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 2i0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATIEVRNNcP YTVWAASTPI GGGRRLNRGQ TWVINAPRGT KMARIWGRTG DATA SEQUENCE cNFNAAGRGT cQTGDcGGVL QcTGWGKPPN TLAEYALDQF SNLDFWDISL DATA SEQUENCE VDGFNIPMTF APTKPSGGKc HAIHcTANIN GEcPRALKVP GGcNNPcTTF DATA SEQUENCE GGQQYccTQG PcGPTELSKF FKKRcPDAYS YPQDDPTSTF TcPGGSTNYR DATA SEQUENCE VVFcPNG 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.551 177.584 -0.054 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 2 T N 1.513 116.021 114.554 -0.077 0.000 2.767 2 T HA 0.655 5.005 4.350 0.000 0.000 0.288 2 T C -0.559 174.063 174.700 -0.129 0.000 0.963 2 T CA 0.303 62.337 62.100 -0.110 0.000 1.019 2 T CB 0.338 69.140 68.868 -0.109 0.000 0.923 2 T HN 0.272 nan 8.240 nan 0.000 0.468 3 I N 3.288 123.750 120.570 -0.181 0.000 2.418 3 I HA 0.366 4.536 4.170 0.000 0.000 0.287 3 I C 0.161 176.131 176.117 -0.244 0.000 1.008 3 I CA -0.707 60.466 61.300 -0.212 0.000 1.104 3 I CB 1.938 39.756 38.000 -0.304 0.000 1.264 3 I HN 0.512 nan 8.210 nan 0.000 0.438 4 E N 6.248 126.327 120.200 -0.202 0.000 2.133 4 E HA 0.478 4.828 4.350 0.000 0.000 0.274 4 E C -1.487 174.993 176.600 -0.201 0.000 0.930 4 E CA -0.621 55.670 56.400 -0.182 0.000 0.770 4 E CB 1.704 31.324 29.700 -0.133 0.000 1.104 4 E HN 0.358 nan 8.360 nan 0.000 0.403 5 V N 5.747 125.560 119.914 -0.169 0.000 2.370 5 V HA 0.413 4.533 4.120 0.000 0.000 0.283 5 V C 0.007 176.054 176.094 -0.079 0.000 1.023 5 V CA -0.629 61.569 62.300 -0.169 0.000 0.857 5 V CB 1.184 32.977 31.823 -0.049 0.000 0.985 5 V HN 0.613 nan 8.190 nan 0.000 0.443 6 R N 3.826 124.229 120.500 -0.163 0.000 2.480 6 R HA 0.446 4.786 4.340 0.000 0.000 0.306 6 R C -0.729 175.545 176.300 -0.044 0.000 0.958 6 R CA -0.613 55.441 56.100 -0.077 0.000 0.861 6 R CB 1.208 31.459 30.300 -0.081 0.000 1.171 6 R HN 0.697 nan 8.270 nan 0.000 0.445 7 N N 2.856 121.590 118.700 0.055 0.000 2.462 7 N HA 0.041 4.781 4.740 0.000 0.000 0.242 7 N C -0.572 174.939 175.510 0.001 0.000 1.010 7 N CA -0.248 52.875 53.050 0.120 0.000 0.939 7 N CB 1.124 39.658 38.487 0.078 0.000 1.127 7 N HN 0.717 nan 8.380 nan 0.000 0.509 8 N N 2.228 120.927 118.700 -0.000 0.000 2.235 8 N HA 0.152 4.892 4.740 0.000 0.000 0.209 8 N C -0.779 174.676 175.510 -0.091 0.000 1.122 8 N CA -0.307 52.721 53.050 -0.037 0.000 0.845 8 N CB 0.048 38.527 38.487 -0.014 0.000 1.004 8 N HN 0.438 nan 8.380 nan 0.000 0.499 9 c N 1.211 119.696 118.600 -0.192 0.000 2.604 9 c HA 0.268 4.838 4.570 0.000 0.000 0.396 9 c C -0.647 173.211 174.090 -0.387 0.000 1.282 9 c CA -1.091 54.979 56.329 -0.431 0.000 2.292 9 c CB 1.505 43.394 42.510 -1.035 0.000 2.633 9 c HN 0.385 nan 8.230 nan 0.000 0.620 10 P HA -0.051 nan 4.420 nan 0.000 0.233 10 P C -0.425 176.867 177.300 -0.013 0.000 1.167 10 P CA 1.300 64.356 63.100 -0.072 0.000 0.770 10 P CB -0.039 31.695 31.700 0.056 0.000 0.837 11 Y N -2.598 117.691 120.300 -0.018 0.000 2.587 11 Y HA 0.665 5.215 4.550 -0.000 0.000 0.337 11 Y C 0.403 176.242 175.900 -0.102 0.000 1.065 11 Y CA -1.607 56.471 58.100 -0.037 0.000 1.126 11 Y CB -0.292 38.163 38.460 -0.008 0.000 1.279 11 Y HN -0.436 nan 8.280 nan 0.000 0.489 12 T N 1.907 116.474 114.554 0.022 0.000 2.919 12 T HA 0.435 4.785 4.350 0.000 0.000 0.302 12 T C -0.660 173.850 174.700 -0.317 0.000 1.031 12 T CA -0.268 61.663 62.100 -0.281 0.000 1.127 12 T CB 0.618 69.194 68.868 -0.486 0.000 0.952 12 T HN 0.531 nan 8.240 nan 0.000 0.540 13 V N 3.212 122.822 119.914 -0.506 0.000 2.638 13 V HA 0.323 4.443 4.120 0.000 0.000 0.306 13 V C -0.829 174.982 176.094 -0.473 0.000 1.052 13 V CA -1.057 61.029 62.300 -0.356 0.000 0.885 13 V CB 2.143 33.742 31.823 -0.373 0.000 0.999 13 V HN 0.861 nan 8.190 nan 0.000 0.424 14 W N 3.947 125.205 121.300 -0.070 0.000 2.292 14 W HA 0.592 5.255 4.660 0.005 0.000 0.352 14 W C 0.517 176.956 176.519 -0.133 0.000 0.962 14 W CA -0.569 56.740 57.345 -0.060 0.000 1.496 14 W CB 1.233 30.736 29.460 0.072 0.000 1.381 14 W HN 0.697 