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 2ok6_1_H DATA FIRST_RESID 61 DATA SEQUENCE SLNPDLANED EVNScDYWRH cAVDGFLcSc cGGTTTTcPP GSTPSPISXI DATA SEQUENCE GTcHNPHDGK DYLISYHDcc GKTAcGRcQc NTQTRERPGY EFFLHNDVNW DATA SEQUENCE cMANENSTFH cTTSVLVGLA 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 61 S HA 0.000 nan 4.470 nan 0.000 0.327 61 S C 0.000 174.674 174.600 0.123 0.000 1.055 61 S CA 0.000 58.126 58.200 -0.124 0.000 1.107 61 S CB 0.000 63.056 63.200 -0.239 0.000 0.593 62 L N 1.570 122.816 121.223 0.038 0.000 2.640 62 L HA 0.378 4.717 4.340 -0.000 0.000 0.230 62 L C -0.341 176.550 176.870 0.035 0.000 1.123 62 L CA 0.078 54.941 54.840 0.038 0.000 0.900 62 L CB 0.268 42.291 42.059 -0.059 0.000 1.146 62 L HN 0.214 nan 8.230 nan 0.000 0.484 63 N N 0.767 119.493 118.700 0.043 0.000 2.804 63 N HA 0.194 4.933 4.740 -0.000 0.000 0.251 63 N C -1.972 173.554 175.510 0.025 0.000 1.250 63 N CA -0.973 52.090 53.050 0.021 0.000 0.820 63 N CB 1.381 39.870 38.487 0.004 0.000 1.156 63 N HN -0.096 nan 8.380 nan 0.000 0.512 64 P HA -0.096 nan 4.420 nan 0.000 0.219 64 P C 0.480 177.747 177.300 -0.055 0.000 1.146 64 P CA 1.108 64.201 63.100 -0.013 0.000 0.808 64 P CB 0.560 32.237 31.700 -0.037 0.000 0.779 65 D N -0.505 119.876 120.400 -0.032 0.000 2.310 65 D HA -0.040 4.600 4.640 -0.000 0.000 0.212 65 D C 1.804 178.087 176.300 -0.029 0.000 0.965 65 D CA 0.778 54.759 54.000 -0.032 0.000 0.879 65 D CB -0.375 40.412 40.800 -0.022 0.000 0.921 65 D HN 0.281 nan 8.370 nan 0.000 0.510 66 L N -0.472 120.738 121.223 -0.023 0.000 2.567 66 L HA 0.297 4.637 4.340 -0.000 0.000 0.225 66 L C 1.162 178.017 176.870 -0.024 0.000 1.119 66 L CA -0.251 54.577 54.840 -0.020 0.000 0.871 66 L CB -0.088 41.963 42.059 -0.013 0.000 1.036 66 L HN -0.124 nan 8.230 nan 0.000 0.459 67 A N 0.357 123.155 122.820 -0.036 0.000 2.246 67 A HA 0.245 4.564 4.320 -0.000 0.000 0.291 67 A C -0.054 177.496 177.584 -0.056 0.000 1.103 67 A CA -0.422 51.589 52.037 -0.043 0.000 0.844 67 A CB 0.114 19.082 19.000 -0.054 0.000 1.136 67 A HN 0.265 nan 8.150 nan 0.000 0.500 68 N N -0.313 118.360 118.700 -0.046 0.000 2.452 68 N HA 0.359 5.099 4.740 -0.000 0.000 0.266 68 N C 1.244 176.709 175.510 -0.075 0.000 1.209 68 N CA 0.838 53.864 53.050 -0.040 0.000 0.929 68 N CB 0.806 39.287 38.487 -0.011 0.000 1.063 68 N HN 0.713 nan 8.380 nan 0.000 0.472 69 E N 2.525 122.687 120.200 -0.063 0.000 2.058 69 E HA -0.247 4.102 4.350 -0.000 0.000 0.194 69 E C 1.784 178.342 176.600 -0.071 0.000 0.997 69 E CA 2.240 58.595 56.400 -0.075 0.000 0.801 69 E CB -1.862 27.809 29.700 -0.048 0.000 0.746 69 E HN 0.869 nan 8.360 nan 0.000 0.450 70 D N 0.132 120.508 120.400 -0.039 0.000 2.182 70 D HA -0.200 4.440 4.640 -0.000 0.000 0.201 70 D C 1.967 178.257 176.300 -0.017 0.000 0.986 70 D CA 1.520 55.510 54.000 -0.018 0.000 0.847 70 D CB -0.467 40.334 40.800 0.001 0.000 0.942 70 D HN 0.692 nan 8.370 nan 0.000 0.467 71 E N -0.354 119.824 120.200 -0.036 0.000 2.028 71 E HA -0.114 4.235 4.350 -0.000 0.000 0.191 71 E C 2.515 179.008 176.600 -0.178 0.000 0.988 71 E CA 1.723 58.109 56.400 -0.022 0.000 0.799 71 E CB 0.042 29.752 29.700 0.016 0.000 0.755 71 E HN 0.547 nan 8.360 nan 0.000 0.447 72 V N -0.221 119.436 119.914 -0.429 0.000 2.667 72 V HA -0.071 4.049 4.120 -0.000 0.000 0.252 72 V C 1.096 177.088 176.094 -0.169 0.000 1.065 72 V CA 1.592 63.435 62.300 -0.762 0.000 1.083 72 V CB -0.427 30.964 31.823 -0.719 0.000 0.692 72 V HN 0.133 nan 8.190 nan 0.000 0.468 73 N N 1.216 119.872 118.700 -0.074 0.000 2.370 73 N HA 0.149 4.889 4.740 -0.000 0.000 0.198 73 N C 0.506 176.049 175.510 0.054 0.000 1.156 73 N CA 0.747 53.800 53.050 0.005 0.000 0.839 73 N CB 0.216 38.694 38.487 -0.015 0.000 0.989 73 N HN 0.622 nan 8.380 nan 0.000 0.468 74 S N -0.832 114.933 115.700 0.109 0.000 2.525 74 S HA 0.196 4.666 4.470 -0.000 0.000 0.290 74 S C 1.343 176.081 174.600 0.230 0.000 1.152 74 S CA -0.702 57.582 58.200 0.139 0.000 1.072 74 S CB 0.744 64.026 63.200 0.137 0.000 1.027 74 S HN 0.303 nan 8.310 nan 0.000 0.500 75 c N 2.619 121.312 118.600 0.154 0.000 2.422 75 c HA 