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 2oiz_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 0.000 175.323 175.328 -0.008 0.000 0.993 59 H CA 0.000 56.044 56.048 -0.007 0.000 1.023 59 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 60 I N 0.821 121.381 120.570 -0.016 0.000 2.264 60 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 60 I C 2.795 178.915 176.117 0.004 0.000 1.111 60 I CA 2.312 63.604 61.300 -0.013 0.000 1.382 60 I CB -1.223 36.758 38.000 -0.032 0.000 1.060 60 I HN 0.740 nan 8.210 nan 0.000 0.418 61 S N 0.583 116.263 115.700 -0.033 0.000 2.474 61 S HA -0.055 4.415 4.470 -0.000 0.000 0.235 61 S C 1.733 176.454 174.600 0.200 0.000 0.997 61 S CA 0.677 58.888 58.200 0.019 0.000 0.949 61 S CB -0.539 62.595 63.200 -0.109 0.000 0.766 61 S HN 0.516 nan 8.310 nan 0.000 0.517 62 L N 0.498 121.769 121.223 0.081 0.000 2.607 62 L HA 0.352 4.691 4.340 -0.000 0.000 0.228 62 L C -0.055 176.846 176.870 0.052 0.000 1.123 62 L CA -0.079 54.795 54.840 0.058 0.000 0.890 62 L CB -0.194 41.834 42.059 -0.051 0.000 1.103 62 L HN 0.216 nan 8.230 nan 0.000 0.468 63 N N 0.549 119.289 118.700 0.066 0.000 2.762 63 N HA 0.193 4.933 4.740 -0.000 0.000 0.252 63 N C -2.017 173.521 175.510 0.046 0.000 1.269 63 N CA -1.011 52.062 53.050 0.038 0.000 0.799 63 N CB 1.386 39.883 38.487 0.016 0.000 1.173 63 N HN -0.117 nan 8.380 nan 0.000 0.516 64 P HA -0.090 nan 4.420 nan 0.000 0.219 64 P C 0.509 177.790 177.300 -0.033 0.000 1.146 64 P CA 1.151 64.262 63.100 0.019 0.000 0.808 64 P CB 0.543 32.251 31.700 0.014 0.000 0.779 65 D N -0.693 119.697 120.400 -0.016 0.000 2.310 65 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 65 D C 1.753 178.040 176.300 -0.022 0.000 0.965 65 D CA 0.738 54.724 54.000 -0.023 0.000 0.879 65 D CB -0.357 40.435 40.800 -0.014 0.000 0.921 65 D HN 0.271 nan 8.370 nan 0.000 0.510 66 L N -0.343 120.870 121.223 -0.016 0.000 2.585 66 L HA 0.289 4.629 4.340 -0.000 0.000 0.226 66 L C 1.095 177.953 176.870 -0.021 0.000 1.113 66 L CA -0.258 54.573 54.840 -0.015 0.000 0.876 66 L CB 0.026 42.081 42.059 -0.007 0.000 1.072 66 L HN -0.117 nan 8.230 nan 0.000 0.468 67 A N 0.135 122.935 122.820 -0.032 0.000 2.252 67 A HA 0.222 4.541 4.320 -0.000 0.000 0.305 67 A C -0.009 177.539 177.584 -0.060 0.000 1.097 67 A CA -0.467 51.544 52.037 -0.045 0.000 0.849 67 A CB 0.147 19.112 19.000 -0.058 0.000 1.142 67 A HN 0.298 nan 8.150 nan 0.000 0.499 68 N N -0.361 118.306 118.700 -0.055 0.000 2.447 68 N HA 0.311 5.050 4.740 -0.000 0.000 0.263 68 N C 1.320 176.779 175.510 -0.085 0.000 1.226 68 N CA 0.588 53.607 53.050 -0.051 0.000 0.906 68 N CB 0.633 39.102 38.487 -0.029 0.000 1.060 68 N HN 0.739 nan 8.380 nan 0.000 0.468 69 E N 2.838 122.996 120.200 -0.071 0.000 2.118 69 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 69 E C 1.192 177.743 176.600 -0.082 0.000 0.992 69 E CA 1.869 58.220 56.400 -0.082 0.000 0.804 69 E CB -0.575 29.093 29.700 -0.053 0.000 0.741 69 E HN 0.760 nan 8.360 nan 0.000 0.458 70 D N -0.226 120.143 120.400 -0.052 0.000 2.182 70 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 70 D C 1.887 178.165 176.300 -0.037 0.000 0.986 70 D CA 1.434 55.416 54.000 -0.031 0.000 0.847 70 D CB -0.238 40.556 40.800 -0.010 0.000 0.942 70 D HN 0.736 nan 8.370 nan 0.000 0.467 71 E N 0.146 120.306 120.200 -0.068 0.000 2.046 71 E HA -0.099 4.250 4.350 -0.000 0.000 0.190 71 E C 2.003 178.446 176.600 -0.260 0.000 0.982 71 E CA 0.546 56.905 56.400 -0.068 0.000 0.800 71 E CB 0.242 29.921 29.700 -0.034 0.000 0.756 71 E HN -0.016 nan 8.360 nan 0.000 0.449 72 V N 1.929 121.557 119.914 -0.478 0.000 2.515 72 V HA -0.168 3.951 4.120 -0.000 0.000 0.250 72 V C 1.355 177.314 176.094 -0.225 0.000 1.058 72 V CA 1.444 63.265 62.300 -0.798 0.000 1.064 72 V CB -0.432 31.037 31.823 -0.590 0.000 0.675 72 V HN 0.278 nan 8.190 nan 0.000 0.461 73 N N 0.069 118.711 118.700 -0.098 0.000 2.434 73 N HA 0.045 4.785 4.740 -0.000 0.000 0.196 73 N C 0.556 176.094 175.510 0.048 0.000 1.183 73 N CA 0.254 53.303 53.050 -0.002 0.000 0.849 73 N CB 0.259 38.734 38.487 -0.020 0.000 0.992 73 N HN 0.391 nan 8.380 nan 