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 2hj4_1_H DATA FIRST_RESID 59 DATA SEQUENCE HISLNPDLAN EDEVNScDYW RHcAVDGFLc SccGGTTTTc PPGSTPSPIS DATA SEQUENCE XIGTcHNPHD GKDYLISYHD ccGKTAcGRc QcNTQTRERP GYEFFLHNDV DATA SEQUENCE NWcMANENST FHcTTSVLVG LA 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 59 H HA 0.000 nan 4.556 nan 0.000 0.296 59 H C 0.000 175.322 175.328 -0.010 0.000 0.993 59 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 59 H CB 0.000 29.762 29.762 -0.000 0.000 1.292 60 I N 2.236 122.797 120.570 -0.015 0.000 2.394 60 I HA -0.153 4.016 4.170 -0.001 0.000 0.251 60 I C 2.573 178.687 176.117 -0.004 0.000 1.136 60 I CA 2.023 63.316 61.300 -0.013 0.000 1.425 60 I CB 0.071 38.057 38.000 -0.023 0.000 1.079 60 I HN 0.612 nan 8.210 nan 0.000 0.425 61 S N 0.228 115.909 115.700 -0.032 0.000 2.555 61 S HA -0.023 4.447 4.470 -0.001 0.000 0.230 61 S C 1.682 176.383 174.600 0.167 0.000 0.978 61 S CA 0.459 58.662 58.200 0.004 0.000 0.934 61 S CB -0.443 62.673 63.200 -0.139 0.000 0.766 61 S HN 0.491 nan 8.310 nan 0.000 0.533 62 L N 0.739 122.002 121.223 0.066 0.000 2.558 62 L HA 0.288 4.627 4.340 -0.001 0.000 0.225 62 L C 0.607 177.521 176.870 0.072 0.000 1.128 62 L CA 0.065 54.945 54.840 0.067 0.000 0.868 62 L CB -0.338 41.692 42.059 -0.048 0.000 1.006 62 L HN 0.275 nan 8.230 nan 0.000 0.454 63 N N 0.674 119.419 118.700 0.075 0.000 2.626 63 N HA 0.191 4.931 4.740 -0.001 0.000 0.242 63 N C -1.822 173.727 175.510 0.065 0.000 1.005 63 N CA -1.930 51.150 53.050 0.050 0.000 0.905 63 N CB 1.537 40.037 38.487 0.022 0.000 1.128 63 N HN -0.166 nan 8.380 nan 0.000 0.512 64 P HA -0.044 nan 4.420 nan 0.000 0.220 64 P C 0.303 177.583 177.300 -0.032 0.000 1.148 64 P CA 0.873 63.992 63.100 0.032 0.000 0.803 64 P CB 0.597 32.310 31.700 0.023 0.000 0.782 65 D N -0.290 120.102 120.400 -0.014 0.000 2.263 65 D HA -0.051 4.588 4.640 -0.001 0.000 0.208 65 D C 1.883 178.170 176.300 -0.022 0.000 0.971 65 D CA 0.806 54.793 54.000 -0.022 0.000 0.867 65 D CB -0.300 40.492 40.800 -0.013 0.000 0.929 65 D HN 0.288 nan 8.370 nan 0.000 0.492 66 L N -0.209 121.006 121.223 -0.014 0.000 2.477 66 L HA 0.231 4.570 4.340 -0.001 0.000 0.220 66 L C 1.225 178.081 176.870 -0.023 0.000 1.106 66 L CA -0.189 54.643 54.840 -0.014 0.000 0.851 66 L CB -0.158 41.897 42.059 -0.007 0.000 0.994 66 L HN -0.134 nan 8.230 nan 0.000 0.462 67 A N 0.958 123.758 122.820 -0.034 0.000 2.332 67 A HA 0.202 4.522 4.320 -0.001 0.000 0.258 67 A C 0.161 177.708 177.584 -0.061 0.000 1.087 67 A CA -0.350 51.659 52.037 -0.048 0.000 0.802 67 A CB 0.085 19.043 19.000 -0.070 0.000 1.042 67 A HN 0.345 nan 8.150 nan 0.000 0.489 68 N N 0.412 119.082 118.700 -0.050 0.000 2.458 68 N HA 0.298 5.037 4.740 -0.001 0.000 0.258 68 N C 1.047 176.513 175.510 -0.073 0.000 1.219 68 N CA 1.026 54.049 53.050 -0.045 0.000 0.902 68 N CB 0.746 39.219 38.487 -0.023 0.000 1.076 68 N HN 0.714 nan 8.380 nan 0.000 0.455 69 E N 2.521 122.685 120.200 -0.061 0.000 2.118 69 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 69 E C 1.137 177.697 176.600 -0.067 0.000 0.992 69 E CA 1.864 58.222 56.400 -0.071 0.000 0.804 69 E CB -0.869 28.803 29.700 -0.046 0.000 0.741 69 E HN 0.834 nan 8.360 nan 0.000 0.458 70 D N -0.075 120.300 120.400 -0.041 0.000 2.178 70 D HA -0.144 4.495 4.640 -0.001 0.000 0.201 70 D C 1.847 178.133 176.300 -0.023 0.000 0.980 70 D CA 1.298 55.285 54.000 -0.022 0.000 0.842 70 D CB -0.212 40.586 40.800 -0.004 0.000 0.948 70 D HN 0.696 nan 8.370 nan 0.000 0.472 71 E N 0.351 120.522 120.200 -0.049 0.000 2.046 71 E HA -0.106 4.244 4.350 -0.001 0.000 0.190 71 E C 2.029 178.512 176.600 -0.196 0.000 0.982 71 E CA 0.622 56.995 56.400 -0.046 0.000 0.800 71 E CB 0.287 29.972 29.700 -0.025 0.000 0.756 71 E HN 0.017 nan 8.360 nan 0.000 0.449 72 V N 1.994 121.662 119.914 -0.410 0.000 2.667 72 V HA -0.148 3.972 4.120 -0.001 0.000 0.252 72 V C 1.437 177.432 176.094 -0.165 0.000 1.065 72 V CA 1.248 63.125 62.300 -0.704 0.000 1.083 72 V CB -0.416 31.049 31.823 -0.597 0.000 0.692 72 V HN 0.233 nan 8.190 nan 0.000 0.468 73 N N 0.037 118.693 118.700 -0.073 0.000 2.461 73 N HA 0.028 4.767 4.740 -0.001 0.000 