0.008 4.578 4.570 -0.000 0.000 0.286 75 c C 1.620 175.831 174.090 0.202 0.000 1.412 75 c CA 0.267 56.690 56.329 0.157 0.000 1.786 75 c CB -1.197 41.357 42.510 0.074 0.000 1.835 75 c HN 0.802 nan 8.230 nan 0.000 0.533 76 D N -1.217 119.301 120.400 0.196 0.000 2.340 76 D HA 0.027 4.667 4.640 -0.000 0.000 0.220 76 D C 0.490 176.931 176.300 0.235 0.000 1.039 76 D CA -0.015 54.094 54.000 0.182 0.000 0.866 76 D CB -0.262 40.626 40.800 0.147 0.000 0.913 76 D HN 0.632 nan 8.370 nan 0.000 0.523 77 Y N 2.306 122.677 120.300 0.119 0.000 2.717 77 Y HA -0.161 4.388 4.550 -0.000 0.000 0.330 77 Y C 1.841 177.713 175.900 -0.047 0.000 1.217 77 Y CA -0.673 57.438 58.100 0.019 0.000 1.506 77 Y CB 0.585 38.958 38.460 -0.146 0.000 1.268 77 Y HN 0.100 nan 8.280 nan 0.000 0.561 78 W N 6.782 127.788 121.300 -0.489 0.000 2.331 78 W HA -0.253 4.407 4.660 0.000 0.000 0.291 78 W C 1.159 177.498 176.519 -0.299 0.000 1.214 78 W CA 1.572 58.726 57.345 -0.318 0.000 1.228 78 W CB -0.539 28.757 29.460 -0.273 0.000 1.135 78 W HN 0.691 nan 8.180 nan 0.000 0.537 79 R N -0.001 119.583 120.500 -1.526 0.000 2.313 79 R HA -0.004 4.336 4.340 -0.000 0.000 0.199 79 R C 0.795 176.903 176.300 -0.320 0.000 0.958 79 R CA 0.825 56.200 56.100 -1.208 0.000 1.047 79 R CB -0.971 28.331 30.300 -1.664 0.000 0.955 79 R HN 0.077 nan 8.270 nan 0.000 0.481 80 H N 0.696 119.715 119.070 -0.086 0.000 2.660 80 H HA 0.096 4.652 4.556 -0.000 0.000 0.310 80 H C 1.262 176.633 175.328 0.072 0.000 1.080 80 H CA -0.799 55.313 56.048 0.106 0.000 1.145 80 H CB 0.067 29.893 29.762 0.108 0.000 1.432 80 H HN 0.451 nan 8.280 nan 0.000 0.542 81 c N -1.117 117.610 118.600 0.212 0.000 2.481 81 c HA 0.457 5.027 4.570 -0.000 0.000 0.275 81 c C 1.735 175.853 174.090 0.047 0.000 1.419 81 c CA 0.351 56.765 56.329 0.142 0.000 1.773 81 c CB -0.717 41.899 42.510 0.176 0.000 1.862 81 c HN 0.480 nan 8.230 nan 0.000 0.530 82 A N 0.310 123.081 122.820 -0.082 0.000 2.674 82 A HA 0.600 4.920 4.320 -0.000 0.000 0.286 82 A C -0.147 177.017 177.584 -0.699 0.000 0.980 82 A CA -0.065 51.793 52.037 -0.298 0.000 1.028 82 A CB -0.111 18.807 19.000 -0.138 0.000 1.199 82 A HN 0.312 nan 8.150 nan 0.000 0.499 83 V N 1.383 120.972 119.914 -0.542 0.000 2.461 83 V HA 0.278 4.398 4.120 -0.000 0.000 0.275 83 V C -0.422 175.497 176.094 -0.293 0.000 1.047 83 V CA -0.119 61.903 62.300 -0.463 0.000 0.955 83 V CB 1.330 33.001 31.823 -0.253 0.000 0.988 83 V HN 0.528 nan 8.190 nan 0.000 0.471 84 D N 3.855 124.080 120.400 -0.292 0.000 2.462 84 D HA 0.638 5.278 4.640 -0.000 0.000 0.249 84 D C 0.113 176.219 176.300 -0.323 0.000 1.117 84 D CA 0.514 54.343 54.000 -0.285 0.000 0.900 84 D CB 0.804 41.424 40.800 -0.301 0.000 1.039 84 D HN 0.799 nan 8.370 nan 0.000 0.516 85 G N 1.279 109.893 108.800 -0.311 0.000 2.333 85 G HA2 0.233 4.192 3.960 -0.000 0.000 0.288 85 G HA3 0.233 4.192 3.960 -0.000 0.000 0.288 85 G C -1.523 173.185 174.900 -0.320 0.000 1.286 85 G CA -0.974 43.947 45.100 -0.299 0.000 0.865 85 G HN 0.168 nan 8.290 nan 0.000 0.506 86 F N 0.843 120.892 119.950 0.165 0.000 2.415 86 F HA 0.561 5.088 4.527 -0.000 0.000 0.348 86 F C 0.932 176.689 175.800 -0.071 0.000 1.119 86 F CA -0.806 57.188 58.000 -0.009 0.000 1.069 86 F CB 1.605 40.550 39.000 -0.090 0.000 1.124 86 F HN 0.138 nan 8.300 nan 0.000 0.472 87 L N 3.359 124.614 121.223 0.052 0.000 2.477 87 L HA -0.018 4.322 4.340 -0.000 0.000 0.272 87 L C 0.893 177.746 176.870 -0.029 0.000 1.157 87 L CA -0.385 54.417 54.840 -0.063 0.000 0.889 87 L CB 0.368 42.334 42.059 -0.156 0.000 1.158 87 L HN 0.943 nan 8.230 nan 0.000 0.473 88 c N 0.604 119.192 118.600 -0.020 0.000 2.410 88 c HA -0.162 4.407 4.570 -0.000 0.000 0.281 88 c C 2.786 176.866 174.090 -0.016 0.000 1.318 88 c CA 1.229 57.545 56.329 -0.021 0.000 1.776 88 c CB -0.969 41.551 42.510 0.016 0.000 1.942 88 c HN 1.035 nan 8.230 nan 0.000 0.508 89 S N -1.115 114.579 115.700 -0.011 0.000 2.507 89 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 89 S C 1.169 175.756 174.600 -0.023 0.000 0.988 89 S CA 1.381 59.574 58.200 -0.012 0.000 0.944 89 S CB -0.718 62.479 63.200 -0.006 