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 2hjb_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 56.040 56.048 -0.013 0.000 1.023 59 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 60 I N 2.171 122.727 120.570 -0.025 0.000 2.286 60 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 60 I C 2.527 178.629 176.117 -0.025 0.000 1.115 60 I CA 2.195 63.480 61.300 -0.025 0.000 1.392 60 I CB 0.021 38.002 38.000 -0.031 0.000 1.065 60 I HN 0.587 nan 8.210 nan 0.000 0.418 61 S N 0.291 115.954 115.700 -0.062 0.000 2.547 61 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 61 S C 1.720 176.401 174.600 0.134 0.000 0.980 61 S CA 0.587 58.762 58.200 -0.042 0.000 0.941 61 S CB -0.611 62.465 63.200 -0.207 0.000 0.763 61 S HN 0.522 nan 8.310 nan 0.000 0.532 62 L N 0.654 121.908 121.223 0.050 0.000 2.558 62 L HA 0.253 4.592 4.340 -0.001 0.000 0.225 62 L C 0.638 177.548 176.870 0.066 0.000 1.128 62 L CA 0.185 55.059 54.840 0.057 0.000 0.868 62 L CB -0.426 41.605 42.059 -0.047 0.000 1.006 62 L HN 0.306 nan 8.230 nan 0.000 0.454 63 N N 0.662 119.402 118.700 0.067 0.000 2.564 63 N HA 0.188 4.927 4.740 -0.001 0.000 0.248 63 N C -1.767 173.782 175.510 0.065 0.000 0.986 63 N CA -2.005 51.074 53.050 0.047 0.000 0.921 63 N CB 1.604 40.102 38.487 0.019 0.000 1.136 63 N HN -0.172 nan 8.380 nan 0.000 0.509 64 P HA -0.065 nan 4.420 nan 0.000 0.220 64 P C 0.319 177.599 177.300 -0.032 0.000 1.148 64 P CA 0.886 64.007 63.100 0.036 0.000 0.803 64 P CB 0.578 32.293 31.700 0.025 0.000 0.782 65 D N -0.178 120.213 120.400 -0.014 0.000 2.265 65 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 65 D C 1.877 178.164 176.300 -0.022 0.000 0.977 65 D CA 0.885 54.872 54.000 -0.022 0.000 0.871 65 D CB -0.266 40.526 40.800 -0.012 0.000 0.925 65 D HN 0.305 nan 8.370 nan 0.000 0.485 66 L N -0.372 120.842 121.223 -0.014 0.000 2.513 66 L HA 0.251 4.590 4.340 -0.001 0.000 0.222 66 L C 1.268 178.125 176.870 -0.022 0.000 1.096 66 L CA -0.219 54.612 54.840 -0.015 0.000 0.857 66 L CB -0.097 41.957 42.059 -0.008 0.000 1.026 66 L HN -0.144 nan 8.230 nan 0.000 0.469 67 A N 0.540 123.340 122.820 -0.032 0.000 2.296 67 A HA 0.195 4.515 4.320 -0.001 0.000 0.264 67 A C 0.158 177.706 177.584 -0.061 0.000 1.097 67 A CA -0.327 51.684 52.037 -0.044 0.000 0.811 67 A CB 0.098 19.064 19.000 -0.057 0.000 1.072 67 A HN 0.228 nan 8.150 nan 0.000 0.495 68 N N 0.121 118.790 118.700 -0.051 0.000 2.483 68 N HA 0.297 5.037 4.740 -0.001 0.000 0.264 68 N C 1.263 176.728 175.510 -0.075 0.000 1.197 68 N CA 0.958 53.981 53.050 -0.045 0.000 0.927 68 N CB 0.867 39.343 38.487 -0.019 0.000 1.065 68 N HN 0.702 nan 8.380 nan 0.000 0.461 69 E N 2.793 122.957 120.200 -0.060 0.000 2.130 69 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 69 E C 1.037 177.599 176.600 -0.063 0.000 0.998 69 E CA 1.984 58.343 56.400 -0.067 0.000 0.806 69 E CB -0.702 28.972 29.700 -0.043 0.000 0.738 69 E HN 0.786 nan 8.360 nan 0.000 0.459 70 D N -0.183 120.194 120.400 -0.039 0.000 2.178 70 D HA -0.116 4.523 4.640 -0.001 0.000 0.202 70 D C 1.846 178.135 176.300 -0.019 0.000 0.974 70 D CA 1.170 55.159 54.000 -0.019 0.000 0.841 70 D CB -0.197 40.602 40.800 -0.001 0.000 0.953 70 D HN 0.656 nan 8.370 nan 0.000 0.478 71 E N 0.350 120.524 120.200 -0.044 0.000 2.046 71 E HA -0.087 4.263 4.350 -0.001 0.000 0.190 71 E C 2.011 178.500 176.600 -0.185 0.000 0.982 71 E CA 0.526 56.906 56.400 -0.034 0.000 0.800 71 E CB 0.357 30.057 29.700 -0.001 0.000 0.756 71 E HN 0.037 nan 8.360 nan 0.000 0.449 72 V N 1.940 121.606 119.914 -0.413 0.000 2.719 72 V HA -0.138 3.982 4.120 -0.001 0.000 0.252 72 V C 1.488 177.487 176.094 -0.158 0.000 1.065 72 V CA 1.136 63.002 62.300 -0.723 0.000 1.086 72 V CB -0.420 31.011 31.823 -0.654 0.000 0.700 72 V HN 0.197 nan 8.190 nan 0.000 0.467 73 N N 0.340 118.996 118.700 -0.072 0.000 2.571 73 N HA -0.002 4.737 4.740 -0.001 0.000 0.189 73 N C 0.788 176.331 175.510 0.055 0.000 1.154 73 N CA 0.381 53.434 53.050 0.006 0.000 0.907 73 N CB 0.018 38.497 38.487 -0.013 0.000 0.977 73 N HN 0.424 nan 8.380 nan 0.000 0.449 74 S N -0.689 115.073 115.700 0.103 0.000 2.508 74 S HA 