nan 8.180 nan 0.000 0.363 15 A N 2.946 125.761 122.820 -0.010 0.000 2.498 15 A HA 0.593 4.913 4.320 0.000 0.000 0.239 15 A C -0.022 177.522 177.584 -0.066 0.000 1.068 15 A CA 0.109 52.190 52.037 0.073 0.000 0.766 15 A CB 0.450 19.654 19.000 0.340 0.000 1.003 15 A HN 0.626 nan 8.150 nan 0.000 0.497 16 A N 1.199 123.838 122.820 -0.301 0.000 2.435 16 A HA 0.788 5.108 4.320 0.000 0.000 0.304 16 A C -0.276 177.014 177.584 -0.490 0.000 1.064 16 A CA -0.022 51.641 52.037 -0.622 0.000 0.727 16 A CB 1.613 19.656 19.000 -1.596 0.000 1.284 16 A HN 1.780 nan 8.150 nan 0.000 0.415 17 S N 0.359 115.951 115.700 -0.180 0.000 2.603 17 S HA 0.751 5.221 4.470 0.000 0.000 0.274 17 S C -0.664 174.017 174.600 0.134 0.000 1.168 17 S CA 0.233 58.437 58.200 0.007 0.000 0.963 17 S CB 1.142 64.334 63.200 -0.013 0.000 1.078 17 S HN 1.767 nan 8.310 nan 0.000 0.477 18 T N 2.046 116.749 114.554 0.249 0.000 2.906 18 T HA 0.684 5.034 4.350 0.000 0.000 0.295 18 T C -2.541 172.275 174.700 0.194 0.000 1.061 18 T CA -1.613 60.654 62.100 0.279 0.000 1.000 18 T CB 2.000 71.156 68.868 0.480 0.000 1.103 18 T HN 0.353 nan 8.240 nan 0.000 0.486 19 P HA 0.215 nan 4.420 nan 0.000 0.249 19 P C 0.020 177.385 177.300 0.109 0.000 1.229 19 P CA 0.008 63.192 63.100 0.140 0.000 0.788 19 P CB -0.276 31.485 31.700 0.101 0.000 1.072 20 I N -4.523 116.106 120.570 0.099 0.000 2.646 20 I HA 0.825 4.995 4.170 0.000 0.000 0.299 20 I C 0.974 177.130 176.117 0.065 0.000 1.036 20 I CA -0.755 60.591 61.300 0.077 0.000 1.074 20 I CB 1.488 39.523 38.000 0.058 0.000 1.258 20 I HN 0.044 nan 8.210 nan 0.000 0.430 21 G N 2.326 111.177 108.800 0.084 0.000 3.102 21 G HA2 0.361 4.321 3.960 0.000 0.000 0.200 21 G HA3 0.361 4.321 3.960 0.000 0.000 0.200 21 G C 0.849 175.959 174.900 0.350 0.000 1.685 21 G CA 0.360 45.540 45.100 0.133 0.000 1.299 21 G HN 2.277 nan 8.290 nan 0.000 0.576 22 G N -0.430 108.534 108.800 0.273 0.000 2.848 22 G HA2 0.485 4.445 3.960 0.000 0.000 0.246 22 G HA3 0.485 4.445 3.960 0.000 0.000 0.246 22 G C 1.038 176.032 174.900 0.157 0.000 1.374 22 G CA 1.276 46.491 45.100 0.192 0.000 0.982 22 G HN 2.567 nan 8.290 nan 0.000 0.563 23 G N -0.790 108.008 108.800 -0.005 0.000 2.690 23 G HA2 0.837 4.797 3.960 0.000 0.000 0.293 23 G HA3 0.837 4.797 3.960 0.000 0.000 0.293 23 G C -1.320 173.256 174.900 -0.541 0.000 1.399 23 G CA 0.454 45.425 45.100 -0.215 0.000 0.890 23 G HN 1.363 nan 8.290 nan 0.000 0.485 24 R N -0.074 120.066 120.500 -0.600 0.000 2.579 24 R HA 0.402 4.742 4.340 0.000 0.000 0.260 24 R C -0.741 175.321 176.300 -0.397 0.000 1.103 24 R CA -0.809 54.877 56.100 -0.690 0.000 0.942 24 R CB 1.258 30.671 30.300 -1.478 0.000 1.251 24 R HN 0.672 nan 8.270 nan 0.000 0.450 25 R N 4.797 125.117 120.500 -0.301 0.000 2.389 25 R HA 0.360 4.700 4.340 0.000 0.000 0.295 25 R C -0.935 175.116 176.300 -0.416 0.000 1.075 25 R CA -0.079 55.759 56.100 -0.437 0.000 1.005 25 R CB 0.436 30.593 30.300 -0.238 0.000 0.987 25 R HN 0.615 nan 8.270 nan 0.000 0.452 26 L N 5.111 126.051 121.223 -0.470 0.000 2.372 26 L HA 0.369 4.710 4.340 0.000 0.000 0.273 26 L C -0.396 176.290 176.870 -0.307 0.000 0.989 26 L CA -0.944 53.725 54.840 -0.285 0.000 0.841 26 L CB 1.723 43.701 42.059 -0.134 0.000 1.225 26 L HN 0.696 nan 8.230 nan 0.000 0.414 27 N N 2.154 120.716 118.700 -0.230 0.000 2.434 27 N HA 0.236 4.976 4.740 0.000 0.000 0.266 27 N C -0.011 175.414 175.510 -0.141 0.000 1.223 27 N CA -0.637 52.297 53.050 -0.194 0.000 0.972 27 N CB 1.018 39.422 38.487 -0.138 0.000 1.207 27 N HN 0.483 nan 8.380 nan 0.000 0.525 28 R N -0.024 120.402 120.500 -0.124 0.000 2.494 28 R HA -0.015 4.326 4.340 0.000 0.000 0.291 28 R C 0.965 177.222 176.300 -0.072 0.000 0.953 28 R CA 1.419 57.458 56.100 -0.102 0.000 1.098 28 R CB -0.526 29.724 30.300 -0.082 0.000 0.911 28 R HN 0.833 nan 8.270 nan 0.000 0.407 29 G N 2.447 111.211 108.800 -0.060 0.000 2.225 29 G HA2 -0.318 3.642 3.960 0.000 0.000 0.254 29 G HA3 -0.318 3.642 3.960 0.000 0.000 0.254 29 G C -0.047 174.832 