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 2hkr_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 0.000 175.317 175.328 -0.019 0.000 0.993 59 H CA 0.000 56.039 56.048 -0.014 0.000 1.023 59 H CB 0.000 29.758 29.762 -0.007 0.000 1.292 60 I N 0.773 121.324 120.570 -0.032 0.000 2.361 60 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 60 I C 2.790 178.893 176.117 -0.024 0.000 1.133 60 I CA 2.203 63.484 61.300 -0.031 0.000 1.413 60 I CB -1.276 36.695 38.000 -0.049 0.000 1.073 60 I HN 0.733 nan 8.210 nan 0.000 0.424 61 S N 0.831 116.484 115.700 -0.079 0.000 2.442 61 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 61 S C 1.763 176.473 174.600 0.183 0.000 1.007 61 S CA 0.750 58.924 58.200 -0.044 0.000 0.965 61 S CB -0.577 62.509 63.200 -0.191 0.000 0.773 61 S HN 0.517 nan 8.310 nan 0.000 0.504 62 L N 0.649 121.913 121.223 0.068 0.000 2.607 62 L HA 0.344 4.683 4.340 -0.000 0.000 0.228 62 L C -0.071 176.828 176.870 0.048 0.000 1.123 62 L CA -0.068 54.804 54.840 0.054 0.000 0.890 62 L CB -0.221 41.807 42.059 -0.051 0.000 1.103 62 L HN 0.237 nan 8.230 nan 0.000 0.468 63 N N 0.196 118.932 118.700 0.060 0.000 2.762 63 N HA 0.203 4.942 4.740 -0.000 0.000 0.252 63 N C -2.096 173.438 175.510 0.040 0.000 1.269 63 N CA -1.047 52.023 53.050 0.033 0.000 0.799 63 N CB 1.499 39.992 38.487 0.011 0.000 1.173 63 N HN -0.167 nan 8.380 nan 0.000 0.516 64 P HA -0.121 nan 4.420 nan 0.000 0.216 64 P C 0.671 177.948 177.300 -0.038 0.000 1.150 64 P CA 1.271 64.375 63.100 0.008 0.000 0.843 64 P CB 0.466 32.168 31.700 0.003 0.000 0.787 65 D N -1.228 119.160 120.400 -0.020 0.000 2.264 65 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 65 D C 1.690 177.976 176.300 -0.024 0.000 0.966 65 D CA 0.847 54.833 54.000 -0.024 0.000 0.864 65 D CB -0.409 40.382 40.800 -0.015 0.000 0.933 65 D HN 0.253 nan 8.370 nan 0.000 0.499 66 L N -0.344 120.868 121.223 -0.018 0.000 2.529 66 L HA 0.268 4.608 4.340 -0.000 0.000 0.223 66 L C 1.184 178.039 176.870 -0.024 0.000 1.113 66 L CA -0.229 54.600 54.840 -0.018 0.000 0.861 66 L CB -0.105 41.947 42.059 -0.011 0.000 1.012 66 L HN -0.114 nan 8.230 nan 0.000 0.461 67 A N 0.349 123.149 122.820 -0.035 0.000 2.257 67 A HA 0.170 4.490 4.320 -0.000 0.000 0.289 67 A C 0.228 177.776 177.584 -0.059 0.000 1.095 67 A CA -0.463 51.547 52.037 -0.046 0.000 0.836 67 A CB 0.144 19.110 19.000 -0.057 0.000 1.111 67 A HN 0.314 nan 8.150 nan 0.000 0.497 68 N N -0.114 118.554 118.700 -0.052 0.000 2.447 68 N HA 0.170 4.910 4.740 -0.000 0.000 0.263 68 N C 1.153 176.613 175.510 -0.083 0.000 1.226 68 N CA 0.697 53.718 53.050 -0.049 0.000 0.906 68 N CB 0.768 39.241 38.487 -0.024 0.000 1.060 68 N HN 0.727 nan 8.380 nan 0.000 0.468 69 E N 3.523 123.682 120.200 -0.067 0.000 2.085 69 E HA -0.238 4.111 4.350 -0.000 0.000 0.194 69 E C 1.230 177.785 176.600 -0.075 0.000 0.994 69 E CA 1.845 58.199 56.400 -0.077 0.000 0.801 69 E CB -0.594 29.077 29.700 -0.048 0.000 0.743 69 E HN 0.776 nan 8.360 nan 0.000 0.453 70 D N -0.254 120.118 120.400 -0.046 0.000 2.221 70 D HA -0.126 4.514 4.640 -0.000 0.000 0.204 70 D C 1.874 178.155 176.300 -0.030 0.000 0.982 70 D CA 1.380 55.365 54.000 -0.026 0.000 0.857 70 D CB -0.194 40.603 40.800 -0.005 0.000 0.934 70 D HN 0.727 nan 8.370 nan 0.000 0.475 71 E N 0.141 120.304 120.200 -0.061 0.000 2.051 71 E HA -0.117 4.233 4.350 -0.000 0.000 0.189 71 E C 2.136 178.583 176.600 -0.256 0.000 0.979 71 E CA 0.893 57.255 56.400 -0.064 0.000 0.803 71 E CB 0.258 29.945 29.700 -0.021 0.000 0.761 71 E HN 0.183 nan 8.360 nan 0.000 0.451 72 V N -0.209 119.413 119.914 -0.485 0.000 2.809 72 V HA -0.059 4.060 4.120 -0.000 0.000 0.256 72 V C 1.101 177.087 176.094 -0.180 0.000 1.080 72 V CA 1.499 63.327 62.300 -0.787 0.000 1.102 72 V CB -0.406 31.026 31.823 -0.653 0.000 0.705 72 V HN 0.138 nan 8.190 nan 0.000 0.475 73 N N 1.201 119.851 118.700 -0.082 0.000 2.383 73 N HA 0.140 4.879 4.740 -0.000 0.000 0.192 73 N C 0.583 176.126 175.510 0.055 0.000 1.141 73 N CA 0.783 53.837 53.050 0.007 0.000 0.851 73 N CB 0.267 38.745 38.487 -0.014 0.000 0.976 73 N HN 0.629 nan 8.380 nan 0.000 0.465 74 S N -0.754 115.007 115.700 