 0.034 0.000 1.251 69 Q HN 0.973 nan 8.270 nan 0.000 0.456 70 G N 3.027 111.861 108.800 0.057 0.000 2.686 70 G HA2 -0.409 3.550 3.960 -0.001 0.000 0.329 70 G HA3 -0.409 3.550 3.960 -0.001 0.000 0.329 70 G C 0.494 175.463 174.900 0.115 0.000 1.187 70 G CA 1.054 46.193 45.100 0.065 0.000 0.965 70 G HN 0.683 nan 8.290 nan 0.000 0.549 71 T N -2.229 112.403 114.554 0.129 0.000 3.296 71 T HA 0.564 4.914 4.350 -0.001 0.000 0.285 71 T C 0.173 175.055 174.700 0.302 0.000 1.014 71 T CA 0.931 63.165 62.100 0.223 0.000 0.920 71 T CB 0.634 69.517 68.868 0.025 0.000 1.143 71 T HN 0.698 nan 8.240 nan 0.000 0.522 72 T N 2.761 117.447 114.554 0.220 0.000 2.770 72 T HA 0.705 5.054 4.350 -0.001 0.000 0.283 72 T C 0.165 174.959 174.700 0.157 0.000 0.988 72 T CA -0.551 61.666 62.100 0.196 0.000 0.957 72 T CB 1.318 70.254 68.868 0.113 0.000 0.930 72 T HN 0.509 nan 8.240 nan 0.000 0.443 73 A N 4.400 127.313 122.820 0.156 0.000 2.409 73 A HA 0.585 4.904 4.320 -0.001 0.000 0.262 73 A C 0.011 177.617 177.584 0.036 0.000 1.113 73 A CA -0.520 51.532 52.037 0.023 0.000 0.790 73 A CB -0.065 18.907 19.000 -0.048 0.000 1.046 73 A HN 0.697 nan 8.150 nan 0.000 0.496 74 I N 4.146 124.724 120.570 0.013 0.000 2.321 74 I HA 0.389 4.558 4.170 -0.001 0.000 0.291 74 I C 0.292 176.428 176.117 0.033 0.000 0.998 74 I CA -0.446 60.877 61.300 0.038 0.000 1.227 74 I CB 0.694 38.709 38.000 0.026 0.000 1.368 74 I HN 0.486 nan 8.210 nan 0.000 0.466 75 V N 4.439 124.395 119.914 0.070 0.000 2.815 75 V HA 0.713 4.833 4.120 -0.001 0.000 0.314 75 V C -0.863 175.336 176.094 0.175 0.000 1.064 75 V CA -0.639 61.671 62.300 0.016 0.000 0.952 75 V CB 3.239 34.977 31.823 -0.143 0.000 1.020 75 V HN 0.919 nan 8.190 nan 0.000 0.439 76 W N 1.090 122.244 121.300 -0.243 0.000 3.179 76 W HA 0.520 5.179 4.660 -0.002 0.000 0.372 76 W C -0.681 175.682 176.519 -0.260 0.000 1.137 76 W CA -1.091 56.169 57.345 -0.142 0.000 1.100 76 W CB 2.002 31.449 29.460 -0.021 0.000 1.503 76 W HN 0.609 nan 8.180 nan 0.000 0.601 77 K N 2.356 122.305 120.400 -0.752 0.000 2.485 77 K HA -0.095 4.225 4.320 -0.001 0.000 0.277 77 K C 0.123 176.584 176.600 -0.233 0.000 0.990 77 K CA 0.527 56.503 56.287 -0.517 0.000 0.994 77 K CB 0.481 32.597 32.500 -0.640 0.000 0.906 77 K HN 0.254 nan 8.250 nan 0.000 0.488 78 E N 1.248 121.341 120.200 -0.178 0.000 2.415 78 E HA 0.171 4.521 4.350 -0.001 0.000 0.263 78 E C -0.635 175.929 176.600 -0.060 0.000 0.995 78 E CA 0.148 56.483 56.400 -0.108 0.000 0.915 78 E CB 0.398 30.044 29.700 -0.089 0.000 0.951 78 E HN 0.632 nan 8.360 nan 0.000 0.449 79 A N 0.000 122.800 122.820 -0.033 0.000 2.254 79 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 79 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 79 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 79 A HN 0.000 nan 8.150 nan 0.000 0.486