174.900 -0.036 0.000 0.988 29 G CA 0.329 45.404 45.100 -0.042 0.000 0.625 29 G HN 0.638 nan 8.290 nan 0.000 0.527 30 Q N 0.658 120.431 119.800 -0.044 0.000 2.340 30 Q HA 0.560 4.900 4.340 0.000 0.000 0.249 30 Q C -0.215 175.783 176.000 -0.003 0.000 0.957 30 Q CA 0.512 56.295 55.803 -0.033 0.000 0.882 30 Q CB 1.027 29.728 28.738 -0.062 0.000 1.235 30 Q HN 0.252 nan 8.270 nan 0.000 0.439 31 T N 1.019 115.584 114.554 0.019 0.000 2.908 31 T HA 0.463 4.813 4.350 0.000 0.000 0.290 31 T C -1.722 173.070 174.700 0.153 0.000 1.034 31 T CA -0.591 61.543 62.100 0.057 0.000 1.010 31 T CB 0.959 69.839 68.868 0.020 0.000 1.068 31 T HN 0.515 nan 8.240 nan 0.000 0.481 32 W N 2.989 124.248 121.300 -0.069 0.000 2.830 32 W HA 0.643 5.303 4.660 -0.001 0.000 0.335 32 W C -2.044 174.434 176.519 -0.069 0.000 1.043 32 W CA -1.177 56.131 57.345 -0.062 0.000 1.239 32 W CB 0.802 30.227 29.460 -0.057 0.000 1.378 32 W HN 0.397 nan 8.180 nan 0.000 0.456 33 V N 8.924 128.816 119.914 -0.037 0.000 2.384 33 V HA 0.470 4.590 4.120 0.000 0.000 0.287 33 V C 0.358 176.238 176.094 -0.357 0.000 1.020 33 V CA -0.860 61.314 62.300 -0.211 0.000 0.850 33 V CB 0.933 32.702 31.823 -0.089 0.000 0.987 33 V HN 0.486 nan 8.190 nan 0.000 0.436 34 I N 1.734 122.018 120.570 -0.477 0.000 2.740 34 I HA 0.678 4.848 4.170 0.000 0.000 0.303 34 I C -0.799 175.174 176.117 -0.239 0.000 1.044 34 I CA -0.786 60.261 61.300 -0.422 0.000 1.064 34 I CB 2.386 39.978 38.000 -0.680 0.000 1.249 34 I HN 0.560 nan 8.210 nan 0.000 0.433 35 N N 3.973 122.586 118.700 -0.146 0.000 2.426 35 N HA 0.657 5.398 4.740 0.000 0.000 0.275 35 N C -0.993 174.487 175.510 -0.050 0.000 1.019 35 N CA -0.267 52.731 53.050 -0.087 0.000 0.941 35 N CB 1.631 40.087 38.487 -0.051 0.000 1.123 35 N HN 0.849 nan 8.380 nan 0.000 0.486 36 A N 4.337 127.140 122.820 -0.028 0.000 2.285 36 A HA 0.538 4.858 4.320 0.000 0.000 0.310 36 A C -2.533 175.081 177.584 0.051 0.000 1.266 36 A CA -1.468 50.596 52.037 0.045 0.000 0.832 36 A CB 0.604 19.663 19.000 0.098 0.000 1.163 36 A HN 0.583 nan 8.150 nan 0.000 0.499 37 P HA 0.284 nan 4.420 nan 0.000 0.272 37 P C -0.040 177.291 177.300 0.052 0.000 1.230 37 P CA -0.501 62.621 63.100 0.037 0.000 0.788 37 P CB 0.476 32.192 31.700 0.026 0.000 0.949 38 R N 1.355 121.874 120.500 0.032 0.000 2.623 38 R HA 0.354 4.694 4.340 0.000 0.000 0.271 38 R C 1.398 177.705 176.300 0.013 0.000 1.043 38 R CA 1.792 57.909 56.100 0.029 0.000 1.083 38 R CB -1.087 29.216 30.300 0.005 0.000 0.974 38 R HN 0.806 nan 8.270 nan 0.000 0.436 39 G N 1.818 110.626 108.800 0.014 0.000 2.194 39 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 39 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 39 G C -0.046 174.868 174.900 0.025 0.000 0.987 39 G CA 0.241 45.331 45.100 -0.018 0.000 0.635 39 G HN 0.678 nan 8.290 nan 0.000 0.520 40 T N 2.415 117.010 114.554 0.068 0.000 2.769 40 T HA 0.483 4.833 4.350 0.000 0.000 0.293 40 T C 0.481 175.209 174.700 0.047 0.000 0.931 40 T CA 0.847 62.990 62.100 0.072 0.000 1.139 40 T CB 0.801 69.754 68.868 0.140 0.000 0.881 40 T HN 0.829 nan 8.240 nan 0.000 0.532 41 K N 2.499 122.905 120.400 0.009 0.000 2.350 41 K HA 0.661 4.981 4.320 0.000 0.000 0.241 41 K C 0.052 176.626 176.600 -0.044 0.000 0.994 41 K CA -1.212 55.070 56.287 -0.009 0.000 0.839 41 K CB 1.050 33.567 32.500 0.029 0.000 1.244 41 K HN 0.374 nan 8.250 nan 0.000 0.443 42 M N -0.454 119.116 119.600 -0.051 0.000 2.253 42 M HA -0.270 4.210 4.480 0.000 0.000 0.199 42 M C -0.506 175.766 176.300 -0.047 0.000 0.342 42 M CA 0.707 55.997 55.300 -0.017 0.000 0.417 42 M CB -1.582 31.074 32.600 0.094 0.000 1.338 42 M HN 0.808 nan 8.290 nan 0.000 0.920 43 A N 1.629 124.281 122.820 -0.280 0.000 2.295 43 A HA 0.913 5.233 4.320 0.000 0.000 0.318 43 A C 0.371 177.767 177.584 -0.312 0.000 1.134 43 A CA -0.482 51.338 52.037 -0.362 0.000 0.827 43 A CB 0.903 19.400 19.000 -0.838 0.000 1.136 43 A HN 0.596 nan 8.150 nan 0.000 0.493 44 R N 0.830 121.296 120.500 -0.057 0.000 2.643 44 R HA 