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 2i0t_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 0.000 175.319 175.328 -0.015 0.000 0.993 59 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 59 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 60 I N 3.390 123.734 120.570 -0.377 0.000 2.335 60 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 60 I C 2.162 178.283 176.117 0.006 0.000 1.129 60 I CA 2.388 63.576 61.300 -0.187 0.000 1.402 60 I CB -0.419 37.419 38.000 -0.270 0.000 1.069 60 I HN 0.559 nan 8.210 nan 0.000 0.424 61 S N -0.543 115.273 115.700 0.193 0.000 2.547 61 S HA -0.036 4.434 4.470 -0.000 0.000 0.235 61 S C 1.645 176.425 174.600 0.299 0.000 0.980 61 S CA 0.729 59.056 58.200 0.213 0.000 0.941 61 S CB -0.759 62.532 63.200 0.151 0.000 0.763 61 S HN 0.538 nan 8.310 nan 0.000 0.532 62 L N 0.632 121.965 121.223 0.182 0.000 2.607 62 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 62 L C -0.027 176.901 176.870 0.096 0.000 1.123 62 L CA -0.073 54.842 54.840 0.125 0.000 0.890 62 L CB -0.223 41.844 42.059 0.012 0.000 1.103 62 L HN 0.228 nan 8.230 nan 0.000 0.468 63 N N 0.744 119.505 118.700 0.100 0.000 2.804 63 N HA 0.192 4.932 4.740 -0.000 0.000 0.251 63 N C -1.966 173.582 175.510 0.064 0.000 1.250 63 N CA -0.991 52.094 53.050 0.057 0.000 0.820 63 N CB 1.359 39.860 38.487 0.024 0.000 1.156 63 N HN -0.091 nan 8.380 nan 0.000 0.512 64 P HA -0.095 nan 4.420 nan 0.000 0.219 64 P C 0.480 177.766 177.300 -0.024 0.000 1.146 64 P CA 1.126 64.249 63.100 0.039 0.000 0.808 64 P CB 0.548 32.265 31.700 0.028 0.000 0.779 65 D N -0.524 119.870 120.400 -0.011 0.000 2.310 65 D HA -0.035 4.604 4.640 -0.000 0.000 0.212 65 D C 1.795 178.082 176.300 -0.023 0.000 0.965 65 D CA 0.741 54.729 54.000 -0.020 0.000 0.879 65 D CB -0.386 40.407 40.800 -0.013 0.000 0.921 65 D HN 0.276 nan 8.370 nan 0.000 0.510 66 L N -0.306 120.907 121.223 -0.017 0.000 2.567 66 L HA 0.271 4.610 4.340 -0.000 0.000 0.225 66 L C 1.102 177.956 176.870 -0.028 0.000 1.119 66 L CA -0.262 54.565 54.840 -0.022 0.000 0.871 66 L CB -0.023 42.023 42.059 -0.021 0.000 1.036 66 L HN -0.119 nan 8.230 nan 0.000 0.459 67 A N 0.245 123.045 122.820 -0.033 0.000 2.257 67 A HA 0.256 4.576 4.320 -0.000 0.000 0.289 67 A C -0.057 177.492 177.584 -0.058 0.000 1.095 67 A CA -0.428 51.583 52.037 -0.043 0.000 0.836 67 A CB 0.181 19.152 19.000 -0.048 0.000 1.111 67 A HN 0.268 nan 8.150 nan 0.000 0.497 68 N N -0.261 118.408 118.700 -0.051 0.000 2.483 68 N HA 0.041 4.781 4.740 -0.000 0.000 0.264 68 N C 0.902 176.365 175.510 -0.077 0.000 1.197 68 N CA 0.261 53.282 53.050 -0.048 0.000 0.927 68 N CB 0.441 38.912 38.487 -0.027 0.000 1.065 68 N HN 0.674 nan 8.380 nan 0.000 0.461 69 E N 1.610 121.772 120.200 -0.064 0.000 2.085 69 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 69 E C 0.527 177.082 176.600 -0.075 0.000 0.994 69 E CA 1.270 57.626 56.400 -0.074 0.000 0.801 69 E CB 0.057 29.729 29.700 -0.048 0.000 0.743 69 E HN 0.684 nan 8.360 nan 0.000 0.453 70 D N 0.380 120.752 120.400 -0.046 0.000 2.182 70 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 70 D C 1.756 178.038 176.300 -0.030 0.000 0.986 70 D CA 0.916 54.900 54.000 -0.026 0.000 0.847 70 D CB -0.176 40.621 40.800 -0.005 0.000 0.942 70 D HN 0.301 nan 8.370 nan 0.000 0.467 71 E N 0.460 120.625 120.200 -0.058 0.000 2.046 71 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 71 E C 2.131 178.584 176.600 -0.245 0.000 0.982 71 E CA 1.217 57.583 56.400 -0.056 0.000 0.800 71 E CB 0.214 29.901 29.700 -0.021 0.000 0.756 71 E HN 0.208 nan 8.360 nan 0.000 0.449 72 V N -0.378 119.260 119.914 -0.460 0.000 2.719 72 V HA -0.038 4.082 4.120 -0.000 0.000 0.252 72 V C 1.157 177.126 176.094 -0.209 0.000 1.065 72 V CA 1.482 63.302 62.300 -0.799 0.000 1.086 72 V CB -0.434 30.988 31.823 -0.669 0.000 0.700 72 V HN 0.124 nan 8.190 nan 0.000 0.467 73 N N 1.356 120.001 118.700 -0.091 0.000 2.434 73 N HA 0.134 4.874 4.740 -0.000 0.000 0.196 73 N C 0.586 176.127 175.510 0.052 0.000 1.183 73 N CA 0.779 53.831 53.050 0.002 0.000 0.849 73 N CB 0.194 38.672 38.487 -0.016 0.000 0.992 73 N HN 0.626 nan 8.380 nan 0.000 0.460 