0.188 73 N C 0.750 176.293 175.510 0.055 0.000 1.134 73 N CA 0.293 53.347 53.050 0.006 0.000 0.878 73 N CB 0.155 38.634 38.487 -0.013 0.000 0.972 73 N HN 0.386 nan 8.380 nan 0.000 0.456 74 S N -0.626 115.132 115.700 0.097 0.000 2.554 74 S HA 0.160 4.630 4.470 -0.001 0.000 0.278 74 S C 1.406 176.146 174.600 0.232 0.000 1.242 74 S CA -0.710 57.570 58.200 0.134 0.000 1.051 74 S CB 0.701 63.979 63.200 0.129 0.000 0.986 74 S HN 0.309 nan 8.310 nan 0.000 0.502 75 c N 2.708 121.405 118.600 0.161 0.000 2.422 75 c HA 0.014 4.584 4.570 -0.001 0.000 0.286 75 c C 1.595 175.811 174.090 0.209 0.000 1.412 75 c CA 0.208 56.637 56.329 0.167 0.000 1.786 75 c CB -1.262 41.295 42.510 0.079 0.000 1.835 75 c HN 0.801 nan 8.230 nan 0.000 0.533 76 D N -1.185 119.334 120.400 0.198 0.000 2.340 76 D HA 0.043 4.683 4.640 -0.001 0.000 0.220 76 D C 0.487 176.922 176.300 0.224 0.000 1.039 76 D CA -0.062 54.045 54.000 0.179 0.000 0.866 76 D CB -0.359 40.526 40.800 0.142 0.000 0.913 76 D HN 0.623 nan 8.370 nan 0.000 0.523 77 Y N 2.112 122.472 120.300 0.100 0.000 2.810 77 Y HA -0.171 4.379 4.550 -0.001 0.000 0.332 77 Y C 1.821 177.655 175.900 -0.110 0.000 1.243 77 Y CA -0.596 57.494 58.100 -0.017 0.000 1.537 77 Y CB 0.590 38.931 38.460 -0.197 0.000 1.265 77 Y HN 0.112 nan 8.280 nan 0.000 0.572 78 W N 6.663 127.652 121.300 -0.517 0.000 2.363 78 W HA -0.226 4.434 4.660 -0.001 0.000 0.296 78 W C 1.329 177.660 176.519 -0.313 0.000 1.212 78 W CA 1.439 58.586 57.345 -0.331 0.000 1.260 78 W CB -0.608 28.674 29.460 -0.297 0.000 1.131 78 W HN 0.680 nan 8.180 nan 0.000 0.530 79 R N 0.216 119.683 120.500 -1.721 0.000 2.316 79 R HA -0.067 4.273 4.340 -0.001 0.000 0.202 79 R C 0.982 177.079 176.300 -0.338 0.000 1.029 79 R CA 1.220 56.570 56.100 -1.250 0.000 1.018 79 R CB -1.061 28.272 30.300 -1.612 0.000 0.888 79 R HN 0.123 nan 8.270 nan 0.000 0.471 80 H N 0.606 119.617 119.070 -0.099 0.000 2.567 80 H HA 0.084 4.639 4.556 -0.001 0.000 0.294 80 H C 1.459 176.816 175.328 0.048 0.000 1.050 80 H CA -0.523 55.575 56.048 0.084 0.000 1.168 80 H CB -0.100 29.713 29.762 0.084 0.000 1.422 80 H HN 0.466 nan 8.280 nan 0.000 0.562 81 c N -0.730 117.983 118.600 0.187 0.000 2.437 81 c HA 0.361 4.930 4.570 -0.001 0.000 0.283 81 c C 1.839 175.939 174.090 0.016 0.000 1.424 81 c CA 0.415 56.816 56.329 0.119 0.000 1.782 81 c CB -0.821 41.783 42.510 0.157 0.000 1.833 81 c HN 0.479 nan 8.230 nan 0.000 0.532 82 A N 0.105 122.839 122.820 -0.144 0.000 2.610 82 A HA 0.591 4.911 4.320 -0.001 0.000 0.290 82 A C -0.002 177.109 177.584 -0.787 0.000 1.001 82 A CA -0.061 51.743 52.037 -0.388 0.000 1.004 82 A CB -0.092 18.764 19.000 -0.241 0.000 1.220 82 A HN 0.322 nan 8.150 nan 0.000 0.507 83 V N 1.471 121.027 119.914 -0.597 0.000 2.488 83 V HA 0.263 4.382 4.120 -0.001 0.000 0.277 83 V C -0.483 175.433 176.094 -0.297 0.000 1.046 83 V CA -0.006 62.013 62.300 -0.468 0.000 0.986 83 V CB 1.291 32.973 31.823 -0.235 0.000 0.989 83 V HN 0.461 nan 8.190 nan 0.000 0.475 84 D N 3.646 123.872 120.400 -0.290 0.000 2.375 84 D HA 0.626 5.266 4.640 -0.001 0.000 0.259 84 D C 0.053 176.169 176.300 -0.307 0.000 1.235 84 D CA 0.565 54.403 54.000 -0.270 0.000 0.924 84 D CB 1.172 41.809 40.800 -0.272 0.000 1.143 84 D HN 0.799 nan 8.370 nan 0.000 0.529 85 G N 1.257 109.876 108.800 -0.303 0.000 2.345 85 G HA2 0.171 4.131 3.960 -0.001 0.000 0.285 85 G HA3 0.171 4.131 3.960 -0.001 0.000 0.285 85 G C -1.482 173.194 174.900 -0.374 0.000 1.297 85 G CA -0.956 43.934 45.100 -0.349 0.000 0.875 85 G HN 0.164 nan 8.290 nan 0.000 0.506 86 F N 0.914 120.946 119.950 0.137 0.000 2.410 86 F HA 0.556 5.083 4.527 -0.000 0.000 0.349 86 F C 1.044 176.795 175.800 -0.082 0.000 1.117 86 F CA -0.792 57.190 58.000 -0.031 0.000 1.104 86 F CB 1.407 40.334 39.000 -0.123 0.000 1.122 86 F HN 0.150 nan 8.300 nan 0.000 0.483 87 L N 3.438 124.684 121.223 0.038 0.000 2.477 87 L HA -0.021 4.318 4.340 -0.001 0.000 0.272 87 L C 0.884 177.737 176.870 -0.028 0.000 1.157 87 L CA -0.406 54.397 54.840 -0.062 0.000 0.889 87 L CB 0.311 42.285 42.059 -0.141 0.000 1.158 87 L HN 0.946 nan 8.230 nan 0.000 0.473 88 c N 0.594 119.182 118.600 -0.019 0.000 2.410 88 c HA -0.168 