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 3hd8_1_B DATA FIRST_RESID 2 DATA SEQUENCE STDYWQNWTD GGGIVNAVNG SGGNYSVNWS NTGNFVVGKG WTTGSPFRTI DATA SEQUENCE NYNAGVWAPN GNGYLTLYGW TRSPLIEYYV VDSWGTYRPT GTYKGTVKSD DATA SEQUENCE GGTYDIYTTT RYNAPSIDGD RTTFTQYWSV RQSKRPTGSN ATITFTNHVN DATA SEQUENCE AWKSHGMNLG SNWAYQVMAT EGYQSSGSSN VTVW 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.796 174.600 0.327 0.000 1.055 2 S CA 0.000 58.439 58.200 0.399 0.000 1.107 2 S CB 0.000 63.347 63.200 0.245 0.000 0.593 3 T N -0.041 114.530 114.554 0.028 0.000 2.913 3 T HA 0.642 4.989 4.350 -0.004 0.000 0.287 3 T C 0.084 174.701 174.700 -0.138 0.000 1.008 3 T CA 0.324 62.205 62.100 -0.364 0.000 1.067 3 T CB 1.056 69.668 68.868 -0.426 0.000 0.996 3 T HN 0.875 nan 8.240 nan 0.000 0.513 4 D N -1.011 119.310 120.400 -0.132 0.000 2.562 4 D HA 0.121 4.758 4.640 -0.004 0.000 0.246 4 D C -0.637 175.731 176.300 0.115 0.000 1.347 4 D CA -0.431 53.594 54.000 0.041 0.000 0.800 4 D CB -0.229 40.646 40.800 0.124 0.000 1.111 4 D HN 0.537 nan 8.370 nan 0.000 0.508 5 Y N 0.869 121.120 120.300 -0.081 0.000 2.406 5 Y HA 0.504 5.051 4.550 -0.004 0.000 0.340 5 Y C -1.839 174.084 175.900 0.038 0.000 0.975 5 Y CA -1.460 56.622 58.100 -0.031 0.000 1.056 5 Y CB 1.605 40.033 38.460 -0.054 0.000 1.210 5 Y HN 0.136 nan 8.280 nan 0.000 0.448 6 W N 8.807 129.567 121.300 -0.900 0.000 2.739 6 W HA 0.524 5.182 4.660 -0.003 0.000 0.331 6 W C -1.991 173.999 176.519 -0.882 0.000 1.049 6 W CA -0.805 56.132 57.345 -0.680 0.000 1.234 6 W CB 2.120 31.353 29.460 -0.379 0.000 1.404 6 W HN 0.704 nan 8.180 nan 0.000 0.477 7 Q N 5.203 124.237 119.800 -1.277 0.000 2.321 7 Q HA 0.316 4.654 4.340 -0.004 0.000 0.270 7 Q C -1.818 173.426 176.000 -1.260 0.000 1.032 7 Q CA -0.410 54.748 55.803 -1.074 0.000 0.784 7 Q CB 1.757 30.121 28.738 -0.624 0.000 1.264 7 Q HN 0.616 nan 8.270 nan 0.000 0.448 8 N N 4.408 122.590 118.700 -0.863 0.000 2.594 8 N HA 0.293 5.031 4.740 -0.004 0.000 0.280 8 N C -2.241 173.207 175.510 -0.104 0.000 1.156 8 N CA -0.368 52.361 53.050 -0.536 0.000 0.831 8 N CB 0.780 38.940 38.487 -0.546 0.000 1.379 8 N HN 0.660 nan 8.380 nan 0.000 0.536 9 W N 3.621 124.813 121.300 -0.180 0.000 2.785 9 W HA 0.538 5.196 4.660 -0.004 0.000 0.333 9 W C -1.075 175.452 176.519 0.014 0.000 1.062 9 W CA -0.311 56.990 57.345 -0.073 0.000 1.233 9 W CB 1.841 31.267 29.460 -0.056 0.000 1.413 9 W HN 0.175 nan 8.180 nan 0.000 0.489 10 T N 3.203 117.201 114.554 -0.926 0.000 2.896 10 T HA 0.190 4.538 4.350 -0.004 0.000 0.297 10 T C 0.115 173.870 174.700 -1.576 0.000 1.108 10 T CA -0.345 61.142 62.100 -1.022 0.000 1.004 10 T CB 1.295 69.908 68.868 -0.424 0.000 1.159 10 T HN 0.548 nan 8.240 nan 0.000 0.499 11 D N 0.837 120.537 120.400 -1.167 0.000 2.339 11 D HA 0.252 4.890 4.640 -0.004 0.000 0.217 11 D C 1.421 177.553 176.300 -0.281 0.000 1.050 11 D CA 0.835 54.465 54.000 -0.618 0.000 0.856 11 D CB -0.233 40.416 40.800 -0.251 0.000 0.922 11 D HN 1.093 nan 8.370 nan 0.000 0.518 12 G N -0.710 107.925 108.800 -0.275 0.000 2.213 12 G HA2 -0.149 3.808 3.960 -0.004 0.000 0.226 12 G HA3 -0.149 3.808 3.960 -0.004 0.000 0.226 12 G C 0.667 175.512 174.900 -0.091 0.000 0.992 12 G CA -0.100 44.910 45.100 -0.151 0.000 0.632 12 G HN 0.753 nan 8.290 nan 0.000 0.511 13 G N 0.296 109.048 108.800 -0.080 0.000 2.378 13 G HA2 0.674 4.632 3.960 -0.004 0.000 0.255 13 G HA3 0.674 4.632 3.960 -0.004 0.000 0.255 13 G C 1.142 176.037 174.900 -0.009 0.000 1.270 13 G CA 1.525 46.608 45.100 -0.029 0.000 0.876 13 G HN 1.909 nan 8.290 nan 0.000 0.521 14 G N 1.118 109.919 108.800 0.002 0.000 2.553 14 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.242 14 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.242 14 G C -0.242 174.661 174.900 0.005 0.000 1.277 14 G CA 0.002 45.115 45.100 0.022 0.000 0.910 14 G HN 1.047 nan 8.290 nan 0.000 0.576 15 I N 0.242 120.826 120.570 0.023 0.000 2.389 15 I HA 0.512 4.680 4.170 -0.004 0.000 0.288 15 I C -0.166 175.949 176.117 -0.003 0.000 0.999 15 I CA -0.833 60.468 61.300 0.002 0.000 1.129 15 I CB 2.008 40.011 38.000 0.006 0.000 1.288 15 I HN 0.370 nan 8.210 nan 0.000 0.444 16 V N 6.150 126.019 119.914 -0.075 0.000 2.357 16 V HA 0.335 4.452 4.120 -0.004 0.000 0.281 16 V C -0.489 175.534 176.094 -0.119 0.000 1.015 16 V CA -0.755 61.434 62.300 -0.186 0.000 0.827 16 V CB 1.164 32.759 31.823 -0.381 0.000 1.018 16 V HN 0.616 nan 8.190 nan 0.000 0.432 17 N N 4.266 122.939 118.700 -0.045 0.000 2.485 17 N HA 0.617 5.354 4.740 -0.004 0.000 0.243 17 N C -0.145 175.398 175.510 0.055 0.000 0.987 17 N CA -0.020 53.036 53.050 0.009 0.000 0.940 17 N CB 2.213 40.715 38.487 0.026 0.000 1.122 17 N HN 0.741 nan 8.380 nan 0.000 0.509 18 A N 1.997 124.869 122.820 0.088 0.000 2.330 18 A HA 0.652 4.970 4.320 -0.004 0.000 0.327 18 A C -0.286 177.454 177.584 0.260 0.000 1.155 18 A CA -0.591 51.574 52.037 0.213 0.000 0.803 18 A CB 0.979 20.105 19.000 0.209 0.000 1.208 18 A HN 0.336 nan 8.150 nan 0.000 0.477 19 V N 2.975 123.054 119.914 0.274 0.000 2.487 19 V HA 0.285 4.403 4.120 -0.004 0.000 0.298 19 V C -0.229 175.858 176.094 -0.011 0.000 1.028 19 V CA -0.881 61.488 62.300 0.114 0.000 0.860 19 V CB 1.705 33.579 31.823 0.086 0.000 0.991 19 V HN 0.886 nan 8.190 nan 0.000 0.427 20 N N 3.918 122.366 118.700 -0.421 0.000 2.521 20 N HA 0.332 5.070 4.740 -0.004 0.000 0.236 20 N C 0.321 175.616 175.510 -0.359 0.000 1.067 20 N CA 0.169 52.714 53.050 -0.841 0.000 0.939 20 N CB 1.237 38.852 38.487 -1.454 0.000 1.201 20 N HN 0.830 nan 8.380 nan 0.000 0.511 21 G N 1.250 109.953 108.800 -0.161 0.000 2.563 21 G HA2 0.188 4.146 3.960 -0.004 0.000 0.283 21 G HA3 0.188 4.146 3.960 -0.004 0.000 0.283 21 G C -0.325 174.530 174.900 -0.075 0.000 1.309 21 G CA -0.472 44.587 45.100 -0.068 0.000 1.022 21 G HN 0.501 nan 8.290 nan 0.000 0.501 22 S N -0.502 115.176 115.700 -0.037 0.000 2.572 22 S HA 0.431 4.899 4.470 -0.004 0.000 0.279 22 S C 1.327 175.928 174.600 0.001 0.000 1.341 22 S CA 0.545 58.729 58.200 -0.026 0.000 1.043 22 S CB 0.546 63.736 63.200 -0.016 0.000 0.887 22 S HN 1.689 nan 8.310 nan 0.000 0.516 23 G N 3.017 111.818 108.800 0.000 0.000 2.651 23 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.315 23 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.315 23 G C 0.899 175.830 174.900 0.052 0.000 1.258 23 G CA 0.210 45.328 45.100 0.029 0.000 1.002 23 G HN 1.293 nan 8.290 nan 0.000 0.551 24 G N 0.860 109.727 108.800 0.111 