0.102 0.000 2.525 74 S HA 0.190 4.659 4.470 -0.000 0.000 0.290 74 S C 1.373 176.111 174.600 0.231 0.000 1.152 74 S CA -0.694 57.587 58.200 0.136 0.000 1.072 74 S CB 0.780 64.057 63.200 0.128 0.000 1.027 74 S HN 0.290 nan 8.310 nan 0.000 0.500 75 c N 2.678 121.371 118.600 0.155 0.000 2.422 75 c HA 0.013 4.583 4.570 -0.000 0.000 0.286 75 c C 1.674 175.882 174.090 0.195 0.000 1.412 75 c CA 0.268 56.690 56.329 0.155 0.000 1.786 75 c CB -1.184 41.368 42.510 0.070 0.000 1.835 75 c HN 0.811 nan 8.230 nan 0.000 0.533 76 D N -1.170 119.343 120.400 0.188 0.000 2.349 76 D HA 0.023 4.663 4.640 -0.000 0.000 0.215 76 D C 0.522 176.960 176.300 0.230 0.000 1.016 76 D CA -0.017 54.088 54.000 0.176 0.000 0.870 76 D CB -0.299 40.586 40.800 0.141 0.000 0.917 76 D HN 0.631 nan 8.370 nan 0.000 0.524 77 Y N 2.308 122.671 120.300 0.104 0.000 2.810 77 Y HA -0.187 4.363 4.550 -0.000 0.000 0.332 77 Y C 1.860 177.727 175.900 -0.055 0.000 1.243 77 Y CA -0.631 57.472 58.100 0.006 0.000 1.537 77 Y CB 0.577 38.938 38.460 -0.166 0.000 1.265 77 Y HN 0.115 nan 8.280 nan 0.000 0.572 78 W N 6.796 127.840 121.300 -0.427 0.000 2.342 78 W HA -0.253 4.407 4.660 0.000 0.000 0.297 78 W C 1.224 177.572 176.519 -0.284 0.000 1.213 78 W CA 1.551 58.720 57.345 -0.293 0.000 1.251 78 W CB -0.546 28.757 29.460 -0.261 0.000 1.136 78 W HN 0.685 nan 8.180 nan 0.000 0.526 79 R N 0.001 119.560 120.500 -1.568 0.000 2.299 79 R HA -0.015 4.325 4.340 -0.000 0.000 0.197 79 R C 0.847 176.946 176.300 -0.334 0.000 0.971 79 R CA 0.925 56.276 56.100 -1.247 0.000 1.030 79 R CB -1.005 28.272 30.300 -1.705 0.000 0.932 79 R HN 0.082 nan 8.270 nan 0.000 0.477 80 H N 0.744 119.743 119.070 -0.118 0.000 2.660 80 H HA 0.098 4.654 4.556 -0.000 0.000 0.310 80 H C 1.175 176.525 175.328 0.036 0.000 1.080 80 H CA -0.757 55.338 56.048 0.079 0.000 1.145 80 H CB 0.052 29.864 29.762 0.084 0.000 1.432 80 H HN 0.454 nan 8.280 nan 0.000 0.542 81 c N -1.247 117.465 118.600 0.186 0.000 2.500 81 c HA 0.500 5.070 4.570 -0.000 0.000 0.273 81 c C 1.712 175.818 174.090 0.026 0.000 1.428 81 c CA 0.297 56.697 56.329 0.118 0.000 1.766 81 c CB -0.736 41.869 42.510 0.157 0.000 1.817 81 c HN 0.483 nan 8.230 nan 0.000 0.543 82 A N 0.375 123.127 122.820 -0.112 0.000 2.674 82 A HA 0.600 4.919 4.320 -0.000 0.000 0.286 82 A C -0.155 176.986 177.584 -0.737 0.000 0.980 82 A CA -0.060 51.784 52.037 -0.321 0.000 1.028 82 A CB -0.127 18.785 19.000 -0.147 0.000 1.199 82 A HN 0.310 nan 8.150 nan 0.000 0.499 83 V N 1.443 121.003 119.914 -0.591 0.000 2.432 83 V HA 0.266 4.386 4.120 -0.000 0.000 0.271 83 V C -0.462 175.441 176.094 -0.320 0.000 1.046 83 V CA -0.152 61.838 62.300 -0.517 0.000 0.945 83 V CB 1.296 32.934 31.823 -0.309 0.000 0.992 83 V HN 0.535 nan 8.190 nan 0.000 0.471 84 D N 3.889 124.101 120.400 -0.313 0.000 2.461 84 D HA 0.650 5.290 4.640 -0.000 0.000 0.240 84 D C 0.126 176.232 176.300 -0.322 0.000 1.094 84 D CA 0.679 54.504 54.000 -0.291 0.000 0.868 84 D CB 0.968 41.587 40.800 -0.300 0.000 1.062 84 D HN 0.836 nan 8.370 nan 0.000 0.530 85 G N 1.671 110.279 108.800 -0.320 0.000 2.352 85 G HA2 0.137 4.096 3.960 -0.000 0.000 0.283 85 G HA3 0.137 4.096 3.960 -0.000 0.000 0.283 85 G C -1.403 173.312 174.900 -0.307 0.000 1.308 85 G CA -1.046 43.850 45.100 -0.340 0.000 0.892 85 G HN 0.211 nan 8.290 nan 0.000 0.504 86 F N 0.926 120.973 119.950 0.162 0.000 2.411 86 F HA 0.556 5.083 4.527 -0.000 0.000 0.350 86 F C 1.112 176.872 175.800 -0.068 0.000 1.114 86 F CA -0.790 57.205 58.000 -0.008 0.000 1.135 86 F CB 1.319 40.267 39.000 -0.087 0.000 1.120 86 F HN 0.182 nan 8.300 nan 0.000 0.495 87 L N 3.397 124.652 121.223 0.053 0.000 2.462 87 L HA -0.021 4.319 4.340 -0.000 0.000 0.272 87 L C 0.890 177.746 176.870 -0.023 0.000 1.166 87 L CA -0.411 54.395 54.840 -0.056 0.000 0.880 87 L CB 0.381 42.355 42.059 -0.142 0.000 1.142 87 L HN 0.936 nan 8.230 nan 0.000 0.473 88 c N 0.485 119.075 118.600 -0.016 0.000 2.419 88 c HA -0.151 4.419 4.570 -0.000 0.000 0.281 88 c C 2.777 176.860 174.090 -0.012 0.000 1.336 88 c CA 1.153 57.470 56.329 -0.020 0.000 1.770 88 c CB -0.991 41.530 42.510 0.018 0.000 1.929 88 c HN 1.040 nan 8.230 