0.000 0.460 74 S N -0.715 115.041 115.700 0.093 0.000 2.525 74 S HA 0.186 4.655 4.470 -0.000 0.000 0.290 74 S C 1.369 176.101 174.600 0.221 0.000 1.152 74 S CA -0.705 57.573 58.200 0.130 0.000 1.072 74 S CB 0.731 64.007 63.200 0.126 0.000 1.027 74 S HN 0.310 nan 8.310 nan 0.000 0.500 75 c N 2.710 121.399 118.600 0.149 0.000 2.422 75 c HA 0.014 4.584 4.570 -0.000 0.000 0.286 75 c C 1.636 175.842 174.090 0.193 0.000 1.412 75 c CA 0.211 56.631 56.329 0.151 0.000 1.786 75 c CB -1.246 41.306 42.510 0.069 0.000 1.835 75 c HN 0.803 nan 8.230 nan 0.000 0.533 76 D N -1.108 119.405 120.400 0.190 0.000 2.349 76 D HA 0.033 4.673 4.640 -0.000 0.000 0.215 76 D C 0.509 176.952 176.300 0.239 0.000 1.016 76 D CA -0.000 54.109 54.000 0.181 0.000 0.870 76 D CB -0.303 40.585 40.800 0.148 0.000 0.917 76 D HN 0.637 nan 8.370 nan 0.000 0.524 77 Y N 1.906 122.271 120.300 0.109 0.000 2.712 77 Y HA -0.151 4.399 4.550 -0.000 0.000 0.333 77 Y C 1.813 177.677 175.900 -0.060 0.000 1.225 77 Y CA -0.672 57.433 58.100 0.008 0.000 1.499 77 Y CB 0.607 38.974 38.460 -0.155 0.000 1.288 77 Y HN 0.099 nan 8.280 nan 0.000 0.575 78 W N 6.573 127.606 121.300 -0.445 0.000 2.374 78 W HA -0.199 4.461 4.660 0.000 0.000 0.288 78 W C 1.210 177.569 176.519 -0.266 0.000 1.218 78 W CA 1.378 58.554 57.345 -0.282 0.000 1.245 78 W CB -0.527 28.782 29.460 -0.252 0.000 1.126 78 W HN 0.677 nan 8.180 nan 0.000 0.545 79 R N 0.069 119.663 120.500 -1.510 0.000 2.299 79 R HA -0.012 4.328 4.340 -0.000 0.000 0.197 79 R C 0.737 176.842 176.300 -0.324 0.000 0.971 79 R CA 0.838 56.218 56.100 -1.199 0.000 1.030 79 R CB -0.990 28.296 30.300 -1.690 0.000 0.932 79 R HN 0.067 nan 8.270 nan 0.000 0.477 80 H N 0.837 119.846 119.070 -0.102 0.000 2.704 80 H HA 0.099 4.655 4.556 -0.000 0.000 0.315 80 H C 1.180 176.544 175.328 0.061 0.000 1.117 80 H CA -0.789 55.318 56.048 0.098 0.000 1.129 80 H CB 0.056 29.878 29.762 0.100 0.000 1.439 80 H HN 0.446 nan 8.280 nan 0.000 0.528 81 c N -1.278 117.444 118.600 0.203 0.000 2.481 81 c HA 0.480 5.050 4.570 -0.000 0.000 0.275 81 c C 1.708 175.811 174.090 0.022 0.000 1.419 81 c CA 0.310 56.714 56.329 0.123 0.000 1.773 81 c CB -0.691 41.913 42.510 0.156 0.000 1.862 81 c HN 0.496 nan 8.230 nan 0.000 0.530 82 A N 0.404 123.151 122.820 -0.121 0.000 2.795 82 A HA 0.606 4.925 4.320 -0.000 0.000 0.282 82 A C -0.195 176.948 177.584 -0.735 0.000 0.964 82 A CA -0.068 51.769 52.037 -0.332 0.000 1.045 82 A CB -0.117 18.770 19.000 -0.187 0.000 1.174 82 A HN 0.311 nan 8.150 nan 0.000 0.493 83 V N 1.367 120.943 119.914 -0.564 0.000 2.432 83 V HA 0.298 4.418 4.120 -0.000 0.000 0.271 83 V C -0.500 175.409 176.094 -0.308 0.000 1.046 83 V CA -0.192 61.815 62.300 -0.489 0.000 0.945 83 V CB 1.346 33.007 31.823 -0.270 0.000 0.992 83 V HN 0.535 nan 8.190 nan 0.000 0.471 84 D N 3.803 124.021 120.400 -0.304 0.000 2.446 84 D HA 0.649 5.289 4.640 -0.000 0.000 0.251 84 D C 0.110 176.217 176.300 -0.321 0.000 1.137 84 D CA 0.664 54.492 54.000 -0.287 0.000 0.890 84 D CB 0.979 41.600 40.800 -0.299 0.000 1.071 84 D HN 0.842 nan 8.370 nan 0.000 0.528 85 G N 1.586 110.192 108.800 -0.322 0.000 2.350 85 G HA2 0.136 4.096 3.960 -0.000 0.000 0.282 85 G HA3 0.136 4.096 3.960 -0.000 0.000 0.282 85 G C -1.406 173.297 174.900 -0.328 0.000 1.314 85 G CA -1.042 43.839 45.100 -0.364 0.000 0.915 85 G HN 0.202 nan 8.290 nan 0.000 0.499 86 F N 0.844 120.898 119.950 0.173 0.000 2.404 86 F HA 0.568 5.095 4.527 -0.000 0.000 0.345 86 F C 1.095 176.865 175.800 -0.051 0.000 1.110 86 F CA -0.784 57.220 58.000 0.007 0.000 1.130 86 F CB 1.370 40.328 39.000 -0.070 0.000 1.129 86 F HN 0.182 nan 8.300 nan 0.000 0.500 87 L N 3.363 124.624 121.223 0.064 0.000 2.462 87 L HA -0.003 4.336 4.340 -0.000 0.000 0.272 87 L C 0.871 177.733 176.870 -0.013 0.000 1.166 87 L CA -0.425 54.392 54.840 -0.039 0.000 0.880 87 L CB 0.460 42.447 42.059 -0.121 0.000 1.142 87 L HN 0.940 nan 8.230 nan 0.000 0.473 88 c N 0.481 119.076 118.600 -0.008 0.000 2.410 88 c HA -0.159 4.411 4.570 -0.000 0.000 0.281 88 c C 2.803 176.887 174.090 -0.010 0.000 1.318 88 c CA 1.192 57.512 56.329 -0.016 0.000 1.776 88 c CB -0.937 