0.000 3.181 24 G HA2 0.255 4.212 3.960 -0.004 0.000 0.219 24 G HA3 0.255 4.212 3.960 -0.004 0.000 0.219 24 G C 0.594 175.624 174.900 0.217 0.000 1.182 24 G CA 0.828 46.026 45.100 0.163 0.000 0.791 24 G HN 0.779 nan 8.290 nan 0.000 0.537 25 N N 0.266 119.062 118.700 0.160 0.000 2.514 25 N HA 0.349 5.087 4.740 -0.004 0.000 0.277 25 N C -1.136 174.504 175.510 0.217 0.000 1.126 25 N CA -0.293 52.847 53.050 0.149 0.000 0.978 25 N CB 0.961 39.502 38.487 0.089 0.000 1.106 25 N HN 0.241 nan 8.380 nan 0.000 0.461 26 Y N -0.360 120.031 120.300 0.152 0.000 2.571 26 Y HA 0.551 5.099 4.550 -0.003 0.000 0.341 26 Y C -1.318 174.713 175.900 0.219 0.000 1.076 26 Y CA -1.099 57.118 58.100 0.195 0.000 1.029 26 Y CB 0.734 39.430 38.460 0.394 0.000 1.308 26 Y HN 0.415 nan 8.280 nan 0.000 0.461 27 S N 1.078 117.005 115.700 0.377 0.000 2.595 27 S HA 0.922 5.390 4.470 -0.004 0.000 0.281 27 S C -1.696 173.148 174.600 0.406 0.000 1.117 27 S CA -0.788 57.587 58.200 0.291 0.000 0.873 27 S CB 1.810 65.116 63.200 0.176 0.000 1.108 27 S HN 1.016 nan 8.310 nan 0.000 0.477 28 V N 1.537 121.686 119.914 0.392 0.000 2.733 28 V HA 0.581 4.699 4.120 -0.004 0.000 0.306 28 V C -1.184 175.128 176.094 0.363 0.000 1.084 28 V CA -0.821 61.691 62.300 0.354 0.000 0.905 28 V CB 1.867 33.920 31.823 0.384 0.000 1.010 28 V HN 0.957 nan 8.190 nan 0.000 0.424 29 N N 3.300 122.140 118.700 0.233 0.000 2.314 29 N HA 0.646 5.384 4.740 -0.004 0.000 0.294 29 N C -1.347 174.273 175.510 0.183 0.000 1.029 29 N CA -0.326 52.815 53.050 0.151 0.000 0.845 29 N CB 2.898 41.410 38.487 0.042 0.000 1.321 29 N HN 0.907 nan 8.380 nan 0.000 0.481 30 W N 0.927 122.173 121.300 -0.089 0.000 3.107 30 W HA 0.676 5.334 4.660 -0.003 0.000 0.331 30 W C -1.122 175.371 176.519 -0.043 0.000 1.204 30 W CA -0.984 56.285 57.345 -0.125 0.000 1.184 30 W CB 0.675 29.990 29.460 -0.241 0.000 1.421 30 W HN 0.462 nan 8.180 nan 0.000 0.544 31 S N 1.831 117.608 115.700 0.129 0.000 2.537 31 S HA 0.438 4.905 4.470 -0.004 0.000 0.270 31 S C -0.512 174.153 174.600 0.107 0.000 1.142 31 S CA -0.528 57.689 58.200 0.028 0.000 0.870 31 S CB 1.460 64.631 63.200 -0.048 0.000 1.112 31 S HN 1.472 nan 8.310 nan 0.000 0.466 32 N N 0.676 119.426 118.700 0.083 0.000 2.738 32 N HA -0.168 4.570 4.740 -0.004 0.000 0.249 32 N C -0.093 175.471 175.510 0.091 0.000 1.047 32 N CA 1.324 54.411 53.050 0.063 0.000 0.707 32 N CB -1.430 37.072 38.487 0.025 0.000 0.937 32 N HN 1.124 nan 8.380 nan 0.000 0.545 33 T N -4.107 110.548 114.554 0.168 0.000 2.918 33 T HA 0.680 5.028 4.350 -0.004 0.000 0.283 33 T C 1.557 176.297 174.700 0.067 0.000 1.001 33 T CA -0.304 61.895 62.100 0.164 0.000 1.041 33 T CB 1.764 70.816 68.868 0.308 0.000 1.028 33 T HN 0.228 nan 8.240 nan 0.000 0.511 34 G N 0.914 109.745 108.800 0.053 0.000 2.658 34 G HA2 0.245 4.203 3.960 -0.004 0.000 0.217 34 G HA3 0.245 4.203 3.960 -0.004 0.000 0.217 34 G C 0.106 175.083 174.900 0.128 0.000 1.319 34 G CA 0.048 45.180 45.100 0.053 0.000 0.885 34 G HN 0.876 nan 8.290 nan 0.000 0.553 35 N N -1.612 117.146 118.700 0.097 0.000 2.452 35 N HA 0.472 5.209 4.740 -0.004 0.000 0.277 35 N C -1.521 173.972 175.510 -0.028 0.000 1.078 35 N CA -0.826 52.291 53.050 0.112 0.000 0.947 35 N CB 1.599 40.248 38.487 0.270 0.000 1.655 35 N HN 0.335 nan 8.380 nan 0.000 0.490 36 F N 1.187 121.096 119.950 -0.069 0.000 2.668 36 F HA 0.868 5.393 4.527 -0.004 0.000 0.309 36 F C -1.942 173.888 175.800 0.049 0.000 1.117 36 F CA -0.843 57.100 58.000 -0.096 0.000 0.951 36 F CB 1.070 39.913 39.000 -0.262 0.000 1.323 36 F HN 0.099 nan 8.300 nan 0.000 0.451 37 V N 2.655 122.754 119.914 0.309 0.000 2.711 37 V HA 0.681 4.798 4.120 -0.004 0.000 0.304 37 V C -1.303 174.877 176.094 0.144 0.000 1.097 37 V CA -0.691 61.676 62.300 0.111 0.000 0.906 37 V CB 1.731 33.603 31.823 0.082 0.000 1.015 37 V HN 0.868 nan 8.190 nan 0.000 0.427 38 V N 3.295 123.256 119.914 0.078 0.000 2.638 38 V HA 1.035 5.152 4.120 -0.004 0.000 0.306 38 V C 0.375 176.227 176.094 -0.403 0.000 1.052 38 V CA 0.237 62.411 62.300 -0.210 0.000 0.885 38 V CB 1.769 33.555 31.823 -0.061 0.000 0.999 38 V HN 1.126 nan 8.190 nan 0.000 0.424 39 G N 3.579 111.945 108.800 -0.723 0.000 2.548 39 G HA2 0.653 4.611 3.960 -0.004 0.000 0.301 39 G HA3 0.653 4.611 3.960 -0.004 0.000 0.301 39 G C -1.926 172.652 174.900 -0.537 0.000 1.349 39 G CA -0.727 43.878 45.100 -0.826 0.000 0.792 39 G HN 0.521 nan 8.290 nan 0.000 0.481 40 K N -0.887 119.389 120.400 -0.207 0.000 2.426 40 K HA 0.748 5.066 4.320 -0.004 0.000 0.251 40 K C 0.023 176.553 176.600 -0.117 0.000 0.941 40 K CA -0.210 56.060 56.287 -0.029 0.000 0.808 40 K CB 2.506 35.087 32.500 0.134 0.000 1.265 40 K HN 1.031 nan 8.250 nan 0.000 0.432 41 G N 1.153 109.797 108.800 -0.261 0.000 2.818 41 G HA2 0.287 4.245 3.960 -0.004 0.000 0.109 41 G HA3 0.287 4.245 3.960 -0.004 0.000 0.109 41 G C -1.710 172.705 174.900 -0.808 0.000 1.206 41 G CA -0.584 44.055 45.100 -0.767 0.000 1.243 41 G HN 0.447 nan 8.290 nan 0.000 0.609 42 W N 0.465 121.866 121.300 0.169 0.000 2.883 42 W HA 0.457 5.115 4.660 -0.004 0.000 0.335 42 W C 0.689 177.218 176.519 0.016 0.000 1.083 42 W CA -0.401 57.020 57.345 0.128 0.000 1.233 42 W CB 1.795 31.305 29.460 0.082 0.000 1.412 42 W HN 0.456 nan 8.180 nan 0.000 0.490 43 T N 1.512 116.194 114.554 0.214 0.000 2.778 43 T HA -0.102 4.245 4.350 -0.004 0.000 0.269 43 T C 0.671 175.411 174.700 0.067 0.000 1.050 43 T CA 1.575 63.688 62.100 0.021 0.000 1.137 43 T CB 0.012 68.955 68.868 0.125 0.000 0.860 43 T HN 0.204 nan 8.240 nan 0.000 0.468 44 T N 1.459 116.119 114.554 0.177 0.000 2.815 44 T HA 0.565 4.913 4.350 -0.004 0.000 0.289 44 T C 0.322 175.125 174.700 0.172 0.000 1.000 44 T CA -0.754 61.439 62.100 0.155 0.000 0.958 44 T CB 1.561 70.501 68.868 0.121 0.000 0.944 44 T HN 0.238 nan 8.240 nan 0.000 0.442 45 G N 1.473 110.420 108.800 0.244 0.000 2.606 45 G HA2 0.514 4.472 3.960 -0.004 0.000 0.252 45 G HA3 0.514 4.472 3.960 -0.004 0.000 0.252 45 G C -0.495 174.366 174.900 -0.066 0.000 1.206 45 G CA -0.392 44.861 45.100 0.255 0.000 0.861 45 G HN 0.711 nan 8.290 nan 0.000 0.561 46 S N -0.049 115.392 115.700 -0.432 0.000 2.536 46 S HA 0.590 5.058 4.470 -0.004 0.000 0.271 46 S C -2.108 171.877 174.600 -1.024 0.000 1.134 46 S CA -1.134 56.498 58.200 -0.947 0.000 0.897 46 S CB 2.465 65.363 63.200 -0.503 0.000 1.094 46 S HN 0.292 nan 8.310 nan 0.000 0.473 47 P HA 0.128 nan 4.420 nan 0.000 0.234 47 P C 0.363 177.191 177.300 -0.787 0.000 