0.000 0.762 89 S HN 0.710 nan 8.310 nan 0.000 0.526 90 c N 0.313 118.895 118.600 -0.030 0.000 2.791 90 c HA 0.421 4.991 4.570 -0.000 0.000 0.270 90 c C 1.491 175.552 174.090 -0.049 0.000 1.257 90 c CA -0.697 55.612 56.329 -0.034 0.000 1.699 90 c CB -1.682 40.812 42.510 -0.028 0.000 1.904 90 c HN 0.689 nan 8.230 nan 0.000 0.603 91 c N 0.592 119.161 118.600 -0.051 0.000 2.994 91 c HA 0.497 5.066 4.570 -0.000 0.000 0.284 91 c C 1.863 175.956 174.090 0.005 0.000 1.404 91 c CA 0.470 56.762 56.329 -0.061 0.000 1.775 91 c CB -1.342 41.077 42.510 -0.152 0.000 2.458 91 c HN 0.777 nan 8.230 nan 0.000 0.593 92 G N 0.654 109.452 108.800 -0.002 0.000 2.176 92 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.232 92 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.232 92 G C 0.330 175.236 174.900 0.010 0.000 0.986 92 G CA 0.144 45.248 45.100 0.007 0.000 0.643 92 G HN 0.786 nan 8.290 nan 0.000 0.522 93 G N -1.118 107.689 108.800 0.011 0.000 2.990 93 G HA2 0.932 4.891 3.960 -0.000 0.000 0.208 93 G HA3 0.932 4.891 3.960 -0.000 0.000 0.208 93 G C 0.135 175.036 174.900 0.002 0.000 1.334 93 G CA 0.879 45.986 45.100 0.011 0.000 1.024 93 G HN 1.411 nan 8.290 nan 0.000 0.574 94 T N -4.921 109.636 114.554 0.005 0.000 2.742 94 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 94 T C 1.206 175.917 174.700 0.018 0.000 1.025 94 T CA 0.436 62.536 62.100 0.001 0.000 1.020 94 T CB 1.068 69.932 68.868 -0.007 0.000 1.317 94 T HN 0.247 nan 8.240 nan 0.000 0.538 95 T N 1.254 115.823 114.554 0.024 0.000 2.849 95 T HA -0.027 4.323 4.350 -0.000 0.000 0.270 95 T C 1.533 176.260 174.700 0.046 0.000 1.066 95 T CA 1.974 64.111 62.100 0.062 0.000 1.130 95 T CB -0.645 68.258 68.868 0.058 0.000 0.864 95 T HN 0.973 nan 8.240 nan 0.000 0.481 96 T N -0.414 114.151 114.554 0.017 0.000 3.231 96 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 96 T C 0.192 174.889 174.700 -0.005 0.000 1.001 96 T CA -0.417 61.684 62.100 0.002 0.000 0.920 96 T CB 0.173 69.032 68.868 -0.014 0.000 1.140 96 T HN 0.381 nan 8.240 nan 0.000 0.525 97 T N -0.717 113.840 114.554 0.005 0.000 2.952 97 T HA 0.566 4.915 4.350 -0.000 0.000 0.305 97 T C -0.186 174.524 174.700 0.016 0.000 1.064 97 T CA -0.665 61.436 62.100 0.002 0.000 1.008 97 T CB 0.724 69.590 68.868 -0.003 0.000 1.078 97 T HN 0.226 nan 8.240 nan 0.000 0.459 98 c N 4.433 123.044 118.600 0.019 0.000 2.644 98 c HA 0.431 5.001 4.570 -0.000 0.000 0.417 98 c C -1.758 172.351 174.090 0.032 0.000 1.304 98 c CA -0.573 55.778 56.329 0.037 0.000 2.035 98 c CB -0.323 42.208 42.510 0.035 0.000 2.673 98 c HN 0.711 nan 8.230 nan 0.000 0.602 99 P HA 0.088 nan 4.420 nan 0.000 0.267 99 P C -2.453 174.846 177.300 -0.002 0.000 1.201 99 P CA -0.471 62.658 63.100 0.047 0.000 0.775 99 P CB -0.307 31.478 31.700 0.142 0.000 0.854 100 P HA -0.013 nan 4.420 nan 0.000 0.261 100 P C 0.959 178.217 177.300 -0.069 0.000 1.173 100 P CA 1.649 64.728 63.100 -0.035 0.000 0.760 100 P CB -0.066 31.616 31.700 -0.031 0.000 0.783 101 G N 1.750 110.512 108.800 -0.064 0.000 2.162 101 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.260 101 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.260 101 G C 0.156 174.989 174.900 -0.112 0.000 0.976 101 G CA 0.270 45.322 45.100 -0.081 0.000 0.655 101 G HN 0.819 nan 8.290 nan 0.000 0.533 102 S N -0.733 114.904 115.700 -0.105 0.000 2.532 102 S HA 0.806 5.276 4.470 -0.000 0.000 0.301 102 S C -0.363 174.224 174.600 -0.021 0.000 1.083 102 S CA 0.050 58.193 58.200 -0.095 0.000 1.025 102 S CB 2.556 65.680 63.200 -0.127 0.000 1.056 102 S HN 0.534 nan 8.310 nan 0.000 0.494 103 T N 4.067 118.624 114.554 0.005 0.000 2.779 103 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 103 T C -2.777 171.957 174.700 0.057 0.000 0.987 103 T CA -1.332 60.783 62.100 0.025 0.000 0.966 103 T CB 1.299 70.184 68.868 0.029 0.000 0.933 103 T HN 0.464 nan 8.240 nan 0.000 0.442 104 P HA 0.132 nan 4.420 nan 0.000 0.269 104 P C -0.198 177.173 177.300 0.119 0.000 1.209 104 P CA -0.435 62.709 63.100 0.073 0.000 0.776 104 P CB 0.316 32.021 31.700 0.007 0.000 0.876 105 S N 2.788 118.608 115.700 