0.164 4.633 4.470 -0.001 0.000 0.284 74 S C 1.431 176.172 174.600 0.236 0.000 1.192 74 S CA -0.747 57.536 58.200 0.138 0.000 1.070 74 S CB 0.713 63.991 63.200 0.130 0.000 1.004 74 S HN 0.301 nan 8.310 nan 0.000 0.493 75 c N 2.851 121.545 118.600 0.158 0.000 2.409 75 c HA -0.022 4.548 4.570 -0.001 0.000 0.284 75 c C 1.599 175.812 174.090 0.206 0.000 1.354 75 c CA 0.389 56.813 56.329 0.158 0.000 1.787 75 c CB -1.258 41.296 42.510 0.073 0.000 1.900 75 c HN 0.813 nan 8.230 nan 0.000 0.520 76 D N -1.341 119.178 120.400 0.198 0.000 2.340 76 D HA 0.051 4.691 4.640 -0.001 0.000 0.220 76 D C 0.456 176.895 176.300 0.231 0.000 1.039 76 D CA -0.056 54.053 54.000 0.181 0.000 0.866 76 D CB -0.353 40.533 40.800 0.143 0.000 0.913 76 D HN 0.631 nan 8.370 nan 0.000 0.523 77 Y N 2.019 122.387 120.300 0.114 0.000 2.712 77 Y HA -0.147 4.403 4.550 -0.001 0.000 0.333 77 Y C 1.825 177.680 175.900 -0.074 0.000 1.225 77 Y CA -0.655 57.447 58.100 0.003 0.000 1.499 77 Y CB 0.611 38.970 38.460 -0.169 0.000 1.288 77 Y HN 0.100 nan 8.280 nan 0.000 0.575 78 W N 6.544 127.528 121.300 -0.527 0.000 2.342 78 W HA -0.230 4.429 4.660 -0.001 0.000 0.297 78 W C 1.205 177.541 176.519 -0.305 0.000 1.213 78 W CA 1.499 58.642 57.345 -0.336 0.000 1.251 78 W CB -0.586 28.691 29.460 -0.306 0.000 1.136 78 W HN 0.672 nan 8.180 nan 0.000 0.526 79 R N 0.089 119.629 120.500 -1.600 0.000 2.323 79 R HA -0.018 4.321 4.340 -0.001 0.000 0.198 79 R C 0.880 176.979 176.300 -0.336 0.000 0.988 79 R CA 0.965 56.329 56.100 -1.228 0.000 1.041 79 R CB -1.006 28.284 30.300 -1.684 0.000 0.926 79 R HN 0.105 nan 8.270 nan 0.000 0.476 80 H N 0.602 119.614 119.070 -0.096 0.000 2.610 80 H HA 0.088 4.644 4.556 -0.001 0.000 0.302 80 H C 1.363 176.723 175.328 0.053 0.000 1.063 80 H CA -0.741 55.357 56.048 0.084 0.000 1.159 80 H CB -0.050 29.766 29.762 0.089 0.000 1.427 80 H HN 0.462 nan 8.280 nan 0.000 0.553 81 c N -0.918 117.799 118.600 0.195 0.000 2.456 81 c HA 0.394 4.964 4.570 -0.001 0.000 0.279 81 c C 1.816 175.924 174.090 0.030 0.000 1.427 81 c CA 0.395 56.801 56.329 0.127 0.000 1.778 81 c CB -0.772 41.837 42.510 0.164 0.000 1.842 81 c HN 0.479 nan 8.230 nan 0.000 0.531 82 A N 0.187 122.939 122.820 -0.112 0.000 2.610 82 A HA 0.596 4.915 4.320 -0.001 0.000 0.290 82 A C -0.020 177.123 177.584 -0.734 0.000 1.001 82 A CA -0.062 51.773 52.037 -0.337 0.000 1.004 82 A CB -0.105 18.783 19.000 -0.188 0.000 1.220 82 A HN 0.319 nan 8.150 nan 0.000 0.507 83 V N 1.279 120.844 119.914 -0.581 0.000 2.488 83 V HA 0.292 4.412 4.120 -0.001 0.000 0.277 83 V C -0.400 175.507 176.094 -0.311 0.000 1.046 83 V CA 0.069 62.074 62.300 -0.491 0.000 0.986 83 V CB 1.303 32.970 31.823 -0.260 0.000 0.989 83 V HN 0.550 nan 8.190 nan 0.000 0.475 84 D N 3.543 123.758 120.400 -0.308 0.000 2.375 84 D HA 0.634 5.274 4.640 -0.001 0.000 0.259 84 D C -0.003 176.097 176.300 -0.332 0.000 1.235 84 D CA 0.616 54.444 54.000 -0.287 0.000 0.924 84 D CB 0.794 41.419 40.800 -0.292 0.000 1.143 84 D HN 0.863 nan 8.370 nan 0.000 0.529 85 G N 1.279 109.884 108.800 -0.325 0.000 2.352 85 G HA2 0.189 4.149 3.960 -0.001 0.000 0.283 85 G HA3 0.189 4.149 3.960 -0.001 0.000 0.283 85 G C -1.474 173.219 174.900 -0.345 0.000 1.308 85 G CA -1.054 43.830 45.100 -0.360 0.000 0.892 85 G HN 0.182 nan 8.290 nan 0.000 0.504 86 F N 0.784 120.831 119.950 0.162 0.000 2.408 86 F HA 0.566 5.093 4.527 -0.000 0.000 0.344 86 F C 1.073 176.833 175.800 -0.066 0.000 1.112 86 F CA -0.826 57.164 58.000 -0.016 0.000 1.096 86 F CB 1.436 40.370 39.000 -0.111 0.000 1.129 86 F HN 0.165 nan 8.300 nan 0.000 0.486 87 L N 3.328 124.578 121.223 0.046 0.000 2.477 87 L HA -0.021 4.318 4.340 -0.001 0.000 0.272 87 L C 0.879 177.736 176.870 -0.022 0.000 1.157 87 L CA -0.376 54.428 54.840 -0.060 0.000 0.889 87 L CB 0.409 42.382 42.059 -0.143 0.000 1.158 87 L HN 0.954 nan 8.230 nan 0.000 0.473 88 c N 0.636 119.229 118.600 -0.011 0.000 2.410 88 c HA -0.161 4.409 4.570 -0.001 0.000 0.281 88 c C 2.818 176.902 174.090 -0.011 0.000 1.318 88 c CA 1.192 57.512 56.329 -0.014 0.000 1.776 88 c CB -0.935 41.590 42.510 0.025 0.000 1.942 88 c HN 1.043 nan 8.230 nan 0.000 0.508 89 S