1.167 47 P CA 0.643 63.105 63.100 -1.064 0.000 0.763 47 P CB -0.198 30.771 31.700 -1.218 0.000 0.835 48 F N -1.042 118.736 119.950 -0.286 0.000 2.682 48 F HA 0.319 4.844 4.527 -0.003 0.000 0.308 48 F C 1.409 177.111 175.800 -0.163 0.000 1.093 48 F CA -1.070 56.809 58.000 -0.203 0.000 1.244 48 F CB -0.510 38.369 39.000 -0.201 0.000 1.052 48 F HN -0.268 nan 8.300 nan 0.000 0.573 49 R N 1.292 121.751 120.500 -0.068 0.000 2.585 49 R HA 0.130 4.468 4.340 -0.004 0.000 0.275 49 R C -0.470 175.798 176.300 -0.053 0.000 1.018 49 R CA 0.486 56.499 56.100 -0.144 0.000 1.072 49 R CB 0.296 30.375 30.300 -0.368 0.000 0.953 49 R HN -0.010 nan 8.270 nan 0.000 0.419 50 T N 5.999 120.512 114.554 -0.069 0.000 2.753 50 T HA 0.319 4.667 4.350 -0.004 0.000 0.297 50 T C -0.132 174.530 174.700 -0.063 0.000 0.981 50 T CA -0.541 61.541 62.100 -0.030 0.000 0.956 50 T CB 0.545 69.406 68.868 -0.011 0.000 0.936 50 T HN 0.331 nan 8.240 nan 0.000 0.463 51 I N 4.374 124.930 120.570 -0.023 0.000 2.342 51 I HA 0.257 4.425 4.170 -0.004 0.000 0.291 51 I C 0.458 176.542 176.117 -0.054 0.000 1.010 51 I CA -0.305 61.012 61.300 0.027 0.000 1.308 51 I CB 0.686 38.759 38.000 0.121 0.000 1.400 51 I HN 0.506 nan 8.210 nan 0.000 0.488 52 N N 6.668 125.201 118.700 -0.278 0.000 2.362 52 N HA 0.518 5.255 4.740 -0.004 0.000 0.298 52 N C -1.233 173.759 175.510 -0.863 0.000 1.048 52 N CA -0.502 52.103 53.050 -0.740 0.000 0.858 52 N CB 2.361 40.033 38.487 -1.359 0.000 1.218 52 N HN 0.560 nan 8.380 nan 0.000 0.488 53 Y N -0.898 118.969 120.300 -0.722 0.000 2.597 53 Y HA 0.504 5.052 4.550 -0.003 0.000 0.340 53 Y C -1.570 174.233 175.900 -0.162 0.000 1.097 53 Y CA -1.214 56.648 58.100 -0.397 0.000 1.037 53 Y CB 1.439 39.835 38.460 -0.107 0.000 1.305 53 Y HN 0.461 nan 8.280 nan 0.000 0.463 54 N N 1.385 120.183 118.700 0.162 0.000 2.519 54 N HA 0.670 5.408 4.740 -0.004 0.000 0.286 54 N C -1.732 173.930 175.510 0.253 0.000 1.079 54 N CA -0.554 52.597 53.050 0.168 0.000 0.878 54 N CB 1.567 40.239 38.487 0.309 0.000 1.375 54 N HN 1.030 nan 8.380 nan 0.000 0.514 55 A N 2.665 125.639 122.820 0.256 0.000 2.621 55 A HA 0.430 4.747 4.320 -0.004 0.000 0.329 55 A C 1.238 178.944 177.584 0.203 0.000 1.458 55 A CA -0.413 51.778 52.037 0.256 0.000 1.052 55 A CB 0.008 19.189 19.000 0.301 0.000 1.142 55 A HN 0.864 nan 8.150 nan 0.000 0.523 56 G N 1.111 110.010 108.800 0.166 0.000 2.448 56 G HA2 0.224 4.182 3.960 -0.004 0.000 0.218 56 G HA3 0.224 4.182 3.960 -0.004 0.000 0.218 56 G C 0.404 175.391 174.900 0.145 0.000 1.135 56 G CA 1.046 46.227 45.100 0.136 0.000 0.784 56 G HN 0.657 nan 8.290 nan 0.000 0.543 57 V N -0.314 119.709 119.914 0.183 0.000 2.577 57 V HA 0.497 4.615 4.120 -0.004 0.000 0.303 57 V C -1.339 174.977 176.094 0.370 0.000 1.042 57 V CA -1.045 61.379 62.300 0.208 0.000 0.872 57 V CB 2.179 34.088 31.823 0.145 0.000 0.998 57 V HN 0.327 nan 8.190 nan 0.000 0.423 58 W N 5.566 126.927 121.300 0.101 0.000 2.563 58 W HA 0.706 5.363 4.660 -0.004 0.000 0.301 58 W C -0.757 175.818 176.519 0.093 0.000 1.006 58 W CA -0.670 56.754 57.345 0.131 0.000 1.382 58 W CB 1.712 31.251 29.460 0.131 0.000 1.262 58 W HN 0.659 nan 8.180 nan 0.000 0.403 59 A N 7.745 130.273 122.820 -0.487 0.000 3.216 59 A HA 0.393 4.711 4.320 -0.004 0.000 0.321 59 A C -2.813 174.435 177.584 -0.561 0.000 1.042 59 A CA -1.034 50.745 52.037 -0.429 0.000 0.838 59 A CB 0.545 19.400 19.000 -0.242 0.000 1.136 59 A HN 0.253 nan 8.150 nan 0.000 0.483 60 P HA 0.297 nan 4.420 nan 0.000 0.284 60 P C -1.034 176.116 177.300 -0.251 0.000 1.253 60 P CA -0.394 62.450 63.100 -0.427 0.000 0.800 60 P CB 1.238 32.734 31.700 -0.340 0.000 0.961 61 N N 1.512 120.095 118.700 -0.195 0.000 2.696 61 N HA 0.470 5.208 4.740 -0.004 0.000 0.246 61 N C 0.483 175.987 175.510 -0.011 0.000 1.057 61 N CA 0.271 53.254 53.050 -0.112 0.000 0.867 61 N CB 1.102 39.494 38.487 -0.157 0.000 1.141 61 N HN 0.825 nan 8.380 nan 0.000 0.517 62 G N 1.677 110.507 108.800 0.049 0.000 2.384 62 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.204 62 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.204 62 G C -0.919 174.109 174.900 0.213 0.000 1.237 62 G CA -0.930 44.244 45.100 0.123 0.000 1.060 62 G HN 0.406 nan 8.290 nan 0.000 0.514 63 N N 1.370 120.222 118.700 0.253 0.000 2.513 63 N HA 0.544 5.281 4.740 -0.004 0.000 0.268 63 N C 0.358 176.030 175.510 0.271 0.000 1.180 63 N CA 1.226 54.464 53.050 0.313 0.000 0.948 63 N CB 1.228 39.932 38.487 0.361 0.000 1.083 63 N HN 1.497 nan 8.380 nan 0.000 0.455 64 G N 1.300 110.281 108.800 0.301 0.000 2.655 64 G HA2 0.435 4.393 3.960 -0.004 0.000 0.296 64 G HA3 0.435 4.393 3.960 -0.004 0.000 0.296 64 G C -2.203 173.136 174.900 0.733 0.000 1.485 64 G CA -0.478 44.820 45.100 0.330 0.000 0.869 64 G HN 0.272 nan 8.290 nan 0.000 0.540 65 Y N 0.025 120.626 120.300 0.501 0.000 2.442 65 Y HA 0.673 5.221 4.550 -0.004 0.000 0.344 65 Y C -0.483 175.562 175.900 0.242 0.000 0.976 65 Y CA -1.844 56.507 58.100 0.418 0.000 1.040 65 Y CB 2.343 40.945 38.460 0.238 0.000 1.228 65 Y HN 0.549 nan 8.280 nan 0.000 0.451 66 L N 3.188 124.472 121.223 0.102 0.000 2.295 66 L HA 0.758 5.095 4.340 -0.004 0.000 0.281 66 L C -0.416 176.409 176.870 -0.075 0.000 1.018 66 L CA 0.153 54.794 54.840 -0.331 0.000 0.841 66 L CB 0.956 42.322 42.059 -1.155 0.000 1.218 66 L HN 0.693 nan 8.230 nan 0.000 0.424 67 T N 4.408 118.970 114.554 0.013 0.000 2.932 67 T HA 0.456 4.804 4.350 -0.004 0.000 0.318 67 T C -1.544 173.221 174.700 0.108 0.000 1.265 67 T CA -0.559 61.605 62.100 0.108 0.000 1.036 67 T CB 0.976 69.988 68.868 0.241 0.000 1.209 67 T HN 0.555 nan 8.240 nan 0.000 0.484 68 L N 6.056 127.336 121.223 0.096 0.000 2.326 68 L HA 0.811 5.149 4.340 -0.004 0.000 0.278 68 L C -0.962 175.988 176.870 0.132 0.000 1.092 68 L CA 0.003 54.895 54.840 0.087 0.000 0.810 68 L CB 0.309 42.377 42.059 0.015 0.000 1.153 68 L HN 0.786 nan 8.230 nan 0.000 0.439 69 Y N 3.049 123.211 120.300 -0.229 0.000 2.677 69 Y HA 0.863 5.410 4.550 -0.004 0.000 0.334 69 Y C -0.544 174.872 175.900 -0.805 0.000 1.196 69 Y CA -0.318 57.391 58.100 -0.652 0.000 1.059 69 Y CB 1.017 39.008 38.460 -0.781 0.000 1.315 69 Y HN 0.893 nan 8.280 nan 0.000 0.455 70 G N -0.009 107.676 108.800 -1.859 0.000 2.340 70 G HA2 0.411 4.369 3.960 -0.004 0.000 0.299 70 G HA3 0.411 4.369 3.960 -0.004 0.000 0.299 70 G C -2.700 171.094 174.900 -1.842 0.000 1.291 70 G CA -1.028 43.046 45.100 -1.710 0.000 0.841 70 G HN 0.747 nan 8.290 nan 0.000 