0.740 5.081 4.340 0.000 0.000 0.269 44 R C -2.038 174.438 176.300 0.294 0.000 1.037 44 R CA -0.621 55.526 56.100 0.078 0.000 0.894 44 R CB 1.147 31.404 30.300 -0.072 0.000 1.238 44 R HN 0.488 nan 8.270 nan 0.000 0.459 45 I N 1.832 122.578 120.570 0.293 0.000 2.545 45 I HA 0.631 4.801 4.170 0.000 0.000 0.292 45 I C -1.157 175.211 176.117 0.420 0.000 1.040 45 I CA -0.549 60.901 61.300 0.250 0.000 1.068 45 I CB 1.748 39.777 38.000 0.049 0.000 1.251 45 I HN 0.846 nan 8.210 nan 0.000 0.424 46 W N 4.292 125.702 121.300 0.184 0.000 2.988 46 W HA 0.856 5.513 4.660 -0.004 0.000 0.355 46 W C -1.190 175.491 176.519 0.269 0.000 1.233 46 W CA -1.064 56.411 57.345 0.217 0.000 1.176 46 W CB 0.714 30.223 29.460 0.082 0.000 1.477 46 W HN 0.563 nan 8.180 nan 0.000 0.582 47 G N 0.955 109.877 108.800 0.204 0.000 2.453 47 G HA2 0.767 4.727 3.960 0.000 0.000 0.323 47 G HA3 0.767 4.727 3.960 0.000 0.000 0.323 47 G C -1.624 173.303 174.900 0.045 0.000 1.198 47 G CA -1.421 43.529 45.100 -0.251 0.000 0.959 47 G HN 0.531 nan 8.290 nan 0.000 0.482 48 R N -0.070 120.478 120.500 0.080 0.000 2.599 48 R HA 0.635 4.975 4.340 0.000 0.000 0.295 48 R C -0.215 176.267 176.300 0.304 0.000 0.963 48 R CA -0.663 55.577 56.100 0.233 0.000 0.883 48 R CB 2.168 32.643 30.300 0.291 0.000 1.171 48 R HN 0.700 nan 8.270 nan 0.000 0.450 49 T N -1.769 112.911 114.554 0.211 0.000 2.940 49 T HA 0.518 4.868 4.350 0.000 0.000 0.288 49 T C 0.726 175.501 174.700 0.125 0.000 1.033 49 T CA -0.234 62.003 62.100 0.228 0.000 1.033 49 T CB 1.819 70.727 68.868 0.067 0.000 1.079 49 T HN 0.751 nan 8.240 nan 0.000 0.496 50 G N 0.797 109.697 108.800 0.166 0.000 2.372 50 G HA2 -0.184 3.776 3.960 0.000 0.000 0.297 50 G HA3 -0.184 3.776 3.960 0.000 0.000 0.297 50 G C 0.208 174.926 174.900 -0.304 0.000 1.005 50 G CA -0.096 44.992 45.100 -0.020 0.000 1.173 50 G HN 1.026 nan 8.290 nan 0.000 0.511 51 c N 0.419 118.549 118.600 -0.783 0.000 2.351 51 c HA 0.716 5.286 4.570 0.000 0.000 0.359 51 c C 0.724 174.150 174.090 -1.106 0.000 1.193 51 c CA -0.801 54.762 56.329 -1.276 0.000 2.270 51 c CB 1.680 42.901 42.510 -2.147 0.000 2.369 51 c HN 0.691 nan 8.230 nan 0.000 0.553 52 N N 1.266 119.322 118.700 -1.073 0.000 2.640 52 N HA 0.395 5.135 4.740 0.000 0.000 0.262 52 N C -1.825 173.282 175.510 -0.671 0.000 1.174 52 N CA -0.121 52.543 53.050 -0.644 0.000 0.791 52 N CB 0.500 38.764 38.487 -0.372 0.000 1.279 52 N HN 0.486 nan 8.380 nan 0.000 0.535 53 F N 1.544 121.374 119.950 -0.200 0.000 2.425 53 F HA 0.412 4.936 4.527 -0.005 0.000 0.331 53 F C 1.135 176.903 175.800 -0.054 0.000 1.085 53 F CA -0.840 57.086 58.000 -0.124 0.000 1.028 53 F CB 1.032 39.959 39.000 -0.121 0.000 1.177 53 F HN 0.311 nan 8.300 nan 0.000 0.487 54 N N 0.772 119.576 118.700 0.172 0.000 2.483 54 N HA 0.500 5.240 4.740 0.000 0.000 0.285 54 N C 0.675 176.235 175.510 0.084 0.000 1.210 54 N CA -0.326 52.780 53.050 0.092 0.000 0.931 54 N CB 1.640 40.158 38.487 0.052 0.000 1.220 54 N HN 0.645 nan 8.380 nan 0.000 0.542 55 A N 0.781 123.632 122.820 0.052 0.000 2.001 55 A HA -0.275 4.045 4.320 0.000 0.000 0.224 55 A C 2.035 179.630 177.584 0.018 0.000 1.203 55 A CA 2.549 54.605 52.037 0.032 0.000 0.667 55 A CB -1.337 17.676 19.000 0.021 0.000 0.823 55 A HN 0.867 nan 8.150 nan 0.000 0.473 56 A N -2.197 120.636 122.820 0.022 0.000 2.238 56 A HA 0.415 4.735 4.320 0.000 0.000 0.208 56 A C 1.803 179.382 177.584 -0.009 0.000 1.177 56 A CA 1.142 53.184 52.037 0.007 0.000 0.804 56 A CB -1.005 18.003 19.000 0.013 0.000 0.823 56 A HN 2.138 nan 8.150 nan 0.000 0.482 57 G N -0.816 107.976 108.800 -0.014 0.000 2.137 57 G HA2 -0.224 3.736 3.960 0.000 0.000 0.237 57 G HA3 -0.224 3.736 3.960 0.000 0.000 0.237 57 G C 0.076 174.967 174.900 -0.016 0.000 1.002 57 G CA 0.202 45.236 45.100 -0.110 0.000 0.702 57 G HN 0.617 nan 8.290 nan 0.000 0.515 58 R N -0.544 120.043 120.500 0.145 0.000 2.637 58 R HA 0.726 5.066 4.340 0.000 0.000 0.291 58 R C 0.567 177.043 176.300 0.294 0.000 0.963 58 R CA 0.120 56.345 