41.584 42.510 0.019 0.000 1.942 88 c HN 1.040 nan 8.230 nan 0.000 0.508 89 S N -1.031 114.669 115.700 0.000 0.000 2.507 89 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 89 S C 1.201 175.791 174.600 -0.016 0.000 0.988 89 S CA 1.458 59.656 58.200 -0.003 0.000 0.944 89 S CB -0.743 62.461 63.200 0.006 0.000 0.762 89 S HN 0.709 nan 8.310 nan 0.000 0.526 90 c N 0.305 118.891 118.600 -0.022 0.000 2.791 90 c HA 0.414 4.983 4.570 -0.000 0.000 0.270 90 c C 1.487 175.550 174.090 -0.046 0.000 1.257 90 c CA -0.675 55.637 56.329 -0.028 0.000 1.699 90 c CB -1.610 40.888 42.510 -0.020 0.000 1.904 90 c HN 0.691 nan 8.230 nan 0.000 0.603 91 c N 0.593 119.163 118.600 -0.051 0.000 2.994 91 c HA 0.498 5.067 4.570 -0.000 0.000 0.284 91 c C 1.843 175.929 174.090 -0.005 0.000 1.404 91 c CA 0.429 56.716 56.329 -0.071 0.000 1.775 91 c CB -1.381 41.024 42.510 -0.175 0.000 2.458 91 c HN 0.773 nan 8.230 nan 0.000 0.593 92 G N 0.709 109.506 108.800 -0.005 0.000 2.175 92 G HA2 -0.059 3.900 3.960 -0.000 0.000 0.244 92 G HA3 -0.059 3.900 3.960 -0.000 0.000 0.244 92 G C 0.352 175.259 174.900 0.011 0.000 0.982 92 G CA 0.157 45.261 45.100 0.007 0.000 0.641 92 G HN 0.785 nan 8.290 nan 0.000 0.527 93 G N -1.066 107.741 108.800 0.012 0.000 2.857 93 G HA2 0.915 4.874 3.960 -0.000 0.000 0.217 93 G HA3 0.915 4.874 3.960 -0.000 0.000 0.217 93 G C 0.208 175.110 174.900 0.004 0.000 1.357 93 G CA 0.909 46.017 45.100 0.013 0.000 1.033 93 G HN 1.407 nan 8.290 nan 0.000 0.571 94 T N -4.965 109.593 114.554 0.007 0.000 2.742 94 T HA 0.448 4.797 4.350 -0.000 0.000 0.282 94 T C 1.181 175.893 174.700 0.021 0.000 1.025 94 T CA 0.405 62.508 62.100 0.005 0.000 1.020 94 T CB 1.093 69.959 68.868 -0.002 0.000 1.317 94 T HN 0.217 nan 8.240 nan 0.000 0.538 95 T N 1.265 115.835 114.554 0.027 0.000 2.881 95 T HA -0.010 4.340 4.350 -0.000 0.000 0.270 95 T C 1.603 176.329 174.700 0.042 0.000 1.068 95 T CA 1.956 64.092 62.100 0.060 0.000 1.131 95 T CB -0.618 68.290 68.868 0.067 0.000 0.871 95 T HN 0.957 nan 8.240 nan 0.000 0.479 96 T N -0.152 114.411 114.554 0.016 0.000 3.200 96 T HA 0.289 4.638 4.350 -0.000 0.000 0.284 96 T C 0.267 174.964 174.700 -0.007 0.000 1.009 96 T CA -0.425 61.674 62.100 -0.001 0.000 0.907 96 T CB 0.088 68.948 68.868 -0.013 0.000 1.120 96 T HN 0.368 nan 8.240 nan 0.000 0.534 97 T N -0.629 113.928 114.554 0.004 0.000 2.921 97 T HA 0.559 4.908 4.350 -0.000 0.000 0.297 97 T C -0.083 174.627 174.700 0.016 0.000 1.013 97 T CA -0.673 61.428 62.100 0.002 0.000 0.990 97 T CB 0.596 69.463 68.868 -0.002 0.000 1.023 97 T HN 0.227 nan 8.240 nan 0.000 0.447 98 c N 4.610 123.221 118.600 0.018 0.000 2.676 98 c HA 0.387 4.957 4.570 -0.000 0.000 0.416 98 c C -1.688 172.424 174.090 0.036 0.000 1.299 98 c CA -0.498 55.854 56.329 0.038 0.000 2.048 98 c CB -0.386 42.146 42.510 0.037 0.000 2.713 98 c HN 0.710 nan 8.230 nan 0.000 0.624 99 P HA 0.108 nan 4.420 nan 0.000 0.267 99 P C -2.475 174.832 177.300 0.011 0.000 1.201 99 P CA -0.504 62.632 63.100 0.059 0.000 0.775 99 P CB -0.285 31.510 31.700 0.158 0.000 0.854 100 P HA 0.021 nan 4.420 nan 0.000 0.262 100 P C 0.923 178.187 177.300 -0.060 0.000 1.182 100 P CA 1.484 64.568 63.100 -0.027 0.000 0.761 100 P CB -0.022 31.664 31.700 -0.023 0.000 0.795 101 G N 1.713 110.479 108.800 -0.058 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 0.177 175.010 174.900 -0.111 0.000 0.976 101 G CA 0.294 45.347 45.100 -0.079 0.000 0.655 101 G HN 0.818 nan 8.290 nan 0.000 0.533 102 S N -0.842 114.798 115.700 -0.101 0.000 2.568 102 S HA 0.830 5.300 4.470 -0.000 0.000 0.302 102 S C -0.390 174.199 174.600 -0.018 0.000 1.082 102 S CA 0.100 58.245 58.200 -0.092 0.000 1.009 102 S CB 2.626 65.756 63.200 -0.116 0.000 1.069 102 S HN 0.572 nan 8.310 nan 0.000 0.500 103 T N 3.627 118.185 114.554 0.006 0.000 2.797 103 T HA 0.574 4.924 4.350 -0.000 0.000 0.279 103 T C -2.835 171.900 174.700 0.057 0.000 0.991 103 T CA -1.335 60.781 62.100 0.026 0.000 0.979 103 T CB 1.415 70.301 68.868 0.029 0.000 0.943 103 T HN 0.447 nan 8.240 nan 0.000 0.444 104 P HA 0.145 nan 4.420 nan 0.000 0.269 104 P C -0.183 177.189 177.300 0.120 