N -0.913 114.784 115.700 -0.005 0.000 2.469 89 S HA -0.151 4.319 4.470 -0.001 0.000 0.238 89 S C 1.233 175.822 174.600 -0.019 0.000 0.998 89 S CA 1.642 59.838 58.200 -0.007 0.000 0.957 89 S CB -0.778 62.423 63.200 0.001 0.000 0.764 89 S HN 0.710 nan 8.310 nan 0.000 0.514 90 c N 0.315 118.900 118.600 -0.026 0.000 2.791 90 c HA 0.426 4.996 4.570 -0.001 0.000 0.270 90 c C 1.484 175.545 174.090 -0.048 0.000 1.257 90 c CA -0.679 55.631 56.329 -0.032 0.000 1.699 90 c CB -1.683 40.810 42.510 -0.028 0.000 1.904 90 c HN 0.702 nan 8.230 nan 0.000 0.603 91 c N 0.369 118.940 118.600 -0.049 0.000 3.255 91 c HA 0.503 5.072 4.570 -0.001 0.000 0.282 91 c C 1.820 175.910 174.090 0.000 0.000 1.441 91 c CA 0.398 56.690 56.329 -0.063 0.000 1.785 91 c CB -1.216 41.202 42.510 -0.152 0.000 2.583 91 c HN 0.750 nan 8.230 nan 0.000 0.615 92 G N 0.755 109.554 108.800 -0.003 0.000 2.176 92 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.232 92 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.232 92 G C 0.355 175.263 174.900 0.012 0.000 0.986 92 G CA 0.168 45.272 45.100 0.007 0.000 0.643 92 G HN 0.784 nan 8.290 nan 0.000 0.522 93 G N -1.025 107.784 108.800 0.014 0.000 2.857 93 G HA2 0.917 4.877 3.960 -0.001 0.000 0.217 93 G HA3 0.917 4.877 3.960 -0.001 0.000 0.217 93 G C 0.256 175.160 174.900 0.007 0.000 1.357 93 G CA 0.953 46.063 45.100 0.016 0.000 1.033 93 G HN 1.432 nan 8.290 nan 0.000 0.571 94 T N -5.137 109.423 114.554 0.011 0.000 2.669 94 T HA 0.431 4.780 4.350 -0.001 0.000 0.283 94 T C 1.170 175.884 174.700 0.024 0.000 1.019 94 T CA 0.438 62.542 62.100 0.007 0.000 1.039 94 T CB 1.017 69.884 68.868 -0.000 0.000 1.374 94 T HN 0.202 nan 8.240 nan 0.000 0.523 95 T N 1.356 115.927 114.554 0.028 0.000 2.849 95 T HA -0.005 4.345 4.350 -0.001 0.000 0.270 95 T C 1.576 176.309 174.700 0.056 0.000 1.066 95 T CA 2.046 64.187 62.100 0.068 0.000 1.130 95 T CB -0.633 68.275 68.868 0.067 0.000 0.864 95 T HN 0.960 nan 8.240 nan 0.000 0.481 96 T N -0.638 113.932 114.554 0.027 0.000 3.170 96 T HA 0.255 4.605 4.350 -0.001 0.000 0.288 96 T C 0.271 174.974 174.700 0.005 0.000 0.992 96 T CA -0.412 61.695 62.100 0.012 0.000 0.909 96 T CB 0.224 69.089 68.868 -0.005 0.000 1.133 96 T HN 0.357 nan 8.240 nan 0.000 0.530 97 T N -0.377 114.185 114.554 0.014 0.000 2.886 97 T HA 0.605 4.954 4.350 -0.001 0.000 0.292 97 T C -0.062 174.654 174.700 0.026 0.000 1.012 97 T CA -0.679 61.427 62.100 0.011 0.000 0.982 97 T CB 0.868 69.738 68.868 0.004 0.000 1.018 97 T HN 0.223 nan 8.240 nan 0.000 0.451 98 c N 4.301 122.919 118.600 0.030 0.000 2.644 98 c HA 0.400 4.970 4.570 -0.001 0.000 0.417 98 c C -1.721 172.395 174.090 0.044 0.000 1.304 98 c CA -0.573 55.786 56.329 0.050 0.000 2.035 98 c CB -0.348 42.191 42.510 0.049 0.000 2.673 98 c HN 0.713 nan 8.230 nan 0.000 0.602 99 P HA 0.106 nan 4.420 nan 0.000 0.267 99 P C -2.442 174.866 177.300 0.014 0.000 1.201 99 P CA -0.510 62.625 63.100 0.060 0.000 0.775 99 P CB -0.257 31.534 31.700 0.152 0.000 0.854 100 P HA -0.002 nan 4.420 nan 0.000 0.262 100 P C 0.956 178.223 177.300 -0.055 0.000 1.182 100 P CA 1.345 64.430 63.100 -0.024 0.000 0.761 100 P CB -0.067 31.620 31.700 -0.021 0.000 0.795 101 G N 1.805 110.573 108.800 -0.053 0.000 2.148 101 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.254 101 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.254 101 G C 0.150 174.986 174.900 -0.107 0.000 0.981 101 G CA 0.321 45.377 45.100 -0.073 0.000 0.670 101 G HN 0.840 nan 8.290 nan 0.000 0.528 102 S N -0.772 114.870 115.700 -0.097 0.000 2.537 102 S HA 0.806 5.275 4.470 -0.001 0.000 0.301 102 S C -0.344 174.251 174.600 -0.009 0.000 1.092 102 S CA -0.033 58.117 58.200 -0.083 0.000 1.048 102 S CB 2.544 65.686 63.200 -0.096 0.000 1.053 102 S HN 0.495 nan 8.310 nan 0.000 0.501 103 T N 3.847 118.410 114.554 0.016 0.000 2.779 103 T HA 0.540 4.889 4.350 -0.001 0.000 0.280 103 T C -2.779 171.964 174.700 0.071 0.000 0.987 103 T CA -1.328 60.794 62.100 0.037 0.000 0.966 103 T CB 1.323 70.212 68.868 0.036 0.000 0.933 103 T HN 0.436 nan 8.240 nan 0.000 0.442 104 P HA 0.131 nan 4.420 nan 0.000 0.268 104 P C -0.257 177.121 