0.201 0.000 2.545 105 S HA 0.294 4.764 4.470 -0.000 0.000 0.275 105 S C -1.572 173.205 174.600 0.295 0.000 1.299 105 S CA -1.010 57.340 58.200 0.250 0.000 1.048 105 S CB 0.508 63.892 63.200 0.307 0.000 0.938 105 S HN 0.362 nan 8.310 nan 0.000 0.496 106 P HA 0.138 nan 4.420 nan 0.000 0.231 106 P C 0.489 177.929 177.300 0.234 0.000 1.168 106 P CA 0.400 63.619 63.100 0.198 0.000 0.779 106 P CB -0.231 31.551 31.700 0.136 0.000 0.844 107 I N -2.995 117.704 120.570 0.215 0.000 3.023 107 I HA 0.744 4.914 4.170 -0.000 0.000 0.312 107 I C -0.352 175.665 176.117 -0.167 0.000 1.056 107 I CA -1.199 60.151 61.300 0.084 0.000 1.033 107 I CB 2.336 40.499 38.000 0.271 0.000 1.233 107 I HN -0.177 nan 8.210 nan 0.000 0.462 111 G N 2.941 111.880 108.800 0.231 0.000 2.454 111 G HA2 0.743 4.703 3.960 -0.000 0.000 0.329 111 G HA3 0.743 4.703 3.960 -0.000 0.000 0.329 111 G C -1.011 173.986 174.900 0.161 0.000 1.177 111 G CA -0.402 44.868 45.100 0.284 0.000 0.951 111 G HN 0.430 nan 8.290 nan 0.000 0.485 112 T N 0.263 114.913 114.554 0.159 0.000 2.772 112 T HA 0.457 4.807 4.350 -0.000 0.000 0.288 112 T C -0.543 174.281 174.700 0.206 0.000 0.994 112 T CA -0.189 62.004 62.100 0.155 0.000 0.951 112 T CB 0.586 69.521 68.868 0.113 0.000 0.933 112 T HN 0.564 nan 8.240 nan 0.000 0.447 113 c N 2.728 121.500 118.600 0.286 0.000 2.507 113 c HA 0.529 5.099 4.570 -0.000 0.000 0.319 113 c C 0.155 174.518 174.090 0.455 0.000 1.208 113 c CA -1.003 55.551 56.329 0.376 0.000 1.619 113 c CB 0.383 43.133 42.510 0.400 0.000 2.230 113 c HN 0.995 nan 8.230 nan 0.000 0.492 114 H N 2.300 121.525 119.070 0.257 0.000 2.527 114 H HA 0.342 4.897 4.556 -0.001 0.000 0.321 114 H C 0.028 175.336 175.328 -0.033 0.000 1.087 114 H CA 0.404 56.510 56.048 0.097 0.000 1.337 114 H CB 0.557 30.339 29.762 0.033 0.000 1.440 114 H HN 0.647 nan 8.280 nan 0.000 0.490 115 N N 6.567 124.703 118.700 -0.940 0.000 2.462 115 N HA 0.134 4.874 4.740 -0.000 0.000 0.242 115 N C -2.074 172.833 175.510 -1.006 0.000 1.010 115 N CA -2.439 49.795 53.050 -1.359 0.000 0.939 115 N CB 1.373 38.883 38.487 -1.628 0.000 1.127 115 N HN 0.481 nan 8.380 nan 0.000 0.509 116 P HA -0.026 nan 4.420 nan 0.000 0.229 116 P C 0.298 177.361 177.300 -0.396 0.000 1.160 116 P CA 1.027 63.887 63.100 -0.401 0.000 0.777 116 P CB 0.404 31.936 31.700 -0.280 0.000 0.814 117 H N 0.895 119.773 119.070 -0.320 0.000 2.372 117 H HA -0.066 4.489 4.556 -0.001 0.000 0.301 117 H C 1.577 176.797 175.328 -0.180 0.000 1.065 117 H CA 1.958 57.886 56.048 -0.200 0.000 1.364 117 H CB -0.264 29.386 29.762 -0.186 0.000 1.406 117 H HN 0.263 nan 8.280 nan 0.000 0.521 118 D N -1.479 118.842 120.400 -0.132 0.000 2.433 118 D HA 0.107 4.747 4.640 -0.000 0.000 0.211 118 D C 1.615 177.841 176.300 -0.124 0.000 1.114 118 D CA 0.592 54.534 54.000 -0.098 0.000 0.837 118 D CB 0.127 40.888 40.800 -0.065 0.000 0.984 118 D HN 0.389 nan 8.370 nan 0.000 0.505 119 G N 0.538 109.205 108.800 -0.223 0.000 2.162 119 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.260 119 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.260 119 G C 0.168 175.001 174.900 -0.112 0.000 0.976 119 G CA 0.562 45.581 45.100 -0.135 0.000 0.655 119 G HN 0.506 nan 8.290 nan 0.000 0.533 120 K N 0.203 120.460 120.400 -0.238 0.000 2.139 120 K HA 0.578 4.898 4.320 -0.000 0.000 0.243 120 K C -0.928 175.493 176.600 -0.297 0.000 0.983 120 K CA -0.905 55.239 56.287 -0.237 0.000 0.890 120 K CB 1.055 33.367 32.500 -0.313 0.000 1.090 120 K HN 0.059 nan 8.250 nan 0.000 0.445 121 D N 0.815 121.035 120.400 -0.300 0.000 2.256 121 D HA 0.302 4.941 4.640 -0.000 0.000 0.246 121 D C -1.030 175.074 176.300 -0.327 0.000 1.042 121 D CA -0.177 53.751 54.000 -0.120 0.000 0.841 121 D CB 1.141 41.952 40.800 0.018 0.000 1.223 121 D HN 0.297 nan 8.370 nan 0.000 0.470 122 Y N 0.251 120.622 120.300 0.117 0.000 2.462 122 Y HA 0.360 4.910 4.550 -0.000 0.000 0.346 122 Y C 0.214 176.187 175.900 0.122 0.000 0.976 122 Y CA -0.976 57.210 58.100 0.144 0.000 1.044 122 Y CB 1.670 40.300 38.460 0.283 0.000 1.230 122 Y HN 0.085 nan 8.280 nan 0.000 0.455 123 L N 4.868 126.211 