74 S N -0.736 115.023 115.700 0.098 0.000 2.525 74 S HA 0.181 4.651 4.470 -0.000 0.000 0.290 74 S C 1.392 176.130 174.600 0.229 0.000 1.152 74 S CA -0.705 57.576 58.200 0.135 0.000 1.072 74 S CB 0.757 64.036 63.200 0.132 0.000 1.027 74 S HN 0.301 nan 8.310 nan 0.000 0.500 75 c N 2.758 121.453 118.600 0.157 0.000 2.422 75 c HA -0.001 4.568 4.570 -0.000 0.000 0.286 75 c C 1.752 175.964 174.090 0.203 0.000 1.412 75 c CA 0.270 56.696 56.329 0.162 0.000 1.786 75 c CB -1.195 41.362 42.510 0.078 0.000 1.835 75 c HN 0.813 nan 8.230 nan 0.000 0.533 76 D N -1.124 119.393 120.400 0.195 0.000 2.355 76 D HA 0.005 4.645 4.640 -0.000 0.000 0.218 76 D C 0.572 177.017 176.300 0.242 0.000 1.004 76 D CA 0.061 54.173 54.000 0.186 0.000 0.880 76 D CB -0.269 40.624 40.800 0.154 0.000 0.911 76 D HN 0.637 nan 8.370 nan 0.000 0.528 77 Y N 2.237 122.606 120.300 0.114 0.000 2.811 77 Y HA -0.178 4.372 4.550 -0.000 0.000 0.334 77 Y C 1.831 177.702 175.900 -0.049 0.000 1.247 77 Y CA -0.633 57.476 58.100 0.016 0.000 1.526 77 Y CB 0.589 38.952 38.460 -0.161 0.000 1.284 77 Y HN 0.097 nan 8.280 nan 0.000 0.586 78 W N 6.628 127.666 121.300 -0.436 0.000 2.374 78 W HA -0.215 4.445 4.660 0.000 0.000 0.288 78 W C 1.240 177.608 176.519 -0.252 0.000 1.218 78 W CA 1.428 58.608 57.345 -0.276 0.000 1.245 78 W CB -0.548 28.756 29.460 -0.261 0.000 1.126 78 W HN 0.677 nan 8.180 nan 0.000 0.545 79 R N 0.026 119.633 120.500 -1.489 0.000 2.299 79 R HA -0.023 4.317 4.340 -0.000 0.000 0.197 79 R C 0.804 176.919 176.300 -0.309 0.000 0.971 79 R CA 0.930 56.318 56.100 -1.187 0.000 1.030 79 R CB -1.010 28.290 30.300 -1.667 0.000 0.932 79 R HN 0.071 nan 8.270 nan 0.000 0.477 80 H N 0.791 119.802 119.070 -0.098 0.000 2.660 80 H HA 0.098 4.654 4.556 0.000 0.000 0.310 80 H C 1.146 176.520 175.328 0.076 0.000 1.080 80 H CA -0.814 55.296 56.048 0.103 0.000 1.145 80 H CB 0.036 29.862 29.762 0.106 0.000 1.432 80 H HN 0.453 nan 8.280 nan 0.000 0.542 81 c N -1.307 117.419 118.600 0.211 0.000 2.500 81 c HA 0.525 5.095 4.570 -0.000 0.000 0.273 81 c C 1.666 175.770 174.090 0.023 0.000 1.428 81 c CA 0.283 56.689 56.329 0.129 0.000 1.766 81 c CB -0.730 41.878 42.510 0.163 0.000 1.817 81 c HN 0.485 nan 8.230 nan 0.000 0.543 82 A N 0.425 123.161 122.820 -0.140 0.000 2.806 82 A HA 0.607 4.927 4.320 -0.000 0.000 0.266 82 A C -0.234 176.883 177.584 -0.777 0.000 0.926 82 A CA -0.064 51.734 52.037 -0.398 0.000 1.068 82 A CB -0.122 18.707 19.000 -0.284 0.000 1.189 82 A HN 0.306 nan 8.150 nan 0.000 0.481 83 V N 1.178 120.783 119.914 -0.515 0.000 2.432 83 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 83 V C -0.428 175.498 176.094 -0.280 0.000 1.043 83 V CA -0.180 61.874 62.300 -0.410 0.000 0.925 83 V CB 1.479 33.178 31.823 -0.206 0.000 0.985 83 V HN 0.534 nan 8.190 nan 0.000 0.466 84 D N 3.581 123.812 120.400 -0.280 0.000 2.432 84 D HA 0.629 5.269 4.640 -0.000 0.000 0.265 84 D C 0.068 176.173 176.300 -0.325 0.000 1.160 84 D CA 0.465 54.295 54.000 -0.283 0.000 0.911 84 D CB 0.745 41.365 40.800 -0.300 0.000 1.052 84 D HN 0.821 nan 8.370 nan 0.000 0.508 85 G N 1.055 109.670 108.800 -0.309 0.000 2.333 85 G HA2 0.235 4.194 3.960 -0.000 0.000 0.288 85 G HA3 0.235 4.194 3.960 -0.000 0.000 0.288 85 G C -1.491 173.215 174.900 -0.323 0.000 1.286 85 G CA -0.992 43.919 45.100 -0.315 0.000 0.865 85 G HN 0.142 nan 8.290 nan 0.000 0.506 86 F N 0.850 120.901 119.950 0.169 0.000 2.410 86 F HA 0.540 5.067 4.527 0.000 0.000 0.349 86 F C 1.000 176.763 175.800 -0.063 0.000 1.117 86 F CA -0.782 57.217 58.000 -0.002 0.000 1.104 86 F CB 1.450 40.402 39.000 -0.079 0.000 1.122 86 F HN 0.124 nan 8.300 nan 0.000 0.483 87 L N 3.425 124.684 121.223 0.059 0.000 2.477 87 L HA -0.023 4.316 4.340 -0.000 0.000 0.272 87 L C 0.898 177.754 176.870 -0.023 0.000 1.157 87 L CA -0.396 54.412 54.840 -0.053 0.000 0.889 87 L CB 0.404 42.379 42.059 -0.141 0.000 1.158 87 L HN 0.941 nan 8.230 nan 0.000 0.473 88 c N 0.498 119.087 118.600 -0.019 0.000 2.410 88 c HA -0.156 4.413 4.570 -0.000 0.000 0.281 88 c C 2.768 176.850 174.090 -0.013 0.000 1.318 88 c CA 1.178 57.494 56.329 -0.021 0.000 1.776 88 c CB -0.988 41.530 42.510 0.014 0.000 1.942 