56.100 0.207 0.000 0.901 58 R CB 2.005 32.359 30.300 0.091 0.000 1.160 58 R HN 0.843 nan 8.270 nan 0.000 0.457 59 G N -0.115 108.809 108.800 0.205 0.000 2.399 59 G HA2 0.196 4.157 3.960 0.000 0.000 0.256 59 G HA3 0.196 4.157 3.960 0.000 0.000 0.256 59 G C -1.413 173.341 174.900 -0.243 0.000 1.236 59 G CA -0.255 44.766 45.100 -0.132 0.000 0.914 59 G HN 0.524 nan 8.290 nan 0.000 0.482 60 T N -1.669 112.577 114.554 -0.514 0.000 2.889 60 T HA 0.567 4.918 4.350 0.000 0.000 0.315 60 T C -1.320 173.075 174.700 -0.509 0.000 1.291 60 T CA -0.085 61.797 62.100 -0.364 0.000 1.028 60 T CB 1.143 69.888 68.868 -0.205 0.000 1.235 60 T HN 1.061 nan 8.240 nan 0.000 0.491 61 c N 2.453 120.868 118.600 -0.309 0.000 2.614 61 c HA 0.516 5.086 4.570 0.000 0.000 0.320 61 c C 1.738 175.746 174.090 -0.137 0.000 1.200 61 c CA -0.635 55.527 56.329 -0.278 0.000 1.700 61 c CB 1.794 44.210 42.510 -0.157 0.000 2.275 61 c HN 1.130 nan 8.230 nan 0.000 0.492 62 Q N 0.646 120.379 119.800 -0.112 0.000 2.123 62 Q HA -0.034 4.307 4.340 0.000 0.000 0.199 62 Q C 0.580 176.571 176.000 -0.015 0.000 0.966 62 Q CA 1.421 57.188 55.803 -0.060 0.000 0.845 62 Q CB 0.303 29.009 28.738 -0.054 0.000 0.907 62 Q HN 0.950 nan 8.270 nan 0.000 0.439 63 T N -5.013 109.552 114.554 0.017 0.000 2.909 63 T HA 0.558 4.908 4.350 0.000 0.000 0.299 63 T C 0.448 175.222 174.700 0.124 0.000 1.073 63 T CA -0.297 61.835 62.100 0.053 0.000 0.999 63 T CB 1.689 70.587 68.868 0.051 0.000 1.098 63 T HN 0.339 nan 8.240 nan 0.000 0.477 64 G N 1.611 110.488 108.800 0.128 0.000 2.203 64 G HA2 -0.246 3.715 3.960 0.000 0.000 0.263 64 G HA3 -0.246 3.715 3.960 0.000 0.000 0.263 64 G C -0.177 174.949 174.900 0.377 0.000 1.012 64 G CA 0.396 45.647 45.100 0.252 0.000 0.749 64 G HN 1.239 nan 8.290 nan 0.000 0.512 65 D N -0.346 120.179 120.400 0.208 0.000 2.455 65 D HA 0.347 4.988 4.640 0.000 0.000 0.241 65 D C 1.446 177.890 176.300 0.239 0.000 1.138 65 D CA 0.652 54.772 54.000 0.198 0.000 0.877 65 D CB 0.180 41.030 40.800 0.084 0.000 1.187 65 D HN 0.661 nan 8.370 nan 0.000 0.451 66 c N 3.015 121.788 118.600 0.288 0.000 2.508 66 c HA 0.817 5.387 4.570 0.000 0.000 0.330 66 c C 1.074 175.276 174.090 0.187 0.000 1.435 66 c CA -0.153 56.349 56.329 0.287 0.000 1.712 66 c CB -0.862 41.904 42.510 0.427 0.000 2.741 66 c HN 0.783 nan 8.230 nan 0.000 0.562 67 G N 0.250 109.131 108.800 0.135 0.000 2.164 67 G HA2 0.292 4.252 3.960 0.000 0.000 0.212 67 G HA3 0.292 4.252 3.960 0.000 0.000 0.212 67 G C 0.919 175.877 174.900 0.097 0.000 1.031 67 G CA 0.244 45.401 45.100 0.095 0.000 0.730 67 G HN 2.345 nan 8.290 nan 0.000 0.501 68 G N -2.202 106.667 108.800 0.115 0.000 2.283 68 G HA2 0.125 4.086 3.960 0.000 0.000 0.280 68 G HA3 0.125 4.086 3.960 0.000 0.000 0.280 68 G C 0.778 175.811 174.900 0.221 0.000 1.029 68 G CA 1.358 46.537 45.100 0.131 0.000 0.840 68 G HN 2.344 nan 8.290 nan 0.000 0.505 69 V N -2.996 117.049 119.914 0.219 0.000 2.823 69 V HA 0.760 4.880 4.120 0.000 0.000 0.312 69 V C 1.281 177.311 176.094 -0.107 0.000 1.072 69 V CA -0.706 61.652 62.300 0.095 0.000 0.937 69 V CB 1.865 33.709 31.823 0.035 0.000 1.013 69 V HN 0.227 nan 8.190 nan 0.000 0.430 70 L N 1.598 122.484 121.223 -0.562 0.000 2.056 70 L HA 0.129 4.469 4.340 0.000 0.000 0.207 70 L C 1.203 177.853 176.870 -0.367 0.000 1.078 70 L CA 1.743 56.030 54.840 -0.922 0.000 0.749 70 L CB -0.116 41.329 42.059 -1.023 0.000 0.901 70 L HN 0.938 nan 8.230 nan 0.000 0.433 71 Q N 0.674 120.345 119.800 -0.215 0.000 2.509 71 Q HA 0.192 4.532 4.340 0.000 0.000 0.230 71 Q C -0.266 175.725 176.000 -0.014 0.000 1.089 71 Q CA -0.694 55.050 55.803 -0.099 0.000 0.901 71 Q CB 0.865 29.559 28.738 -0.073 0.000 1.208 71 Q HN 0.377 nan 8.270 nan 0.000 0.529 72 c N 1.665 120.280 118.600 0.024 0.000 2.665 72 c HA 0.068 4.638 4.570 0.000 0.000 0.416 72 c C 1.830 176.003 174.090 0.138 0.000 1.305 72 c CA 0.224 56.624 56.329 0.119 0.000 1.903 72 c CB -0.045 42.577 42.510 0.186 0.000 2.704 72 c HN 0.894 nan 8.230 nan 0.000 0.629 