nan 0.000 0.509 89 S N -1.021 114.677 115.700 -0.002 0.000 2.507 89 S HA -0.117 4.353 4.470 -0.000 0.000 0.235 89 S C 1.204 175.795 174.600 -0.016 0.000 0.988 89 S CA 1.393 59.591 58.200 -0.003 0.000 0.944 89 S CB -0.735 62.469 63.200 0.008 0.000 0.762 89 S HN 0.710 nan 8.310 nan 0.000 0.526 90 c N 0.340 118.926 118.600 -0.024 0.000 2.791 90 c HA 0.404 4.974 4.570 -0.000 0.000 0.270 90 c C 1.499 175.561 174.090 -0.047 0.000 1.257 90 c CA -0.679 55.632 56.329 -0.030 0.000 1.699 90 c CB -1.655 40.841 42.510 -0.024 0.000 1.904 90 c HN 0.687 nan 8.230 nan 0.000 0.603 91 c N 0.625 119.195 118.600 -0.050 0.000 2.994 91 c HA 0.502 5.072 4.570 -0.000 0.000 0.284 91 c C 1.838 175.929 174.090 0.001 0.000 1.404 91 c CA 0.415 56.705 56.329 -0.065 0.000 1.775 91 c CB -1.385 41.027 42.510 -0.163 0.000 2.458 91 c HN 0.771 nan 8.230 nan 0.000 0.593 92 G N 0.709 109.508 108.800 -0.002 0.000 2.175 92 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.244 92 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.244 92 G C 0.337 175.244 174.900 0.012 0.000 0.982 92 G CA 0.165 45.269 45.100 0.008 0.000 0.641 92 G HN 0.791 nan 8.290 nan 0.000 0.527 93 G N -1.137 107.671 108.800 0.014 0.000 2.990 93 G HA2 0.933 4.893 3.960 -0.000 0.000 0.208 93 G HA3 0.933 4.893 3.960 -0.000 0.000 0.208 93 G C 0.165 175.069 174.900 0.006 0.000 1.334 93 G CA 0.894 46.002 45.100 0.015 0.000 1.024 93 G HN 1.411 nan 8.290 nan 0.000 0.574 94 T N -4.939 109.621 114.554 0.010 0.000 2.742 94 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 94 T C 1.228 175.944 174.700 0.026 0.000 1.025 94 T CA 0.458 62.563 62.100 0.009 0.000 1.020 94 T CB 1.042 69.911 68.868 0.001 0.000 1.317 94 T HN 0.239 nan 8.240 nan 0.000 0.538 95 T N 1.362 115.937 114.554 0.035 0.000 2.849 95 T HA -0.038 4.311 4.350 -0.000 0.000 0.270 95 T C 1.564 176.296 174.700 0.053 0.000 1.066 95 T CA 2.059 64.203 62.100 0.074 0.000 1.130 95 T CB -0.671 68.244 68.868 0.080 0.000 0.864 95 T HN 0.966 nan 8.240 nan 0.000 0.481 96 T N -0.330 114.238 114.554 0.023 0.000 3.200 96 T HA 0.310 4.660 4.350 -0.000 0.000 0.284 96 T C 0.229 174.928 174.700 -0.002 0.000 1.009 96 T CA -0.430 61.673 62.100 0.005 0.000 0.907 96 T CB 0.145 69.007 68.868 -0.010 0.000 1.120 96 T HN 0.393 nan 8.240 nan 0.000 0.534 97 T N -0.726 113.833 114.554 0.009 0.000 2.916 97 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 97 T C -0.153 174.559 174.700 0.020 0.000 1.031 97 T CA -0.674 61.429 62.100 0.006 0.000 0.993 97 T CB 0.764 69.632 68.868 0.001 0.000 1.045 97 T HN 0.219 nan 8.240 nan 0.000 0.454 98 c N 4.426 123.040 118.600 0.023 0.000 2.644 98 c HA 0.424 4.994 4.570 -0.000 0.000 0.417 98 c C -1.759 172.355 174.090 0.040 0.000 1.304 98 c CA -0.565 55.790 56.329 0.043 0.000 2.035 98 c CB -0.318 42.217 42.510 0.041 0.000 2.673 98 c HN 0.711 nan 8.230 nan 0.000 0.602 99 P HA 0.106 nan 4.420 nan 0.000 0.267 99 P C -2.463 174.843 177.300 0.010 0.000 1.201 99 P CA -0.536 62.599 63.100 0.059 0.000 0.775 99 P CB -0.308 31.487 31.700 0.157 0.000 0.854 100 P HA -0.013 nan 4.420 nan 0.000 0.261 100 P C 0.961 178.224 177.300 -0.061 0.000 1.173 100 P CA 1.611 64.694 63.100 -0.028 0.000 0.760 100 P CB -0.090 31.595 31.700 -0.025 0.000 0.783 101 G N 1.786 110.552 108.800 -0.058 0.000 2.148 101 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.254 101 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.254 101 G C 0.173 175.008 174.900 -0.108 0.000 0.981 101 G CA 0.297 45.351 45.100 -0.077 0.000 0.670 101 G HN 0.821 nan 8.290 nan 0.000 0.528 102 S N -0.880 114.761 115.700 -0.100 0.000 2.568 102 S HA 0.825 5.294 4.470 -0.000 0.000 0.302 102 S C -0.378 174.214 174.600 -0.013 0.000 1.082 102 S CA 0.047 58.195 58.200 -0.086 0.000 1.009 102 S CB 2.611 65.745 63.200 -0.110 0.000 1.069 102 S HN 0.543 nan 8.310 nan 0.000 0.500 103 T N 3.706 118.267 114.554 0.012 0.000 2.797 103 T HA 0.562 4.912 4.350 -0.000 0.000 0.279 103 T C -2.815 171.922 174.700 0.062 0.000 0.991 103 T CA -1.325 60.794 62.100 0.031 0.000 0.979 103 T CB 1.387 70.275 68.868 0.033 0.000 0.943 103 T HN 0.447 nan 8.240 nan 0.000 0.444 104 P HA 0.129 nan 4.420 nan 