0.500 71 W N -0.249 120.412 121.300 -1.065 0.000 2.950 71 W HA 0.684 5.342 4.660 -0.005 0.000 0.340 71 W C 0.207 176.373 176.519 -0.588 0.000 1.139 71 W CA -0.308 56.566 57.345 -0.785 0.000 1.188 71 W CB 2.320 31.271 29.460 -0.848 0.000 1.426 71 W HN 0.750 nan 8.180 nan 0.000 0.531 72 T N -1.077 113.278 114.554 -0.332 0.000 2.924 72 T HA 0.796 5.144 4.350 -0.004 0.000 0.291 72 T C -0.375 174.151 174.700 -0.290 0.000 1.045 72 T CA -1.154 60.653 62.100 -0.488 0.000 1.015 72 T CB 1.859 70.292 68.868 -0.725 0.000 1.103 72 T HN 0.442 nan 8.240 nan 0.000 0.496 73 R N 0.402 120.743 120.500 -0.264 0.000 2.782 73 R HA 0.693 5.031 4.340 -0.004 0.000 0.258 73 R C -0.195 176.012 176.300 -0.155 0.000 1.055 73 R CA -1.028 54.957 56.100 -0.192 0.000 1.065 73 R CB 1.035 31.235 30.300 -0.167 0.000 1.172 73 R HN 0.831 nan 8.270 nan 0.000 0.510 74 S N 0.369 116.004 115.700 -0.108 0.000 3.697 74 S HA -0.078 4.390 4.470 -0.004 0.000 0.388 74 S C -2.375 172.187 174.600 -0.062 0.000 0.941 74 S CA 0.123 58.282 58.200 -0.068 0.000 1.247 74 S CB -1.505 61.666 63.200 -0.047 0.000 0.904 74 S HN 0.494 nan 8.310 nan 0.000 0.518 75 P HA 0.553 nan 4.420 nan 0.000 0.284 75 P C -0.260 176.969 177.300 -0.119 0.000 1.287 75 P CA -1.053 62.002 63.100 -0.074 0.000 0.824 75 P CB 0.549 32.224 31.700 -0.041 0.000 1.180 76 L N 1.478 122.644 121.223 -0.095 0.000 2.485 76 L HA 0.239 4.577 4.340 -0.004 0.000 0.279 76 L C -0.869 175.947 176.870 -0.090 0.000 1.124 76 L CA 0.696 55.473 54.840 -0.106 0.000 0.888 76 L CB -1.382 40.623 42.059 -0.090 0.000 1.217 76 L HN 0.108 nan 8.230 nan 0.000 0.464 77 I N 4.574 125.033 120.570 -0.184 0.000 2.545 77 I HA 0.381 4.549 4.170 -0.004 0.000 0.292 77 I C -0.160 175.674 176.117 -0.471 0.000 1.040 77 I CA -0.515 60.581 61.300 -0.340 0.000 1.068 77 I CB 1.869 39.520 38.000 -0.581 0.000 1.251 77 I HN 0.583 nan 8.210 nan 0.000 0.424 78 E N 5.685 125.474 120.200 -0.685 0.000 2.191 78 E HA 0.501 4.849 4.350 -0.004 0.000 0.278 78 E C -1.733 174.349 176.600 -0.863 0.000 0.972 78 E CA -0.456 55.195 56.400 -1.249 0.000 0.804 78 E CB 1.689 30.417 29.700 -1.620 0.000 1.110 78 E HN 0.473 nan 8.360 nan 0.000 0.394 79 Y N 1.627 121.369 120.300 -0.930 0.000 2.576 79 Y HA 0.640 5.188 4.550 -0.004 0.000 0.346 79 Y C -1.854 173.625 175.900 -0.701 0.000 1.018 79 Y CA -1.184 56.524 58.100 -0.653 0.000 1.050 79 Y CB 1.064 39.353 38.460 -0.284 0.000 1.280 79 Y HN 0.371 nan 8.280 nan 0.000 0.474 80 Y N 0.813 121.054 120.300 -0.099 0.000 2.433 80 Y HA 0.598 5.145 4.550 -0.004 0.000 0.337 80 Y C -1.274 174.768 175.900 0.236 0.000 1.026 80 Y CA -1.307 56.734 58.100 -0.097 0.000 1.037 80 Y CB 2.663 40.759 38.460 -0.607 0.000 1.245 80 Y HN 0.595 nan 8.280 nan 0.000 0.443 81 V N 4.732 124.857 119.914 0.351 0.000 2.304 81 V HA 0.367 4.485 4.120 -0.004 0.000 0.278 81 V C -0.722 175.527 176.094 0.258 0.000 1.018 81 V CA -0.793 61.628 62.300 0.201 0.000 0.814 81 V CB 1.130 32.892 31.823 -0.102 0.000 1.021 81 V HN 0.531 nan 8.190 nan 0.000 0.440 82 V N 3.878 124.018 119.914 0.375 0.000 2.350 82 V HA 0.368 4.486 4.120 -0.004 0.000 0.276 82 V C 0.539 176.903 176.094 0.450 0.000 1.028 82 V CA -0.123 62.384 62.300 0.345 0.000 0.860 82 V CB 1.532 33.520 31.823 0.275 0.000 0.990 82 V HN 0.769 nan 8.190 nan 0.000 0.453 83 D N 1.726 122.325 120.400 0.332 0.000 2.380 83 D HA 0.188 4.826 4.640 -0.004 0.000 0.212 83 D C 0.793 177.190 176.300 0.162 0.000 1.021 83 D CA 0.841 55.030 54.000 0.315 0.000 0.884 83 D CB 0.989 41.939 40.800 0.250 0.000 1.001 83 D HN 0.555 nan 8.370 nan 0.000 0.506 84 S N -1.629 114.138 115.700 0.111 0.000 2.615 84 S HA 0.651 5.119 4.470 -0.004 0.000 0.269 84 S C -1.965 172.840 174.600 0.343 0.000 1.161 84 S CA -0.887 57.266 58.200 -0.079 0.000 0.817 84 S CB 0.621 63.599 63.200 -0.370 0.000 1.131 84 S HN 0.173 nan 8.310 nan 0.000 0.467 85 W N -0.039 121.494 121.300 0.388 0.000 2.940 85 W HA 0.821 5.479 4.660 -0.003 0.000 0.394 85 W C 0.145 177.031 176.519 0.612 0.000 1.155 85 W CA -0.386 57.309 57.345 0.584 0.000 1.165 85 W CB -0.075 29.602 29.460 0.362 0.000 1.492 85 W HN 0.826 nan 8.180 nan 0.000 0.593 86 G N 0.005 109.268 108.800 0.772 0.000 3.411 86 G HA2 0.309 4.266 3.960 -0.004 0.000 0.186 86 G HA3 0.309 4.266 3.960 -0.004 0.000 0.186 86 G C 0.941 176.055 174.900 0.357 0.000 1.766 86 G CA 0.618 45.969 45.100 0.417 0.000 0.971 86 G HN 0.849 nan 8.290 nan 0.000 0.590 87 T N -2.315 112.369 114.554 0.217 0.000 2.867 87 T HA 0.047 4.394 4.350 -0.004 0.000 0.268 87 T C 0.424 174.948 174.700 -0.293 0.000 1.057 87 T CA 0.855 62.907 62.100 -0.081 0.000 1.136 87 T CB -0.324 68.443 68.868 -0.168 0.000 0.874 87 T HN 0.203 nan 8.240 nan 0.000 0.466 88 Y N 1.049 121.566 120.300 0.362 0.000 2.409 88 Y HA 0.535 5.083 4.550 -0.003 0.000 0.343 88 Y C 0.270 176.142 175.900 -0.046 0.000 0.973 88 Y CA -1.646 56.567 58.100 0.189 0.000 1.064 88 Y CB 1.624 40.158 38.460 0.123 0.000 1.207 88 Y HN -0.024 nan 8.280 nan 0.000 0.452 89 R N 5.671 125.985 120.500 -0.310 0.000 2.202 89 R HA 0.376 4.714 4.340 -0.004 0.000 0.334 89 R C -2.716 173.177 176.300 -0.678 0.000 1.036 89 R CA -1.659 53.801 56.100 -1.066 0.000 0.878 89 R CB 0.500 30.048 30.300 -1.253 0.000 1.067 89 R HN 0.364 nan 8.270 nan 0.000 0.457 90 P HA 0.057 nan 4.420 nan 0.000 0.271 90 P C -0.798 175.973 177.300 -0.882 0.000 1.216 90 P CA -0.013 62.644 63.100 -0.739 0.000 0.776 90 P CB 1.430 32.541 31.700 -0.982 0.000 0.881 91 T N -0.628 113.352 114.554 -0.956 0.000 2.716 91 T HA 0.854 5.202 4.350 -0.004 0.000 0.286 91 T C 0.011 173.985 174.700 -1.210 0.000 1.052 91 T CA -0.362 60.911 62.100 -1.377 0.000 1.024 91 T CB 1.830 70.082 68.868 -1.026 0.000 1.349 91 T HN 0.580 nan 8.240 nan 0.000 0.525 92 G N -0.262 107.842 108.800 -1.159 0.000 2.529 92 G HA2 0.490 4.448 3.960 -0.004 0.000 0.238 92 G HA3 0.490 4.448 3.960 -0.004 0.000 0.238 92 G C -1.038 173.796 174.900 -0.110 0.000 1.207 92 G CA -0.484 44.324 45.100 -0.486 0.000 0.928 92 G HN 0.867 nan 8.290 nan 0.000 0.495 93 T N 1.307 115.886 114.554 0.041 0.000 2.769 93 T HA 0.295 4.643 4.350 -0.004 0.000 0.293 93 T C -0.375 174.497 174.700 0.287 0.000 0.931 93 T CA 0.301 62.486 62.100 0.142 0.000 1.139 93 T CB 0.252 69.166 68.868 0.077 0.000 0.881 93 T HN 0.411 nan 8.240 nan 0.000 0.532 94 Y N 3.576 123.994 120.300 0.198 0.000 2.425 94 Y HA 0.203 4.750 4.550 -0.004 0.000 0.331 94 Y C 1.074 176.979 175.900 0.008 0.000 1.157 94 Y CA 0.042 58.204 58.100 0.102 0.000 1.372 94 Y