0.000 1.209 104 P CA -0.436 62.705 63.100 0.069 0.000 0.776 104 P CB 0.331 32.030 31.700 -0.002 0.000 0.876 105 S N 2.973 118.796 115.700 0.204 0.000 2.565 105 S HA 0.266 4.736 4.470 -0.000 0.000 0.276 105 S C -1.550 173.230 174.600 0.299 0.000 1.326 105 S CA -0.913 57.443 58.200 0.260 0.000 1.045 105 S CB 0.390 63.785 63.200 0.325 0.000 0.918 105 S HN 0.365 nan 8.310 nan 0.000 0.505 106 P HA 0.161 nan 4.420 nan 0.000 0.236 106 P C 0.413 177.857 177.300 0.240 0.000 1.177 106 P CA 0.376 63.601 63.100 0.207 0.000 0.773 106 P CB -0.261 31.528 31.700 0.149 0.000 0.878 107 I N -3.264 117.448 120.570 0.237 0.000 3.002 107 I HA 0.763 4.932 4.170 -0.000 0.000 0.310 107 I C -0.450 175.602 176.117 -0.108 0.000 1.087 107 I CA -1.211 60.166 61.300 0.127 0.000 1.017 107 I CB 2.424 40.638 38.000 0.357 0.000 1.226 107 I HN -0.185 nan 8.210 nan 0.000 0.443 111 G N 2.115 111.055 108.800 0.234 0.000 2.563 111 G HA2 0.754 4.714 3.960 -0.000 0.000 0.302 111 G HA3 0.754 4.714 3.960 -0.000 0.000 0.302 111 G C -1.303 173.697 174.900 0.168 0.000 1.301 111 G CA -0.461 44.803 45.100 0.272 0.000 0.965 111 G HN 0.438 nan 8.290 nan 0.000 0.480 112 T N 0.075 114.720 114.554 0.152 0.000 2.771 112 T HA 0.524 4.874 4.350 -0.000 0.000 0.281 112 T C -0.595 174.223 174.700 0.195 0.000 0.982 112 T CA -0.201 61.987 62.100 0.147 0.000 0.978 112 T CB 0.857 69.789 68.868 0.107 0.000 0.930 112 T HN 0.597 nan 8.240 nan 0.000 0.447 113 c N 2.458 121.220 118.600 0.271 0.000 2.626 113 c HA 0.504 5.074 4.570 -0.000 0.000 0.310 113 c C -0.025 174.322 174.090 0.428 0.000 1.191 113 c CA -1.021 55.520 56.329 0.352 0.000 1.517 113 c CB 0.650 43.379 42.510 0.364 0.000 2.102 113 c HN 1.028 nan 8.230 nan 0.000 0.479 114 H N 2.293 121.505 119.070 0.236 0.000 2.580 114 H HA 0.326 4.882 4.556 -0.001 0.000 0.322 114 H C 0.103 175.415 175.328 -0.027 0.000 1.082 114 H CA 0.556 56.653 56.048 0.081 0.000 1.383 114 H CB 0.575 30.347 29.762 0.016 0.000 1.450 114 H HN 0.637 nan 8.280 nan 0.000 0.505 115 N N 6.646 124.810 118.700 -0.894 0.000 2.462 115 N HA 0.125 4.865 4.740 -0.000 0.000 0.242 115 N C -2.074 172.839 175.510 -0.994 0.000 1.010 115 N CA -2.401 49.839 53.050 -1.351 0.000 0.939 115 N CB 1.268 38.791 38.487 -1.608 0.000 1.127 115 N HN 0.484 nan 8.380 nan 0.000 0.509 116 P HA -0.064 nan 4.420 nan 0.000 0.233 116 P C 0.587 177.622 177.300 -0.442 0.000 1.167 116 P CA 0.973 63.817 63.100 -0.428 0.000 0.770 116 P CB 0.268 31.782 31.700 -0.311 0.000 0.837 117 H N 1.040 119.927 119.070 -0.304 0.000 2.395 117 H HA -0.047 4.509 4.556 -0.001 0.000 0.299 117 H C 1.212 176.429 175.328 -0.184 0.000 1.070 117 H CA 1.804 57.731 56.048 -0.202 0.000 1.356 117 H CB -0.325 29.323 29.762 -0.189 0.000 1.401 117 H HN 0.354 nan 8.280 nan 0.000 0.524 118 D N -1.563 118.743 120.400 -0.158 0.000 2.469 118 D HA 0.105 4.744 4.640 -0.000 0.000 0.213 118 D C 1.555 177.767 176.300 -0.146 0.000 1.135 118 D CA 0.532 54.464 54.000 -0.114 0.000 0.834 118 D CB 0.183 40.941 40.800 -0.069 0.000 1.009 118 D HN 0.335 nan 8.370 nan 0.000 0.507 119 G N 0.474 109.124 108.800 -0.251 0.000 2.148 119 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.254 119 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.254 119 G C 0.102 174.888 174.900 -0.190 0.000 0.981 119 G CA 0.537 45.530 45.100 -0.178 0.000 0.670 119 G HN 0.501 nan 8.290 nan 0.000 0.528 120 K N 0.023 120.218 120.400 -0.341 0.000 2.258 120 K HA 0.580 4.900 4.320 -0.000 0.000 0.236 120 K C -0.998 175.349 176.600 -0.421 0.000 1.008 120 K CA -0.966 55.127 56.287 -0.324 0.000 0.869 120 K CB 1.282 33.560 32.500 -0.369 0.000 1.171 120 K HN 0.076 nan 8.250 nan 0.000 0.447 121 D N 1.009 121.176 120.400 -0.389 0.000 2.278 121 D HA 0.295 4.934 4.640 -0.000 0.000 0.245 121 D C -1.001 175.055 176.300 -0.405 0.000 1.052 121 D CA -0.193 53.686 54.000 -0.202 0.000 0.834 121 D CB 1.214 42.003 40.800 -0.019 0.000 1.194 121 D HN 0.312 nan 8.370 nan 0.000 0.481 122 Y N 0.393 120.748 120.300 0.092 0.000 2.499 122 Y HA 0.307 4.857 4.550 -0.000 0.000 0.347 122 Y C -0.045 175.919 175.900 0.107 0.000 0.987 122 Y CA -1.246 56.926 58.100 0.121 0.000 