0.000 0.269 104 P C -0.209 177.167 177.300 0.128 0.000 1.209 104 P CA -0.408 62.738 63.100 0.077 0.000 0.776 104 P CB 0.319 32.023 31.700 0.006 0.000 0.876 105 S N 3.110 118.938 115.700 0.214 0.000 2.548 105 S HA 0.270 4.740 4.470 -0.000 0.000 0.277 105 S C -1.564 173.224 174.600 0.313 0.000 1.315 105 S CA -0.953 57.407 58.200 0.267 0.000 1.050 105 S CB 0.445 63.840 63.200 0.324 0.000 0.918 105 S HN 0.361 nan 8.310 nan 0.000 0.497 106 P HA 0.149 nan 4.420 nan 0.000 0.236 106 P C 0.424 177.868 177.300 0.240 0.000 1.177 106 P CA 0.380 63.605 63.100 0.210 0.000 0.773 106 P CB -0.256 31.533 31.700 0.148 0.000 0.878 107 I N -3.108 117.604 120.570 0.237 0.000 2.957 107 I HA 0.749 4.919 4.170 -0.000 0.000 0.310 107 I C -0.363 175.681 176.117 -0.120 0.000 1.063 107 I CA -1.213 60.162 61.300 0.125 0.000 1.033 107 I CB 2.389 40.601 38.000 0.354 0.000 1.230 107 I HN -0.191 nan 8.210 nan 0.000 0.447 111 G N 2.761 111.676 108.800 0.193 0.000 2.498 111 G HA2 0.753 4.713 3.960 -0.000 0.000 0.312 111 G HA3 0.753 4.713 3.960 -0.000 0.000 0.312 111 G C -1.213 173.777 174.900 0.150 0.000 1.230 111 G CA -0.406 44.855 45.100 0.267 0.000 0.968 111 G HN 0.411 nan 8.290 nan 0.000 0.481 112 T N 0.244 114.888 114.554 0.150 0.000 2.791 112 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 112 T C -0.627 174.190 174.700 0.194 0.000 0.999 112 T CA -0.184 62.003 62.100 0.145 0.000 0.952 112 T CB 0.623 69.555 68.868 0.106 0.000 0.938 112 T HN 0.591 nan 8.240 nan 0.000 0.444 113 c N 2.551 121.313 118.600 0.270 0.000 2.563 113 c HA 0.524 5.093 4.570 -0.000 0.000 0.314 113 c C 0.050 174.402 174.090 0.437 0.000 1.199 113 c CA -1.010 55.531 56.329 0.353 0.000 1.564 113 c CB 0.627 43.360 42.510 0.371 0.000 2.173 113 c HN 0.993 nan 8.230 nan 0.000 0.485 114 H N 2.225 121.444 119.070 0.248 0.000 2.580 114 H HA 0.325 4.881 4.556 -0.001 0.000 0.322 114 H C 0.077 175.392 175.328 -0.022 0.000 1.082 114 H CA 0.481 56.585 56.048 0.093 0.000 1.383 114 H CB 0.550 30.326 29.762 0.023 0.000 1.450 114 H HN 0.631 nan 8.280 nan 0.000 0.505 115 N N 6.615 124.775 118.700 -0.900 0.000 2.462 115 N HA 0.125 4.865 4.740 -0.000 0.000 0.242 115 N C -2.080 172.843 175.510 -0.979 0.000 1.010 115 N CA -2.390 49.837 53.050 -1.372 0.000 0.939 115 N CB 1.270 38.788 38.487 -1.614 0.000 1.127 115 N HN 0.480 nan 8.380 nan 0.000 0.509 116 P HA -0.053 nan 4.420 nan 0.000 0.233 116 P C 0.613 177.656 177.300 -0.428 0.000 1.167 116 P CA 0.939 63.796 63.100 -0.405 0.000 0.770 116 P CB 0.319 31.843 31.700 -0.295 0.000 0.837 117 H N 1.097 119.980 119.070 -0.311 0.000 2.343 117 H HA -0.047 4.508 4.556 -0.001 0.000 0.303 117 H C 1.306 176.528 175.328 -0.176 0.000 1.068 117 H CA 1.887 57.816 56.048 -0.198 0.000 1.359 117 H CB -0.336 29.314 29.762 -0.187 0.000 1.402 117 H HN 0.330 nan 8.280 nan 0.000 0.515 118 D N -1.244 119.079 120.400 -0.128 0.000 2.398 118 D HA 0.091 4.731 4.640 -0.000 0.000 0.210 118 D C 1.531 177.752 176.300 -0.132 0.000 1.094 118 D CA 0.607 54.549 54.000 -0.097 0.000 0.839 118 D CB 0.149 40.916 40.800 -0.055 0.000 0.963 118 D HN 0.378 nan 8.370 nan 0.000 0.506 119 G N 0.415 109.073 108.800 -0.236 0.000 2.148 119 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 119 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 119 G C 0.074 174.868 174.900 -0.177 0.000 0.981 119 G CA 0.488 45.487 45.100 -0.168 0.000 0.670 119 G HN 0.502 nan 8.290 nan 0.000 0.528 120 K N 0.081 120.283 120.400 -0.330 0.000 2.238 120 K HA 0.568 4.888 4.320 -0.000 0.000 0.239 120 K C -1.009 175.356 176.600 -0.392 0.000 0.987 120 K CA -1.003 55.096 56.287 -0.312 0.000 0.857 120 K CB 1.267 33.537 32.500 -0.383 0.000 1.154 120 K HN 0.045 nan 8.250 nan 0.000 0.439 121 D N 1.002 121.206 120.400 -0.326 0.000 2.192 121 D HA 0.296 4.935 4.640 -0.000 0.000 0.246 121 D C -0.970 175.131 176.300 -0.331 0.000 1.042 121 D CA -0.094 53.819 54.000 -0.144 0.000 0.847 121 D CB 1.026 41.828 40.800 0.003 0.000 1.186 121 D HN 0.298 nan 8.370 nan 0.000 0.461 122 Y N 0.393 120.758 120.300 0.108 0.000 2.462 122 Y HA 0.292 4.842 4.550 -0.000 0.000 0.346 122 Y C -0.053 175.912 175.900 0.108 0.000 0.976 122 Y CA -1.254 56.924 58.100 0.131 0.000 1.044 122 Y CB 1.797 40.412 38.460 0.259 0.000 1.230 122 Y HN 0.183 nan 8.280 nan 0.000 0.455 123 L N 4.966 126.308 121.223 0.198 0.000 2.361 123 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 123 L C -1.133 175.765 176.870 0.046 0.000 1.113 123 L CA 0.035 54.932 54.840 0.095 0.000 0.849 123 L CB -0.166 41.923 42.059 0.051 0.000 1.155 123 L HN 0.358 nan 8.230 nan 0.000 0.452 124 I N 4.735 125.272 120.570 -0.055 0.000 2.410 124 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 124 I C -0.045 175.803 176.117 -0.447 0.000 1.009 124 I CA -0.402 60.738 61.300 -0.268 0.000 1.111 124 I CB 1.402 39.156 38.000 -0.410 0.000 1.262 124 I HN 0.711 nan 8.210 nan 0.000 0.443 125 S N 6.102 121.587 115.700 -0.358 0.000 2.430 125 S HA 0.458 4.928 4.470 -0.000 0.000 0.289 125 S C -0.734 173.614 174.600 -0.419 0.000 1.143 125 S CA -0.452 57.544 58.200 -0.340 0.000 1.067 125 S CB 0.156 63.277 63.200 -0.132 0.000 0.964 125 S HN 0.369 nan 8.310 nan 0.000 0.485 126 Y N 3.520 123.725 120.300 -0.157 0.000 2.714 126 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 126 Y C 1.260 177.077 175.900 -0.139 0.000 1.220 126 Y CA -0.622 57.427 58.100 -0.085 0.000 1.513 126 Y CB -0.061 38.357 38.460 -0.070 0.000 1.435 126 Y HN 0.658 nan 8.280 nan 0.000 0.489 127 H N 1.698 120.812 119.070 0.073 0.000 2.629 127 H HA 0.118 4.674 4.556 -0.001 0.000 0.357 127 H C -0.442 174.996 175.328 0.183 0.000 1.121 127 H CA -0.103 56.006 56.048 0.101 0.000 1.406 127 H CB 1.129 30.925 29.762 0.057 0.000 1.456 127 H HN 0.522 nan 8.280 nan 0.000 0.579 128 D N 0.933 121.544 120.400 0.351 0.000 2.332 128 D HA 0.217 4.857 4.640 -0.000 0.000 0.252 128 D C -0.186 176.265 176.300 0.251 0.000 1.050 128 D CA -0.227 53.984 54.000 0.351 0.000 0.970 128 D CB 1.404 42.489 40.800 0.474 0.000 1.141 128 D HN 0.391 nan 8.370 nan 0.000 0.485 129 c N 0.936 119.641 118.600 0.175 0.000 2.376 129 c HA 0.690 5.260 4.570 -0.000 0.000 0.335 129 c C 0.144 174.300 174.090 0.110 0.000 1.229 129 c CA -0.604 55.803 56.329 0.129 0.000 1.867 129 c CB 0.275 42.858 42.510 0.121 0.000 2.319 129 c HN 0.565 nan 8.230 nan 0.000 0.515 130 c N 0.686 119.345 118.600 0.098 0.000 3.080 130 c HA 0.889 5.458 4.570 -0.000 0.000 0.307 130 c C 1.021 175.131 174.090 0.033 0.000 1.311 130 c CA 0.393 56.779 56.329 0.095 0.000 1.533 130 c CB 0.903 43.492 42.510 0.132 0.000 1.970 130 c HN 1.301 nan 8.230 nan 0.000 0.467 131 G N 1.349 110.168 108.800 0.031 0.000 2.141 131 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.242 131 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.242 131 G C -0.408 174.454 174.900 -0.063 0.000 0.982 131 G CA 0.311 45.408 45.100 -0.005 0.000 0.662 131 G HN 0.747 nan 8.290 nan 0.000 0.527 132 K N 0.348 120.687 120.400 -0.101 0.000 2.477 132 K HA 0.600 4.919 4.320 -0.000 0.000 0.255 132 K C 0.649 177.237 176.600 -0.021 0.000 0.952 132 K CA -0.259 55.926 56.287 -0.169 0.000 0.826 132 K CB 1.723 33.912 32.500 -0.518 0.000 1.331 132 K HN 0.242 nan 8.250 nan 0.000 0.437 133 T N -1.023 113.538 114.554 0.012 0.000 2.766 133 T HA 0.307 4.656 4.350 -0.000 0.000 0.295 133 T C 0.555 175.333 174.700 0.131 0.000 1.024 133 T CA -0.884 61.259 62.100 0.070 0.000 1.018 133 T CB 0.665 69.554 68.868 0.035 0.000 1.002 133 T HN 0.608 nan 8.240 nan 0.000 0.532 134 A N 0.065 122.932 122.820 0.079 0.000 2.567 134 A HA 0.159 4.479 4.320 -0.000 0.000 0.240 134 A C 1.850 179.257 177.584 -0.295 0.000 1.053 134 A CA -0.098 51.929 52.037 -0.017 0.000 0.755 134 A CB -0.807 18.257 19.000 0.106 0.000 0.978 134 A HN 1.175 nan 8.150 nan 0.000 0.507 135 c N 2.401 120.626 118.600 -0.625 0.000 2.446 135 c HA 0.262 4.832 4.570 -0.000 0.000 0.277 135 c C 2.234 175.859 174.090 -0.774 0.000 1.275 135 c CA 1.604 57.531 56.329 -0.670 0.000 1.727 135 c CB -1.508 40.525 42.510 -0.795 0.000 2.010 135 c HN 2.136 nan 8.230 nan 0.000 0.486 136 G N 0.284 108.122 108.800 -1.603 0.000 2.225 136 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.254 136 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.254 136 G C 0.166 174.750 174.900 -0.528 0.000 0.988 136 G CA 0.461 44.906 