CB 0.617 39.129 38.460 0.087 0.000 1.253 94 Y HN 0.413 nan 8.280 nan 0.000 0.536 95 K N 3.921 123.835 120.400 -0.810 0.000 2.491 95 K HA 0.410 4.727 4.320 -0.004 0.000 0.211 95 K C 0.078 176.272 176.600 -0.676 0.000 1.210 95 K CA 0.595 56.555 56.287 -0.545 0.000 1.003 95 K CB 1.017 33.302 32.500 -0.359 0.000 1.009 95 K HN 0.926 nan 8.250 nan 0.000 0.577 96 G N 0.760 108.744 108.800 -1.360 0.000 2.359 96 G HA2 0.082 4.040 3.960 -0.004 0.000 0.314 96 G HA3 0.082 4.040 3.960 -0.004 0.000 0.314 96 G C -1.336 173.264 174.900 -0.501 0.000 1.364 96 G CA -0.283 44.408 45.100 -0.682 0.000 0.978 96 G HN 0.024 nan 8.290 nan 0.000 0.615 97 T N -2.632 111.854 114.554 -0.113 0.000 2.903 97 T HA 0.823 5.171 4.350 -0.004 0.000 0.299 97 T C -1.424 173.292 174.700 0.027 0.000 1.093 97 T CA -0.058 62.049 62.100 0.011 0.000 1.002 97 T CB 1.960 70.912 68.868 0.140 0.000 1.127 97 T HN 2.152 nan 8.240 nan 0.000 0.488 98 V N 2.819 122.769 119.914 0.060 0.000 2.733 98 V HA 0.630 4.748 4.120 -0.004 0.000 0.306 98 V C -1.164 174.984 176.094 0.090 0.000 1.084 98 V CA -0.835 61.474 62.300 0.016 0.000 0.905 98 V CB 2.018 33.769 31.823 -0.120 0.000 1.010 98 V HN 1.052 nan 8.190 nan 0.000 0.424 99 K N 3.611 124.038 120.400 0.046 0.000 2.201 99 K HA 0.702 5.020 4.320 -0.004 0.000 0.278 99 K C -0.658 175.964 176.600 0.038 0.000 1.027 99 K CA -0.073 56.259 56.287 0.075 0.000 0.909 99 K CB 1.600 34.125 32.500 0.043 0.000 1.062 99 K HN 0.645 nan 8.250 nan 0.000 0.465 100 S N 2.455 118.238 115.700 0.140 0.000 2.543 100 S HA 0.129 4.597 4.470 -0.004 0.000 0.273 100 S C -1.403 173.329 174.600 0.219 0.000 1.152 100 S CA -0.699 57.551 58.200 0.083 0.000 0.910 100 S CB 0.725 63.841 63.200 -0.141 0.000 1.105 100 S HN 0.799 nan 8.310 nan 0.000 0.465 101 D N 2.913 123.390 120.400 0.128 0.000 2.708 101 D HA -0.174 4.464 4.640 -0.004 0.000 0.236 101 D C 0.943 177.319 176.300 0.126 0.000 1.146 101 D CA 1.722 55.801 54.000 0.132 0.000 0.662 101 D CB -1.547 39.359 40.800 0.178 0.000 1.059 101 D HN 1.572 nan 8.370 nan 0.000 0.428 102 G N -1.373 107.482 108.800 0.091 0.000 2.184 102 G HA2 -0.170 3.788 3.960 -0.004 0.000 0.264 102 G HA3 -0.170 3.788 3.960 -0.004 0.000 0.264 102 G C 0.551 175.484 174.900 0.054 0.000 0.975 102 G CA 0.647 45.784 45.100 0.062 0.000 0.642 102 G HN 0.990 nan 8.290 nan 0.000 0.536 103 G N -1.376 107.473 108.800 0.081 0.000 2.537 103 G HA2 0.684 4.642 3.960 -0.004 0.000 0.308 103 G HA3 0.684 4.642 3.960 -0.004 0.000 0.308 103 G C -0.628 174.270 174.900 -0.003 0.000 1.237 103 G CA 0.284 45.370 45.100 -0.023 0.000 0.968 103 G HN 0.557 nan 8.290 nan 0.000 0.481 104 T N 0.853 115.357 114.554 -0.084 0.000 2.771 104 T HA 0.506 4.854 4.350 -0.004 0.000 0.281 104 T C -1.243 173.391 174.700 -0.110 0.000 0.982 104 T CA 0.073 62.173 62.100 0.000 0.000 0.978 104 T CB 0.685 69.569 68.868 0.027 0.000 0.930 104 T HN 0.314 nan 8.240 nan 0.000 0.447 105 Y N 1.147 121.533 120.300 0.143 0.000 2.409 105 Y HA 0.440 4.988 4.550 -0.004 0.000 0.339 105 Y C 0.387 176.351 175.900 0.107 0.000 1.033 105 Y CA -1.241 56.971 58.100 0.186 0.000 1.094 105 Y CB 1.178 39.822 38.460 0.307 0.000 1.210 105 Y HN 0.509 nan 8.280 nan 0.000 0.456 106 D N 2.608 123.125 120.400 0.195 0.000 2.175 106 D HA 0.423 5.060 4.640 -0.004 0.000 0.248 106 D C -0.456 175.693 176.300 -0.252 0.000 1.047 106 D CA -0.128 53.835 54.000 -0.061 0.000 0.883 106 D CB 1.746 42.442 40.800 -0.174 0.000 1.180 106 D HN 0.371 nan 8.370 nan 0.000 0.438 107 I N 1.852 122.143 120.570 -0.465 0.000 2.377 107 I HA 0.301 4.468 4.170 -0.004 0.000 0.293 107 I C -0.825 174.978 176.117 -0.523 0.000 0.987 107 I CA -0.701 60.431 61.300 -0.281 0.000 1.185 107 I CB 0.764 38.611 38.000 -0.255 0.000 1.341 107 I HN 0.177 nan 8.210 nan 0.000 0.455 108 Y N 2.521 122.820 120.300 -0.002 0.000 2.524 108 Y HA 0.537 5.085 4.550 -0.004 0.000 0.347 108 Y C 0.316 176.238 175.900 0.037 0.000 1.005 108 Y CA -0.958 57.117 58.100 -0.042 0.000 1.025 108 Y CB 2.282 40.657 38.460 -0.140 0.000 1.275 108 Y HN 0.529 nan 8.280 nan 0.000 0.460 109 T N -1.771 112.888 114.554 0.176 0.000 2.932 109 T HA 0.867 5.214 4.350 -0.004 0.000 0.289 109 T C -0.529 174.270 174.700 0.166 0.000 1.039 109 T CA -0.634 61.585 62.100 0.199 0.000 1.024 109 T CB 2.100 71.014 68.868 0.077 0.000 1.090 109 T HN 0.580 nan 8.240 nan 0.000 0.496 110 T N 0.685 115.359 114.554 0.201 0.000 2.843 110 T HA 0.694 5.042 4.350 -0.004 0.000 0.302 110 T C -1.119 173.591 174.700 0.016 0.000 1.232 110 T CA -0.515 61.649 62.100 0.106 0.000 1.009 110 T CB 2.118 71.126 68.868 0.233 0.000 1.254 110 T HN 0.884 nan 8.240 nan 0.000 0.504 111 T N 2.609 117.107 114.554 -0.092 0.000 2.900 111 T HA 0.639 4.987 4.350 -0.004 0.000 0.295 111 T C -1.032 173.379 174.700 -0.481 0.000 1.044 111 T CA -0.936 60.982 62.100 -0.304 0.000 0.995 111 T CB 1.164 69.857 68.868 -0.292 0.000 1.072 111 T HN 0.265 nan 8.240 nan 0.000 0.473 112 R N 1.842 121.855 120.500 -0.811 0.000 2.534 112 R HA 0.462 4.800 4.340 -0.004 0.000 0.301 112 R C -1.560 174.240 176.300 -0.834 0.000 0.961 112 R CA -0.659 54.966 56.100 -0.792 0.000 0.871 112 R CB 1.520 31.157 30.300 -1.105 0.000 1.170 112 R HN 0.641 nan 8.270 nan 0.000 0.446 113 Y N 1.081 121.261 120.300 -0.200 0.000 2.364 113 Y HA 0.221 4.771 4.550 -0.000 0.000 0.340 113 Y C 0.629 176.499 175.900 -0.050 0.000 0.975 113 Y CA -0.985 57.054 58.100 -0.102 0.000 1.089 113 Y CB 1.294 39.713 38.460 -0.068 0.000 1.192 113 Y HN 0.559 nan 8.280 nan 0.000 0.454 114 N N 0.704 119.485 118.700 0.135 0.000 2.702 114 N HA -0.215 4.523 4.740 -0.004 0.000 0.255 114 N C -0.655 174.907 175.510 0.087 0.000 0.983 114 N CA 0.958 54.067 53.050 0.098 0.000 0.768 114 N CB -0.646 37.890 38.487 0.081 0.000 0.918 114 N HN 0.711 nan 8.380 nan 0.000 0.540 115 A N -0.262 122.619 122.820 0.102 0.000 2.311 115 A HA 0.771 5.088 4.320 -0.004 0.000 0.334 115 A C -2.317 175.396 177.584 0.214 0.000 1.139 115 A CA -1.563 50.552 52.037 0.130 0.000 0.830 115 A CB 1.166 20.206 19.000 0.067 0.000 1.234 115 A HN -0.071 nan 8.150 nan 0.000 0.483 116 P HA 0.274 nan 4.420 nan 0.000 0.269 116 P C -0.159 177.208 177.300 0.112 0.000 1.209 116 P CA 0.323 63.478 63.100 0.091 0.000 0.776 116 P CB 0.972 32.686 31.700 0.023 0.000 0.876 117 S N 0.958 116.559 115.700 -0.165 0.000 2.703 117 S HA 0.289 4.756 4.470 -0.004 0.000 0.273 117 S C 0.943 175.090 174.600 -0.756 0.000 1.178 117 S CA -0.752 57.082 58.200 -0.610 0.000 0.838 117 S CB 0.003 62.737 63.200 -0.776 0.000 1.178 117 S HN 0.400 nan 8.310 nan 0.000 0.494 118 I N -1.964 117.821 120.570 -1.308 0.000 3.010 118 I HA 0.133 4.300 4.170 -0.004 0.000 0.271 118 I C 0.416 176.209 176.117 -0.540 0.000 1.293 118 I CA 1.321 62.086 61.300 -0.891 0.000 1.452 118 I CB -0.502 36.828 38.000 -1.116 0.000 1.082 118 I HN 0.391 nan 8.210 nan 0.000 0.484 119 D N 1.440 121.552 120.400 -0.480 0.000 2.369 119 D HA 0.390 5.027 4.640 -0.004 0.000 0.211 119 D C 0.830 177.015 176.300 -0.191 0.000 1.077 119 D CA 0.899 54.726 54.000 -0.288 0.000 0.842 119 D CB 1.056 41.709 40.800 -0.246 0.000 0.947 119 D HN 0.624 nan 8.370 nan 0.000 0.509 120 G N 0.364 109.048 108.800 -0.193 0.000 2.353 120 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.424 120 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.424 120 G C -0.233 174.618 174.900 -0.082 0.000 1.320 120 G CA -0.318 44.715 45.100 -0.112 0.000 0.995 120 G HN -0.038 nan 8.290 nan 0.000 0.580 121 D N -0.934 119.443 120.400 -0.039 0.000 2.305 121 D HA 0.142 4.779 4.640 -0.004 0.000 0.206 121 D C 0.920 177.233 176.300 0.020 0.000 0.974 121 D CA 0.751 54.745 54.000 -0.010 0.000 0.871 121 D CB 0.233 41.031 40.800 -0.003 0.000 0.947 121 D HN 0.218 nan 8.370 nan 0.000 0.516 122 R N 0.246 120.760 120.500 0.022 0.000 2.576 122 R HA 0.461 4.799 4.340 -0.004 0.000 0.283 122 R C -1.133 175.202 176.300 0.058 0.000 1.493 122 R CA -0.340 55.788 56.100 0.046 0.000 1.170 122 R CB 0.690 31.011 30.300 0.034 0.000 1.189 122 R HN -0.075 nan 8.270 nan 0.000 0.542 123 T N 0.061 114.679 114.554 0.106 0.000 2.868 123 T HA 0.570 4.918 4.350 -0.004 0.000 0.306 123 T C -0.953 173.869 174.700 0.204 0.000 1.224 123 T CA -0.240 61.944 62.100 0.140 0.000 1.012 123 T CB 1.867 70.804 68.868 0.115 0.000 1.221 123 T HN 0.275 nan 8.240 nan 0.000 0.499 124 T N 3.270 117.940 114.554 0.194 0.000 2.824 124 T HA 0.796 5.144 4.350 -0.004 0.000 0.282 124 T C -1.202 173.604 174.700 0.176 0.000 0.993 124 T CA -0.495 61.648 62.100 0.072 0.000 0.967 124 T CB 0.214 69.105 68.868 0.039 0.000 0.960 124 T HN 0.511 nan 8.240 nan 0.000 0.441 125 F N -1.024 118.836 119.950 -0.151 0.000 2.741 125 F HA 0.728 5.253 4.527 -0.004 0.000 0.311 125 F C -0.697 174.998 175.800 -0.175 0.000 1.149 125 F CA -1.226 56.697 58.000 -0.127 0.000 0.930 125 F CB 0.847 39.819 39.000 -0.048 0.000 1.312 125 F HN 0.282 nan 8.300 nan 0.000 0.450 126 T N 1.179 115.738 114.554 0.008 0.000 2.867 126 T HA 0.459 4.807 4.350 -0.004 0.000 0.282 126 T C -0.835 173.842 174.700 -0.038 0.000 1.000 126 T CA -0.607 61.463 62.100 -0.050 0.000 1.042 126 T CB 1.492 70.385 68.868 0.042 0.000 0.973 126 T HN 0.579 nan 8.240 nan 0.000 0.465 127 Q N 1.357 121.154 119.800 -0.005 0.000 2.274 127 Q HA 0.467 4.805 4.340 -0.004 0.000 0.260 127 Q C -1.296 174.763 176.000 0.098 0.000 0.974 127 Q CA -0.917 54.846 55.803 -0.067 0.000 0.876 127 Q CB 1.486 30.236 28.738 0.020 0.000 1.297 127 Q HN 0.525 nan 8.270 nan 0.000 0.446 128 Y N 0.546 120.633 120.300 -0.354 0.000 2.377 128 Y HA 0.435 4.982 4.550 -0.004 0.000 0.339 128 Y C -0.879 174.737 175.900 -0.474 0.000 1.011 128 Y CA -1.768 56.016 58.100 -0.525 0.000 1.093 128 Y CB 0.946 38.742 38.460 -1.108 0.000 1.201 128 Y HN 0.578 nan 8.280 nan 0.000 0.455 129 W N 0.494 121.718 121.300 -0.127 0.000 2.839 129 W HA 0.620 5.277 4.660 -0.005 0.000 0.334 129 W C -0.635 176.051 176.519 0.279 0.000 1.064 129 W CA -0.580 56.850 57.345 0.141 0.000 1.236 129 W CB 2.026 31.582 29.460 0.159 0.000 1.405 129 W HN 0.217 nan 8.180 nan 0.000 0.478 130 S N 2.076 118.215 115.700 0.731 0.000 2.474 130 S HA 0.639 5.106 4.470 -0.004 0.000 0.321 130 S C -0.806 174.153 174.600 0.599 0.000 1.080 130 S CA -0.661 57.914 58.200 0.626 0.000 1.106 130 S CB 0.824 64.300 63.200 0.459 0.000 0.984 130 S HN 0.208 nan 8.310 nan 0.000 0.464 131 V N 4.348 124.615 119.914 0.588 0.000 2.409 131 V HA 0.440 4.557 4.120 -0.004 0.000 0.291 131 V C 0.502 176.866 176.094 0.450 0.000 1.020 131 V CA -0.963 61.630 62.300 0.488 0.000 0.848 131 V CB 1.365 33.360 31.823 0.286 0.000 0.990 131 V HN 0.752 nan 8.190 nan 0.000 0.430 132 R N 2.308 123.054 120.500 0.409 0.000 2.734 132 R HA 0.096 4.434 4.340 -0.004 0.000 0.266 132 R C 1.237 177.654 176.300 0.194 0.000 1.044 132 R CA 0.183 56.265 56.100 -0.031 0.000 1.128 132 R CB 0.528 30.748 30.300 -0.133 0.000 1.010 132 R HN 0.758 nan 8.270 nan 0.000 0.461 133 Q N 0.188 120.040 119.800 0.087 0.000 2.172 133 Q HA -0.044 4.294 4.340 -0.004 0.000 0.200 133 Q C 0.202 176.373 176.000 0.285 0.000 0.964 133 Q CA 1.199 57.099 55.803 0.162 0.000 0.855 133 Q CB 0.285 29.077 28.738 0.090 0.000 0.918 133 Q HN 0.654 nan 8.270 nan 0.000 0.444 134 S N -0.794 115.061 115.700 0.257 0.000 2.618 134 S HA 0.434 4.902 4.470 -0.004 0.000 0.277 134 S C -1.095 173.505 174.600 -0.000 0.000 1.138 134 S CA -1.180 57.155 58.200 0.225 0.000 0.844 134 S CB 1.910 65.166 63.200 0.094 0.000 1.127 134 S HN -0.041 nan 8.310 nan 0.000 0.474 135 K N 1.009 121.216 120.400 -0.321 0.000 2.451 135 K HA 0.144 4.462 4.320 -0.004 0.000 0.280 135 K C 0.274 176.752 176.600 -0.203 0.000 1.020 135 K CA -0.127 55.832 56.287 -0.546 0.000 1.008 135 K CB 0.407 32.541 32.500 -0.609 0.000 0.917 135 K HN 0.469 nan 8.250 nan 0.000 0.478 136 R N 4.091 124.511 120.500 -0.134 0.000 2.489 136 R HA 0.069 4.406 4.340 -0.004 0.000 0.287 136 R C -2.086 174.199 176.300 -0.026 0.000 1.053 136 R CA -1.391 54.688 56.100 -0.036 0.000 1.036 136 R CB 0.320 30.646 30.300 0.044 0.000 0.966 136 R HN 0.355 nan 8.270 nan 0.000 0.432 137 P HA -0.026 nan 4.420 nan 0.000 0.266 137 P C -0.768 176.555 177.300 0.038 0.000 1.193 137 P CA 0.153 63.264 63.100 0.020 0.000 0.770 137 P CB 0.749 32.459 31.700 0.017 0.000 0.836 138 T N -2.408 112.189 114.554 0.071 0.000 2.930 138 T HA 0.664 5.012 4.350 -0.004 0.000 0.290 138 T C 0.781 175.536 174.700 0.092 0.000 1.052 138 T CA -0.057 62.102 62.100 0.100 0.000 1.017 138 T CB 1.803 70.780 68.868 0.181 0.000 1.137 138 T HN 0.665 nan 8.240 nan 0.000 0.511 139 G N 0.338 109.196 108.800 0.096 0.000 2.278 139 G HA2 -0.121 3.837 3.960 -0.004 0.000 0.210 139 G HA3 -0.121 3.837 3.960 -0.004 0.000 0.210 139 G C 0.178 175.118 174.900 0.067 0.000 1.000 139 G CA 0.142 45.293 45.100 0.086 0.000 0.635 139 G HN 1.026 nan 8.290 nan 0.000 0.495 140 S N 0.449 116.174 115.700 0.041 0.000 2.689 140 S HA 0.666 5.134 4.470 -0.004 0.000 0.306 140 S C -0.213 174.387 174.600 0.000 0.000 1.104 140 S CA -0.714 57.507 58.200 0.036 