4.401 4.570 -0.001 0.000 0.281 88 c C 2.809 176.891 174.090 -0.012 0.000 1.318 88 c CA 1.193 57.510 56.329 -0.019 0.000 1.776 88 c CB -1.028 41.493 42.510 0.019 0.000 1.942 88 c HN 1.042 nan 8.230 nan 0.000 0.508 89 S N -0.808 114.887 115.700 -0.008 0.000 2.447 89 S HA -0.142 4.327 4.470 -0.001 0.000 0.233 89 S C 1.262 175.851 174.600 -0.019 0.000 1.006 89 S CA 1.613 59.808 58.200 -0.009 0.000 0.957 89 S CB -0.777 62.421 63.200 -0.004 0.000 0.773 89 S HN 0.713 nan 8.310 nan 0.000 0.507 90 c N 0.461 119.046 118.600 -0.025 0.000 2.697 90 c HA 0.400 4.969 4.570 -0.001 0.000 0.267 90 c C 1.532 175.596 174.090 -0.043 0.000 1.278 90 c CA -0.698 55.614 56.329 -0.030 0.000 1.708 90 c CB -1.745 40.750 42.510 -0.025 0.000 1.860 90 c HN 0.687 nan 8.230 nan 0.000 0.589 91 c N 0.544 119.117 118.600 -0.045 0.000 2.994 91 c HA 0.502 5.072 4.570 -0.001 0.000 0.284 91 c C 1.866 175.963 174.090 0.011 0.000 1.404 91 c CA 0.405 56.702 56.329 -0.052 0.000 1.775 91 c CB -1.368 41.056 42.510 -0.145 0.000 2.458 91 c HN 0.767 nan 8.230 nan 0.000 0.593 92 G N 0.760 109.561 108.800 0.002 0.000 2.175 92 G HA2 -0.073 3.887 3.960 -0.001 0.000 0.244 92 G HA3 -0.073 3.887 3.960 -0.001 0.000 0.244 92 G C 0.383 175.292 174.900 0.014 0.000 0.982 92 G CA 0.175 45.281 45.100 0.010 0.000 0.641 92 G HN 0.781 nan 8.290 nan 0.000 0.527 93 G N -0.988 107.822 108.800 0.017 0.000 2.736 93 G HA2 0.897 4.857 3.960 -0.001 0.000 0.229 93 G HA3 0.897 4.857 3.960 -0.001 0.000 0.229 93 G C 0.241 175.145 174.900 0.006 0.000 1.380 93 G CA 0.945 46.056 45.100 0.017 0.000 1.040 93 G HN 1.453 nan 8.290 nan 0.000 0.568 94 T N -5.175 109.385 114.554 0.010 0.000 2.716 94 T HA 0.428 4.778 4.350 -0.001 0.000 0.286 94 T C 1.188 175.900 174.700 0.021 0.000 1.052 94 T CA 0.406 62.509 62.100 0.005 0.000 1.024 94 T CB 1.058 69.925 68.868 -0.002 0.000 1.349 94 T HN 0.216 nan 8.240 nan 0.000 0.525 95 T N 1.376 115.946 114.554 0.027 0.000 2.822 95 T HA -0.034 4.316 4.350 -0.001 0.000 0.270 95 T C 1.484 176.214 174.700 0.050 0.000 1.064 95 T CA 2.133 64.272 62.100 0.064 0.000 1.131 95 T CB -0.655 68.253 68.868 0.068 0.000 0.858 95 T HN 0.982 nan 8.240 nan 0.000 0.483 96 T N -0.422 114.145 114.554 0.022 0.000 3.337 96 T HA 0.324 4.674 4.350 -0.001 0.000 0.299 96 T C 0.076 174.775 174.700 -0.001 0.000 0.998 96 T CA -0.465 61.639 62.100 0.006 0.000 0.948 96 T CB 0.185 69.047 68.868 -0.010 0.000 1.170 96 T HN 0.355 nan 8.240 nan 0.000 0.508 97 T N -0.736 113.824 114.554 0.010 0.000 2.952 97 T HA 0.576 4.926 4.350 -0.001 0.000 0.305 97 T C -0.138 174.576 174.700 0.022 0.000 1.064 97 T CA -0.658 61.446 62.100 0.007 0.000 1.008 97 T CB 0.737 69.606 68.868 0.002 0.000 1.078 97 T HN 0.237 nan 8.240 nan 0.000 0.459 98 c N 4.202 122.818 118.600 0.027 0.000 2.652 98 c HA 0.438 5.008 4.570 -0.001 0.000 0.412 98 c C -1.745 172.370 174.090 0.042 0.000 1.294 98 c CA -0.573 55.785 56.329 0.048 0.000 2.127 98 c CB -0.295 42.243 42.510 0.047 0.000 2.691 98 c HN 0.711 nan 8.230 nan 0.000 0.615 99 P HA 0.103 nan 4.420 nan 0.000 0.267 99 P C -2.456 174.851 177.300 0.011 0.000 1.201 99 P CA -0.470 62.666 63.100 0.060 0.000 0.775 99 P CB -0.282 31.512 31.700 0.158 0.000 0.854 100 P HA 0.004 nan 4.420 nan 0.000 0.264 100 P C 0.939 178.204 177.300 -0.057 0.000 1.183 100 P CA 1.443 64.527 63.100 -0.026 0.000 0.763 100 P CB -0.017 31.669 31.700 -0.022 0.000 0.807 101 G N 1.708 110.476 108.800 -0.054 0.000 2.155 101 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.257 101 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.257 101 G C 0.151 174.987 174.900 -0.107 0.000 0.983 101 G CA 0.327 45.382 45.100 -0.074 0.000 0.676 101 G HN 0.817 nan 8.290 nan 0.000 0.528 102 S N -0.812 114.830 115.700 -0.098 0.000 2.532 102 S HA 0.808 5.277 4.470 -0.001 0.000 0.301 102 S C -0.330 174.263 174.600 -0.011 0.000 1.083 102 S CA -0.013 58.135 58.200 -0.088 0.000 1.025 102 S CB 2.538 65.670 63.200 -0.114 0.000 1.056 102 S HN 0.507 nan 8.310 nan 0.000 0.494 103 T N 3.927 118.489 114.554 0.014 0.000 2.794 103 T HA 0.561 4.911 4.350 -0.001 0.000 0.280 103 T C -2.772 171.970 174.700 0.070 0.000 0.987 103 T CA -1.353 60.768 62.100 