121.223 0.201 0.000 2.360 123 L HA 0.292 4.632 4.340 -0.000 0.000 0.276 123 L C -0.751 176.151 176.870 0.053 0.000 1.121 123 L CA -0.164 54.736 54.840 0.100 0.000 0.845 123 L CB 0.202 42.291 42.059 0.050 0.000 1.143 123 L HN 0.411 nan 8.230 nan 0.000 0.452 124 I N 2.469 123.005 120.570 -0.056 0.000 2.465 124 I HA 0.238 4.407 4.170 -0.000 0.000 0.291 124 I C 0.053 175.904 176.117 -0.443 0.000 1.014 124 I CA -0.221 60.913 61.300 -0.276 0.000 1.093 124 I CB 1.754 39.496 38.000 -0.430 0.000 1.267 124 I HN 0.443 nan 8.210 nan 0.000 0.431 125 S N 6.000 121.460 115.700 -0.400 0.000 2.433 125 S HA 0.486 4.956 4.470 -0.000 0.000 0.310 125 S C -0.879 173.476 174.600 -0.409 0.000 1.097 125 S CA -0.334 57.660 58.200 -0.344 0.000 1.103 125 S CB 0.161 63.291 63.200 -0.117 0.000 0.992 125 S HN 0.340 nan 8.310 nan 0.000 0.469 126 Y N 5.306 125.514 120.300 -0.153 0.000 2.821 126 Y HA 0.266 4.816 4.550 -0.000 0.000 0.331 126 Y C 1.176 177.007 175.900 -0.115 0.000 1.251 126 Y CA -0.708 57.348 58.100 -0.072 0.000 1.494 126 Y CB -0.016 38.414 38.460 -0.050 0.000 1.493 126 Y HN 0.601 nan 8.280 nan 0.000 0.496 127 H N 1.386 120.503 119.070 0.079 0.000 2.707 127 H HA 0.083 4.638 4.556 -0.001 0.000 0.359 127 H C -0.388 175.049 175.328 0.181 0.000 1.113 127 H CA 0.140 56.248 56.048 0.100 0.000 1.422 127 H CB 1.047 30.840 29.762 0.051 0.000 1.443 127 H HN 0.507 nan 8.280 nan 0.000 0.591 128 D N 0.881 121.488 120.400 0.345 0.000 2.387 128 D HA 0.227 4.867 4.640 -0.000 0.000 0.255 128 D C -0.214 176.227 176.300 0.235 0.000 1.081 128 D CA -0.241 53.960 54.000 0.335 0.000 0.994 128 D CB 1.366 42.439 40.800 0.454 0.000 1.127 128 D HN 0.397 nan 8.370 nan 0.000 0.513 129 c N 0.868 119.562 118.600 0.156 0.000 2.382 129 c HA 0.689 5.259 4.570 -0.000 0.000 0.327 129 c C 0.128 174.275 174.090 0.095 0.000 1.250 129 c CA -0.635 55.763 56.329 0.115 0.000 1.707 129 c CB 0.207 42.784 42.510 0.111 0.000 2.272 129 c HN 0.547 nan 8.230 nan 0.000 0.506 130 c N 0.719 119.373 118.600 0.089 0.000 2.971 130 c HA 0.892 5.461 4.570 -0.000 0.000 0.310 130 c C 1.044 175.152 174.090 0.031 0.000 1.285 130 c CA 0.412 56.794 56.329 0.089 0.000 1.593 130 c CB 0.910 43.497 42.510 0.128 0.000 2.076 130 c HN 1.300 nan 8.230 nan 0.000 0.472 131 G N 1.362 110.182 108.800 0.033 0.000 2.141 131 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.242 131 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.242 131 G C -0.412 174.453 174.900 -0.057 0.000 0.982 131 G CA 0.299 45.398 45.100 -0.001 0.000 0.662 131 G HN 0.746 nan 8.290 nan 0.000 0.527 132 K N 0.349 120.695 120.400 -0.090 0.000 2.477 132 K HA 0.591 4.911 4.320 -0.000 0.000 0.255 132 K C 0.692 177.288 176.600 -0.006 0.000 0.952 132 K CA -0.260 55.934 56.287 -0.155 0.000 0.826 132 K CB 1.728 33.931 32.500 -0.495 0.000 1.331 132 K HN 0.253 nan 8.250 nan 0.000 0.437 133 T N -1.046 113.521 114.554 0.022 0.000 2.748 133 T HA 0.272 4.622 4.350 -0.000 0.000 0.304 133 T C 0.565 175.346 174.700 0.136 0.000 1.041 133 T CA -0.856 61.291 62.100 0.078 0.000 1.033 133 T CB 0.615 69.507 68.868 0.040 0.000 0.995 133 T HN 0.605 nan 8.240 nan 0.000 0.536 134 A N 0.172 123.042 122.820 0.083 0.000 2.566 134 A HA 0.165 4.485 4.320 -0.000 0.000 0.245 134 A C 1.863 179.259 177.584 -0.313 0.000 1.056 134 A CA -0.096 51.935 52.037 -0.010 0.000 0.757 134 A CB -0.863 18.210 19.000 0.121 0.000 0.979 134 A HN 1.176 nan 8.150 nan 0.000 0.508 135 c N 2.533 120.736 118.600 -0.661 0.000 2.429 135 c HA 0.213 4.783 4.570 -0.000 0.000 0.277 135 c C 2.214 175.823 174.090 -0.803 0.000 1.262 135 c CA 1.640 57.542 56.329 -0.713 0.000 1.733 135 c CB -1.562 40.440 42.510 -0.848 0.000 2.010 135 c HN 2.168 nan 8.230 nan 0.000 0.483 136 G N 0.284 108.095 108.800 -1.648 0.000 2.179 136 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.260 136 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.260 136 G C 0.101 174.711 174.900 -0.485 0.000 0.977 136 G CA 0.506 44.968 45.100 -1.064 0.000 0.641 136 G HN 0.702 nan 8.290 nan 0.000 0.533 137 R N -1.455 118.807 120.500 -0.395 0.000 2.589 137 R HA 0.624 4.964 