88 c HN 1.035 nan 8.230 nan 0.000 0.508 89 S N -1.112 114.585 115.700 -0.006 0.000 2.507 89 S HA -0.110 4.360 4.470 -0.000 0.000 0.235 89 S C 1.194 175.784 174.600 -0.017 0.000 0.988 89 S CA 1.344 59.540 58.200 -0.006 0.000 0.944 89 S CB -0.719 62.482 63.200 0.002 0.000 0.762 89 S HN 0.710 nan 8.310 nan 0.000 0.526 90 c N 0.307 118.893 118.600 -0.023 0.000 2.791 90 c HA 0.405 4.975 4.570 -0.000 0.000 0.270 90 c C 1.481 175.546 174.090 -0.043 0.000 1.257 90 c CA -0.662 55.650 56.329 -0.027 0.000 1.699 90 c CB -1.609 40.889 42.510 -0.020 0.000 1.904 90 c HN 0.683 nan 8.230 nan 0.000 0.603 91 c N 0.674 119.245 118.600 -0.047 0.000 2.863 91 c HA 0.496 5.065 4.570 -0.000 0.000 0.284 91 c C 1.843 175.934 174.090 0.002 0.000 1.426 91 c CA 0.429 56.720 56.329 -0.063 0.000 1.782 91 c CB -1.414 41.000 42.510 -0.160 0.000 2.554 91 c HN 0.778 nan 8.230 nan 0.000 0.566 92 G N 0.748 109.547 108.800 -0.002 0.000 2.175 92 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.244 92 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.244 92 G C 0.375 175.282 174.900 0.012 0.000 0.982 92 G CA 0.183 45.288 45.100 0.008 0.000 0.641 92 G HN 0.783 nan 8.290 nan 0.000 0.527 93 G N -1.038 107.770 108.800 0.014 0.000 2.857 93 G HA2 0.903 4.863 3.960 -0.000 0.000 0.217 93 G HA3 0.903 4.863 3.960 -0.000 0.000 0.217 93 G C 0.221 175.124 174.900 0.005 0.000 1.357 93 G CA 0.923 46.031 45.100 0.014 0.000 1.033 93 G HN 1.414 nan 8.290 nan 0.000 0.571 94 T N -4.998 109.561 114.554 0.008 0.000 2.742 94 T HA 0.443 4.793 4.350 -0.000 0.000 0.282 94 T C 1.213 175.926 174.700 0.021 0.000 1.025 94 T CA 0.405 62.508 62.100 0.006 0.000 1.020 94 T CB 1.075 69.942 68.868 -0.001 0.000 1.317 94 T HN 0.229 nan 8.240 nan 0.000 0.538 95 T N 1.295 115.866 114.554 0.028 0.000 2.849 95 T HA -0.027 4.322 4.350 -0.000 0.000 0.270 95 T C 1.580 176.307 174.700 0.045 0.000 1.066 95 T CA 2.007 64.144 62.100 0.061 0.000 1.130 95 T CB -0.641 68.268 68.868 0.068 0.000 0.864 95 T HN 0.965 nan 8.240 nan 0.000 0.481 96 T N -0.323 114.243 114.554 0.020 0.000 3.200 96 T HA 0.299 4.649 4.350 -0.000 0.000 0.284 96 T C 0.255 174.954 174.700 -0.001 0.000 1.009 96 T CA -0.410 61.694 62.100 0.005 0.000 0.907 96 T CB 0.141 69.004 68.868 -0.007 0.000 1.120 96 T HN 0.385 nan 8.240 nan 0.000 0.534 97 T N -0.673 113.886 114.554 0.008 0.000 2.921 97 T HA 0.571 4.921 4.350 -0.000 0.000 0.297 97 T C -0.122 174.589 174.700 0.018 0.000 1.013 97 T CA -0.666 61.437 62.100 0.006 0.000 0.990 97 T CB 0.738 69.606 68.868 0.001 0.000 1.023 97 T HN 0.222 nan 8.240 nan 0.000 0.447 98 c N 4.582 123.195 118.600 0.021 0.000 2.652 98 c HA 0.415 4.985 4.570 -0.000 0.000 0.412 98 c C -1.748 172.364 174.090 0.037 0.000 1.294 98 c CA -0.552 55.800 56.329 0.040 0.000 2.127 98 c CB -0.313 42.220 42.510 0.039 0.000 2.691 98 c HN 0.713 nan 8.230 nan 0.000 0.615 99 P HA 0.102 nan 4.420 nan 0.000 0.267 99 P C -2.475 174.831 177.300 0.009 0.000 1.201 99 P CA -0.539 62.595 63.100 0.056 0.000 0.775 99 P CB -0.318 31.474 31.700 0.152 0.000 0.854 100 P HA -0.000 nan 4.420 nan 0.000 0.261 100 P C 0.966 178.230 177.300 -0.060 0.000 1.173 100 P CA 1.607 64.691 63.100 -0.027 0.000 0.760 100 P CB -0.104 31.582 31.700 -0.024 0.000 0.783 101 G N 1.823 110.588 108.800 -0.057 0.000 2.159 101 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.256 101 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.256 101 G C 0.193 175.029 174.900 -0.107 0.000 0.977 101 G CA 0.257 45.311 45.100 -0.076 0.000 0.652 101 G HN 0.818 nan 8.290 nan 0.000 0.531 102 S N -0.722 114.918 115.700 -0.101 0.000 2.578 102 S HA 0.814 5.283 4.470 -0.000 0.000 0.301 102 S C -0.344 174.246 174.600 -0.017 0.000 1.091 102 S CA 0.110 58.256 58.200 -0.090 0.000 1.032 102 S CB 2.548 65.676 63.200 -0.119 0.000 1.064 102 S HN 0.546 nan 8.310 nan 0.000 0.508 103 T N 3.805 118.364 114.554 0.008 0.000 2.779 103 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 103 T C -2.783 171.952 174.700 0.059 0.000 0.987 103 T CA -1.285 60.832 62.100 0.028 0.000 0.966 103 T CB 1.343 70.229 68.868 0.030 0.000 0.933 103 T HN 0.451 nan 8.240 nan 0.000 0.442 104 P HA 0.116 nan 4.420 