0.036 0.000 0.993 103 T CB 1.270 70.160 68.868 0.037 0.000 0.939 103 T HN 0.459 nan 8.240 nan 0.000 0.449 104 P HA 0.158 nan 4.420 nan 0.000 0.271 104 P C -0.251 177.132 177.300 0.138 0.000 1.218 104 P CA -0.514 62.640 63.100 0.091 0.000 0.780 104 P CB 0.315 32.033 31.700 0.031 0.000 0.901 105 S N 2.957 118.787 115.700 0.218 0.000 2.528 105 S HA 0.252 4.721 4.470 -0.001 0.000 0.277 105 S C -1.531 173.257 174.600 0.314 0.000 1.297 105 S CA -0.933 57.425 58.200 0.262 0.000 1.052 105 S CB 0.335 63.718 63.200 0.306 0.000 0.917 105 S HN 0.366 nan 8.310 nan 0.000 0.492 106 P HA 0.135 nan 4.420 nan 0.000 0.233 106 P C 0.434 177.871 177.300 0.229 0.000 1.167 106 P CA 0.403 63.628 63.100 0.208 0.000 0.770 106 P CB -0.267 31.518 31.700 0.142 0.000 0.837 107 I N -3.239 117.455 120.570 0.206 0.000 2.957 107 I HA 0.755 4.925 4.170 -0.001 0.000 0.310 107 I C -0.429 175.587 176.117 -0.169 0.000 1.063 107 I CA -1.215 60.132 61.300 0.078 0.000 1.033 107 I CB 2.442 40.612 38.000 0.283 0.000 1.230 107 I HN -0.189 nan 8.210 nan 0.000 0.447 111 G N 2.109 111.033 108.800 0.208 0.000 2.537 111 G HA2 0.803 4.762 3.960 -0.001 0.000 0.308 111 G HA3 0.803 4.762 3.960 -0.001 0.000 0.308 111 G C -0.897 174.096 174.900 0.155 0.000 1.237 111 G CA -0.707 44.556 45.100 0.272 0.000 0.968 111 G HN 0.870 nan 8.290 nan 0.000 0.481 112 T N -2.279 112.368 114.554 0.155 0.000 2.792 112 T HA 0.574 4.924 4.350 -0.001 0.000 0.280 112 T C -0.527 174.292 174.700 0.198 0.000 0.990 112 T CA -0.666 61.525 62.100 0.152 0.000 0.960 112 T CB 0.913 69.846 68.868 0.107 0.000 0.939 112 T HN 0.554 nan 8.240 nan 0.000 0.439 113 c N 2.519 121.283 118.600 0.273 0.000 2.563 113 c HA 0.603 5.173 4.570 -0.001 0.000 0.314 113 c C -0.038 174.302 174.090 0.416 0.000 1.199 113 c CA -0.907 55.629 56.329 0.345 0.000 1.564 113 c CB 0.590 43.321 42.510 0.368 0.000 2.173 113 c HN 1.107 nan 8.230 nan 0.000 0.485 114 H N 2.253 121.460 119.070 0.228 0.000 2.646 114 H HA 0.302 4.858 4.556 -0.001 0.000 0.325 114 H C 0.145 175.476 175.328 0.006 0.000 1.075 114 H CA 0.561 56.664 56.048 0.092 0.000 1.421 114 H CB 0.543 30.317 29.762 0.020 0.000 1.461 114 H HN 0.637 nan 8.280 nan 0.000 0.525 115 N N 6.547 124.771 118.700 -0.793 0.000 2.437 115 N HA 0.111 4.851 4.740 -0.001 0.000 0.243 115 N C -2.066 172.881 175.510 -0.938 0.000 1.041 115 N CA -2.350 49.962 53.050 -1.231 0.000 0.940 115 N CB 1.251 38.833 38.487 -1.509 0.000 1.133 115 N HN 0.489 nan 8.380 nan 0.000 0.506 116 P HA -0.010 nan 4.420 nan 0.000 0.236 116 P C 0.172 177.217 177.300 -0.425 0.000 1.177 116 P CA 0.983 63.844 63.100 -0.399 0.000 0.773 116 P CB 0.353 31.868 31.700 -0.309 0.000 0.878 117 H N 0.793 119.691 119.070 -0.287 0.000 2.384 117 H HA -0.036 4.520 4.556 -0.001 0.000 0.300 117 H C 1.456 176.677 175.328 -0.179 0.000 1.057 117 H CA 1.650 57.583 56.048 -0.191 0.000 1.370 117 H CB -0.199 29.451 29.762 -0.187 0.000 1.417 117 H HN 0.228 nan 8.280 nan 0.000 0.527 118 D N -0.920 119.391 120.400 -0.147 0.000 2.398 118 D HA 0.103 4.743 4.640 -0.001 0.000 0.210 118 D C 1.643 177.856 176.300 -0.146 0.000 1.094 118 D CA 0.484 54.416 54.000 -0.113 0.000 0.839 118 D CB 0.049 40.802 40.800 -0.077 0.000 0.963 118 D HN 0.400 nan 8.370 nan 0.000 0.506 119 G N 0.475 109.132 108.800 -0.239 0.000 2.196 119 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.268 119 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.268 119 G C 0.216 174.983 174.900 -0.222 0.000 0.975 119 G CA 0.735 45.724 45.100 -0.185 0.000 0.648 119 G HN 0.509 nan 8.290 nan 0.000 0.538 120 K N 0.295 120.504 120.400 -0.319 0.000 2.095 120 K HA 0.552 4.872 4.320 -0.001 0.000 0.252 120 K C -0.875 175.455 176.600 -0.450 0.000 0.977 120 K CA -0.854 55.225 56.287 -0.347 0.000 0.900 120 K CB 0.836 33.080 32.500 -0.427 0.000 1.060 120 K HN 0.039 nan 8.250 nan 0.000 0.449 121 D N 0.704 120.868 120.400 -0.393 0.000 2.192 121 D HA 0.320 4.960 4.640 -0.001 0.000 0.246 121 D C -1.084 174.984 176.300 -0.387 0.000 1.042 121 D CA -0.109 53.774 54.000 -0.194 0.000 0.847 121 D CB 0.839 41.631 40.800 -0.012 0.000 1.186 121 D HN 0.262 nan 8.370 nan 0.000 0.461 122 Y N 0.368 120.722 120.300 0.090 