73 T N -1.233 113.416 114.554 0.157 0.000 3.028 73 T HA 0.326 4.676 4.350 0.000 0.000 0.262 73 T C 0.502 175.285 174.700 0.138 0.000 0.916 73 T CA 0.490 62.666 62.100 0.126 0.000 0.873 73 T CB 0.076 68.985 68.868 0.070 0.000 1.232 73 T HN 0.905 nan 8.240 nan 0.000 0.529 74 G N -0.231 108.680 108.800 0.184 0.000 3.013 74 G HA2 0.541 4.501 3.960 0.000 0.000 0.278 74 G HA3 0.541 4.501 3.960 0.000 0.000 0.278 74 G C -1.345 173.797 174.900 0.404 0.000 1.353 74 G CA -1.044 44.136 45.100 0.134 0.000 1.043 74 G HN 0.145 nan 8.290 nan 0.000 0.523 75 W N -0.225 121.121 121.300 0.078 0.000 2.184 75 W HA 0.557 5.219 4.660 0.004 0.000 0.338 75 W C 0.847 177.306 176.519 -0.101 0.000 1.257 75 W CA -0.862 56.437 57.345 -0.078 0.000 1.243 75 W CB 0.517 29.861 29.460 -0.192 0.000 1.122 75 W HN 0.647 nan 8.180 nan 0.000 0.585 76 G N 1.471 110.128 108.800 -0.238 0.000 2.503 76 G HA2 0.230 4.190 3.960 0.000 0.000 0.257 76 G HA3 0.230 4.190 3.960 0.000 0.000 0.257 76 G C -0.637 174.196 174.900 -0.112 0.000 1.214 76 G CA -0.749 44.302 45.100 -0.081 0.000 0.839 76 G HN 0.352 nan 8.290 nan 0.000 0.559 77 K N 2.585 122.990 120.400 0.008 0.000 2.349 77 K HA 0.204 4.524 4.320 0.000 0.000 0.288 77 K C -1.947 174.626 176.600 -0.045 0.000 1.058 77 K CA -1.508 54.774 56.287 -0.008 0.000 0.953 77 K CB 0.887 33.403 32.500 0.026 0.000 0.997 77 K HN 0.229 nan 8.250 nan 0.000 0.477 78 P HA 0.056 nan 4.420 nan 0.000 0.270 78 P C -2.667 174.618 177.300 -0.025 0.000 1.223 78 P CA -1.166 61.893 63.100 -0.068 0.000 0.785 78 P CB -0.016 31.641 31.700 -0.071 0.000 0.923 79 P HA 0.215 nan 4.420 nan 0.000 0.284 79 P C -1.056 176.241 177.300 -0.005 0.000 1.253 79 P CA -0.180 62.923 63.100 0.005 0.000 0.800 79 P CB 0.453 32.194 31.700 0.067 0.000 0.961 80 N N -0.487 118.187 118.700 -0.042 0.000 2.493 80 N HA 0.129 4.870 4.740 0.000 0.000 0.279 80 N C -1.155 174.329 175.510 -0.042 0.000 1.082 80 N CA -0.600 52.426 53.050 -0.040 0.000 0.963 80 N CB 0.175 38.609 38.487 -0.087 0.000 1.627 80 N HN 0.024 nan 8.380 nan 0.000 0.499 81 T N 2.643 117.182 114.554 -0.024 0.000 2.853 81 T HA 0.265 4.615 4.350 0.000 0.000 0.298 81 T C 0.285 175.048 174.700 0.105 0.000 0.978 81 T CA -0.082 62.030 62.100 0.020 0.000 1.152 81 T CB -0.018 68.799 68.868 -0.085 0.000 0.914 81 T HN 0.341 nan 8.240 nan 0.000 0.539 82 L N 2.261 123.531 121.223 0.077 0.000 2.331 82 L HA 0.717 5.057 4.340 0.000 0.000 0.275 82 L C 0.264 177.217 176.870 0.138 0.000 1.022 82 L CA -1.199 53.690 54.840 0.082 0.000 0.812 82 L CB 1.449 43.465 42.059 -0.071 0.000 1.257 82 L HN 0.641 nan 8.230 nan 0.000 0.435 83 A N 2.619 125.523 122.820 0.141 0.000 2.360 83 A HA 0.556 4.876 4.320 0.000 0.000 0.309 83 A C -0.555 177.196 177.584 0.280 0.000 1.311 83 A CA -0.535 51.596 52.037 0.157 0.000 0.805 83 A CB 0.353 19.191 19.000 -0.269 0.000 1.144 83 A HN 0.764 nan 8.150 nan 0.000 0.486 84 E N 0.920 121.339 120.200 0.365 0.000 2.222 84 E HA 0.665 5.015 4.350 0.000 0.000 0.272 84 E C -1.199 175.669 176.600 0.448 0.000 0.982 84 E CA -0.594 55.945 56.400 0.231 0.000 0.842 84 E CB 1.934 31.645 29.700 0.020 0.000 1.144 84 E HN 0.737 nan 8.360 nan 0.000 0.397 85 Y N -1.639 118.776 120.300 0.192 0.000 2.641 85 Y HA 0.703 5.254 4.550 0.001 0.000 0.333 85 Y C -1.971 174.012 175.900 0.138 0.000 1.174 85 Y CA -1.283 56.931 58.100 0.189 0.000 1.057 85 Y CB 0.990 39.532 38.460 0.137 0.000 1.322 85 Y HN 0.514 nan 8.280 nan 0.000 0.457 86 A N 2.688 125.700 122.820 0.320 0.000 2.429 86 A HA 0.660 4.981 4.320 0.000 0.000 0.289 86 A C -1.846 175.950 177.584 0.354 0.000 1.043 86 A CA -0.807 51.366 52.037 0.227 0.000 0.722 86 A CB 0.933 20.029 19.000 0.160 0.000 1.243 86 A HN 0.830 nan 8.150 nan 0.000 0.415 87 L N 2.561 123.960 121.223 0.293 0.000 2.449 87 L HA 0.224 4.565 4.340 0.000 0.000 0.255 87 L C -0.143 176.832 176.870 0.175 0.000 1.167 87 L CA -0.588 54.394 54.840 0.238 0.000 1.090 87 L CB 0.107 42.289 42.059 0.204 0.000 1.385 87 L HN 0.785 nan 8.230 nan 0.000 0.411 88 D N 2.055 