4.340 -0.000 0.000 0.293 137 R C 0.925 177.279 176.300 0.091 0.000 0.963 137 R CA -0.030 56.018 56.100 -0.087 0.000 0.905 137 R CB 1.255 31.490 30.300 -0.108 0.000 1.144 137 R HN 0.658 nan 8.270 nan 0.000 0.459 138 c N 1.943 120.599 118.600 0.093 0.000 3.896 138 c HA -0.142 4.428 4.570 -0.000 0.000 0.300 138 c C 0.558 174.738 174.090 0.149 0.000 1.322 138 c CA 0.409 56.792 56.329 0.091 0.000 2.130 138 c CB -2.385 40.147 42.510 0.036 0.000 1.363 138 c HN 0.783 nan 8.230 nan 0.000 0.642 139 Q N -0.121 119.805 119.800 0.210 0.000 2.297 139 Q HA 0.429 4.769 4.340 -0.000 0.000 0.267 139 Q C 0.023 176.014 176.000 -0.016 0.000 1.006 139 Q CA 0.339 56.197 55.803 0.092 0.000 0.896 139 Q CB 0.481 29.281 28.738 0.103 0.000 1.186 139 Q HN 0.815 nan 8.270 nan 0.000 0.392 140 c N 3.528 122.073 118.600 -0.092 0.000 2.614 140 c HA 0.499 5.068 4.570 -0.000 0.000 0.320 140 c C 0.061 174.072 174.090 -0.131 0.000 1.200 140 c CA -0.825 55.453 56.329 -0.085 0.000 1.700 140 c CB 1.459 43.921 42.510 -0.080 0.000 2.275 140 c HN 0.971 nan 8.230 nan 0.000 0.492 141 N N 0.860 119.501 118.700 -0.100 0.000 2.664 141 N HA 0.191 4.931 4.740 -0.000 0.000 0.287 141 N C -0.418 175.039 175.510 -0.088 0.000 1.869 141 N CA -0.027 52.953 53.050 -0.117 0.000 0.832 141 N CB 0.531 38.953 38.487 -0.107 0.000 1.293 141 N HN 0.877 nan 8.380 nan 0.000 0.498 142 T N -1.585 112.916 114.554 -0.088 0.000 2.922 142 T HA 0.401 4.751 4.350 -0.000 0.000 0.285 142 T C 0.414 175.069 174.700 -0.076 0.000 1.005 142 T CA -0.445 61.624 62.100 -0.053 0.000 1.061 142 T CB 1.814 70.672 68.868 -0.017 0.000 1.007 142 T HN 0.075 nan 8.240 nan 0.000 0.502 143 Q N 0.399 120.177 119.800 -0.036 0.000 2.055 143 Q HA 0.176 4.516 4.340 -0.000 0.000 0.226 143 Q C -0.236 175.765 176.000 0.002 0.000 0.805 143 Q CA -0.184 55.600 55.803 -0.033 0.000 1.072 143 Q CB 0.824 29.546 28.738 -0.028 0.000 1.219 143 Q HN 0.781 nan 8.270 nan 0.000 0.451 144 T N 1.675 116.242 114.554 0.023 0.000 2.829 144 T HA 0.097 4.447 4.350 -0.000 0.000 0.293 144 T C 0.797 175.533 174.700 0.059 0.000 0.970 144 T CA 0.303 62.434 62.100 0.050 0.000 1.168 144 T CB 0.252 69.168 68.868 0.081 0.000 0.911 144 T HN 0.350 nan 8.240 nan 0.000 0.535 145 R N -0.067 120.465 120.500 0.053 0.000 3.994 145 R HA -0.150 4.190 4.340 -0.000 0.000 0.403 145 R C 0.388 176.720 176.300 0.053 0.000 1.126 145 R CA 0.870 57.004 56.100 0.057 0.000 1.143 145 R CB -0.847 29.498 30.300 0.074 0.000 1.695 145 R HN 0.660 nan 8.270 nan 0.000 0.555 146 E N 1.773 121.996 120.200 0.038 0.000 2.373 146 E HA 0.088 4.438 4.350 -0.000 0.000 0.267 146 E C -0.240 176.379 176.600 0.031 0.000 1.032 146 E CA 0.414 56.834 56.400 0.034 0.000 0.889 146 E CB 0.589 30.291 29.700 0.004 0.000 0.984 146 E HN 0.052 nan 8.360 nan 0.000 0.425 147 R N 3.494 124.014 120.500 0.033 0.000 2.854 147 R HA 0.504 4.844 4.340 -0.000 0.000 0.271 147 R C -2.301 173.920 176.300 -0.132 0.000 0.994 147 R CA -2.223 53.849 56.100 -0.047 0.000 0.945 147 R CB 0.850 31.114 30.300 -0.060 0.000 1.194 147 R HN 0.404 nan 8.270 nan 0.000 0.476 148 P HA 0.082 nan 4.420 nan 0.000 0.275 148 P C 0.812 177.542 177.300 -0.950 0.000 1.270 148 P CA -0.136 62.526 63.100 -0.730 0.000 0.791 148 P CB 0.325 31.614 31.700 -0.685 0.000 1.089 149 G N -0.570 107.624 108.800 -1.010 0.000 2.535 149 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.218 149 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.218 149 G C 0.837 175.688 174.900 -0.082 0.000 1.122 149 G CA 0.528 45.372 45.100 -0.426 0.000 0.769 149 G HN 0.640 nan 8.290 nan 0.000 0.549 150 Y N -0.465 119.808 120.300 -0.044 0.000 2.578 150 Y HA 0.388 4.938 4.550 -0.000 0.000 0.297 150 Y C 0.750 176.686 175.900 0.060 0.000 1.176 150 Y CA -0.573 57.528 58.100 0.001 0.000 1.315 150 Y CB -0.090 38.358 38.460 -0.020 0.000 1.031 150 Y HN 0.198 nan 8.280 nan 0.000 0.524 151 E N 0.332 120.479 120.200 -0.088 0.000 3.167 151 E HA 0.112 4.462 4.350 -0.000 0.000 0.212 151 E C -0.196 176.483 176.600 0.131 0.000 1.143 151 E CA -0.443 56.002 56.400 0.075 0.000 1.002 151 E CB -0.077 29.634 29.700 0.019 0.000 1.315 151 E