0.000 2.512 122 Y HA 0.401 4.950 4.550 -0.001 0.000 0.348 122 Y C -0.355 175.611 175.900 0.109 0.000 0.990 122 Y CA -1.184 56.988 58.100 0.121 0.000 1.033 122 Y CB 1.606 40.213 38.460 0.246 0.000 1.259 122 Y HN 0.153 nan 8.280 nan 0.000 0.461 123 L N 4.330 125.682 121.223 0.215 0.000 2.281 123 L HA 0.404 4.744 4.340 -0.001 0.000 0.285 123 L C -1.065 175.834 176.870 0.047 0.000 1.074 123 L CA -0.002 54.898 54.840 0.100 0.000 0.817 123 L CB 0.063 42.154 42.059 0.054 0.000 1.168 123 L HN 0.384 nan 8.230 nan 0.000 0.434 124 I N 3.257 123.789 120.570 -0.064 0.000 2.433 124 I HA 0.309 4.479 4.170 -0.001 0.000 0.292 124 I C 0.012 175.846 176.117 -0.471 0.000 1.001 124 I CA -0.400 60.728 61.300 -0.287 0.000 1.119 124 I CB 1.640 39.383 38.000 -0.430 0.000 1.289 124 I HN 0.442 nan 8.210 nan 0.000 0.438 125 S N 5.538 120.991 115.700 -0.411 0.000 2.429 125 S HA 0.476 4.946 4.470 -0.001 0.000 0.302 125 S C -0.728 173.621 174.600 -0.419 0.000 1.115 125 S CA -0.320 57.670 58.200 -0.350 0.000 1.095 125 S CB 0.184 63.334 63.200 -0.083 0.000 0.987 125 S HN 0.339 nan 8.310 nan 0.000 0.474 126 Y N 4.897 125.112 120.300 -0.143 0.000 2.812 126 Y HA 0.245 4.794 4.550 -0.001 0.000 0.354 126 Y C 1.101 176.950 175.900 -0.085 0.000 1.276 126 Y CA -0.674 57.386 58.100 -0.068 0.000 1.639 126 Y CB -0.109 38.313 38.460 -0.064 0.000 1.741 126 Y HN 0.599 nan 8.280 nan 0.000 0.479 127 H N 1.315 120.425 119.070 0.067 0.000 2.848 127 H HA 0.041 4.597 4.556 -0.001 0.000 0.341 127 H C -0.341 175.090 175.328 0.172 0.000 1.060 127 H CA 0.216 56.321 56.048 0.094 0.000 1.444 127 H CB 0.935 30.726 29.762 0.048 0.000 1.446 127 H HN 0.486 nan 8.280 nan 0.000 0.583 128 D N 1.492 122.089 120.400 0.329 0.000 2.332 128 D HA 0.207 4.846 4.640 -0.001 0.000 0.252 128 D C -0.151 176.300 176.300 0.251 0.000 1.050 128 D CA -0.230 53.972 54.000 0.337 0.000 0.970 128 D CB 1.362 42.436 40.800 0.458 0.000 1.141 128 D HN 0.409 nan 8.370 nan 0.000 0.485 129 c N 1.022 119.734 118.600 0.188 0.000 2.382 129 c HA 0.667 5.237 4.570 -0.001 0.000 0.327 129 c C 0.212 174.381 174.090 0.132 0.000 1.250 129 c CA -0.664 55.752 56.329 0.145 0.000 1.707 129 c CB 0.178 42.772 42.510 0.139 0.000 2.272 129 c HN 0.564 nan 8.230 nan 0.000 0.506 130 c N 0.682 119.350 118.600 0.113 0.000 3.044 130 c HA 0.907 5.477 4.570 -0.001 0.000 0.315 130 c C 1.156 175.268 174.090 0.037 0.000 1.320 130 c CA 0.464 56.857 56.329 0.105 0.000 1.582 130 c CB 0.875 43.467 42.510 0.137 0.000 2.039 130 c HN 1.288 nan 8.230 nan 0.000 0.466 131 G N 1.095 109.916 108.800 0.036 0.000 2.159 131 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.256 131 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.256 131 G C -0.357 174.508 174.900 -0.058 0.000 0.977 131 G CA 0.406 45.505 45.100 -0.002 0.000 0.652 131 G HN 0.746 nan 8.290 nan 0.000 0.531 132 K N 0.342 120.684 120.400 -0.097 0.000 2.443 132 K HA 0.598 4.918 4.320 -0.001 0.000 0.251 132 K C 0.649 177.241 176.600 -0.014 0.000 0.972 132 K CA -0.260 55.933 56.287 -0.157 0.000 0.833 132 K CB 1.655 33.858 32.500 -0.495 0.000 1.317 132 K HN 0.247 nan 8.250 nan 0.000 0.441 133 T N -1.074 113.489 114.554 0.015 0.000 2.802 133 T HA 0.260 4.609 4.350 -0.001 0.000 0.305 133 T C 0.545 175.315 174.700 0.117 0.000 1.053 133 T CA -0.860 61.279 62.100 0.065 0.000 1.058 133 T CB 0.626 69.512 68.868 0.029 0.000 0.988 133 T HN 0.606 nan 8.240 nan 0.000 0.539 134 A N 0.452 123.306 122.820 0.056 0.000 2.561 134 A HA 0.154 4.474 4.320 -0.001 0.000 0.251 134 A C 1.878 179.284 177.584 -0.296 0.000 1.062 134 A CA -0.095 51.916 52.037 -0.042 0.000 0.761 134 A CB -0.939 18.106 19.000 0.076 0.000 0.986 134 A HN 1.183 nan 8.150 nan 0.000 0.510 135 c N 2.629 120.890 118.600 -0.565 0.000 2.413 135 c HA 0.148 4.717 4.570 -0.001 0.000 0.276 135 c C 2.301 175.952 174.090 -0.732 0.000 1.248 135 c CA 1.783 57.732 56.329 -0.633 0.000 1.742 135 c CB -1.552 40.503 42.510 -0.758 0.000 2.017 135 c HN 2.169 nan 8.230 nan 0.000 0.481 136 G N 0.165 108.057 108.800 -1.514 0.000 2.205 136 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.261 136 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.261 136 G C 