122.603 120.400 0.247 0.000 2.450 88 D HA -0.070 4.570 4.640 0.000 0.000 0.247 88 D C 1.361 177.701 176.300 0.067 0.000 1.162 88 D CA 0.079 54.195 54.000 0.194 0.000 0.879 88 D CB 1.043 42.078 40.800 0.391 0.000 1.163 88 D HN 0.441 nan 8.370 nan 0.000 0.472 89 Q N 3.601 123.319 119.800 -0.137 0.000 2.424 89 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 89 Q C 0.757 176.612 176.000 -0.242 0.000 0.933 89 Q CA 0.752 56.415 55.803 -0.234 0.000 0.929 89 Q CB -0.129 28.386 28.738 -0.373 0.000 1.037 89 Q HN 0.523 nan 8.270 nan 0.000 0.511 90 F N 2.154 122.155 119.950 0.086 0.000 2.220 90 F HA 0.027 4.554 4.527 -0.000 0.000 0.290 90 F C 2.639 178.490 175.800 0.085 0.000 1.080 90 F CA 1.328 59.371 58.000 0.072 0.000 1.318 90 F CB -0.381 38.654 39.000 0.059 0.000 1.063 90 F HN 0.211 nan 8.300 nan 0.000 0.498 91 S N -0.919 114.965 115.700 0.306 0.000 2.524 91 S HA 0.067 4.537 4.470 0.000 0.000 0.216 91 S C 0.799 175.492 174.600 0.154 0.000 0.987 91 S CA 0.424 58.763 58.200 0.233 0.000 0.909 91 S CB -0.618 62.770 63.200 0.312 0.000 0.781 91 S HN 0.398 nan 8.310 nan 0.000 0.521 92 N N 0.371 119.152 118.700 0.135 0.000 2.740 92 N HA -0.137 4.603 4.740 0.000 0.000 0.248 92 N C -1.034 174.508 175.510 0.055 0.000 1.062 92 N CA 0.604 53.701 53.050 0.078 0.000 0.704 92 N CB -1.997 36.522 38.487 0.053 0.000 0.968 92 N HN 0.674 nan 8.380 nan 0.000 0.547 93 L N -0.391 120.869 121.223 0.062 0.000 2.354 93 L HA 0.543 4.883 4.340 0.000 0.000 0.264 93 L C -0.352 176.456 176.870 -0.103 0.000 1.008 93 L CA -1.066 53.711 54.840 -0.104 0.000 0.819 93 L CB 1.621 43.476 42.059 -0.339 0.000 1.339 93 L HN -0.020 nan 8.230 nan 0.000 0.420 94 D N 1.581 121.908 120.400 -0.122 0.000 2.233 94 D HA 0.422 5.062 4.640 0.000 0.000 0.240 94 D C -1.039 175.238 176.300 -0.038 0.000 1.074 94 D CA 0.137 54.176 54.000 0.066 0.000 0.838 94 D CB 1.354 42.283 40.800 0.215 0.000 1.124 94 D HN 0.059 nan 8.370 nan 0.000 0.475 95 F N 3.381 123.475 119.950 0.240 0.000 2.426 95 F HA 0.479 5.006 4.527 0.000 0.000 0.348 95 F C 0.101 176.037 175.800 0.227 0.000 1.124 95 F CA -0.934 57.155 58.000 0.148 0.000 1.008 95 F CB 1.131 40.177 39.000 0.077 0.000 1.139 95 F HN 0.265 nan 8.300 nan 0.000 0.452 96 W N 2.643 123.993 121.300 0.084 0.000 3.075 96 W HA 0.696 5.356 4.660 -0.001 0.000 0.334 96 W C -1.898 174.647 176.519 0.043 0.000 1.243 96 W CA -1.439 55.890 57.345 -0.026 0.000 1.170 96 W CB 1.421 30.605 29.460 -0.461 0.000 1.452 96 W HN 0.611 nan 8.180 nan 0.000 0.572 97 D N -0.947 119.611 120.400 0.262 0.000 2.725 97 D HA 0.577 5.217 4.640 0.000 0.000 0.292 97 D C -1.891 174.678 176.300 0.448 0.000 1.288 97 D CA -0.796 53.367 54.000 0.271 0.000 0.784 97 D CB 1.658 42.672 40.800 0.358 0.000 1.308 97 D HN 0.299 nan 8.370 nan 0.000 0.429 98 I N 0.617 121.425 120.570 0.396 0.000 2.404 98 I HA 0.506 4.676 4.170 0.000 0.000 0.293 98 I C -0.604 175.694 176.117 0.302 0.000 0.992 98 I CA -0.697 60.823 61.300 0.367 0.000 1.149 98 I CB 1.787 39.986 38.000 0.332 0.000 1.315 98 I HN 0.406 nan 8.210 nan 0.000 0.446 99 S N 5.649 121.466 115.700 0.194 0.000 2.500 99 S HA 0.549 5.019 4.470 0.000 0.000 0.301 99 S C -0.200 174.448 174.600 0.080 0.000 1.092 99 S CA -0.440 57.829 58.200 0.115 0.000 1.030 99 S CB 1.376 64.522 63.200 -0.090 0.000 1.031 99 S HN 0.484 nan 8.310 nan 0.000 0.483 100 L N 5.476 126.735 121.223 0.061 0.000 2.906 100 L HA 0.386 4.726 4.340 0.000 0.000 0.255 100 L C 1.621 178.380 176.870 -0.184 0.000 1.166 100 L CA 0.537 55.356 54.840 -0.034 0.000 0.977 100 L CB 0.140 42.175 42.059 -0.039 0.000 1.313 100 L HN 0.622 nan 8.230 nan 0.000 0.549 101 V N -0.508 119.340 119.914 -0.111 0.000 2.469 101 V HA -0.216 3.904 4.120 0.000 0.000 0.251 101 V C 1.045 177.060 176.094 -0.130 0.000 1.064 101 V CA 1.649 63.883 62.300 -0.110 0.000 1.066 101 V CB -0.292 31.479 31.823 -0.088 0.000 0.667 101 V HN 0.370 nan 8.190 nan 0.000 0.461 102 D N -0.370 119.944 120.400 -0.143 0.000 2.491 102 D HA 0.449 5.089 4.640 0.000 0.000 0.228 