177.300 0.129 0.000 1.205 104 P CA -0.391 62.760 63.100 0.086 0.000 0.771 104 P CB 0.346 32.061 31.700 0.025 0.000 0.858 105 S N 3.624 119.448 115.700 0.207 0.000 2.523 105 S HA 0.273 4.742 4.470 -0.001 0.000 0.275 105 S C -1.506 173.276 174.600 0.302 0.000 1.281 105 S CA -0.963 57.390 58.200 0.256 0.000 1.050 105 S CB 0.475 63.860 63.200 0.308 0.000 0.937 105 S HN 0.333 nan 8.310 nan 0.000 0.492 106 P HA 0.095 nan 4.420 nan 0.000 0.225 106 P C 0.564 178.019 177.300 0.259 0.000 1.156 106 P CA 0.582 63.806 63.100 0.207 0.000 0.787 106 P CB -0.264 31.525 31.700 0.149 0.000 0.802 107 I N -3.069 117.647 120.570 0.245 0.000 3.023 107 I HA 0.726 4.896 4.170 -0.001 0.000 0.312 107 I C -0.168 175.883 176.117 -0.109 0.000 1.056 107 I CA -1.181 60.202 61.300 0.139 0.000 1.033 107 I CB 2.224 40.426 38.000 0.336 0.000 1.233 107 I HN -0.158 nan 8.210 nan 0.000 0.462 111 G N 2.050 110.963 108.800 0.188 0.000 2.511 111 G HA2 0.753 4.713 3.960 -0.001 0.000 0.318 111 G HA3 0.753 4.713 3.960 -0.001 0.000 0.318 111 G C -1.154 173.833 174.900 0.144 0.000 1.210 111 G CA -0.397 44.864 45.100 0.267 0.000 0.969 111 G HN 0.426 nan 8.290 nan 0.000 0.484 112 T N 0.064 114.710 114.554 0.152 0.000 2.786 112 T HA 0.470 4.819 4.350 -0.001 0.000 0.283 112 T C -0.748 174.069 174.700 0.196 0.000 0.992 112 T CA -0.151 62.038 62.100 0.147 0.000 0.954 112 T CB 0.639 69.570 68.868 0.105 0.000 0.934 112 T HN 0.577 nan 8.240 nan 0.000 0.440 113 c N 2.894 121.657 118.600 0.273 0.000 2.498 113 c HA 0.494 5.064 4.570 -0.001 0.000 0.316 113 c C 0.138 174.480 174.090 0.420 0.000 1.209 113 c CA -1.015 55.525 56.329 0.351 0.000 1.518 113 c CB 0.310 43.047 42.510 0.377 0.000 2.147 113 c HN 0.990 nan 8.230 nan 0.000 0.483 114 H N 2.521 121.728 119.070 0.228 0.000 2.722 114 H HA 0.289 4.845 4.556 -0.001 0.000 0.328 114 H C 0.135 175.486 175.328 0.038 0.000 1.067 114 H CA 0.697 56.805 56.048 0.100 0.000 1.447 114 H CB 0.544 30.323 29.762 0.027 0.000 1.469 114 H HN 0.653 nan 8.280 nan 0.000 0.544 115 N N 6.493 124.676 118.700 -0.861 0.000 2.485 115 N HA 0.142 4.882 4.740 -0.001 0.000 0.243 115 N C -2.088 172.796 175.510 -1.042 0.000 0.987 115 N CA -2.418 49.901 53.050 -1.217 0.000 0.940 115 N CB 1.402 39.004 38.487 -1.474 0.000 1.122 115 N HN 0.461 nan 8.380 nan 0.000 0.509 116 P HA -0.050 nan 4.420 nan 0.000 0.225 116 P C 0.331 177.381 177.300 -0.418 0.000 1.156 116 P CA 1.166 64.002 63.100 -0.440 0.000 0.787 116 P CB 0.379 31.875 31.700 -0.340 0.000 0.802 117 H N 0.735 119.617 119.070 -0.313 0.000 2.403 117 H HA -0.062 4.493 4.556 -0.001 0.000 0.298 117 H C 1.507 176.722 175.328 -0.188 0.000 1.059 117 H CA 1.730 57.653 56.048 -0.208 0.000 1.363 117 H CB -0.224 29.414 29.762 -0.206 0.000 1.410 117 H HN 0.271 nan 8.280 nan 0.000 0.528 118 D N -1.339 118.972 120.400 -0.147 0.000 2.433 118 D HA 0.100 4.740 4.640 -0.001 0.000 0.211 118 D C 1.619 177.841 176.300 -0.130 0.000 1.114 118 D CA 0.531 54.466 54.000 -0.109 0.000 0.837 118 D CB 0.044 40.798 40.800 -0.078 0.000 0.984 118 D HN 0.357 nan 8.370 nan 0.000 0.505 119 G N 0.567 109.235 108.800 -0.221 0.000 2.166 119 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.260 119 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.260 119 G C 0.091 174.930 174.900 -0.102 0.000 0.986 119 G CA 0.612 45.634 45.100 -0.130 0.000 0.683 119 G HN 0.502 nan 8.290 nan 0.000 0.527 120 K N 0.186 120.441 120.400 -0.242 0.000 2.166 120 K HA 0.545 4.864 4.320 -0.001 0.000 0.245 120 K C -0.886 175.508 176.600 -0.344 0.000 0.967 120 K CA -0.966 55.164 56.287 -0.261 0.000 0.863 120 K CB 1.258 33.544 32.500 -0.356 0.000 1.107 120 K HN 0.065 nan 8.250 nan 0.000 0.436 121 D N 0.927 121.143 120.400 -0.306 0.000 2.163 121 D HA 0.313 4.952 4.640 -0.001 0.000 0.248 121 D C -0.876 175.213 176.300 -0.351 0.000 1.035 121 D CA -0.078 53.838 54.000 -0.139 0.000 0.872 121 D CB 1.064 41.868 40.800 0.007 0.000 1.183 121 D HN 0.303 nan 8.370 nan 0.000 0.445 122 Y N 0.013 120.382 120.300 0.115 0.000 2.512 122 Y HA 0.359 4.908 4.550 -0.001 0.000 0.348 122 Y C 0.070 176.038 175.900 0.114 0.000 0.990 122 Y CA -0.989 57.194 58.100 0.139 0.000 