45.100 -1.093 0.000 0.625 136 G HN 0.686 nan 8.290 nan 0.000 0.527 137 R N -1.267 118.990 120.500 -0.404 0.000 2.532 137 R HA 0.618 4.957 4.340 -0.000 0.000 0.295 137 R C 0.890 177.243 176.300 0.089 0.000 0.968 137 R CA 0.007 56.052 56.100 -0.091 0.000 0.916 137 R CB 1.209 31.444 30.300 -0.108 0.000 1.124 137 R HN 0.669 nan 8.270 nan 0.000 0.463 138 c N 2.024 120.680 118.600 0.092 0.000 3.896 138 c HA -0.139 4.430 4.570 -0.000 0.000 0.300 138 c C 0.521 174.701 174.090 0.150 0.000 1.322 138 c CA 0.409 56.793 56.329 0.092 0.000 2.130 138 c CB -2.356 40.178 42.510 0.040 0.000 1.363 138 c HN 0.785 nan 8.230 nan 0.000 0.642 139 Q N -0.028 119.896 119.800 0.206 0.000 2.297 139 Q HA 0.447 4.787 4.340 -0.000 0.000 0.267 139 Q C 0.035 176.024 176.000 -0.019 0.000 1.006 139 Q CA 0.281 56.138 55.803 0.091 0.000 0.896 139 Q CB 0.482 29.284 28.738 0.107 0.000 1.186 139 Q HN 0.814 nan 8.270 nan 0.000 0.392 140 c N 3.448 121.990 118.600 -0.096 0.000 2.667 140 c HA 0.520 5.090 4.570 -0.000 0.000 0.323 140 c C 0.095 174.103 174.090 -0.137 0.000 1.214 140 c CA -0.821 55.453 56.329 -0.091 0.000 1.721 140 c CB 1.512 43.968 42.510 -0.090 0.000 2.275 140 c HN 0.979 nan 8.230 nan 0.000 0.491 141 N N 0.417 119.053 118.700 -0.107 0.000 2.651 141 N HA 0.193 4.933 4.740 -0.000 0.000 0.277 141 N C -0.806 174.647 175.510 -0.095 0.000 1.787 141 N CA 0.041 53.017 53.050 -0.123 0.000 0.818 141 N CB 0.493 38.915 38.487 -0.108 0.000 1.316 141 N HN 0.747 nan 8.380 nan 0.000 0.503 142 T N 0.232 114.727 114.554 -0.098 0.000 2.909 142 T HA 0.321 4.671 4.350 -0.000 0.000 0.286 142 T C 0.560 175.208 174.700 -0.086 0.000 1.002 142 T CA -0.291 61.771 62.100 -0.064 0.000 1.074 142 T CB 1.580 70.432 68.868 -0.027 0.000 0.984 142 T HN 0.122 nan 8.240 nan 0.000 0.495 143 Q N 0.574 120.346 119.800 -0.046 0.000 2.055 143 Q HA 0.147 4.487 4.340 -0.000 0.000 0.226 143 Q C -0.201 175.795 176.000 -0.007 0.000 0.805 143 Q CA -0.122 55.657 55.803 -0.041 0.000 1.072 143 Q CB 0.666 29.383 28.738 -0.034 0.000 1.219 143 Q HN 0.621 nan 8.270 nan 0.000 0.451 144 T N 1.661 116.223 114.554 0.012 0.000 2.829 144 T HA 0.105 4.455 4.350 -0.000 0.000 0.293 144 T C 0.785 175.514 174.700 0.048 0.000 0.970 144 T CA 0.280 62.404 62.100 0.040 0.000 1.168 144 T CB 0.227 69.136 68.868 0.068 0.000 0.911 144 T HN 0.344 nan 8.240 nan 0.000 0.535 145 R N 0.052 120.578 120.500 0.043 0.000 4.000 145 R HA -0.149 4.191 4.340 -0.000 0.000 0.362 145 R C 0.359 176.685 176.300 0.043 0.000 1.183 145 R CA 0.788 56.917 56.100 0.048 0.000 1.011 145 R CB -0.826 29.512 30.300 0.063 0.000 1.501 145 R HN 0.657 nan 8.270 nan 0.000 0.553 146 E N 1.643 121.860 120.200 0.029 0.000 2.373 146 E HA 0.123 4.473 4.350 -0.000 0.000 0.267 146 E C -0.238 176.377 176.600 0.025 0.000 1.032 146 E CA 0.312 56.727 56.400 0.024 0.000 0.889 146 E CB 0.611 30.308 29.700 -0.005 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.341 123.857 120.500 0.027 0.000 2.867 147 R HA 0.512 4.852 4.340 -0.000 0.000 0.268 147 R C -2.320 173.899 176.300 -0.134 0.000 1.014 147 R CA -2.216 53.855 56.100 -0.048 0.000 0.946 147 R CB 0.820 31.085 30.300 -0.058 0.000 1.208 147 R HN 0.404 nan 8.270 nan 0.000 0.477 148 P HA 0.109 nan 4.420 nan 0.000 0.277 148 P C 0.778 177.509 177.300 -0.948 0.000 1.276 148 P CA -0.153 62.516 63.100 -0.719 0.000 0.788 148 P CB 0.350 31.639 31.700 -0.686 0.000 1.114 149 G N -0.610 107.583 108.800 -1.010 0.000 2.559 149 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.216 149 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.216 149 G C 0.849 175.699 174.900 -0.083 0.000 1.126 149 G CA 0.510 45.350 45.100 -0.433 0.000 0.778 149 G HN 0.629 nan 8.290 nan 0.000 0.543 150 Y N -0.337 119.937 120.300 -0.043 0.000 2.578 150 Y HA 0.357 4.907 4.550 -0.000 0.000 0.297 150 Y C 0.780 176.714 175.900 0.058 0.000 1.176 150 Y CA -0.496 57.606 58.100 0.003 0.000 1.315 150 Y CB -0.112 38.337 38.460 -0.018 0.000 1.031 150 Y HN 0.206 nan 8.280 nan 0.000 0.524 151 E N 0.288 120.440 120.200 -0.079 0.000 3.167 151 E HA 0.113 4.462 4.350 -0.000 0.000 0.212 151 E C -0.191 176.482 176.600 0.121 0.000 1.143 151 E CA -0.439 