nan 0.000 0.267 104 P C -0.208 177.165 177.300 0.123 0.000 1.200 104 P CA -0.381 62.764 63.100 0.076 0.000 0.772 104 P CB 0.332 32.040 31.700 0.012 0.000 0.855 105 S N 2.992 118.814 115.700 0.203 0.000 2.545 105 S HA 0.280 4.750 4.470 -0.000 0.000 0.275 105 S C -1.558 173.221 174.600 0.298 0.000 1.299 105 S CA -0.986 57.371 58.200 0.261 0.000 1.048 105 S CB 0.471 63.867 63.200 0.326 0.000 0.938 105 S HN 0.365 nan 8.310 nan 0.000 0.496 106 P HA 0.157 nan 4.420 nan 0.000 0.241 106 P C 0.387 177.839 177.300 0.253 0.000 1.191 106 P CA 0.334 63.559 63.100 0.209 0.000 0.771 106 P CB -0.283 31.508 31.700 0.150 0.000 0.929 107 I N -3.410 117.318 120.570 0.264 0.000 3.108 107 I HA 0.756 4.926 4.170 -0.000 0.000 0.312 107 I C -0.497 175.566 176.117 -0.091 0.000 1.095 107 I CA -1.246 60.150 61.300 0.160 0.000 1.000 107 I CB 2.380 40.617 38.000 0.394 0.000 1.229 107 I HN -0.201 nan 8.210 nan 0.000 0.454 111 G N 2.114 111.039 108.800 0.209 0.000 2.574 111 G HA2 0.760 4.720 3.960 -0.000 0.000 0.299 111 G HA3 0.760 4.720 3.960 -0.000 0.000 0.299 111 G C -1.374 173.623 174.900 0.161 0.000 1.298 111 G CA -0.810 44.447 45.100 0.263 0.000 0.952 111 G HN 0.639 nan 8.290 nan 0.000 0.477 112 T N 0.144 114.790 114.554 0.153 0.000 2.786 112 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 112 T C -0.626 174.190 174.700 0.193 0.000 0.992 112 T CA -0.181 62.008 62.100 0.147 0.000 0.954 112 T CB 0.738 69.668 68.868 0.104 0.000 0.934 112 T HN 0.596 nan 8.240 nan 0.000 0.440 113 c N 2.655 121.415 118.600 0.267 0.000 2.507 113 c HA 0.512 5.082 4.570 -0.000 0.000 0.319 113 c C 0.145 174.482 174.090 0.411 0.000 1.208 113 c CA -0.989 55.545 56.329 0.341 0.000 1.619 113 c CB 0.388 43.118 42.510 0.366 0.000 2.230 113 c HN 0.999 nan 8.230 nan 0.000 0.492 114 H N 2.402 121.608 119.070 0.226 0.000 2.646 114 H HA 0.287 4.843 4.556 -0.000 0.000 0.325 114 H C 0.137 175.467 175.328 0.002 0.000 1.075 114 H CA 0.526 56.624 56.048 0.084 0.000 1.421 114 H CB 0.519 30.288 29.762 0.012 0.000 1.461 114 H HN 0.636 nan 8.280 nan 0.000 0.525 115 N N 6.720 124.902 118.700 -0.863 0.000 2.437 115 N HA 0.117 4.857 4.740 -0.000 0.000 0.243 115 N C -2.061 172.773 175.510 -1.126 0.000 1.041 115 N CA -2.363 49.895 53.050 -1.319 0.000 0.940 115 N CB 1.222 38.766 38.487 -1.571 0.000 1.133 115 N HN 0.493 nan 8.380 nan 0.000 0.506 116 P HA -0.051 nan 4.420 nan 0.000 0.233 116 P C 0.507 177.476 177.300 -0.552 0.000 1.167 116 P CA 0.963 63.741 63.100 -0.536 0.000 0.770 116 P CB 0.263 31.739 31.700 -0.373 0.000 0.837 117 H N 0.754 119.587 119.070 -0.395 0.000 2.448 117 H HA -0.017 4.539 4.556 -0.000 0.000 0.292 117 H C 1.163 176.205 175.328 -0.477 0.000 1.035 117 H CA 1.670 57.532 56.048 -0.309 0.000 1.349 117 H CB -0.193 29.449 29.762 -0.201 0.000 1.425 117 H HN 0.350 nan 8.280 nan 0.000 0.539 118 D N -1.521 118.588 120.400 -0.485 0.000 2.469 118 D HA 0.103 4.743 4.640 -0.000 0.000 0.213 118 D C 1.569 177.697 176.300 -0.287 0.000 1.135 118 D CA 0.538 54.272 54.000 -0.443 0.000 0.834 118 D CB 0.258 40.767 40.800 -0.485 0.000 1.009 118 D HN 0.318 nan 8.370 nan 0.000 0.507 119 G N 0.477 109.078 108.800 -0.333 0.000 2.148 119 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.254 119 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.254 119 G C 0.070 174.879 174.900 -0.152 0.000 0.981 119 G CA 0.433 45.422 45.100 -0.185 0.000 0.670 119 G HN 0.492 nan 8.290 nan 0.000 0.528 120 K N 0.107 120.322 120.400 -0.310 0.000 2.221 120 K HA 0.564 4.884 4.320 -0.000 0.000 0.243 120 K C -1.117 175.274 176.600 -0.348 0.000 0.968 120 K CA -1.018 55.094 56.287 -0.293 0.000 0.846 120 K CB 1.223 33.499 32.500 -0.373 0.000 1.141 120 K HN 0.021 nan 8.250 nan 0.000 0.434 121 D N 0.932 121.150 120.400 -0.304 0.000 2.168 121 D HA 0.299 4.939 4.640 -0.000 0.000 0.246 121 D C -1.017 175.070 176.300 -0.355 0.000 1.050 121 D CA -0.046 53.871 54.000 -0.139 0.000 0.857 121 D CB 0.878 41.673 40.800 -0.008 0.000 1.169 121 D HN 0.271 nan 8.370 nan 0.000 0.453 122 Y N 0.307 120.665 120.300 0.097 0.000 2.462 122 Y HA 0.379 4.929 4.550 -0.000 0.000 0.346 122 Y C 0.153 176.121 175.900 0.112 0.000 0.976 122 Y