1.033 122 Y CB 1.755 40.382 38.460 0.278 0.000 1.259 122 Y HN 0.072 nan 8.280 nan 0.000 0.461 123 L N 4.674 126.026 121.223 0.216 0.000 2.281 123 L HA 0.337 4.677 4.340 -0.001 0.000 0.285 123 L C -0.914 175.979 176.870 0.038 0.000 1.074 123 L CA -0.340 54.558 54.840 0.097 0.000 0.817 123 L CB 0.291 42.380 42.059 0.051 0.000 1.168 123 L HN 0.403 nan 8.230 nan 0.000 0.434 124 I N 2.612 123.134 120.570 -0.079 0.000 2.406 124 I HA 0.204 4.373 4.170 -0.001 0.000 0.290 124 I C 0.264 176.069 176.117 -0.520 0.000 0.999 124 I CA -0.187 60.920 61.300 -0.320 0.000 1.124 124 I CB 1.628 39.352 38.000 -0.461 0.000 1.289 124 I HN 0.424 nan 8.210 nan 0.000 0.441 125 S N 6.033 121.481 115.700 -0.420 0.000 2.430 125 S HA 0.398 4.868 4.470 -0.001 0.000 0.289 125 S C -0.498 173.832 174.600 -0.449 0.000 1.143 125 S CA -0.277 57.702 58.200 -0.369 0.000 1.067 125 S CB -0.036 63.112 63.200 -0.087 0.000 0.964 125 S HN 0.326 nan 8.310 nan 0.000 0.485 126 Y N 5.007 125.190 120.300 -0.194 0.000 2.767 126 Y HA 0.213 4.762 4.550 -0.001 0.000 0.354 126 Y C 1.052 176.862 175.900 -0.150 0.000 1.292 126 Y CA -0.674 57.356 58.100 -0.118 0.000 1.749 126 Y CB -0.098 38.298 38.460 -0.107 0.000 1.841 126 Y HN 0.594 nan 8.280 nan 0.000 0.454 127 H N 1.451 120.562 119.070 0.068 0.000 2.803 127 H HA 0.040 4.596 4.556 -0.001 0.000 0.330 127 H C -0.305 175.127 175.328 0.173 0.000 1.057 127 H CA 0.109 56.214 56.048 0.095 0.000 1.458 127 H CB 0.832 30.624 29.762 0.050 0.000 1.470 127 H HN 0.498 nan 8.280 nan 0.000 0.560 128 D N 1.804 122.401 120.400 0.328 0.000 2.340 128 D HA 0.172 4.812 4.640 -0.001 0.000 0.251 128 D C -0.057 176.403 176.300 0.268 0.000 1.080 128 D CA -0.212 54.000 54.000 0.352 0.000 0.971 128 D CB 1.240 42.322 40.800 0.470 0.000 1.137 128 D HN 0.414 nan 8.370 nan 0.000 0.475 129 c N 1.160 119.886 118.600 0.208 0.000 2.355 129 c HA 0.655 5.224 4.570 -0.001 0.000 0.332 129 c C 0.213 174.389 174.090 0.143 0.000 1.255 129 c CA -0.674 55.747 56.329 0.154 0.000 1.792 129 c CB 0.071 42.666 42.510 0.142 0.000 2.300 129 c HN 0.554 nan 8.230 nan 0.000 0.515 130 c N 0.803 119.475 118.600 0.119 0.000 3.044 130 c HA 0.910 5.480 4.570 -0.001 0.000 0.315 130 c C 1.141 175.256 174.090 0.041 0.000 1.320 130 c CA 0.467 56.863 56.329 0.112 0.000 1.582 130 c CB 0.889 43.486 42.510 0.144 0.000 2.039 130 c HN 1.273 nan 8.230 nan 0.000 0.466 131 G N 1.087 109.910 108.800 0.037 0.000 2.176 131 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.253 131 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.253 131 G C -0.334 174.529 174.900 -0.061 0.000 0.979 131 G CA 0.288 45.386 45.100 -0.004 0.000 0.641 131 G HN 0.731 nan 8.290 nan 0.000 0.530 132 K N 0.573 120.909 120.400 -0.107 0.000 2.435 132 K HA 0.592 4.912 4.320 -0.001 0.000 0.251 132 K C 0.637 177.220 176.600 -0.028 0.000 0.954 132 K CA -0.235 55.947 56.287 -0.175 0.000 0.820 132 K CB 1.731 33.914 32.500 -0.530 0.000 1.292 132 K HN 0.259 nan 8.250 nan 0.000 0.436 133 T N -1.136 113.423 114.554 0.008 0.000 2.748 133 T HA 0.248 4.597 4.350 -0.001 0.000 0.304 133 T C 0.587 175.365 174.700 0.129 0.000 1.041 133 T CA -0.845 61.296 62.100 0.067 0.000 1.033 133 T CB 0.544 69.430 68.868 0.030 0.000 0.995 133 T HN 0.610 nan 8.240 nan 0.000 0.536 134 A N 0.219 123.076 122.820 0.061 0.000 2.566 134 A HA 0.157 4.476 4.320 -0.001 0.000 0.245 134 A C 1.863 179.267 177.584 -0.301 0.000 1.056 134 A CA -0.066 51.947 52.037 -0.040 0.000 0.757 134 A CB -0.886 18.166 19.000 0.087 0.000 0.979 134 A HN 1.193 nan 8.150 nan 0.000 0.508 135 c N 2.584 120.818 118.600 -0.610 0.000 2.429 135 c HA 0.226 4.795 4.570 -0.001 0.000 0.277 135 c C 2.229 175.868 174.090 -0.752 0.000 1.262 135 c CA 1.594 57.531 56.329 -0.654 0.000 1.733 135 c CB -1.548 40.495 42.510 -0.779 0.000 2.010 135 c HN 2.194 nan 8.230 nan 0.000 0.483 136 G N 0.351 108.218 108.800 -1.555 0.000 2.179 136 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.260 136 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.260 136 G C 0.143 174.680 174.900 -0.606 0.000 0.977 136 G CA 0.526 44.917 45.100 -1.182 0.000 0.641 136 G HN 0.716 nan 8.290 nan 0.000 