56.005 56.400 0.073 0.000 1.002 151 E CB -0.097 29.613 29.700 0.017 0.000 1.315 151 E HN 0.277 nan 8.360 nan 0.000 0.422 152 F N 0.385 120.332 119.950 -0.005 0.000 2.171 152 F HA -0.102 4.425 4.527 -0.001 0.000 0.300 152 F C 1.125 176.907 175.800 -0.031 0.000 1.090 152 F CA 1.222 59.169 58.000 -0.089 0.000 1.293 152 F CB 0.108 38.960 39.000 -0.246 0.000 1.013 152 F HN 0.313 nan 8.300 nan 0.000 0.486 153 F N -0.419 119.654 119.950 0.205 0.000 2.811 153 F HA 0.082 4.608 4.527 -0.000 0.000 0.301 153 F C 1.456 177.228 175.800 -0.047 0.000 1.151 153 F CA 0.347 58.346 58.000 -0.002 0.000 1.412 153 F CB -0.343 38.629 39.000 -0.046 0.000 1.113 153 F HN -0.105 nan 8.300 nan 0.000 0.579 154 L N -1.177 120.125 121.223 0.132 0.000 2.667 154 L HA 0.123 4.462 4.340 -0.000 0.000 0.232 154 L C 0.398 177.326 176.870 0.097 0.000 1.138 154 L CA 0.087 54.982 54.840 0.093 0.000 0.921 154 L CB -0.181 41.928 42.059 0.082 0.000 1.180 154 L HN 0.157 nan 8.230 nan 0.000 0.487 155 H N 1.251 120.297 119.070 -0.040 0.000 2.459 155 H HA 0.156 4.712 4.556 -0.000 0.000 0.332 155 H C -0.036 175.285 175.328 -0.013 0.000 1.094 155 H CA -0.377 55.620 56.048 -0.085 0.000 1.224 155 H CB 1.423 31.072 29.762 -0.187 0.000 1.449 155 H HN 0.137 nan 8.280 nan 0.000 0.484 156 N N 2.954 121.402 118.700 -0.420 0.000 2.200 156 N HA -0.029 4.710 4.740 -0.000 0.000 0.224 156 N C -0.732 174.458 175.510 -0.532 0.000 1.179 156 N CA -0.345 52.492 53.050 -0.354 0.000 0.877 156 N CB 0.395 38.747 38.487 -0.225 0.000 1.072 156 N HN 0.454 nan 8.380 nan 0.000 0.519 157 D N 0.500 120.353 120.400 -0.912 0.000 2.358 157 D HA 0.082 4.722 4.640 -0.000 0.000 0.224 157 D C 0.371 176.367 176.300 -0.505 0.000 1.123 157 D CA 0.086 53.736 54.000 -0.585 0.000 0.833 157 D CB 0.850 41.441 40.800 -0.347 0.000 0.946 157 D HN 0.328 nan 8.370 nan 0.000 0.505 158 V N -1.681 117.853 119.914 -0.633 0.000 2.919 158 V HA 0.507 4.626 4.120 -0.000 0.000 0.316 158 V C -0.023 175.670 176.094 -0.669 0.000 1.077 158 V CA -1.299 60.656 62.300 -0.575 0.000 0.977 158 V CB 2.061 33.502 31.823 -0.637 0.000 1.039 158 V HN -0.229 nan 8.190 nan 0.000 0.441 159 N N 1.702 120.085 118.700 -0.528 0.000 2.402 159 N HA 0.224 4.964 4.740 -0.000 0.000 0.252 159 N C -0.003 175.274 175.510 -0.388 0.000 1.118 159 N CA -0.314 52.499 53.050 -0.394 0.000 0.945 159 N CB 0.291 38.654 38.487 -0.207 0.000 1.147 159 N HN 0.880 nan 8.380 nan 0.000 0.495 160 W N 2.179 123.432 121.300 -0.078 0.000 2.961 160 W HA 0.074 4.734 4.660 -0.000 0.000 0.240 160 W C 1.341 177.911 176.519 0.086 0.000 1.305 160 W CA -0.400 56.940 57.345 -0.008 0.000 1.465 160 W CB 0.138 29.579 29.460 -0.032 0.000 1.135 160 W HN 0.563 nan 8.180 nan 0.000 0.688 161 c N 1.052 119.802 118.600 0.250 0.000 2.573 161 c HA -0.071 4.498 4.570 -0.000 0.000 0.273 161 c C 2.668 176.846 174.090 0.146 0.000 1.346 161 c CA 0.334 56.798 56.329 0.225 0.000 1.702 161 c CB -1.858 40.800 42.510 0.245 0.000 1.751 161 c HN 0.518 nan 8.230 nan 0.000 0.583 162 M N 0.303 119.953 119.600 0.084 0.000 2.346 162 M HA -0.047 4.433 4.480 -0.000 0.000 0.263 162 M C 1.619 177.968 176.300 0.082 0.000 1.064 162 M CA 2.324 57.647 55.300 0.038 0.000 1.083 162 M CB -0.366 32.205 32.600 -0.048 0.000 1.399 162 M HN 0.216 nan 8.290 nan 0.000 0.435 163 A N 0.424 123.325 122.820 0.134 0.000 2.470 163 A HA 0.323 4.643 4.320 -0.000 0.000 0.251 163 A C 0.225 177.882 177.584 0.121 0.000 1.245 163 A CA -0.599 51.517 52.037 0.132 0.000 0.932 163 A CB -0.276 18.827 19.000 0.172 0.000 1.037 163 A HN 0.554 nan 8.150 nan 0.000 0.522 164 N N 0.108 118.882 118.700 0.122 0.000 2.399 164 N HA 0.006 4.745 4.740 -0.000 0.000 0.250 164 N C 0.820 176.377 175.510 0.079 0.000 1.272 164 N CA 0.046 53.160 53.050 0.106 0.000 0.928 164 N CB 0.731 39.287 38.487 0.116 0.000 1.158 164 N HN 0.496 nan 8.380 nan 0.000 0.463 165 E N 0.668 120.907 120.200 0.065 0.000 2.085 165 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 165 E C 0.062 176.689 176.600 0.045 0.000 0.994 165 E CA 1.059 57.488 56.400 0.049 0.000 0.801 165 E CB 0.215 29.938 29.700 0.039 0.000 0.743 165 E HN 0.413 nan 8.360 nan 0.000 0.453 166 N N -0.406 