CA -0.970 57.206 58.100 0.127 0.000 1.044 122 Y CB 1.570 40.187 38.460 0.261 0.000 1.230 122 Y HN 0.085 nan 8.280 nan 0.000 0.455 123 L N 4.787 126.130 121.223 0.200 0.000 2.319 123 L HA 0.309 4.649 4.340 -0.000 0.000 0.280 123 L C -0.774 176.128 176.870 0.054 0.000 1.099 123 L CA -0.243 54.658 54.840 0.101 0.000 0.828 123 L CB 0.271 42.361 42.059 0.053 0.000 1.150 123 L HN 0.420 nan 8.230 nan 0.000 0.442 124 I N 2.447 122.987 120.570 -0.050 0.000 2.474 124 I HA 0.251 4.420 4.170 -0.000 0.000 0.294 124 I C 0.096 175.977 176.117 -0.393 0.000 1.005 124 I CA -0.238 60.899 61.300 -0.272 0.000 1.113 124 I CB 1.763 39.492 38.000 -0.451 0.000 1.289 124 I HN 0.429 nan 8.210 nan 0.000 0.436 125 S N 5.930 121.407 115.700 -0.372 0.000 2.438 125 S HA 0.495 4.965 4.470 -0.000 0.000 0.316 125 S C -0.975 173.375 174.600 -0.416 0.000 1.084 125 S CA -0.365 57.636 58.200 -0.333 0.000 1.107 125 S CB 0.148 63.281 63.200 -0.111 0.000 0.981 125 S HN 0.311 nan 8.310 nan 0.000 0.466 126 Y N 5.345 125.530 120.300 -0.192 0.000 2.650 126 Y HA 0.278 4.828 4.550 -0.000 0.000 0.343 126 Y C 1.137 176.930 175.900 -0.179 0.000 1.078 126 Y CA -0.538 57.493 58.100 -0.114 0.000 1.356 126 Y CB 0.146 38.547 38.460 -0.099 0.000 1.204 126 Y HN 0.575 nan 8.280 nan 0.000 0.508 127 H N 2.224 121.340 119.070 0.077 0.000 2.487 127 H HA 0.182 4.737 4.556 -0.001 0.000 0.333 127 H C -0.508 174.922 175.328 0.171 0.000 1.114 127 H CA -0.442 55.664 56.048 0.097 0.000 1.310 127 H CB 1.316 31.109 29.762 0.051 0.000 1.462 127 H HN 0.566 nan 8.280 nan 0.000 0.516 128 D N 1.133 121.734 120.400 0.336 0.000 2.388 128 D HA 0.213 4.852 4.640 -0.000 0.000 0.254 128 D C -0.105 176.334 176.300 0.231 0.000 1.111 128 D CA -0.200 53.998 54.000 0.329 0.000 0.993 128 D CB 1.365 42.442 40.800 0.462 0.000 1.118 128 D HN 0.391 nan 8.370 nan 0.000 0.502 129 c N 0.833 119.521 118.600 0.148 0.000 2.411 129 c HA 0.683 5.253 4.570 -0.000 0.000 0.330 129 c C 0.138 174.281 174.090 0.089 0.000 1.224 129 c CA -0.613 55.783 56.329 0.111 0.000 1.770 129 c CB 0.330 42.905 42.510 0.109 0.000 2.297 129 c HN 0.561 nan 8.230 nan 0.000 0.507 130 c N 0.679 119.331 118.600 0.086 0.000 2.971 130 c HA 0.892 5.462 4.570 -0.000 0.000 0.310 130 c C 1.023 175.129 174.090 0.027 0.000 1.285 130 c CA 0.413 56.792 56.329 0.085 0.000 1.593 130 c CB 0.913 43.498 42.510 0.125 0.000 2.076 130 c HN 1.301 nan 8.230 nan 0.000 0.472 131 G N 1.352 110.168 108.800 0.026 0.000 2.141 131 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.242 131 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.242 131 G C -0.414 174.447 174.900 -0.065 0.000 0.982 131 G CA 0.274 45.370 45.100 -0.007 0.000 0.662 131 G HN 0.742 nan 8.290 nan 0.000 0.527 132 K N 0.329 120.666 120.400 -0.105 0.000 2.477 132 K HA 0.599 4.919 4.320 -0.000 0.000 0.255 132 K C 0.624 177.212 176.600 -0.021 0.000 0.952 132 K CA -0.259 55.923 56.287 -0.174 0.000 0.826 132 K CB 1.732 33.911 32.500 -0.536 0.000 1.331 132 K HN 0.247 nan 8.250 nan 0.000 0.437 133 T N -1.060 113.503 114.554 0.014 0.000 2.766 133 T HA 0.303 4.653 4.350 -0.000 0.000 0.295 133 T C 0.547 175.331 174.700 0.140 0.000 1.024 133 T CA -0.876 61.270 62.100 0.076 0.000 1.018 133 T CB 0.695 69.586 68.868 0.038 0.000 1.002 133 T HN 0.608 nan 8.240 nan 0.000 0.532 134 A N 0.231 123.105 122.820 0.091 0.000 2.580 134 A HA 0.145 4.465 4.320 -0.000 0.000 0.244 134 A C 1.856 179.270 177.584 -0.283 0.000 1.045 134 A CA -0.079 51.958 52.037 -0.000 0.000 0.761 134 A CB -0.883 18.184 19.000 0.111 0.000 0.962 134 A HN 1.181 nan 8.150 nan 0.000 0.512 135 c N 2.540 120.784 118.600 -0.594 0.000 2.429 135 c HA 0.234 4.804 4.570 -0.000 0.000 0.277 135 c C 2.217 175.845 174.090 -0.770 0.000 1.262 135 c CA 1.605 57.544 56.329 -0.649 0.000 1.733 135 c CB -1.550 40.491 42.510 -0.782 0.000 2.010 135 c HN 2.179 nan 8.230 nan 0.000 0.483 136 G N 0.313 108.141 108.800 -1.620 0.000 2.179 136 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 136 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 136 G C 0.126 174.718 174.900 -0.513 0.000 0.977 136 G CA 0.482 44.910 45.100 -1.121 0.000 0.641 136 G HN 0.704 nan 8.290 nan 