0.163 174.717 174.900 -0.577 0.000 0.980 136 G CA 0.563 44.985 45.100 -1.130 0.000 0.632 136 G HN 0.706 nan 8.290 nan 0.000 0.533 137 R N -1.415 118.837 120.500 -0.414 0.000 2.604 137 R HA 0.633 4.972 4.340 -0.001 0.000 0.287 137 R C 0.995 177.345 176.300 0.084 0.000 0.970 137 R CA 0.002 56.043 56.100 -0.097 0.000 0.946 137 R CB 1.159 31.397 30.300 -0.103 0.000 1.127 137 R HN 0.652 nan 8.270 nan 0.000 0.473 138 c N 1.880 120.530 118.600 0.083 0.000 3.899 138 c HA -0.142 4.428 4.570 -0.001 0.000 0.297 138 c C 0.535 174.715 174.090 0.150 0.000 1.371 138 c CA 0.437 56.818 56.329 0.087 0.000 2.088 138 c CB -2.412 40.119 42.510 0.035 0.000 1.346 138 c HN 0.770 nan 8.230 nan 0.000 0.658 139 Q N -0.091 119.844 119.800 0.225 0.000 2.289 139 Q HA 0.418 4.757 4.340 -0.001 0.000 0.273 139 Q C -0.041 175.957 176.000 -0.003 0.000 1.029 139 Q CA 0.351 56.233 55.803 0.131 0.000 0.896 139 Q CB 0.461 29.303 28.738 0.174 0.000 1.182 139 Q HN 0.807 nan 8.270 nan 0.000 0.385 140 c N 3.837 122.384 118.600 -0.089 0.000 2.707 140 c HA 0.575 5.144 4.570 -0.001 0.000 0.313 140 c C -0.345 173.672 174.090 -0.121 0.000 1.209 140 c CA -0.886 55.395 56.329 -0.079 0.000 1.635 140 c CB 1.612 44.075 42.510 -0.079 0.000 2.206 140 c HN 0.925 nan 8.230 nan 0.000 0.485 141 N N 1.166 119.812 118.700 -0.088 0.000 2.653 141 N HA 0.362 5.101 4.740 -0.001 0.000 0.261 141 N C -1.319 174.148 175.510 -0.072 0.000 1.216 141 N CA 0.106 53.094 53.050 -0.103 0.000 0.784 141 N CB 1.146 39.580 38.487 -0.090 0.000 1.327 141 N HN 0.754 nan 8.380 nan 0.000 0.539 142 T N 1.782 116.284 114.554 -0.087 0.000 2.893 142 T HA 0.428 4.777 4.350 -0.001 0.000 0.291 142 T C 0.192 174.844 174.700 -0.081 0.000 1.028 142 T CA -0.445 61.623 62.100 -0.053 0.000 0.995 142 T CB 1.966 70.827 68.868 -0.012 0.000 1.051 142 T HN 0.235 nan 8.240 nan 0.000 0.470 143 Q N 0.763 120.536 119.800 -0.045 0.000 2.084 143 Q HA 0.167 4.507 4.340 -0.001 0.000 0.230 143 Q C -0.168 175.826 176.000 -0.010 0.000 0.806 143 Q CA -0.149 55.629 55.803 -0.043 0.000 1.083 143 Q CB 0.785 29.503 28.738 -0.034 0.000 1.208 143 Q HN 0.636 nan 8.270 nan 0.000 0.462 144 T N 1.741 116.301 114.554 0.009 0.000 2.792 144 T HA 0.067 4.417 4.350 -0.001 0.000 0.286 144 T C 0.814 175.541 174.700 0.046 0.000 0.970 144 T CA 0.361 62.483 62.100 0.037 0.000 1.187 144 T CB 0.154 69.061 68.868 0.064 0.000 0.915 144 T HN 0.364 nan 8.240 nan 0.000 0.529 145 R N 0.093 120.618 120.500 0.042 0.000 4.000 145 R HA -0.152 4.188 4.340 -0.001 0.000 0.362 145 R C 0.382 176.708 176.300 0.042 0.000 1.183 145 R CA 0.841 56.970 56.100 0.047 0.000 1.011 145 R CB -0.778 29.561 30.300 0.064 0.000 1.501 145 R HN 0.660 nan 8.270 nan 0.000 0.553 146 E N 1.641 121.857 120.200 0.027 0.000 2.373 146 E HA 0.093 4.442 4.350 -0.001 0.000 0.267 146 E C -0.251 176.361 176.600 0.020 0.000 1.032 146 E CA 0.405 56.818 56.400 0.022 0.000 0.889 146 E CB 0.583 30.279 29.700 -0.005 0.000 0.984 146 E HN 0.057 nan 8.360 nan 0.000 0.425 147 R N 3.457 123.967 120.500 0.016 0.000 2.867 147 R HA 0.504 4.844 4.340 -0.001 0.000 0.268 147 R C -2.295 173.902 176.300 -0.171 0.000 1.014 147 R CA -2.195 53.865 56.100 -0.066 0.000 0.946 147 R CB 0.839 31.096 30.300 -0.071 0.000 1.208 147 R HN 0.405 nan 8.270 nan 0.000 0.477 148 P HA 0.086 nan 4.420 nan 0.000 0.282 148 P C 0.786 177.504 177.300 -0.969 0.000 1.286 148 P CA -0.112 62.525 63.100 -0.771 0.000 0.777 148 P CB 0.311 31.591 31.700 -0.698 0.000 1.184 149 G N -0.760 107.469 108.800 -0.952 0.000 2.534 149 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 149 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 149 G C 0.868 175.727 174.900 -0.069 0.000 1.128 149 G CA 0.457 45.318 45.100 -0.399 0.000 0.784 149 G HN 0.627 nan 8.290 nan 0.000 0.542 150 Y N -0.283 119.993 120.300 -0.041 0.000 2.578 150 Y HA 0.374 4.924 4.550 -0.001 0.000 0.297 150 Y C 0.747 176.680 175.900 0.055 0.000 1.176 150 Y CA -0.549 57.553 58.100 0.003 0.000 1.315 150 Y CB -0.101 38.348 38.460 -0.020 0.000 1.031 150 Y HN 0.201 nan 8.280 nan 0.000 0.524 151 E N 0.211 120.348 120.200 -0.105 0.000 3.568 151 E HA 0.112 4.462 4.350 -0.001 0.000 0.213 151 E C -0.159 