0.533 137 R N -1.403 118.824 120.500 -0.454 0.000 2.664 137 R HA 0.615 4.955 4.340 -0.001 0.000 0.286 137 R C 0.958 177.300 176.300 0.070 0.000 0.967 137 R CA -0.106 55.925 56.100 -0.115 0.000 0.933 137 R CB 1.192 31.419 30.300 -0.122 0.000 1.146 137 R HN 0.642 nan 8.270 nan 0.000 0.468 138 c N 1.921 120.567 118.600 0.076 0.000 3.727 138 c HA -0.140 4.429 4.570 -0.001 0.000 0.293 138 c C 0.540 174.720 174.090 0.151 0.000 1.339 138 c CA 0.453 56.833 56.329 0.085 0.000 2.150 138 c CB -2.401 40.130 42.510 0.034 0.000 1.383 138 c HN 0.770 nan 8.230 nan 0.000 0.614 139 Q N 0.076 120.007 119.800 0.218 0.000 2.296 139 Q HA 0.459 4.798 4.340 -0.001 0.000 0.262 139 Q C -0.100 175.900 176.000 -0.000 0.000 0.981 139 Q CA 0.148 56.032 55.803 0.137 0.000 0.905 139 Q CB 0.523 29.368 28.738 0.179 0.000 1.186 139 Q HN 0.802 nan 8.270 nan 0.000 0.399 140 c N 3.838 122.388 118.600 -0.083 0.000 2.561 140 c HA 0.558 5.127 4.570 -0.001 0.000 0.319 140 c C -0.289 173.727 174.090 -0.124 0.000 1.198 140 c CA -0.850 55.431 56.329 -0.080 0.000 1.665 140 c CB 1.334 43.793 42.510 -0.085 0.000 2.258 140 c HN 0.938 nan 8.230 nan 0.000 0.493 141 N N 1.301 119.945 118.700 -0.093 0.000 2.640 141 N HA 0.410 5.149 4.740 -0.001 0.000 0.262 141 N C -0.785 174.678 175.510 -0.079 0.000 1.174 141 N CA 0.031 53.015 53.050 -0.110 0.000 0.791 141 N CB 0.995 39.425 38.487 -0.096 0.000 1.279 141 N HN 0.868 nan 8.380 nan 0.000 0.535 142 T N -0.221 114.276 114.554 -0.095 0.000 2.887 142 T HA 0.490 4.840 4.350 -0.001 0.000 0.288 142 T C -0.003 174.647 174.700 -0.083 0.000 1.021 142 T CA -0.648 61.416 62.100 -0.060 0.000 1.000 142 T CB 2.074 70.927 68.868 -0.025 0.000 1.034 142 T HN 0.195 nan 8.240 nan 0.000 0.467 143 Q N 0.453 120.227 119.800 -0.043 0.000 2.055 143 Q HA 0.198 4.538 4.340 -0.001 0.000 0.226 143 Q C -0.240 175.756 176.000 -0.005 0.000 0.805 143 Q CA -0.230 55.550 55.803 -0.039 0.000 1.072 143 Q CB 0.983 29.702 28.738 -0.031 0.000 1.219 143 Q HN 0.782 nan 8.270 nan 0.000 0.451 144 T N 1.630 116.192 114.554 0.013 0.000 2.829 144 T HA 0.102 4.452 4.350 -0.001 0.000 0.293 144 T C 0.812 175.542 174.700 0.051 0.000 0.970 144 T CA 0.334 62.459 62.100 0.042 0.000 1.168 144 T CB 0.200 69.111 68.868 0.071 0.000 0.911 144 T HN 0.350 nan 8.240 nan 0.000 0.535 145 R N 0.238 120.765 120.500 0.046 0.000 4.016 145 R HA -0.156 4.184 4.340 -0.001 0.000 0.385 145 R C 0.421 176.748 176.300 0.045 0.000 1.158 145 R CA 0.872 57.002 56.100 0.050 0.000 1.117 145 R CB -0.806 29.533 30.300 0.066 0.000 1.635 145 R HN 0.648 nan 8.270 nan 0.000 0.560 146 E N 1.532 121.750 120.200 0.030 0.000 2.383 146 E HA 0.108 4.457 4.350 -0.001 0.000 0.264 146 E C -0.212 176.402 176.600 0.023 0.000 1.050 146 E CA 0.391 56.806 56.400 0.025 0.000 0.896 146 E CB 0.603 30.302 29.700 -0.002 0.000 0.982 146 E HN 0.053 nan 8.360 nan 0.000 0.424 147 R N 3.068 123.580 120.500 0.019 0.000 2.836 147 R HA 0.488 4.828 4.340 -0.001 0.000 0.269 147 R C -2.332 173.861 176.300 -0.179 0.000 1.010 147 R CA -2.159 53.902 56.100 -0.065 0.000 0.930 147 R CB 0.890 31.149 30.300 -0.069 0.000 1.218 147 R HN 0.407 nan 8.270 nan 0.000 0.473 148 P HA 0.081 nan 4.420 nan 0.000 0.275 148 P C 0.777 177.486 177.300 -0.986 0.000 1.270 148 P CA -0.077 62.548 63.100 -0.792 0.000 0.791 148 P CB 0.338 31.607 31.700 -0.719 0.000 1.089 149 G N -0.676 107.553 108.800 -0.952 0.000 2.534 149 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.217 149 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.217 149 G C 0.875 175.738 174.900 -0.061 0.000 1.128 149 G CA 0.453 45.322 45.100 -0.384 0.000 0.784 149 G HN 0.629 nan 8.290 nan 0.000 0.542 150 Y N -0.270 120.011 120.300 -0.031 0.000 2.632 150 Y HA 0.345 4.895 4.550 -0.001 0.000 0.301 150 Y C 0.840 176.779 175.900 0.065 0.000 1.172 150 Y CA -0.442 57.665 58.100 0.011 0.000 1.328 150 Y CB -0.092 38.361 38.460 -0.013 0.000 1.016 150 Y HN 0.206 nan 8.280 nan 0.000 0.529 151 E N 0.242 120.387 120.200 -0.092 0.000 3.406 151 E HA 0.104 4.454 4.350 -0.001 0.000 0.210 151 E C -0.101 176.578 176.600 0.132 0.000 1.167 151 E CA -0.444 56.001 56.400 0.075 0.000 1.132 151 E CB -0.185 29.521 29.700 0.012 0.000 1.309 151 E HN 0.280 nan 8.360 nan 0.000 0.424 152 F N 0.293 120.249 119.950 0.010 0.000 2.161 152 F HA -0.165 4.362 4.527 -0.001 0.000 0.300 152 F C 1.122 176.919 175.800 -0.005 0.000 1.089 152 F CA 1.418 59.385 58.000 -0.055 0.000 1.282 152 F CB 0.061 38.940 39.000 -0.202 0.000 1.010 152 F HN 0.303 nan 8.300 nan 0.000 0.485 153 F N -0.604 119.472 119.950 0.210 0.000 2.811 153 F HA 0.093 4.620 4.527 -0.001 0.000 0.301 153 F C 1.472 177.238 175.800 -0.057 0.000 1.151 153 F CA 0.308 58.300 58.000 -0.012 0.000 1.412 153 F CB -0.261 38.713 39.000 -0.043 0.000 1.113 153 F HN -0.111 nan 8.300 nan 0.000 0.579 154 L N -1.135 120.165 121.223 0.128 0.000 2.728 154 L HA 0.146 4.485 4.340 -0.001 0.000 0.238 154 L C -0.165 176.764 176.870 0.099 0.000 1.143 154 L CA -0.075 54.819 54.840 0.090 0.000 0.937 154 L CB -0.241 41.865 42.059 0.080 0.000 1.225 154 L HN 0.025 nan 8.230 nan 0.000 0.507 155 H N 1.069 120.116 119.070 -0.038 0.000 2.467 155 H HA 0.224 4.779 4.556 -0.001 0.000 0.326 155 H C 0.518 175.853 175.328 0.011 0.000 1.094 155 H CA -0.835 55.167 56.048 -0.077 0.000 1.253 155 H CB 1.025 30.686 29.762 -0.168 0.000 1.439 155 H HN 0.045 nan 8.280 nan 0.000 0.479 156 N N 2.284 120.788 118.700 -0.327 0.000 2.204 156 N HA 0.001 4.741 4.740 -0.001 0.000 0.219 156 N C -0.548 174.648 175.510 -0.524 0.000 1.151 156 N CA -0.197 52.667 53.050 -0.311 0.000 0.867 156 N CB 0.393 38.745 38.487 -0.225 0.000 1.043 156 N HN 0.426 nan 8.380 nan 0.000 0.516 157 D N 0.483 120.344 120.400 -0.899 0.000 2.342 157 D HA 0.071 4.710 4.640 -0.001 0.000 0.221 157 D C 0.412 176.381 176.300 -0.552 0.000 1.101 157 D CA 0.086 53.722 54.000 -0.607 0.000 0.837 157 D CB 0.836 41.421 40.800 -0.358 0.000 0.938 157 D HN 0.317 nan 8.370 nan 0.000 0.508 158 V N -1.626 117.864 119.914 -0.706 0.000 3.019 158 V HA 0.489 4.609 4.120 -0.001 0.000 0.317 158 V C 0.098 175.755 176.094 -0.728 0.000 1.094 158 V CA -1.273 60.648 62.300 -0.631 0.000 1.000 158 V CB 1.927 33.322 31.823 -0.713 0.000 1.060 158 V HN -0.243 nan 8.190 nan 0.000 0.443 159 N N 1.434 119.790 118.700 -0.574 0.000 2.402 159 N HA 0.215 4.955 4.740 -0.001 0.000 0.252 159 N C 0.003 175.244 175.510 -0.448 0.000 1.118 159 N CA -0.256 52.527 53.050 -0.444 0.000 0.945 159 N CB 0.207 38.553 38.487 -0.235 0.000 1.147 159 N HN 0.873 nan 8.380 nan 0.000 0.495 160 W N 2.137 123.359 121.300 -0.130 0.000 3.077 160 W HA 0.071 4.731 4.660 -0.001 0.000 0.245 160 W C 1.497 178.051 176.519 0.059 0.000 1.316 160 W CA -0.388 56.927 57.345 -0.049 0.000 1.537 160 W CB 0.122 29.539 29.460 -0.072 0.000 1.131 160 W HN 0.565 nan 8.180 nan 0.000 0.695 161 c N 1.019 119.760 118.600 0.235 0.000 2.539 161 c HA -0.117 4.453 4.570 -0.001 0.000 0.271 161 c C 2.697 176.874 174.090 0.145 0.000 1.412 161 c CA 0.621 57.082 56.329 0.219 0.000 1.729 161 c CB -1.778 40.879 42.510 0.245 0.000 1.739 161 c HN 0.527 nan 8.230 nan 0.000 0.570 162 M N 0.518 120.167 119.600 0.082 0.000 2.267 162 M HA -0.077 4.403 4.480 -0.001 0.000 0.263 162 M C 1.737 178.089 176.300 0.087 0.000 1.063 162 M CA 2.414 57.737 55.300 0.039 0.000 1.090 162 M CB -0.443 32.130 32.600 -0.045 0.000 1.392 162 M HN 0.201 nan 8.290 nan 0.000 0.422 163 A N 0.454 123.360 122.820 0.143 0.000 2.348 163 A HA 0.289 4.609 4.320 -0.001 0.000 0.224 163 A C 0.379 178.037 177.584 0.124 0.000 1.227 163 A CA -0.520 51.601 52.037 0.140 0.000 0.885 163 A CB -0.373 18.738 19.000 0.185 0.000 0.933 163 A HN 0.583 nan 8.150 nan 0.000 0.506 164 N N -0.023 118.752 118.700 0.124 0.000 2.424 164 N HA 0.017 4.756 4.740 -0.001 0.000 0.257 164 N C 0.831 176.388 175.510 0.079 0.000 1.250 164 N CA 0.093 53.206 53.050 0.107 0.000 0.946 164 N CB 0.710 39.267 38.487 0.116 0.000 1.175 164 N HN 0.485 nan 8.380 nan 0.000 0.477 165 E N 0.679 120.918 120.200 0.066 0.000 2.085 165 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 165 E C 0.095 176.722 176.600 0.045 0.000 0.994 165 E CA 1.113 57.543 56.400 0.049 0.000 0.801 165 E CB 0.211 29.935 29.700 0.039 0.000 0.743 165 E HN 0.408 nan 8.360 nan 0.000 0.453 166 N N -0.409 118.321 118.700 0.049 0.000 2.399 166 N