0.000 0.533 137 R N -1.393 118.879 120.500 -0.380 0.000 2.589 137 R HA 0.611 4.951 4.340 -0.000 0.000 0.293 137 R C 0.892 177.255 176.300 0.105 0.000 0.963 137 R CA -0.064 55.991 56.100 -0.076 0.000 0.905 137 R CB 1.243 31.483 30.300 -0.099 0.000 1.144 137 R HN 0.652 nan 8.270 nan 0.000 0.459 138 c N 2.027 120.687 118.600 0.100 0.000 3.896 138 c HA -0.140 4.430 4.570 -0.000 0.000 0.300 138 c C 0.546 174.727 174.090 0.152 0.000 1.322 138 c CA 0.425 56.812 56.329 0.097 0.000 2.130 138 c CB -2.360 40.176 42.510 0.044 0.000 1.363 138 c HN 0.785 nan 8.230 nan 0.000 0.642 139 Q N -0.030 119.893 119.800 0.206 0.000 2.297 139 Q HA 0.461 4.800 4.340 -0.000 0.000 0.267 139 Q C 0.010 176.001 176.000 -0.015 0.000 1.006 139 Q CA 0.214 56.070 55.803 0.089 0.000 0.896 139 Q CB 0.523 29.327 28.738 0.110 0.000 1.186 139 Q HN 0.809 nan 8.270 nan 0.000 0.392 140 c N 3.493 122.038 118.600 -0.092 0.000 2.614 140 c HA 0.521 5.091 4.570 -0.000 0.000 0.320 140 c C 0.035 174.048 174.090 -0.128 0.000 1.200 140 c CA -0.799 55.480 56.329 -0.083 0.000 1.700 140 c CB 1.429 43.892 42.510 -0.078 0.000 2.275 140 c HN 0.977 nan 8.230 nan 0.000 0.492 141 N N 0.846 119.487 118.700 -0.099 0.000 2.673 141 N HA 0.192 4.932 4.740 -0.000 0.000 0.265 141 N C -0.479 174.976 175.510 -0.090 0.000 1.709 141 N CA -0.022 52.958 53.050 -0.118 0.000 0.792 141 N CB 0.556 38.978 38.487 -0.107 0.000 1.286 141 N HN 0.877 nan 8.380 nan 0.000 0.506 142 T N -1.524 112.974 114.554 -0.094 0.000 2.928 142 T HA 0.421 4.770 4.350 -0.000 0.000 0.284 142 T C 0.398 175.043 174.700 -0.092 0.000 1.008 142 T CA -0.442 61.621 62.100 -0.062 0.000 1.057 142 T CB 1.856 70.709 68.868 -0.026 0.000 1.018 142 T HN 0.080 nan 8.240 nan 0.000 0.493 143 Q N 0.370 120.139 119.800 -0.053 0.000 2.057 143 Q HA 0.172 4.512 4.340 -0.000 0.000 0.216 143 Q C -0.231 175.758 176.000 -0.018 0.000 0.788 143 Q CA -0.187 55.585 55.803 -0.052 0.000 1.053 143 Q CB 0.819 29.532 28.738 -0.041 0.000 1.210 143 Q HN 0.783 nan 8.270 nan 0.000 0.455 144 T N 1.843 116.399 114.554 0.003 0.000 2.793 144 T HA 0.080 4.430 4.350 -0.000 0.000 0.289 144 T C 0.764 175.488 174.700 0.040 0.000 0.956 144 T CA 0.378 62.498 62.100 0.033 0.000 1.177 144 T CB 0.152 69.059 68.868 0.065 0.000 0.897 144 T HN 0.347 nan 8.240 nan 0.000 0.533 145 R N 0.023 120.546 120.500 0.037 0.000 3.989 145 R HA -0.145 4.195 4.340 -0.000 0.000 0.377 145 R C 0.332 176.653 176.300 0.035 0.000 1.158 145 R CA 0.781 56.907 56.100 0.043 0.000 1.035 145 R CB -0.864 29.473 30.300 0.061 0.000 1.557 145 R HN 0.649 nan 8.270 nan 0.000 0.551 146 E N 1.729 121.939 120.200 0.016 0.000 2.373 146 E HA 0.125 4.475 4.350 -0.000 0.000 0.267 146 E C -0.233 176.375 176.600 0.014 0.000 1.032 146 E CA 0.307 56.712 56.400 0.008 0.000 0.889 146 E CB 0.611 30.296 29.700 -0.025 0.000 0.984 146 E HN 0.051 nan 8.360 nan 0.000 0.425 147 R N 3.391 123.899 120.500 0.014 0.000 2.867 147 R HA 0.515 4.855 4.340 -0.000 0.000 0.268 147 R C -2.317 173.893 176.300 -0.149 0.000 1.014 147 R CA -2.224 53.842 56.100 -0.058 0.000 0.946 147 R CB 0.800 31.065 30.300 -0.058 0.000 1.208 147 R HN 0.405 nan 8.270 nan 0.000 0.477 148 P HA 0.100 nan 4.420 nan 0.000 0.277 148 P C 0.778 177.506 177.300 -0.953 0.000 1.276 148 P CA -0.130 62.521 63.100 -0.749 0.000 0.788 148 P CB 0.354 31.609 31.700 -0.741 0.000 1.114 149 G N -0.481 107.709 108.800 -1.017 0.000 2.498 149 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 149 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 149 G C 0.887 175.743 174.900 -0.073 0.000 1.119 149 G CA 0.534 45.373 45.100 -0.435 0.000 0.766 149 G HN 0.632 nan 8.290 nan 0.000 0.552 150 Y N -0.501 119.778 120.300 -0.036 0.000 2.616 150 Y HA 0.315 4.864 4.550 -0.000 0.000 0.296 150 Y C 0.911 176.848 175.900 0.060 0.000 1.154 150 Y CA -0.365 57.741 58.100 0.010 0.000 1.325 150 Y CB 0.000 38.452 38.460 -0.013 0.000 1.007 150 Y HN 0.159 nan 8.280 nan 0.000 0.542 151 E N 0.471 120.648 120.200 -0.038 0.000 3.167 151 E HA 0.090 4.440 4.350 -0.000 0.000 0.212 151 E C -0.215 176.459 176.600 0.123 0.000 1.143 151 E CA -0.413 56.045 56.400 0.096 0.000 1.002 151 E CB -0.078 29.654 29.700 