176.507 176.600 0.111 0.000 1.197 151 E CA -0.429 56.003 56.400 0.055 0.000 1.126 151 E CB -0.164 29.536 29.700 -0.000 0.000 1.285 151 E HN 0.282 nan 8.360 nan 0.000 0.418 152 F N 0.255 120.190 119.950 -0.025 0.000 2.161 152 F HA -0.127 4.400 4.527 -0.001 0.000 0.300 152 F C 1.079 176.850 175.800 -0.047 0.000 1.089 152 F CA 1.346 59.290 58.000 -0.093 0.000 1.282 152 F CB 0.110 38.959 39.000 -0.251 0.000 1.010 152 F HN 0.305 nan 8.300 nan 0.000 0.485 153 F N -0.610 119.457 119.950 0.195 0.000 2.773 153 F HA 0.122 4.649 4.527 -0.001 0.000 0.304 153 F C 1.379 177.147 175.800 -0.054 0.000 1.129 153 F CA 0.232 58.214 58.000 -0.029 0.000 1.378 153 F CB -0.249 38.710 39.000 -0.068 0.000 1.095 153 F HN -0.124 nan 8.300 nan 0.000 0.565 154 L N -1.153 120.149 121.223 0.132 0.000 2.693 154 L HA 0.131 4.470 4.340 -0.001 0.000 0.235 154 L C 0.390 177.321 176.870 0.102 0.000 1.127 154 L CA 0.092 54.989 54.840 0.095 0.000 0.914 154 L CB -0.119 41.989 42.059 0.081 0.000 1.193 154 L HN 0.161 nan 8.230 nan 0.000 0.502 155 H N 1.170 120.222 119.070 -0.030 0.000 2.459 155 H HA 0.162 4.717 4.556 -0.001 0.000 0.332 155 H C -0.047 175.286 175.328 0.007 0.000 1.094 155 H CA -0.407 55.597 56.048 -0.074 0.000 1.224 155 H CB 1.427 31.089 29.762 -0.166 0.000 1.449 155 H HN 0.136 nan 8.280 nan 0.000 0.484 156 N N 2.946 121.428 118.700 -0.363 0.000 2.200 156 N HA -0.035 4.705 4.740 -0.001 0.000 0.224 156 N C -0.633 174.553 175.510 -0.539 0.000 1.179 156 N CA -0.334 52.513 53.050 -0.339 0.000 0.877 156 N CB 0.378 38.736 38.487 -0.215 0.000 1.072 156 N HN 0.465 nan 8.380 nan 0.000 0.519 157 D N 0.500 120.364 120.400 -0.894 0.000 2.325 157 D HA 0.055 4.694 4.640 -0.001 0.000 0.225 157 D C 0.506 176.489 176.300 -0.528 0.000 1.096 157 D CA 0.144 53.798 54.000 -0.576 0.000 0.844 157 D CB 0.717 41.336 40.800 -0.303 0.000 0.925 157 D HN 0.350 nan 8.370 nan 0.000 0.513 158 V N -1.690 117.807 119.914 -0.695 0.000 3.019 158 V HA 0.511 4.630 4.120 -0.001 0.000 0.317 158 V C -0.071 175.577 176.094 -0.744 0.000 1.094 158 V CA -1.280 60.636 62.300 -0.640 0.000 1.000 158 V CB 2.044 33.439 31.823 -0.713 0.000 1.060 158 V HN -0.236 nan 8.190 nan 0.000 0.443 159 N N 1.482 119.820 118.700 -0.603 0.000 2.415 159 N HA 0.262 5.001 4.740 -0.001 0.000 0.246 159 N C -0.104 175.133 175.510 -0.456 0.000 1.078 159 N CA -0.371 52.403 53.050 -0.461 0.000 0.942 159 N CB 0.411 38.749 38.487 -0.248 0.000 1.140 159 N HN 0.881 nan 8.380 nan 0.000 0.501 160 W N 2.175 123.411 121.300 -0.107 0.000 3.077 160 W HA 0.109 4.768 4.660 -0.001 0.000 0.245 160 W C 1.319 177.881 176.519 0.071 0.000 1.316 160 W CA -0.443 56.884 57.345 -0.029 0.000 1.537 160 W CB 0.179 29.609 29.460 -0.049 0.000 1.131 160 W HN 0.563 nan 8.180 nan 0.000 0.695 161 c N 1.174 119.923 118.600 0.248 0.000 2.539 161 c HA -0.097 4.473 4.570 -0.001 0.000 0.271 161 c C 2.686 176.864 174.090 0.147 0.000 1.412 161 c CA 0.487 56.950 56.329 0.224 0.000 1.729 161 c CB -1.871 40.787 42.510 0.246 0.000 1.739 161 c HN 0.524 nan 8.230 nan 0.000 0.570 162 M N 0.385 120.039 119.600 0.090 0.000 2.279 162 M HA -0.044 4.436 4.480 -0.001 0.000 0.264 162 M C 1.727 178.083 176.300 0.093 0.000 1.062 162 M CA 2.351 57.677 55.300 0.043 0.000 1.099 162 M CB -0.411 32.160 32.600 -0.048 0.000 1.394 162 M HN 0.197 nan 8.290 nan 0.000 0.426 163 A N 0.650 123.561 122.820 0.150 0.000 2.387 163 A HA 0.296 4.616 4.320 -0.001 0.000 0.234 163 A C 0.283 177.943 177.584 0.126 0.000 1.253 163 A CA -0.537 51.587 52.037 0.145 0.000 0.894 163 A CB -0.403 18.711 19.000 0.190 0.000 0.963 163 A HN 0.577 nan 8.150 nan 0.000 0.508 164 N N -0.193 118.581 118.700 0.124 0.000 2.445 164 N HA 0.069 4.808 4.740 -0.001 0.000 0.264 164 N C 0.778 176.335 175.510 0.080 0.000 1.227 164 N CA -0.007 53.107 53.050 0.107 0.000 0.963 164 N CB 0.925 39.481 38.487 0.116 0.000 1.188 164 N HN 0.396 nan 8.380 nan 0.000 0.491 165 E N 0.678 120.917 120.200 0.065 0.000 2.118 165 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 165 E C 0.043 176.671 176.600 0.045 0.000 0.992 165 E CA 1.194 57.623 56.400 0.049 0.000 0.804 165 E CB 0.197 29.921 29.700 0.040 0.000 0.741 165 E HN 0.410 nan 8.360 