1.044 122 Y CB 1.844 40.452 38.460 0.248 0.000 1.245 122 Y HN 0.198 nan 8.280 nan 0.000 0.461 123 L N 4.769 126.116 121.223 0.207 0.000 2.319 123 L HA 0.440 4.780 4.340 -0.000 0.000 0.280 123 L C -1.173 175.735 176.870 0.063 0.000 1.099 123 L CA -0.143 54.761 54.840 0.107 0.000 0.828 123 L CB -0.022 42.072 42.059 0.059 0.000 1.150 123 L HN 0.365 nan 8.230 nan 0.000 0.442 124 I N 4.343 124.899 120.570 -0.023 0.000 2.439 124 I HA 0.282 4.451 4.170 -0.000 0.000 0.285 124 I C -0.169 175.738 176.117 -0.349 0.000 1.021 124 I CA -0.328 60.848 61.300 -0.207 0.000 1.091 124 I CB 1.332 39.131 38.000 -0.334 0.000 1.242 124 I HN 0.541 nan 8.210 nan 0.000 0.439 125 S N 6.440 121.957 115.700 -0.305 0.000 2.430 125 S HA 0.400 4.869 4.470 -0.000 0.000 0.289 125 S C -0.426 173.914 174.600 -0.433 0.000 1.143 125 S CA -0.328 57.683 58.200 -0.314 0.000 1.067 125 S CB 0.058 63.173 63.200 -0.140 0.000 0.964 125 S HN 0.282 nan 8.310 nan 0.000 0.485 126 Y N 3.616 123.820 120.300 -0.161 0.000 2.636 126 Y HA 0.163 4.713 4.550 -0.000 0.000 0.341 126 Y C 1.300 177.112 175.900 -0.147 0.000 1.169 126 Y CA -0.401 57.645 58.100 -0.089 0.000 1.498 126 Y CB -0.202 38.217 38.460 -0.068 0.000 1.362 126 Y HN 0.600 nan 8.280 nan 0.000 0.494 127 H N 1.654 120.760 119.070 0.060 0.000 2.551 127 H HA 0.138 4.693 4.556 -0.001 0.000 0.358 127 H C -0.459 174.975 175.328 0.178 0.000 1.151 127 H CA -0.125 55.980 56.048 0.094 0.000 1.374 127 H CB 1.155 30.946 29.762 0.049 0.000 1.473 127 H HN 0.512 nan 8.280 nan 0.000 0.574 128 D N 0.669 121.279 120.400 0.350 0.000 2.326 128 D HA 0.240 4.880 4.640 -0.000 0.000 0.251 128 D C -0.268 176.175 176.300 0.239 0.000 1.023 128 D CA -0.245 53.960 54.000 0.341 0.000 0.966 128 D CB 1.400 42.473 40.800 0.454 0.000 1.156 128 D HN 0.389 nan 8.370 nan 0.000 0.494 129 c N 0.883 119.581 118.600 0.162 0.000 2.382 129 c HA 0.710 5.280 4.570 -0.000 0.000 0.327 129 c C 0.094 174.242 174.090 0.096 0.000 1.250 129 c CA -0.623 55.776 56.329 0.116 0.000 1.707 129 c CB 0.228 42.805 42.510 0.111 0.000 2.272 129 c HN 0.563 nan 8.230 nan 0.000 0.506 130 c N 0.675 119.330 118.600 0.090 0.000 2.971 130 c HA 0.891 5.460 4.570 -0.000 0.000 0.310 130 c C 1.018 175.124 174.090 0.027 0.000 1.285 130 c CA 0.384 56.766 56.329 0.089 0.000 1.593 130 c CB 0.897 43.485 42.510 0.129 0.000 2.076 130 c HN 1.313 nan 8.230 nan 0.000 0.472 131 G N 1.378 110.194 108.800 0.026 0.000 2.132 131 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.234 131 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.234 131 G C -0.423 174.435 174.900 -0.069 0.000 0.989 131 G CA 0.310 45.405 45.100 -0.008 0.000 0.676 131 G HN 0.752 nan 8.290 nan 0.000 0.522 132 K N 0.285 120.619 120.400 -0.110 0.000 2.477 132 K HA 0.592 4.911 4.320 -0.000 0.000 0.255 132 K C 0.678 177.265 176.600 -0.022 0.000 0.952 132 K CA -0.266 55.912 56.287 -0.181 0.000 0.826 132 K CB 1.735 33.907 32.500 -0.548 0.000 1.331 132 K HN 0.256 nan 8.250 nan 0.000 0.437 133 T N -1.062 113.501 114.554 0.016 0.000 2.748 133 T HA 0.288 4.637 4.350 -0.000 0.000 0.304 133 T C 0.563 175.347 174.700 0.140 0.000 1.041 133 T CA -0.851 61.294 62.100 0.075 0.000 1.033 133 T CB 0.638 69.528 68.868 0.037 0.000 0.995 133 T HN 0.604 nan 8.240 nan 0.000 0.536 134 A N 0.168 123.038 122.820 0.083 0.000 2.566 134 A HA 0.177 4.497 4.320 -0.000 0.000 0.245 134 A C 1.865 179.283 177.584 -0.276 0.000 1.056 134 A CA -0.106 51.927 52.037 -0.008 0.000 0.757 134 A CB -0.830 18.233 19.000 0.105 0.000 0.979 134 A HN 1.178 nan 8.150 nan 0.000 0.508 135 c N 2.472 120.719 118.600 -0.589 0.000 2.432 135 c HA 0.215 4.785 4.570 -0.000 0.000 0.277 135 c C 2.252 175.885 174.090 -0.763 0.000 1.249 135 c CA 1.719 57.653 56.329 -0.658 0.000 1.725 135 c CB -1.505 40.538 42.510 -0.778 0.000 2.028 135 c HN 2.161 nan 8.230 nan 0.000 0.477 136 G N 0.221 108.069 108.800 -1.587 0.000 2.199 136 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.254 136 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.254 136 G C 0.146 174.726 174.900 -0.535 0.000 0.982 136 G CA 0.456 44.875 45.100 -1.135 0.000 0.632 136 G HN 0.708 nan 8.290 