0.054 0.000 1.315 151 E HN 0.324 nan 8.360 nan 0.000 0.422 152 F N 0.455 120.400 119.950 -0.008 0.000 2.134 152 F HA -0.139 4.388 4.527 -0.001 0.000 0.299 152 F C 1.245 177.031 175.800 -0.023 0.000 1.097 152 F CA 1.348 59.289 58.000 -0.099 0.000 1.264 152 F CB 0.065 38.897 39.000 -0.280 0.000 1.001 152 F HN 0.300 nan 8.300 nan 0.000 0.479 153 F N -0.331 119.756 119.950 0.229 0.000 2.811 153 F HA 0.068 4.595 4.527 -0.000 0.000 0.301 153 F C 1.411 177.184 175.800 -0.044 0.000 1.151 153 F CA 0.346 58.359 58.000 0.022 0.000 1.412 153 F CB -0.354 38.633 39.000 -0.022 0.000 1.113 153 F HN -0.103 nan 8.300 nan 0.000 0.579 154 L N -1.090 120.213 121.223 0.133 0.000 2.667 154 L HA 0.157 4.497 4.340 -0.000 0.000 0.232 154 L C -0.145 176.773 176.870 0.081 0.000 1.138 154 L CA -0.083 54.808 54.840 0.086 0.000 0.921 154 L CB -0.407 41.699 42.059 0.079 0.000 1.180 154 L HN 0.042 nan 8.230 nan 0.000 0.487 155 H N 1.254 120.291 119.070 -0.055 0.000 2.459 155 H HA 0.251 4.807 4.556 -0.000 0.000 0.332 155 H C 0.450 175.765 175.328 -0.022 0.000 1.094 155 H CA -0.848 55.136 56.048 -0.107 0.000 1.224 155 H CB 1.071 30.697 29.762 -0.226 0.000 1.449 155 H HN 0.048 nan 8.280 nan 0.000 0.484 156 N N 2.256 120.696 118.700 -0.434 0.000 2.200 156 N HA 0.014 4.754 4.740 -0.000 0.000 0.224 156 N C -0.627 174.564 175.510 -0.532 0.000 1.179 156 N CA -0.238 52.603 53.050 -0.348 0.000 0.877 156 N CB 0.391 38.733 38.487 -0.243 0.000 1.072 156 N HN 0.421 nan 8.380 nan 0.000 0.519 157 D N 0.475 120.327 120.400 -0.912 0.000 2.342 157 D HA 0.081 4.720 4.640 -0.000 0.000 0.221 157 D C 0.307 176.295 176.300 -0.521 0.000 1.101 157 D CA 0.088 53.735 54.000 -0.590 0.000 0.837 157 D CB 0.853 41.442 40.800 -0.350 0.000 0.938 157 D HN 0.322 nan 8.370 nan 0.000 0.508 158 V N -1.522 117.996 119.914 -0.659 0.000 2.815 158 V HA 0.492 4.612 4.120 -0.000 0.000 0.314 158 V C 0.006 175.686 176.094 -0.689 0.000 1.064 158 V CA -1.310 60.633 62.300 -0.595 0.000 0.952 158 V CB 2.036 33.459 31.823 -0.666 0.000 1.020 158 V HN -0.225 nan 8.190 nan 0.000 0.439 159 N N 2.118 120.504 118.700 -0.522 0.000 2.399 159 N HA 0.196 4.935 4.740 -0.000 0.000 0.259 159 N C 0.019 175.310 175.510 -0.364 0.000 1.160 159 N CA -0.242 52.580 53.050 -0.380 0.000 0.946 159 N CB 0.226 38.595 38.487 -0.197 0.000 1.156 159 N HN 0.884 nan 8.380 nan 0.000 0.489 160 W N 2.225 123.487 121.300 -0.064 0.000 3.077 160 W HA 0.084 4.744 4.660 -0.000 0.000 0.245 160 W C 1.303 177.885 176.519 0.105 0.000 1.316 160 W CA -0.434 56.917 57.345 0.011 0.000 1.537 160 W CB 0.152 29.603 29.460 -0.015 0.000 1.131 160 W HN 0.563 nan 8.180 nan 0.000 0.695 161 c N 0.975 119.735 118.600 0.267 0.000 2.576 161 c HA -0.051 4.518 4.570 -0.000 0.000 0.267 161 c C 2.664 176.847 174.090 0.154 0.000 1.364 161 c CA 0.283 56.755 56.329 0.237 0.000 1.723 161 c CB -1.781 40.887 42.510 0.262 0.000 1.778 161 c HN 0.516 nan 8.230 nan 0.000 0.572 162 M N 0.233 119.888 119.600 0.092 0.000 2.358 162 M HA -0.026 4.454 4.480 -0.000 0.000 0.264 162 M C 1.635 177.984 176.300 0.082 0.000 1.064 162 M CA 2.282 57.608 55.300 0.042 0.000 1.093 162 M CB -0.363 32.210 32.600 -0.045 0.000 1.401 162 M HN 0.202 nan 8.290 nan 0.000 0.440 163 A N 0.131 123.032 122.820 0.134 0.000 2.430 163 A HA 0.323 4.643 4.320 -0.000 0.000 0.243 163 A C -0.082 177.575 177.584 0.122 0.000 1.254 163 A CA -0.510 51.606 52.037 0.132 0.000 0.914 163 A CB -0.378 18.726 19.000 0.173 0.000 0.998 163 A HN 0.498 nan 8.150 nan 0.000 0.515 164 N N -0.017 118.757 118.700 0.123 0.000 2.424 164 N HA 0.162 4.902 4.740 -0.000 0.000 0.257 164 N C 1.037 176.594 175.510 0.079 0.000 1.250 164 N CA 0.067 53.181 53.050 0.107 0.000 0.946 164 N CB 0.472 39.029 38.487 0.117 0.000 1.175 164 N HN 0.391 nan 8.380 nan 0.000 0.477 165 E N 0.311 120.550 120.200 0.065 0.000 2.085 165 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 165 E C -0.277 176.350 176.600 0.045 0.000 0.994 165 E CA 0.979 57.408 56.400 0.049 0.000 0.801 165 E CB 0.163 29.886 29.700 0.039 0.000 0.743 165 E HN 0.441 nan 8.360 nan 0.000 0.453 166 N N -0.347 118.382 118.700 0.049 0.000 2.399 166 N HA 0.032 4.772 4.740 -0.000 0.000 