nan 0.000 0.458 166 N N -0.629 118.100 118.700 0.049 0.000 2.442 166 N HA 0.040 4.780 4.740 -0.001 0.000 0.274 166 N C -0.460 175.090 175.510 0.067 0.000 1.002 166 N CA 0.161 53.240 53.050 0.048 0.000 0.910 166 N CB 1.604 40.111 38.487 0.033 0.000 1.244 166 N HN 0.069 nan 8.380 nan 0.000 0.492 167 S N 1.024 116.767 115.700 0.070 0.000 2.603 167 S HA 0.014 4.484 4.470 -0.001 0.000 0.220 167 S C 0.462 175.132 174.600 0.117 0.000 0.967 167 S CA -0.219 58.036 58.200 0.092 0.000 0.920 167 S CB -0.432 62.810 63.200 0.069 0.000 0.773 167 S HN 0.495 nan 8.310 nan 0.000 0.529 168 T N 3.840 118.455 114.554 0.102 0.000 2.866 168 T HA 0.109 4.458 4.350 -0.001 0.000 0.293 168 T C -0.482 174.330 174.700 0.186 0.000 1.005 168 T CA 0.030 62.205 62.100 0.125 0.000 1.162 168 T CB -0.302 68.613 68.868 0.078 0.000 0.968 168 T HN 0.386 nan 8.240 nan 0.000 0.530 169 F N 4.004 124.012 119.950 0.095 0.000 2.421 169 F HA 0.333 4.860 4.527 -0.001 0.000 0.358 169 F C 0.896 176.818 175.800 0.204 0.000 1.115 169 F CA -0.776 57.300 58.000 0.126 0.000 1.160 169 F CB 0.656 39.704 39.000 0.079 0.000 1.123 169 F HN 0.708 nan 8.300 nan 0.000 0.508 170 H N 5.198 123.886 119.070 -0.636 0.000 2.334 170 H HA 0.281 4.836 4.556 -0.001 0.000 0.315 170 H C 0.026 174.944 175.328 -0.682 0.000 1.056 170 H CA 1.285 57.028 56.048 -0.508 0.000 1.418 170 H CB 0.388 30.009 29.762 -0.235 0.000 1.464 170 H HN 0.690 nan 8.280 nan 0.000 0.587 171 c N -1.757 116.374 118.600 -0.782 0.000 3.320 171 c HA 0.740 5.310 4.570 -0.001 0.000 0.335 171 c C -0.803 173.246 174.090 -0.068 0.000 1.430 171 c CA -0.687 55.379 56.329 -0.437 0.000 1.271 171 c CB 1.452 43.775 42.510 -0.312 0.000 1.609 171 c HN 0.418 nan 8.230 nan 0.000 0.457 172 T N 1.885 116.511 114.554 0.120 0.000 2.841 172 T HA 0.800 5.149 4.350 -0.001 0.000 0.283 172 T C 0.016 174.803 174.700 0.143 0.000 1.000 172 T CA -0.091 62.144 62.100 0.225 0.000 0.977 172 T CB 1.715 70.731 68.868 0.246 0.000 0.979 172 T HN 1.156 nan 8.240 nan 0.000 0.446 173 T N -0.624 114.043 114.554 0.188 0.000 2.950 173 T HA 0.711 5.060 4.350 -0.001 0.000 0.288 173 T C -0.397 174.436 174.700 0.221 0.000 1.035 173 T CA -0.918 61.279 62.100 0.163 0.000 1.028 173 T CB 1.406 70.350 68.868 0.128 0.000 1.109 173 T HN 0.317 nan 8.240 nan 0.000 0.514 174 S N 1.124 116.931 115.700 0.178 0.000 2.542 174 S HA 0.480 4.949 4.470 -0.001 0.000 0.245 174 S C -0.423 174.136 174.600 -0.068 0.000 1.325 174 S CA -0.728 57.510 58.200 0.063 0.000 1.176 174 S CB 0.599 63.967 63.200 0.281 0.000 1.045 174 S HN 0.681 nan 8.310 nan 0.000 0.481 175 V N 3.769 123.618 119.914 -0.109 0.000 2.465 175 V HA 0.340 4.459 4.120 -0.001 0.000 0.279 175 V C 0.045 176.071 176.094 -0.113 0.000 1.045 175 V CA -0.816 61.442 62.300 -0.070 0.000 0.938 175 V CB 1.312 33.131 31.823 -0.006 0.000 0.986 175 V HN 0.719 nan 8.190 nan 0.000 0.467 176 L N 6.122 127.293 121.223 -0.085 0.000 2.325 176 L HA 0.269 4.609 4.340 -0.001 0.000 0.284 176 L C 0.777 177.642 176.870 -0.009 0.000 1.089 176 L CA 0.779 55.586 54.840 -0.056 0.000 0.836 176 L CB 1.182 43.210 42.059 -0.052 0.000 1.184 176 L HN 0.500 nan 8.230 nan 0.000 0.444 177 V N 4.682 124.603 119.914 0.012 0.000 2.426 177 V HA 0.486 4.606 4.120 -0.001 0.000 0.242 177 V C 1.233 177.367 176.094 0.067 0.000 1.036 177 V CA 1.139 63.454 62.300 0.026 0.000 1.044 177 V CB -0.708 31.120 31.823 0.008 0.000 0.688 177 V HN 1.028 nan 8.190 nan 0.000 0.462 178 G N -1.217 107.664 108.800 0.134 0.000 2.368 178 G HA2 0.214 4.173 3.960 -0.001 0.000 0.269 178 G HA3 0.214 4.173 3.960 -0.001 0.000 0.269 178 G C -1.471 173.576 174.900 0.245 0.000 1.291 178 G CA -0.875 44.344 45.100 0.199 0.000 0.903 178 G HN 0.107 nan 8.290 nan 0.000 0.483 179 L N 1.248 122.531 121.223 0.100 0.000 2.456 179 L HA 0.520 4.860 4.340 -0.001 0.000 0.272 179 L C 1.464 178.292 176.870 -0.071 0.000 1.189 179 L CA 0.054 54.819 54.840 -0.126 0.000 0.846 179 L CB 0.917 42.872 42.059 -0.173 0.000 1.111 179 L HN 0.942 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.754 122.820 -0.111 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 180 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486