HN 0.266 nan 8.360 nan 0.000 0.422 152 F N 0.443 120.397 119.950 0.006 0.000 2.171 152 F HA -0.109 4.417 4.527 -0.001 0.000 0.300 152 F C 1.101 176.910 175.800 0.015 0.000 1.090 152 F CA 1.242 59.203 58.000 -0.064 0.000 1.293 152 F CB 0.099 38.960 39.000 -0.232 0.000 1.013 152 F HN 0.319 nan 8.300 nan 0.000 0.486 153 F N -0.420 119.640 119.950 0.185 0.000 2.811 153 F HA 0.092 4.619 4.527 -0.000 0.000 0.301 153 F C 1.448 177.217 175.800 -0.052 0.000 1.151 153 F CA 0.309 58.279 58.000 -0.050 0.000 1.412 153 F CB -0.365 38.575 39.000 -0.099 0.000 1.113 153 F HN -0.110 nan 8.300 nan 0.000 0.579 154 L N -1.096 120.216 121.223 0.148 0.000 2.667 154 L HA 0.123 4.463 4.340 -0.000 0.000 0.232 154 L C 0.393 177.340 176.870 0.128 0.000 1.138 154 L CA 0.098 55.005 54.840 0.112 0.000 0.921 154 L CB -0.202 41.913 42.059 0.093 0.000 1.180 154 L HN 0.170 nan 8.230 nan 0.000 0.487 155 H N 1.233 120.311 119.070 0.014 0.000 2.459 155 H HA 0.162 4.718 4.556 -0.000 0.000 0.332 155 H C -0.051 175.294 175.328 0.029 0.000 1.094 155 H CA -0.392 55.631 56.048 -0.041 0.000 1.224 155 H CB 1.448 31.126 29.762 -0.140 0.000 1.449 155 H HN 0.133 nan 8.280 nan 0.000 0.484 156 N N 2.997 121.441 118.700 -0.426 0.000 2.200 156 N HA -0.031 4.709 4.740 -0.000 0.000 0.224 156 N C -0.737 174.428 175.510 -0.575 0.000 1.179 156 N CA -0.348 52.483 53.050 -0.364 0.000 0.877 156 N CB 0.390 38.749 38.487 -0.214 0.000 1.072 156 N HN 0.461 nan 8.380 nan 0.000 0.519 157 D N 0.529 120.354 120.400 -0.958 0.000 2.358 157 D HA 0.079 4.719 4.640 -0.000 0.000 0.224 157 D C 0.411 176.376 176.300 -0.559 0.000 1.123 157 D CA 0.082 53.711 54.000 -0.618 0.000 0.833 157 D CB 0.864 41.463 40.800 -0.335 0.000 0.946 157 D HN 0.328 nan 8.370 nan 0.000 0.505 158 V N -1.671 117.800 119.914 -0.740 0.000 2.919 158 V HA 0.505 4.625 4.120 -0.000 0.000 0.316 158 V C -0.032 175.569 176.094 -0.822 0.000 1.077 158 V CA -1.283 60.598 62.300 -0.699 0.000 0.977 158 V CB 2.082 33.432 31.823 -0.788 0.000 1.039 158 V HN -0.234 nan 8.190 nan 0.000 0.441 159 N N 1.785 120.119 118.700 -0.609 0.000 2.402 159 N HA 0.234 4.974 4.740 -0.000 0.000 0.252 159 N C 0.032 175.306 175.510 -0.392 0.000 1.118 159 N CA -0.337 52.449 53.050 -0.440 0.000 0.945 159 N CB 0.283 38.637 38.487 -0.223 0.000 1.147 159 N HN 0.882 nan 8.380 nan 0.000 0.495 160 W N 2.110 123.365 121.300 -0.075 0.000 2.961 160 W HA 0.071 4.731 4.660 -0.000 0.000 0.240 160 W C 1.359 177.933 176.519 0.090 0.000 1.305 160 W CA -0.466 56.876 57.345 -0.005 0.000 1.465 160 W CB 0.140 29.586 29.460 -0.022 0.000 1.135 160 W HN 0.554 nan 8.180 nan 0.000 0.688 161 c N 1.048 119.813 118.600 0.275 0.000 2.576 161 c HA -0.066 4.504 4.570 -0.000 0.000 0.267 161 c C 2.647 176.838 174.090 0.169 0.000 1.364 161 c CA 0.334 56.808 56.329 0.243 0.000 1.723 161 c CB -1.816 40.849 42.510 0.259 0.000 1.778 161 c HN 0.514 nan 8.230 nan 0.000 0.572 162 M N 0.173 119.848 119.600 0.125 0.000 2.358 162 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 162 M C 1.635 178.002 176.300 0.112 0.000 1.064 162 M CA 2.264 57.611 55.300 0.078 0.000 1.093 162 M CB -0.369 32.242 32.600 0.019 0.000 1.401 162 M HN 0.208 nan 8.290 nan 0.000 0.440 163 A N 0.371 123.286 122.820 0.159 0.000 2.390 163 A HA 0.316 4.635 4.320 -0.000 0.000 0.232 163 A C 0.294 177.955 177.584 0.129 0.000 1.233 163 A CA -0.576 51.550 52.037 0.148 0.000 0.907 163 A CB -0.259 18.853 19.000 0.187 0.000 0.967 163 A HN 0.552 nan 8.150 nan 0.000 0.512 164 N N 0.104 118.881 118.700 0.129 0.000 2.399 164 N HA 0.003 4.743 4.740 -0.000 0.000 0.250 164 N C 0.790 176.349 175.510 0.081 0.000 1.272 164 N CA 0.036 53.151 53.050 0.108 0.000 0.928 164 N CB 0.705 39.261 38.487 0.116 0.000 1.158 164 N HN 0.476 nan 8.380 nan 0.000 0.463 165 E N 0.632 120.872 120.200 0.066 0.000 2.085 165 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 165 E C 0.070 176.698 176.600 0.047 0.000 0.994 165 E CA 1.062 57.492 56.400 0.050 0.000 0.801 165 E CB 0.209 29.932 29.700 0.040 0.000 0.743 165 E HN 0.412 nan 8.360 nan 0.000 0.453 166 N N -0.445 118.285 118.700 0.051 0.000 2.399 166 N