nan 0.000 0.529 137 R N -1.332 118.934 120.500 -0.390 0.000 2.532 137 R HA 0.612 4.952 4.340 -0.000 0.000 0.295 137 R C 0.846 177.206 176.300 0.099 0.000 0.968 137 R CA -0.065 55.985 56.100 -0.082 0.000 0.916 137 R CB 1.251 31.488 30.300 -0.105 0.000 1.124 137 R HN 0.653 nan 8.270 nan 0.000 0.463 138 c N 1.996 120.655 118.600 0.098 0.000 3.896 138 c HA -0.138 4.432 4.570 -0.000 0.000 0.300 138 c C 0.560 174.738 174.090 0.147 0.000 1.322 138 c CA 0.401 56.786 56.329 0.093 0.000 2.130 138 c CB -2.347 40.187 42.510 0.041 0.000 1.363 138 c HN 0.791 nan 8.230 nan 0.000 0.642 139 Q N -0.118 119.802 119.800 0.200 0.000 2.313 139 Q HA 0.455 4.795 4.340 -0.000 0.000 0.266 139 Q C 0.054 176.041 176.000 -0.021 0.000 0.989 139 Q CA 0.286 56.138 55.803 0.081 0.000 0.890 139 Q CB 0.520 29.317 28.738 0.098 0.000 1.200 139 Q HN 0.814 nan 8.270 nan 0.000 0.396 140 c N 3.342 121.884 118.600 -0.097 0.000 2.667 140 c HA 0.519 5.088 4.570 -0.000 0.000 0.323 140 c C 0.076 174.086 174.090 -0.134 0.000 1.214 140 c CA -0.794 55.481 56.329 -0.091 0.000 1.721 140 c CB 1.491 43.947 42.510 -0.090 0.000 2.275 140 c HN 0.982 nan 8.230 nan 0.000 0.491 141 N N 0.430 119.068 118.700 -0.104 0.000 2.651 141 N HA 0.194 4.934 4.740 -0.000 0.000 0.277 141 N C -0.827 174.627 175.510 -0.093 0.000 1.787 141 N CA 0.044 53.022 53.050 -0.121 0.000 0.818 141 N CB 0.504 38.927 38.487 -0.107 0.000 1.316 141 N HN 0.739 nan 8.380 nan 0.000 0.503 142 T N 0.260 114.756 114.554 -0.097 0.000 2.909 142 T HA 0.323 4.673 4.350 -0.000 0.000 0.286 142 T C 0.582 175.229 174.700 -0.089 0.000 1.002 142 T CA -0.282 61.779 62.100 -0.064 0.000 1.074 142 T CB 1.586 70.439 68.868 -0.024 0.000 0.984 142 T HN 0.130 nan 8.240 nan 0.000 0.495 143 Q N 0.521 120.291 119.800 -0.049 0.000 2.057 143 Q HA 0.145 4.485 4.340 -0.000 0.000 0.216 143 Q C -0.164 175.828 176.000 -0.014 0.000 0.788 143 Q CA -0.107 55.668 55.803 -0.046 0.000 1.053 143 Q CB 0.659 29.375 28.738 -0.038 0.000 1.210 143 Q HN 0.621 nan 8.270 nan 0.000 0.455 144 T N 1.708 116.265 114.554 0.006 0.000 2.829 144 T HA 0.099 4.448 4.350 -0.000 0.000 0.293 144 T C 0.782 175.506 174.700 0.039 0.000 0.970 144 T CA 0.279 62.398 62.100 0.032 0.000 1.168 144 T CB 0.257 69.162 68.868 0.061 0.000 0.911 144 T HN 0.335 nan 8.240 nan 0.000 0.535 145 R N -0.048 120.474 120.500 0.037 0.000 4.000 145 R HA -0.151 4.189 4.340 -0.000 0.000 0.362 145 R C 0.367 176.689 176.300 0.036 0.000 1.183 145 R CA 0.791 56.916 56.100 0.042 0.000 1.011 145 R CB -0.848 29.486 30.300 0.058 0.000 1.501 145 R HN 0.662 nan 8.270 nan 0.000 0.553 146 E N 1.651 121.863 120.200 0.020 0.000 2.373 146 E HA 0.123 4.472 4.350 -0.000 0.000 0.267 146 E C -0.199 176.411 176.600 0.017 0.000 1.032 146 E CA 0.345 56.753 56.400 0.014 0.000 0.889 146 E CB 0.615 30.305 29.700 -0.016 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.250 123.760 120.500 0.018 0.000 2.867 147 R HA 0.516 4.855 4.340 -0.000 0.000 0.268 147 R C -2.310 173.903 176.300 -0.144 0.000 1.014 147 R CA -2.181 53.885 56.100 -0.057 0.000 0.946 147 R CB 0.805 31.067 30.300 -0.064 0.000 1.208 147 R HN 0.403 nan 8.270 nan 0.000 0.477 148 P HA 0.122 nan 4.420 nan 0.000 0.286 148 P C 0.737 177.469 177.300 -0.947 0.000 1.293 148 P CA -0.153 62.510 63.100 -0.728 0.000 0.770 148 P CB 0.359 31.639 31.700 -0.701 0.000 1.206 149 G N -0.699 107.504 108.800 -0.996 0.000 2.559 149 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 149 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 149 G C 0.815 175.668 174.900 -0.078 0.000 1.126 149 G CA 0.442 45.289 45.100 -0.422 0.000 0.778 149 G HN 0.618 nan 8.290 nan 0.000 0.543 150 Y N -0.347 119.929 120.300 -0.040 0.000 2.578 150 Y HA 0.356 4.905 4.550 -0.000 0.000 0.297 150 Y C 0.789 176.724 175.900 0.058 0.000 1.176 150 Y CA -0.519 57.584 58.100 0.005 0.000 1.315 150 Y CB -0.098 38.353 38.460 -0.015 0.000 1.031 150 Y HN 0.209 nan 8.280 nan 0.000 0.524 151 E N 0.262 120.414 120.200 -0.081 0.000 3.167 151 E HA 0.113 4.463 4.350 -0.000 0.000 0.212 151 E C -0.175 176.499 176.600 0.122 0.000 1.143 151 E CA -0.432 56.012 56.400 0.073 0.000 1.002 151 