HA 0.028 4.768 4.740 -0.001 0.000 0.280 166 N C -0.313 175.238 175.510 0.068 0.000 1.008 166 N CA 0.087 53.166 53.050 0.048 0.000 0.894 166 N CB 1.737 40.244 38.487 0.033 0.000 1.273 166 N HN 0.047 nan 8.380 nan 0.000 0.486 167 S N 1.095 116.837 115.700 0.071 0.000 2.603 167 S HA 0.018 4.488 4.470 -0.001 0.000 0.220 167 S C 0.490 175.159 174.600 0.115 0.000 0.967 167 S CA -0.176 58.078 58.200 0.090 0.000 0.920 167 S CB -0.391 62.849 63.200 0.066 0.000 0.773 167 S HN 0.481 nan 8.310 nan 0.000 0.529 168 T N 3.731 118.346 114.554 0.102 0.000 2.902 168 T HA 0.189 4.538 4.350 -0.001 0.000 0.301 168 T C -0.523 174.289 174.700 0.187 0.000 1.012 168 T CA -0.061 62.114 62.100 0.125 0.000 1.151 168 T CB -0.152 68.763 68.868 0.080 0.000 0.946 168 T HN 0.388 nan 8.240 nan 0.000 0.542 169 F N 3.703 123.711 119.950 0.096 0.000 2.424 169 F HA 0.362 4.888 4.527 -0.001 0.000 0.356 169 F C 0.846 176.772 175.800 0.209 0.000 1.110 169 F CA -0.693 57.383 58.000 0.128 0.000 1.161 169 F CB 0.783 39.831 39.000 0.079 0.000 1.115 169 F HN 0.715 nan 8.300 nan 0.000 0.507 170 H N 5.026 123.684 119.070 -0.687 0.000 2.348 170 H HA 0.299 4.854 4.556 -0.001 0.000 0.313 170 H C -0.009 174.870 175.328 -0.748 0.000 1.051 170 H CA 1.233 56.950 56.048 -0.552 0.000 1.420 170 H CB 0.416 30.027 29.762 -0.252 0.000 1.484 170 H HN 0.714 nan 8.280 nan 0.000 0.609 171 c N -1.620 116.482 118.600 -0.830 0.000 3.320 171 c HA 0.750 5.320 4.570 -0.001 0.000 0.335 171 c C -0.851 173.230 174.090 -0.014 0.000 1.430 171 c CA -0.624 55.433 56.329 -0.453 0.000 1.271 171 c CB 1.443 43.769 42.510 -0.308 0.000 1.609 171 c HN 0.421 nan 8.230 nan 0.000 0.457 172 T N 1.875 116.529 114.554 0.166 0.000 2.841 172 T HA 0.746 5.096 4.350 -0.001 0.000 0.283 172 T C 0.067 174.861 174.700 0.156 0.000 1.000 172 T CA -0.062 62.186 62.100 0.247 0.000 0.977 172 T CB 1.586 70.604 68.868 0.250 0.000 0.979 172 T HN 1.164 nan 8.240 nan 0.000 0.446 173 T N -0.438 114.232 114.554 0.193 0.000 2.944 173 T HA 0.681 5.030 4.350 -0.001 0.000 0.284 173 T C -0.281 174.552 174.700 0.223 0.000 1.010 173 T CA -0.868 61.334 62.100 0.169 0.000 1.025 173 T CB 1.223 70.172 68.868 0.136 0.000 1.079 173 T HN 0.328 nan 8.240 nan 0.000 0.516 174 S N 1.200 117.006 115.700 0.177 0.000 2.542 174 S HA 0.465 4.935 4.470 -0.001 0.000 0.245 174 S C -0.460 174.096 174.600 -0.074 0.000 1.325 174 S CA -0.747 57.488 58.200 0.057 0.000 1.176 174 S CB 0.644 63.998 63.200 0.256 0.000 1.045 174 S HN 0.687 nan 8.310 nan 0.000 0.481 175 V N 3.867 123.717 119.914 -0.106 0.000 2.432 175 V HA 0.314 4.434 4.120 -0.001 0.000 0.275 175 V C 0.062 176.089 176.094 -0.113 0.000 1.043 175 V CA -0.800 61.462 62.300 -0.064 0.000 0.925 175 V CB 1.229 33.066 31.823 0.023 0.000 0.985 175 V HN 0.729 nan 8.190 nan 0.000 0.466 176 L N 6.571 127.741 121.223 -0.090 0.000 2.385 176 L HA 0.241 4.580 4.340 -0.001 0.000 0.281 176 L C 0.847 177.711 176.870 -0.009 0.000 1.106 176 L CA 0.773 55.576 54.840 -0.062 0.000 0.856 176 L CB 1.064 43.087 42.059 -0.061 0.000 1.186 176 L HN 0.496 nan 8.230 nan 0.000 0.453 177 V N 4.771 124.691 119.914 0.009 0.000 2.379 177 V HA 0.445 4.565 4.120 -0.001 0.000 0.243 177 V C 1.288 177.422 176.094 0.066 0.000 1.035 177 V CA 1.149 63.464 62.300 0.026 0.000 1.035 177 V CB -0.966 30.863 31.823 0.009 0.000 0.673 177 V HN 1.039 nan 8.190 nan 0.000 0.457 178 G N -1.272 107.608 108.800 0.134 0.000 2.351 178 G HA2 0.225 4.185 3.960 -0.001 0.000 0.279 178 G HA3 0.225 4.185 3.960 -0.001 0.000 0.279 178 G C -1.405 173.646 174.900 0.251 0.000 1.297 178 G CA -0.912 44.307 45.100 0.198 0.000 0.886 178 G HN 0.105 nan 8.290 nan 0.000 0.493 179 L N 1.092 122.382 121.223 0.112 0.000 2.485 179 L HA 0.487 4.826 4.340 -0.001 0.000 0.275 179 L C 1.398 178.227 176.870 -0.068 0.000 1.207 179 L CA 0.137 54.904 54.840 -0.121 0.000 0.855 179 L CB 0.785 42.753 42.059 -0.151 0.000 1.114 179 L HN 0.937 nan 8.230 nan 0.000 0.485 180 A N 0.000 122.753 122.820 -0.112 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 180 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 180 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486