0.000 0.973 140 S CB 1.165 64.379 63.200 0.024 0.000 1.121 140 S HN 0.365 nan 8.310 nan 0.000 0.523 141 N N 1.713 120.444 118.700 0.052 0.000 2.492 141 N HA 0.459 5.197 4.740 -0.004 0.000 0.262 141 N C -0.563 174.877 175.510 -0.117 0.000 1.202 141 N CA 0.144 53.222 53.050 0.046 0.000 0.926 141 N CB 0.618 39.242 38.487 0.228 0.000 1.078 141 N HN 0.682 nan 8.380 nan 0.000 0.454 142 A N 1.348 123.952 122.820 -0.361 0.000 2.449 142 A HA 0.683 5.001 4.320 -0.004 0.000 0.302 142 A C -0.504 176.857 177.584 -0.372 0.000 1.048 142 A CA -0.663 51.126 52.037 -0.413 0.000 0.708 142 A CB 1.204 19.774 19.000 -0.717 0.000 1.274 142 A HN 0.457 nan 8.150 nan 0.000 0.410 143 T N 2.078 116.552 114.554 -0.135 0.000 2.823 143 T HA 0.586 4.934 4.350 -0.004 0.000 0.279 143 T C -0.431 174.321 174.700 0.087 0.000 0.998 143 T CA -0.028 62.048 62.100 -0.039 0.000 0.994 143 T CB 0.730 69.594 68.868 -0.008 0.000 0.960 143 T HN 0.432 nan 8.240 nan 0.000 0.448 144 I N 2.944 123.590 120.570 0.125 0.000 2.359 144 I HA 0.215 4.383 4.170 -0.004 0.000 0.284 144 I C 0.247 176.446 176.117 0.137 0.000 1.018 144 I CA -0.601 60.803 61.300 0.173 0.000 1.173 144 I CB 1.339 39.447 38.000 0.181 0.000 1.326 144 I HN 0.567 nan 8.210 nan 0.000 0.462 145 T N 6.556 121.185 114.554 0.123 0.000 3.414 145 T HA 0.056 4.403 4.350 -0.004 0.000 0.304 145 T C 1.000 175.762 174.700 0.104 0.000 1.241 145 T CA -0.252 61.892 62.100 0.073 0.000 1.076 145 T CB -0.296 68.578 68.868 0.011 0.000 1.134 145 T HN 0.396 nan 8.240 nan 0.000 0.759 146 F N 3.154 123.073 119.950 -0.052 0.000 2.287 146 F HA -0.193 4.331 4.527 -0.004 0.000 0.301 146 F C 2.342 178.022 175.800 -0.200 0.000 1.069 146 F CA 1.537 59.473 58.000 -0.107 0.000 1.372 146 F CB -0.693 38.212 39.000 -0.159 0.000 1.056 146 F HN 0.533 nan 8.300 nan 0.000 0.523 147 T N -2.712 111.699 114.554 -0.238 0.000 2.821 147 T HA -0.200 4.148 4.350 -0.004 0.000 0.267 147 T C 1.812 176.292 174.700 -0.366 0.000 1.046 147 T CA 1.576 63.486 62.100 -0.317 0.000 1.139 147 T CB -0.957 67.849 68.868 -0.104 0.000 0.871 147 T HN 0.410 nan 8.240 nan 0.000 0.454 148 N N 0.718 119.224 118.700 -0.324 0.000 2.149 148 N HA -0.169 4.568 4.740 -0.004 0.000 0.188 148 N C 2.015 177.153 175.510 -0.620 0.000 1.019 148 N CA 1.323 54.132 53.050 -0.401 0.000 0.857 148 N CB -0.200 38.057 38.487 -0.382 0.000 0.997 148 N HN 0.494 nan 8.380 nan 0.000 0.426 149 H N 0.115 118.786 119.070 -0.665 0.000 2.343 149 H HA 0.010 4.563 4.556 -0.004 0.000 0.303 149 H C 2.375 176.804 175.328 -1.499 0.000 1.068 149 H CA 0.903 56.280 56.048 -1.118 0.000 1.359 149 H CB -0.344 28.710 29.762 -1.180 0.000 1.402 149 H HN 0.032 nan 8.280 nan 0.000 0.515 150 V N 2.296 121.492 119.914 -1.197 0.000 2.250 150 V HA -0.315 3.803 4.120 -0.004 0.000 0.250 150 V C 2.164 178.033 176.094 -0.375 0.000 1.060 150 V CA 2.077 63.921 62.300 -0.761 0.000 1.030 150 V CB -0.476 30.932 31.823 -0.692 0.000 0.643 150 V HN 0.450 nan 8.190 nan 0.000 0.445 151 N N 0.541 119.037 118.700 -0.339 0.000 2.120 151 N HA -0.122 4.616 4.740 -0.004 0.000 0.188 151 N C 1.863 177.295 175.510 -0.130 0.000 1.024 151 N CA 1.791 54.733 53.050 -0.180 0.000 0.852 151 N CB -0.665 37.728 38.487 -0.157 0.000 1.003 151 N HN 0.519 nan 8.380 nan 0.000 0.424 152 A N 0.634 123.325 122.820 -0.216 0.000 1.930 152 A HA -0.106 4.212 4.320 -0.004 0.000 0.217 152 A C 1.854 179.481 177.584 0.073 0.000 1.175 152 A CA 0.916 52.902 52.037 -0.085 0.000 0.627 152 A CB -0.768 18.114 19.000 -0.196 0.000 0.815 152 A HN 0.307 nan 8.150 nan 0.000 0.443 153 W N 0.123 121.356 121.300 -0.112 0.000 2.381 153 W HA -0.044 4.615 4.660 -0.002 0.000 0.301 153 W C 2.212 178.675 176.519 -0.093 0.000 1.205 153 W CA 1.112 58.361 57.345 -0.161 0.000 1.285 153 W CB -1.008 28.342 29.460 -0.183 0.000 1.133 153 W HN 0.344 nan 8.180 nan 0.000 0.521 154 K N 0.863 121.356 120.400 0.155 0.000 2.063 154 K HA -0.184 4.133 4.320 -0.004 0.000 0.208 154 K C 2.287 178.928 176.600 0.068 0.000 1.048 154 K CA 2.140 58.480 56.287 0.087 0.000 0.928 154 K CB -0.376 32.151 32.500 0.044 0.000 0.713 154 K HN 0.032 nan 8.250 nan 0.000 0.442 155 S N -0.535 115.214 115.700 0.081 0.000 2.500 155 S HA -0.142 4.326 4.470 -0.004 0.000 0.239 155 S C 0.731 175.301 174.600 -0.051 0.000 0.989 155 S CA 1.015 59.229 58.200 0.024 0.000 0.951 155 S CB -0.317 62.896 63.200 0.023 0.000 0.759 155 S HN 0.399 nan 8.310 nan 0.000 0.523 156 H N -0.029 119.018 119.070 -0.037 0.000 2.512 156 H HA 0.481 5.035 4.556 -0.004 0.000 0.276 156 H C 1.352 176.633 175.328 -0.079 0.000 1.126 156 H CA -0.209 55.801 56.048 -0.063 0.000 1.060 156 H CB 0.424 30.134 29.762 -0.087 0.000 1.646 156 H HN 0.420 nan 8.280 nan 0.000 0.571 157 G N 0.813 109.629 108.800 0.027 0.000 2.148 157 G HA2 -0.337 3.620 3.960 -0.004 0.000 0.254 157 G HA3 -0.337 3.620 3.960 -0.004 0.000 0.254 157 G C 0.269 175.150 174.900 -0.032 0.000 0.981 157 G CA 0.136 45.235 45.100 -0.001 0.000 0.670 157 G HN 0.339 nan 8.290 nan 0.000 0.528 158 M N 1.467 121.010 119.600 -0.096 0.000 2.495 158 M HA 0.318 4.796 4.480 -0.004 0.000 0.346 158 M C -0.041 176.275 176.300 0.026 0.000 1.251 158 M CA -0.262 54.852 55.300 -0.311 0.000 1.249 158 M CB 0.305 32.347 32.600 -0.930 0.000 1.229 158 M HN 0.234 nan 8.290 nan 0.000 0.450 159 N N 2.110 120.922 118.700 0.188 0.000 2.479 159 N HA 0.536 5.274 4.740 -0.004 0.000 0.285 159 N C -0.924 174.757 175.510 0.285 0.000 1.075 159 N CA -0.494 52.684 53.050 0.214 0.000 0.967 159 N CB 1.320 39.880 38.487 0.122 0.000 1.137 159 N HN 0.461 nan 8.380 nan 0.000 0.472 160 L N 0.789 122.145 121.223 0.221 0.000 2.439 160 L HA 0.426 4.764 4.340 -0.004 0.000 0.261 160 L C 1.461 178.307 176.870 -0.040 0.000 1.153 160 L CA -0.617 54.247 54.840 0.040 0.000 0.808 160 L CB 0.539 42.612 42.059 0.024 0.000 1.126 160 L HN 0.570 nan 8.230 nan 0.000 0.460 161 G N -0.341 108.349 108.800 -0.184 0.000 2.664 161 G HA2 0.157 4.114 3.960 -0.004 0.000 0.242 161 G HA3 0.157 4.114 3.960 -0.004 0.000 0.242 161 G C 0.861 175.697 174.900 -0.107 0.000 1.225 161 G CA 0.118 45.125 45.100 -0.155 0.000 0.849 161 G HN 0.779 nan 8.290 nan 0.000 0.581 162 S N -0.788 114.904 115.700 -0.015 0.000 2.522 162 S HA -0.034 4.434 4.470 -0.004 0.000 0.227 162 S C 0.809 175.507 174.600 0.163 0.000 0.986 162 S CA 0.398 58.661 58.200 0.106 0.000 0.929 162 S CB -0.345 62.901 63.200 0.075 0.000 0.769 162 S HN 0.829 nan 8.310 nan 0.000 0.529 163 N N -0.694 118.009 118.700 0.005 0.000 2.346 163 N HA 