E CB -0.127 29.584 29.700 0.019 0.000 1.315 151 E HN 0.288 nan 8.360 nan 0.000 0.422 152 F N 0.326 120.274 119.950 -0.003 0.000 2.171 152 F HA -0.108 4.419 4.527 -0.001 0.000 0.300 152 F C 1.148 176.930 175.800 -0.031 0.000 1.090 152 F CA 1.236 59.183 58.000 -0.089 0.000 1.293 152 F CB 0.109 38.960 39.000 -0.249 0.000 1.013 152 F HN 0.304 nan 8.300 nan 0.000 0.486 153 F N -0.433 119.653 119.950 0.226 0.000 2.811 153 F HA 0.062 4.589 4.527 -0.000 0.000 0.301 153 F C 1.516 177.297 175.800 -0.032 0.000 1.151 153 F CA 0.413 58.427 58.000 0.025 0.000 1.412 153 F CB -0.415 38.567 39.000 -0.031 0.000 1.113 153 F HN -0.103 nan 8.300 nan 0.000 0.579 154 L N -1.197 120.106 121.223 0.134 0.000 2.667 154 L HA 0.110 4.449 4.340 -0.000 0.000 0.232 154 L C 0.453 177.376 176.870 0.088 0.000 1.138 154 L CA 0.082 54.977 54.840 0.090 0.000 0.921 154 L CB -0.219 41.888 42.059 0.079 0.000 1.180 154 L HN 0.157 nan 8.230 nan 0.000 0.487 155 H N 1.284 120.323 119.070 -0.051 0.000 2.467 155 H HA 0.157 4.713 4.556 -0.000 0.000 0.326 155 H C -0.090 175.217 175.328 -0.035 0.000 1.094 155 H CA -0.386 55.599 56.048 -0.104 0.000 1.253 155 H CB 1.376 31.007 29.762 -0.218 0.000 1.439 155 H HN 0.148 nan 8.280 nan 0.000 0.479 156 N N 2.914 121.344 118.700 -0.451 0.000 2.235 156 N HA -0.015 4.725 4.740 -0.000 0.000 0.231 156 N C -0.823 174.357 175.510 -0.549 0.000 1.177 156 N CA -0.384 52.439 53.050 -0.378 0.000 0.874 156 N CB 0.401 38.740 38.487 -0.247 0.000 1.097 156 N HN 0.442 nan 8.380 nan 0.000 0.518 157 D N 0.424 120.262 120.400 -0.937 0.000 2.388 157 D HA 0.093 4.733 4.640 -0.000 0.000 0.221 157 D C 0.313 176.306 176.300 -0.512 0.000 1.133 157 D CA 0.052 53.693 54.000 -0.600 0.000 0.831 157 D CB 0.923 41.508 40.800 -0.358 0.000 0.962 157 D HN 0.328 nan 8.370 nan 0.000 0.502 158 V N -1.732 117.798 119.914 -0.640 0.000 2.960 158 V HA 0.519 4.638 4.120 -0.000 0.000 0.315 158 V C -0.015 175.689 176.094 -0.651 0.000 1.087 158 V CA -1.276 60.678 62.300 -0.576 0.000 0.982 158 V CB 2.082 33.514 31.823 -0.652 0.000 1.039 158 V HN -0.225 nan 8.190 nan 0.000 0.437 159 N N 1.731 120.127 118.700 -0.507 0.000 2.402 159 N HA 0.219 4.959 4.740 -0.000 0.000 0.252 159 N C 0.002 175.309 175.510 -0.339 0.000 1.118 159 N CA -0.310 52.518 53.050 -0.369 0.000 0.945 159 N CB 0.195 38.566 38.487 -0.194 0.000 1.147 159 N HN 0.884 nan 8.380 nan 0.000 0.495 160 W N 2.174 123.428 121.300 -0.077 0.000 2.961 160 W HA 0.067 4.727 4.660 -0.000 0.000 0.240 160 W C 1.329 177.903 176.519 0.092 0.000 1.305 160 W CA -0.423 56.919 57.345 -0.004 0.000 1.465 160 W CB 0.146 29.589 29.460 -0.029 0.000 1.135 160 W HN 0.561 nan 8.180 nan 0.000 0.688 161 c N 0.972 119.729 118.600 0.262 0.000 2.576 161 c HA -0.067 4.502 4.570 -0.000 0.000 0.267 161 c C 2.684 176.867 174.090 0.155 0.000 1.364 161 c CA 0.331 56.801 56.329 0.236 0.000 1.723 161 c CB -1.785 40.878 42.510 0.255 0.000 1.778 161 c HN 0.523 nan 8.230 nan 0.000 0.572 162 M N 0.347 120.004 119.600 0.094 0.000 2.346 162 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 162 M C 1.661 178.011 176.300 0.084 0.000 1.064 162 M CA 2.341 57.667 55.300 0.045 0.000 1.083 162 M CB -0.390 32.184 32.600 -0.044 0.000 1.399 162 M HN 0.211 nan 8.290 nan 0.000 0.435 163 A N 0.470 123.372 122.820 0.136 0.000 2.430 163 A HA 0.305 4.624 4.320 -0.000 0.000 0.243 163 A C 0.322 177.980 177.584 0.122 0.000 1.254 163 A CA -0.561 51.557 52.037 0.134 0.000 0.914 163 A CB -0.320 18.784 19.000 0.173 0.000 0.998 163 A HN 0.567 nan 8.150 nan 0.000 0.515 164 N N 0.045 118.819 118.700 0.124 0.000 2.399 164 N HA 0.006 4.745 4.740 -0.000 0.000 0.250 164 N C 0.833 176.390 175.510 0.079 0.000 1.272 164 N CA 0.056 53.170 53.050 0.107 0.000 0.928 164 N CB 0.688 39.244 38.487 0.116 0.000 1.158 164 N HN 0.491 nan 8.380 nan 0.000 0.463 165 E N 0.605 120.844 120.200 0.065 0.000 2.118 165 E HA -0.194 4.155 4.350 -0.000 0.000 0.195 165 E C 0.055 176.682 176.600 0.045 0.000 0.992 165 E CA 1.079 57.508 56.400 0.049 0.000 0.804 165 E CB 0.210 29.933 29.700 0.039 0.000 0.741 165 E HN 0.405 nan 8.360 nan 0.000 0.458 166 N N -0.389 118.340 118.700 0.049 