118.323 118.700 0.049 0.000 2.399 166 N HA 0.032 4.772 4.740 -0.000 0.000 0.280 166 N C -0.254 175.297 175.510 0.068 0.000 1.008 166 N CA 0.058 53.137 53.050 0.048 0.000 0.894 166 N CB 1.773 40.281 38.487 0.033 0.000 1.273 166 N HN 0.011 nan 8.380 nan 0.000 0.486 167 S N 0.981 116.724 115.700 0.071 0.000 2.593 167 S HA 0.028 4.497 4.470 -0.000 0.000 0.217 167 S C 0.484 175.155 174.600 0.118 0.000 0.966 167 S CA -0.196 58.059 58.200 0.092 0.000 0.914 167 S CB -0.331 62.911 63.200 0.070 0.000 0.776 167 S HN 0.481 nan 8.310 nan 0.000 0.523 168 T N 3.790 118.406 114.554 0.104 0.000 2.867 168 T HA 0.191 4.541 4.350 -0.000 0.000 0.297 168 T C -0.506 174.306 174.700 0.187 0.000 0.989 168 T CA -0.089 62.087 62.100 0.127 0.000 1.159 168 T CB -0.160 68.758 68.868 0.083 0.000 0.928 168 T HN 0.378 nan 8.240 nan 0.000 0.538 169 F N 3.662 123.672 119.950 0.099 0.000 2.420 169 F HA 0.335 4.861 4.527 -0.001 0.000 0.352 169 F C 0.914 176.841 175.800 0.211 0.000 1.108 169 F CA -0.655 57.425 58.000 0.132 0.000 1.162 169 F CB 0.752 39.805 39.000 0.089 0.000 1.118 169 F HN 0.717 nan 8.300 nan 0.000 0.510 170 H N 4.989 123.626 119.070 -0.721 0.000 2.368 170 H HA 0.291 4.846 4.556 -0.001 0.000 0.311 170 H C -0.071 174.817 175.328 -0.732 0.000 1.042 170 H CA 1.165 56.882 56.048 -0.552 0.000 1.377 170 H CB 0.434 30.039 29.762 -0.261 0.000 1.473 170 H HN 0.708 nan 8.280 nan 0.000 0.593 171 c N -1.685 116.379 118.600 -0.892 0.000 3.295 171 c HA 0.710 5.279 4.570 -0.000 0.000 0.341 171 c C -0.743 173.306 174.090 -0.068 0.000 1.418 171 c CA -0.720 55.329 56.329 -0.467 0.000 1.240 171 c CB 1.371 43.689 42.510 -0.320 0.000 1.562 171 c HN 0.391 nan 8.230 nan 0.000 0.457 172 T N 2.049 116.699 114.554 0.160 0.000 2.829 172 T HA 0.769 5.118 4.350 -0.000 0.000 0.280 172 T C 0.199 174.993 174.700 0.157 0.000 0.999 172 T CA -0.015 62.231 62.100 0.244 0.000 0.983 172 T CB 1.558 70.566 68.868 0.232 0.000 0.968 172 T HN 1.161 nan 8.240 nan 0.000 0.446 173 T N -0.526 114.148 114.554 0.201 0.000 2.952 173 T HA 0.705 5.054 4.350 -0.000 0.000 0.286 173 T C -0.359 174.481 174.700 0.233 0.000 1.024 173 T CA -0.870 61.334 62.100 0.173 0.000 1.029 173 T CB 1.344 70.294 68.868 0.136 0.000 1.094 173 T HN 0.315 nan 8.240 nan 0.000 0.515 174 S N 1.022 116.830 115.700 0.180 0.000 2.664 174 S HA 0.505 4.975 4.470 -0.000 0.000 0.262 174 S C -0.715 173.848 174.600 -0.062 0.000 1.229 174 S CA -0.716 57.538 58.200 0.091 0.000 1.151 174 S CB 0.777 64.187 63.200 0.351 0.000 1.054 174 S HN 0.694 nan 8.310 nan 0.000 0.483 175 V N 4.064 123.897 119.914 -0.136 0.000 2.370 175 V HA 0.387 4.507 4.120 -0.000 0.000 0.283 175 V C 0.101 176.121 176.094 -0.123 0.000 1.023 175 V CA -0.787 61.466 62.300 -0.079 0.000 0.857 175 V CB 1.497 33.322 31.823 0.003 0.000 0.985 175 V HN 0.794 nan 8.190 nan 0.000 0.443 176 L N 5.440 126.602 121.223 -0.101 0.000 2.433 176 L HA 0.203 4.543 4.340 -0.000 0.000 0.275 176 L C 0.896 177.758 176.870 -0.012 0.000 1.128 176 L CA 0.291 55.090 54.840 -0.068 0.000 0.875 176 L CB 1.135 43.147 42.059 -0.077 0.000 1.171 176 L HN 0.572 nan 8.230 nan 0.000 0.463 177 V N 4.698 124.620 119.914 0.014 0.000 2.374 177 V HA 0.401 4.520 4.120 -0.000 0.000 0.241 177 V C 1.081 177.216 176.094 0.069 0.000 1.034 177 V CA 1.023 63.340 62.300 0.028 0.000 1.037 177 V CB -0.228 31.602 31.823 0.012 0.000 0.682 177 V HN 0.989 nan 8.190 nan 0.000 0.463 178 G N -1.275 107.604 108.800 0.133 0.000 2.317 178 G HA2 0.330 4.290 3.960 -0.000 0.000 0.293 178 G HA3 0.330 4.290 3.960 -0.000 0.000 0.293 178 G C -1.569 173.462 174.900 0.220 0.000 1.287 178 G CA -0.974 44.234 45.100 0.180 0.000 0.850 178 G HN 0.099 nan 8.290 nan 0.000 0.515 179 L N 1.159 122.435 121.223 0.087 0.000 2.490 179 L HA 0.469 4.808 4.340 -0.000 0.000 0.274 179 L C 1.512 178.335 176.870 -0.078 0.000 1.201 179 L CA 0.020 54.776 54.840 -0.139 0.000 0.869 179 L CB 0.726 42.680 42.059 -0.174 0.000 1.123 179 L HN 0.900 nan 8.230 nan 0.000 0.484 180 A N 0.000 122.752 122.820 -0.114 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.011 52.037 -0.043 0.000 0.836 180 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486