HA 0.032 4.772 4.740 -0.000 0.000 0.280 166 N C -0.192 175.361 175.510 0.071 0.000 1.008 166 N CA 0.055 53.135 53.050 0.050 0.000 0.894 166 N CB 1.725 40.233 38.487 0.035 0.000 1.273 166 N HN 0.002 nan 8.380 nan 0.000 0.486 167 S N 1.007 116.752 115.700 0.075 0.000 2.593 167 S HA 0.021 4.491 4.470 -0.000 0.000 0.217 167 S C 0.518 175.191 174.600 0.122 0.000 0.966 167 S CA -0.166 58.093 58.200 0.098 0.000 0.914 167 S CB -0.302 62.945 63.200 0.078 0.000 0.776 167 S HN 0.475 nan 8.310 nan 0.000 0.523 168 T N 3.778 118.396 114.554 0.106 0.000 2.867 168 T HA 0.186 4.535 4.350 -0.000 0.000 0.297 168 T C -0.508 174.307 174.700 0.192 0.000 0.989 168 T CA -0.070 62.108 62.100 0.130 0.000 1.159 168 T CB -0.169 68.750 68.868 0.086 0.000 0.928 168 T HN 0.379 nan 8.240 nan 0.000 0.538 169 F N 3.604 123.612 119.950 0.097 0.000 2.420 169 F HA 0.340 4.866 4.527 -0.001 0.000 0.352 169 F C 0.918 176.843 175.800 0.208 0.000 1.108 169 F CA -0.623 57.455 58.000 0.130 0.000 1.162 169 F CB 0.774 39.825 39.000 0.085 0.000 1.118 169 F HN 0.726 nan 8.300 nan 0.000 0.510 170 H N 4.922 123.568 119.070 -0.707 0.000 2.368 170 H HA 0.294 4.849 4.556 -0.001 0.000 0.311 170 H C -0.101 174.786 175.328 -0.736 0.000 1.042 170 H CA 1.174 56.891 56.048 -0.552 0.000 1.377 170 H CB 0.457 30.062 29.762 -0.261 0.000 1.473 170 H HN 0.709 nan 8.280 nan 0.000 0.593 171 c N -1.622 116.434 118.600 -0.907 0.000 3.306 171 c HA 0.713 5.283 4.570 -0.000 0.000 0.335 171 c C -0.777 173.260 174.090 -0.088 0.000 1.382 171 c CA -0.734 55.312 56.329 -0.473 0.000 1.254 171 c CB 1.394 43.720 42.510 -0.306 0.000 1.555 171 c HN 0.393 nan 8.230 nan 0.000 0.463 172 T N 2.037 116.682 114.554 0.150 0.000 2.829 172 T HA 0.760 5.109 4.350 -0.000 0.000 0.280 172 T C 0.181 174.976 174.700 0.159 0.000 0.999 172 T CA -0.035 62.212 62.100 0.244 0.000 0.983 172 T CB 1.577 70.591 68.868 0.243 0.000 0.968 172 T HN 1.152 nan 8.240 nan 0.000 0.446 173 T N -0.389 114.286 114.554 0.201 0.000 2.944 173 T HA 0.670 5.020 4.350 -0.000 0.000 0.284 173 T C -0.269 174.570 174.700 0.232 0.000 1.010 173 T CA -0.861 61.343 62.100 0.173 0.000 1.025 173 T CB 1.217 70.166 68.868 0.136 0.000 1.079 173 T HN 0.316 nan 8.240 nan 0.000 0.516 174 S N 1.215 117.020 115.700 0.176 0.000 2.542 174 S HA 0.455 4.925 4.470 -0.000 0.000 0.245 174 S C -0.503 174.046 174.600 -0.084 0.000 1.325 174 S CA -0.743 57.487 58.200 0.050 0.000 1.176 174 S CB 0.618 63.995 63.200 0.296 0.000 1.045 174 S HN 0.689 nan 8.310 nan 0.000 0.481 175 V N 3.959 123.797 119.914 -0.127 0.000 2.383 175 V HA 0.333 4.452 4.120 -0.000 0.000 0.275 175 V C 0.198 176.222 176.094 -0.117 0.000 1.036 175 V CA -0.733 61.523 62.300 -0.074 0.000 0.889 175 V CB 1.241 33.071 31.823 0.012 0.000 0.985 175 V HN 0.773 nan 8.190 nan 0.000 0.459 176 L N 5.567 126.733 121.223 -0.095 0.000 2.361 176 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 176 L C 0.883 177.751 176.870 -0.004 0.000 1.113 176 L CA 0.371 55.174 54.840 -0.061 0.000 0.849 176 L CB 1.199 43.221 42.059 -0.063 0.000 1.155 176 L HN 0.541 nan 8.230 nan 0.000 0.452 177 V N 4.521 124.449 119.914 0.024 0.000 2.492 177 V HA 0.450 4.570 4.120 -0.000 0.000 0.241 177 V C 1.070 177.211 176.094 0.078 0.000 1.041 177 V CA 0.984 63.304 62.300 0.035 0.000 1.057 177 V CB -0.254 31.578 31.823 0.015 0.000 0.711 177 V HN 1.019 nan 8.190 nan 0.000 0.468 178 G N -1.172 107.718 108.800 0.150 0.000 2.345 178 G HA2 0.241 4.200 3.960 -0.000 0.000 0.285 178 G HA3 0.241 4.200 3.960 -0.000 0.000 0.285 178 G C -1.477 173.542 174.900 0.199 0.000 1.297 178 G CA -0.947 44.268 45.100 0.192 0.000 0.875 178 G HN 0.100 nan 8.290 nan 0.000 0.506 179 L N 1.078 122.324 121.223 0.039 0.000 2.456 179 L HA 0.483 4.823 4.340 -0.000 0.000 0.272 179 L C 1.463 178.277 176.870 -0.093 0.000 1.189 179 L CA 0.030 54.757 54.840 -0.188 0.000 0.846 179 L CB 0.778 42.712 42.059 -0.209 0.000 1.111 179 L HN 0.931 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.750 122.820 -0.117 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 180 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486