0.000 2.399 166 N HA 0.031 4.770 4.740 -0.000 0.000 0.284 166 N C -0.267 175.284 175.510 0.068 0.000 1.025 166 N CA 0.057 53.135 53.050 0.048 0.000 0.885 166 N CB 1.754 40.261 38.487 0.032 0.000 1.339 166 N HN 0.016 nan 8.380 nan 0.000 0.487 167 S N 0.999 116.742 115.700 0.073 0.000 2.603 167 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 167 S C 0.507 175.179 174.600 0.120 0.000 0.967 167 S CA -0.165 58.092 58.200 0.095 0.000 0.920 167 S CB -0.352 62.891 63.200 0.073 0.000 0.773 167 S HN 0.480 nan 8.310 nan 0.000 0.529 168 T N 3.771 118.388 114.554 0.105 0.000 2.867 168 T HA 0.192 4.542 4.350 -0.000 0.000 0.297 168 T C -0.496 174.317 174.700 0.189 0.000 0.989 168 T CA -0.105 62.073 62.100 0.130 0.000 1.159 168 T CB -0.152 68.767 68.868 0.084 0.000 0.928 168 T HN 0.372 nan 8.240 nan 0.000 0.538 169 F N 3.541 123.551 119.950 0.101 0.000 2.438 169 F HA 0.334 4.860 4.527 -0.001 0.000 0.356 169 F C 0.920 176.847 175.800 0.212 0.000 1.099 169 F CA -0.638 57.442 58.000 0.135 0.000 1.185 169 F CB 0.777 39.834 39.000 0.094 0.000 1.115 169 F HN 0.716 nan 8.300 nan 0.000 0.526 170 H N 4.877 123.521 119.070 -0.710 0.000 2.368 170 H HA 0.293 4.849 4.556 -0.001 0.000 0.311 170 H C -0.070 174.813 175.328 -0.741 0.000 1.042 170 H CA 1.180 56.899 56.048 -0.549 0.000 1.377 170 H CB 0.434 30.038 29.762 -0.263 0.000 1.473 170 H HN 0.707 nan 8.280 nan 0.000 0.593 171 c N -1.746 116.314 118.600 -0.899 0.000 3.295 171 c HA 0.711 5.281 4.570 -0.000 0.000 0.341 171 c C -0.738 173.301 174.090 -0.085 0.000 1.418 171 c CA -0.728 55.314 56.329 -0.478 0.000 1.240 171 c CB 1.385 43.715 42.510 -0.301 0.000 1.562 171 c HN 0.389 nan 8.230 nan 0.000 0.457 172 T N 1.988 116.638 114.554 0.161 0.000 2.829 172 T HA 0.767 5.116 4.350 -0.000 0.000 0.280 172 T C 0.172 174.970 174.700 0.163 0.000 0.999 172 T CA -0.025 62.227 62.100 0.254 0.000 0.983 172 T CB 1.545 70.565 68.868 0.254 0.000 0.968 172 T HN 1.166 nan 8.240 nan 0.000 0.446 173 T N -0.526 114.149 114.554 0.202 0.000 2.952 173 T HA 0.718 5.068 4.350 -0.000 0.000 0.286 173 T C -0.404 174.421 174.700 0.208 0.000 1.024 173 T CA -0.862 61.338 62.100 0.167 0.000 1.029 173 T CB 1.375 70.321 68.868 0.131 0.000 1.094 173 T HN 0.323 nan 8.240 nan 0.000 0.515 174 S N 0.979 116.768 115.700 0.148 0.000 2.745 174 S HA 0.545 5.014 4.470 -0.000 0.000 0.283 174 S C -0.777 173.769 174.600 -0.089 0.000 1.170 174 S CA -0.714 57.501 58.200 0.025 0.000 1.119 174 S CB 0.933 64.309 63.200 0.293 0.000 1.035 174 S HN 0.706 nan 8.310 nan 0.000 0.483 175 V N 4.399 124.213 119.914 -0.167 0.000 2.417 175 V HA 0.396 4.515 4.120 -0.000 0.000 0.291 175 V C -0.155 175.866 176.094 -0.122 0.000 1.024 175 V CA -0.878 61.370 62.300 -0.086 0.000 0.861 175 V CB 1.679 33.508 31.823 0.010 0.000 0.985 175 V HN 0.700 nan 8.190 nan 0.000 0.436 176 L N 6.268 127.434 121.223 -0.095 0.000 2.325 176 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 176 L C 0.819 177.684 176.870 -0.008 0.000 1.089 176 L CA 0.832 55.634 54.840 -0.064 0.000 0.836 176 L CB 1.300 43.314 42.059 -0.075 0.000 1.184 176 L HN 0.557 nan 8.230 nan 0.000 0.444 177 V N 5.485 125.410 119.914 0.019 0.000 2.379 177 V HA 0.338 4.458 4.120 -0.000 0.000 0.243 177 V C 1.189 177.327 176.094 0.073 0.000 1.035 177 V CA 1.148 63.468 62.300 0.034 0.000 1.035 177 V CB -0.202 31.633 31.823 0.020 0.000 0.673 177 V HN 0.993 nan 8.190 nan 0.000 0.457 178 G N -1.355 107.528 108.800 0.139 0.000 2.317 178 G HA2 0.309 4.269 3.960 -0.000 0.000 0.293 178 G HA3 0.309 4.269 3.960 -0.000 0.000 0.293 178 G C -1.519 173.521 174.900 0.233 0.000 1.287 178 G CA -0.962 44.247 45.100 0.182 0.000 0.850 178 G HN 0.085 nan 8.290 nan 0.000 0.515 179 L N 1.053 122.339 121.223 0.105 0.000 2.456 179 L HA 0.490 4.830 4.340 -0.000 0.000 0.272 179 L C 1.498 178.325 176.870 -0.072 0.000 1.189 179 L CA -0.022 54.746 54.840 -0.119 0.000 0.846 179 L CB 0.834 42.796 42.059 -0.161 0.000 1.111 179 L HN 0.916 nan 8.230 nan 0.000 0.475 180 A N 0.000 122.748 122.820 -0.120 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 180 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486