0.280 166 N C -0.316 175.235 175.510 0.068 0.000 1.008 166 N CA 0.036 53.115 53.050 0.048 0.000 0.894 166 N CB 1.742 40.249 38.487 0.033 0.000 1.273 166 N HN 0.000 nan 8.380 nan 0.000 0.486 167 S N 1.003 116.747 115.700 0.072 0.000 2.631 167 S HA 0.031 4.501 4.470 -0.000 0.000 0.217 167 S C 0.494 175.166 174.600 0.120 0.000 0.958 167 S CA -0.228 58.030 58.200 0.095 0.000 0.920 167 S CB -0.348 62.896 63.200 0.074 0.000 0.776 167 S HN 0.467 nan 8.310 nan 0.000 0.517 168 T N 3.706 118.323 114.554 0.106 0.000 2.902 168 T HA 0.200 4.550 4.350 -0.000 0.000 0.301 168 T C -0.489 174.324 174.700 0.190 0.000 1.012 168 T CA -0.107 62.072 62.100 0.131 0.000 1.151 168 T CB -0.122 68.797 68.868 0.086 0.000 0.946 168 T HN 0.388 nan 8.240 nan 0.000 0.542 169 F N 3.568 123.580 119.950 0.103 0.000 2.438 169 F HA 0.333 4.859 4.527 -0.001 0.000 0.356 169 F C 0.926 176.854 175.800 0.215 0.000 1.099 169 F CA -0.569 57.513 58.000 0.136 0.000 1.185 169 F CB 0.757 39.813 39.000 0.093 0.000 1.115 169 F HN 0.722 nan 8.300 nan 0.000 0.526 170 H N 4.934 123.561 119.070 -0.739 0.000 2.368 170 H HA 0.292 4.848 4.556 -0.001 0.000 0.311 170 H C -0.108 174.782 175.328 -0.730 0.000 1.042 170 H CA 1.169 56.882 56.048 -0.559 0.000 1.377 170 H CB 0.439 30.042 29.762 -0.265 0.000 1.473 170 H HN 0.708 nan 8.280 nan 0.000 0.593 171 c N -1.573 116.483 118.600 -0.908 0.000 3.306 171 c HA 0.723 5.293 4.570 -0.000 0.000 0.335 171 c C -0.830 173.188 174.090 -0.120 0.000 1.382 171 c CA -0.731 55.308 56.329 -0.484 0.000 1.254 171 c CB 1.417 43.736 42.510 -0.319 0.000 1.555 171 c HN 0.395 nan 8.230 nan 0.000 0.463 172 T N 2.088 116.728 114.554 0.144 0.000 2.824 172 T HA 0.755 5.105 4.350 -0.000 0.000 0.282 172 T C 0.084 174.868 174.700 0.140 0.000 0.993 172 T CA -0.041 62.200 62.100 0.235 0.000 0.967 172 T CB 1.525 70.545 68.868 0.254 0.000 0.960 172 T HN 1.171 nan 8.240 nan 0.000 0.441 173 T N -0.233 114.427 114.554 0.176 0.000 2.945 173 T HA 0.709 5.059 4.350 -0.000 0.000 0.286 173 T C -0.377 174.439 174.700 0.194 0.000 1.025 173 T CA -0.851 61.339 62.100 0.150 0.000 1.039 173 T CB 1.348 70.290 68.868 0.124 0.000 1.068 173 T HN 0.313 nan 8.240 nan 0.000 0.497 174 S N 1.298 117.091 115.700 0.156 0.000 2.718 174 S HA 0.527 4.997 4.470 -0.000 0.000 0.294 174 S C -0.627 173.933 174.600 -0.068 0.000 1.157 174 S CA -0.734 57.496 58.200 0.050 0.000 1.121 174 S CB 0.888 64.252 63.200 0.275 0.000 1.015 174 S HN 0.708 nan 8.310 nan 0.000 0.479 175 V N 4.111 123.947 119.914 -0.129 0.000 2.370 175 V HA 0.377 4.497 4.120 -0.000 0.000 0.283 175 V C -0.142 175.885 176.094 -0.111 0.000 1.023 175 V CA -0.857 61.403 62.300 -0.066 0.000 0.857 175 V CB 1.396 33.237 31.823 0.030 0.000 0.985 175 V HN 0.742 nan 8.190 nan 0.000 0.443 176 L N 6.185 127.356 121.223 -0.086 0.000 2.369 176 L HA 0.268 4.607 4.340 -0.000 0.000 0.279 176 L C 0.813 177.684 176.870 0.001 0.000 1.108 176 L CA 0.834 55.642 54.840 -0.053 0.000 0.852 176 L CB 1.230 43.259 42.059 -0.050 0.000 1.169 176 L HN 0.496 nan 8.230 nan 0.000 0.452 177 V N 4.630 124.559 119.914 0.025 0.000 2.374 177 V HA 0.512 4.632 4.120 -0.000 0.000 0.241 177 V C 1.184 177.325 176.094 0.078 0.000 1.034 177 V CA 1.062 63.384 62.300 0.037 0.000 1.037 177 V CB -0.679 31.156 31.823 0.020 0.000 0.682 177 V HN 1.021 nan 8.190 nan 0.000 0.463 178 G N -1.256 107.632 108.800 0.146 0.000 2.333 178 G HA2 0.280 4.240 3.960 -0.000 0.000 0.288 178 G HA3 0.280 4.240 3.960 -0.000 0.000 0.288 178 G C -1.502 173.538 174.900 0.234 0.000 1.286 178 G CA -0.963 44.254 45.100 0.194 0.000 0.865 178 G HN 0.104 nan 8.290 nan 0.000 0.506 179 L N 1.117 122.391 121.223 0.085 0.000 2.485 179 L HA 0.470 4.810 4.340 -0.000 0.000 0.275 179 L C 1.483 178.297 176.870 -0.094 0.000 1.207 179 L CA 0.049 54.790 54.840 -0.165 0.000 0.855 179 L CB 0.734 42.675 42.059 -0.196 0.000 1.114 179 L HN 0.916 nan 8.230 nan 0.000 0.485 180 A N 0.000 122.739 122.820 -0.136 0.000 2.254 180 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 180 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 180 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 180 A HN 0.000 nan 8.150 nan 0.000 0.486