0.289 5.026 4.740 -0.004 0.000 0.289 163 N C -2.088 173.359 175.510 -0.106 0.000 1.027 163 N CA -0.717 52.380 53.050 0.079 0.000 0.864 163 N CB 1.157 39.677 38.487 0.054 0.000 1.370 163 N HN 0.197 nan 8.380 nan 0.000 0.481 164 W N 2.367 123.647 121.300 -0.033 0.000 2.376 164 W HA 0.652 5.311 4.660 -0.002 0.000 0.312 164 W C 0.184 176.673 176.519 -0.050 0.000 1.060 164 W CA -0.189 57.141 57.345 -0.026 0.000 1.221 164 W CB 1.703 31.150 29.460 -0.022 0.000 1.281 164 W HN 0.728 nan 8.180 nan 0.000 0.456 165 A N 3.157 125.989 122.820 0.020 0.000 3.444 165 A HA 0.685 5.003 4.320 -0.004 0.000 0.189 165 A C -0.867 176.672 177.584 -0.074 0.000 1.542 165 A CA -0.480 51.508 52.037 -0.082 0.000 0.867 165 A CB -0.433 18.411 19.000 -0.260 0.000 1.712 165 A HN 0.597 nan 8.150 nan 0.000 0.556 166 Y N -0.593 119.586 120.300 -0.202 0.000 2.426 166 Y HA 0.509 5.057 4.550 -0.004 0.000 0.344 166 Y C 0.023 175.798 175.900 -0.208 0.000 1.256 166 Y CA -0.148 57.746 58.100 -0.344 0.000 1.451 166 Y CB 0.363 38.286 38.460 -0.894 0.000 1.342 166 Y HN 0.664 nan 8.280 nan 0.000 0.600 167 Q N 2.938 122.814 119.800 0.126 0.000 2.406 167 Q HA 0.598 4.936 4.340 -0.004 0.000 0.244 167 Q C -2.275 173.861 176.000 0.226 0.000 0.884 167 Q CA -0.731 55.132 55.803 0.100 0.000 0.813 167 Q CB 1.606 30.485 28.738 0.235 0.000 1.368 167 Q HN 0.877 nan 8.270 nan 0.000 0.439 168 V N 0.919 120.866 119.914 0.056 0.000 2.876 168 V HA 0.669 4.786 4.120 -0.004 0.000 0.312 168 V C -0.534 175.640 176.094 0.134 0.000 1.085 168 V CA -1.155 61.217 62.300 0.120 0.000 0.945 168 V CB 1.825 33.708 31.823 0.101 0.000 1.017 168 V HN 0.875 nan 8.190 nan 0.000 0.428 169 M N 3.881 123.565 119.600 0.139 0.000 2.135 169 M HA 0.756 5.234 4.480 -0.004 0.000 0.345 169 M C -0.031 176.385 176.300 0.194 0.000 1.340 169 M CA -0.023 55.351 55.300 0.123 0.000 1.162 169 M CB -0.155 32.498 32.600 0.088 0.000 1.570 169 M HN 1.159 nan 8.290 nan 0.000 0.454 170 A N 3.204 126.142 122.820 0.197 0.000 2.322 170 A HA 0.884 5.202 4.320 -0.004 0.000 0.327 170 A C -0.563 177.165 177.584 0.240 0.000 1.134 170 A CA -0.667 51.495 52.037 0.208 0.000 0.831 170 A CB 1.069 20.210 19.000 0.236 0.000 1.288 170 A HN 0.641 nan 8.150 nan 0.000 0.472 171 T N 1.403 116.130 114.554 0.288 0.000 2.791 171 T HA 0.495 4.842 4.350 -0.004 0.000 0.288 171 T C -0.595 174.132 174.700 0.043 0.000 0.999 171 T CA -0.140 62.162 62.100 0.338 0.000 0.952 171 T CB 0.825 70.052 68.868 0.600 0.000 0.938 171 T HN 0.700 nan 8.240 nan 0.000 0.444 172 E N 2.229 122.364 120.200 -0.109 0.000 2.187 172 E HA 0.661 5.008 4.350 -0.004 0.000 0.268 172 E C -0.423 175.752 176.600 -0.708 0.000 0.896 172 E CA -0.749 55.361 56.400 -0.484 0.000 0.766 172 E CB 1.142 30.685 29.700 -0.261 0.000 1.142 172 E HN 0.727 nan 8.360 nan 0.000 0.408 173 G N 3.031 110.998 108.800 -1.388 0.000 2.591 173 G HA2 0.535 4.493 3.960 -0.004 0.000 0.306 173 G HA3 0.535 4.493 3.960 -0.004 0.000 0.306 173 G C -2.043 172.584 174.900 -0.454 0.000 1.334 173 G CA -0.654 43.845 45.100 -1.002 0.000 0.981 173 G HN 0.524 nan 8.290 nan 0.000 0.491 174 Y N 1.026 121.197 120.300 -0.215 0.000 2.521 174 Y HA 0.397 4.945 4.550 -0.004 0.000 0.332 174 Y C -0.058 175.880 175.900 0.062 0.000 1.121 174 Y CA -0.952 57.101 58.100 -0.078 0.000 1.037 174 Y CB 1.612 39.980 38.460 -0.153 0.000 1.330 174 Y HN 0.594 nan 8.280 nan 0.000 0.452 175 Q N 2.743 122.194 119.800 -0.581 0.000 2.417 175 Q HA -0.188 4.150 4.340 -0.004 0.000 0.350 175 Q C -0.680 175.255 176.000 -0.108 0.000 1.364 175 Q CA 1.638 57.207 55.803 -0.390 0.000 1.024 175 Q CB -1.714 26.650 28.738 -0.623 0.000 1.235 175 Q HN 0.936 nan 8.270 nan 0.000 0.388 176 S N -2.749 113.009 115.700 0.097 0.000 2.661 176 S HA 0.777 5.245 4.470 -0.004 0.000 0.268 176 S C -0.691 174.088 174.600 0.299 0.000 1.162 176 S CA -0.519 57.810 58.200 0.216 0.000 0.817 176 S CB 2.439 65.843 63.200 0.339 0.000 1.141 176 S HN 0.087 nan 8.310 nan 0.000 0.477 177 S N -1.064 114.656 115.700 0.033 0.000 2.634 177 S HA 1.036 5.504 4.470 -0.004 0.000 0.296 177 S C -0.078 173.869 174.600 -1.087 0.000 1.104 177 S CA -0.130 57.797 58.200 -0.456 0.000 0.920 177 S CB 1.471 64.498 63.200 -0.288 0.000 1.111 177 S HN 1.711 nan 8.310 nan 0.000 0.493 178 G N 0.348 108.049 108.800 -1.830 0.000 2.325 178 G HA2 0.488 4.446 3.960 -0.004 0.000 0.297 178 G HA3 0.488 4.446 3.960 -0.004 0.000 0.297 178 G C -1.817 172.209 174.900 -1.457 0.000 1.448 178 G CA -0.596 43.315 45.100 -1.981 0.000 0.838 178 G HN 0.663 nan 8.290 nan 0.000 0.579 179 S N -0.729 114.524 115.700 -0.746 0.000 2.536 179 S HA 0.874 5.342 4.470 -0.004 0.000 0.287 179 S C -0.575 174.100 174.600 0.126 0.000 1.101 179 S CA -0.642 57.465 58.200 -0.155 0.000 0.950 179 S CB 1.949 65.082 63.200 -0.111 0.000 1.056 179 S HN 0.921 nan 8.310 nan 0.000 0.481 180 S N 1.970 117.898 115.700 0.380 0.000 2.547 180 S HA 0.616 5.084 4.470 -0.004 0.000 0.281 180 S C -1.620 173.155 174.600 0.291 0.000 1.118 180 S CA -0.712 57.774 58.200 0.476 0.000 0.947 180 S CB 0.894 64.535 63.200 0.736 0.000 1.053 180 S HN 0.667 nan 8.310 nan 0.000 0.482 181 N N 3.287 122.112 118.700 0.208 0.000 2.519 181 N HA 0.490 5.228 4.740 -0.004 0.000 0.286 181 N C -1.835 173.677 175.510 0.004 0.000 1.079 181 N CA -0.178 52.916 53.050 0.073 0.000 0.878 181 N CB 1.719 40.261 38.487 0.091 0.000 1.375 181 N HN 0.375 nan 8.380 nan 0.000 0.514 182 V N 2.150 121.916 119.914 -0.248 0.000 2.588 182 V HA 0.538 4.656 4.120 -0.004 0.000 0.304 182 V C -0.134 175.869 176.094 -0.153 0.000 1.042 182 V CA -0.557 61.597 62.300 -0.244 0.000 0.877 182 V CB 1.982 33.504 31.823 -0.503 0.000 0.996 182 V HN 0.574 nan 8.190 nan 0.000 0.425 183 T N 3.859 118.488 114.554 0.126 0.000 2.809 183 T HA 0.616 4.963 4.350 -0.004 0.000 0.284 183 T C -0.437 174.511 174.700 0.414 0.000 0.992 183 T CA -0.378 61.884 62.100 0.270 0.000 0.957 183 T CB 1.576 70.632 68.868 0.314 0.000 0.942 183 T HN 0.377 nan 8.240 nan 0.000 0.439 184 V N 4.325 124.472 119.914 0.387 0.000 2.547 184 V HA 0.773 4.891 4.120 -0.004 0.000 0.299 184 V C -0.506 175.904 176.094 0.527 0.000 1.040 184 V CA -0.933 61.572 62.300 0.342 0.000 0.913 184 V CB 1.160 33.109 31.823 0.209 0.000 0.992 184 V HN 1.015 nan 8.190 nan 0.000 0.449 185 W N 0.000 121.456 121.300 0.260 0.000 2.388 185 W HA 0.000 4.658 4.660 -0.003 0.000 0.303 185 W CA 0.000 57.518 57.345 0.289 0.000 1.226 185 W CB 0.000 29.575 29.460 0.192 0.000 1.126 185 W HN 0.000 nan 8.180 nan 0.000 0.535