102 D C 0.777 177.015 176.300 -0.103 0.000 1.183 102 D CA 1.017 54.934 54.000 -0.137 0.000 0.827 102 D CB 0.287 40.966 40.800 -0.202 0.000 0.989 102 D HN 0.490 nan 8.370 nan 0.000 0.494 103 G N 0.460 109.198 108.800 -0.103 0.000 2.627 103 G HA2 -0.108 3.852 3.960 0.000 0.000 0.214 103 G HA3 -0.108 3.852 3.960 0.000 0.000 0.214 103 G C -0.984 174.007 174.900 0.152 0.000 1.331 103 G CA -0.720 44.381 45.100 0.001 0.000 0.891 103 G HN 0.187 nan 8.290 nan 0.000 0.539 104 F N 1.544 121.562 119.950 0.113 0.000 2.591 104 F HA 0.686 5.214 4.527 0.001 0.000 0.309 104 F C 0.540 176.432 175.800 0.155 0.000 1.098 104 F CA -0.005 58.098 58.000 0.171 0.000 0.937 104 F CB 1.943 41.118 39.000 0.292 0.000 1.250 104 F HN 0.812 nan 8.300 nan 0.000 0.447 105 N N 3.714 122.123 118.700 -0.484 0.000 2.121 105 N HA 0.205 4.945 4.740 0.000 0.000 0.254 105 N C -0.781 174.490 175.510 -0.399 0.000 1.140 105 N CA 0.394 53.313 53.050 -0.218 0.000 0.785 105 N CB 1.047 39.497 38.487 -0.061 0.000 1.564 105 N HN 0.436 nan 8.380 nan 0.000 0.536 106 I N 2.414 122.595 120.570 -0.648 0.000 2.533 106 I HA 0.443 4.613 4.170 0.000 0.000 0.290 106 I C -2.640 173.263 176.117 -0.357 0.000 1.056 106 I CA -2.256 58.860 61.300 -0.307 0.000 1.057 106 I CB 2.960 40.904 38.000 -0.093 0.000 1.240 106 I HN -0.137 nan 8.210 nan 0.000 0.423 107 P HA 0.292 nan 4.420 nan 0.000 0.275 107 P C -1.206 176.245 177.300 0.253 0.000 1.228 107 P CA -0.245 63.043 63.100 0.312 0.000 0.786 107 P CB 1.209 33.147 31.700 0.397 0.000 0.927 108 M N -0.682 119.077 119.600 0.264 0.000 2.721 108 M HA 0.623 5.103 4.480 0.000 0.000 0.271 108 M C -1.483 174.933 176.300 0.194 0.000 1.259 108 M CA -0.523 54.894 55.300 0.194 0.000 0.835 108 M CB 1.948 34.636 32.600 0.146 0.000 1.689 108 M HN -0.035 nan 8.290 nan 0.000 0.470 109 T N 1.844 116.468 114.554 0.117 0.000 2.848 109 T HA 0.679 5.029 4.350 0.000 0.000 0.285 109 T C -1.996 172.743 174.700 0.066 0.000 0.995 109 T CA -0.263 61.909 62.100 0.120 0.000 0.970 109 T CB 1.135 70.114 68.868 0.185 0.000 0.976 109 T HN 0.474 nan 8.240 nan 0.000 0.441 110 F N 3.378 123.279 119.950 -0.080 0.000 2.449 110 F HA 0.779 5.307 4.527 0.001 0.000 0.342 110 F C -0.383 175.331 175.800 -0.143 0.000 1.127 110 F CA -1.636 56.322 58.000 -0.071 0.000 0.975 110 F CB 0.630 39.683 39.000 0.088 0.000 1.146 110 F HN 0.706 nan 8.300 nan 0.000 0.444 111 A N 6.750 129.702 122.820 0.220 0.000 2.572 111 A HA 0.818 5.138 4.320 0.000 0.000 0.295 111 A C -3.143 174.336 177.584 -0.176 0.000 1.072 111 A CA -1.724 50.267 52.037 -0.076 0.000 0.691 111 A CB 1.957 20.934 19.000 -0.039 0.000 1.291 111 A HN 0.421 nan 8.150 nan 0.000 0.404 112 P HA 0.257 nan 4.420 nan 0.000 0.280 112 P C 0.965 178.085 177.300 -0.300 0.000 1.244 112 P CA 0.006 62.834 63.100 -0.454 0.000 0.784 112 P CB 1.051 32.537 31.700 -0.356 0.000 0.913 113 T N -0.651 113.692 114.554 -0.351 0.000 3.035 113 T HA 0.009 4.359 4.350 0.000 0.000 0.268 113 T C 0.509 175.101 174.700 -0.180 0.000 1.109 113 T CA 0.908 62.875 62.100 -0.221 0.000 1.119 113 T CB -0.397 68.340 68.868 -0.217 0.000 0.900 113 T HN 0.301 nan 8.240 nan 0.000 0.503 114 K N 2.431 122.703 120.400 -0.214 0.000 2.920 114 K HA 0.303 4.623 4.320 0.000 0.000 0.175 114 K C -2.969 173.560 176.600 -0.117 0.000 1.099 114 K CA -1.805 54.395 56.287 -0.145 0.000 0.939 114 K CB 1.584 33.995 32.500 -0.148 0.000 1.148 114 K HN 0.248 nan 8.250 nan 0.000 0.613 115 P HA -0.049 nan 4.420 nan 0.000 0.265 115 P C -0.003 177.302 177.300 0.008 0.000 1.193 115 P CA 0.179 63.274 63.100 -0.008 0.000 0.765 115 P CB 1.088 32.812 31.700 0.040 0.000 0.823 116 S N 1.121 116.841 115.700 0.032 0.000 2.843 116 S HA 0.500 4.971 4.470 0.000 0.000 0.249 116 S C 0.735 175.368 174.600 0.055 0.000 1.047 116 S CA 0.030 58.246 58.200 0.028 0.000 1.042 116 S CB -0.679 62.527 63.200 0.009 0.000 0.936 116 S HN 0.923 nan 8.310 nan 0.000 0.531 117 G N 0.471 109.325 108.800 0.090 0.000 2.782 117 G HA2 0.311 4.271 3.960 0.000 0.000 0.228 117 G HA3 0.311 4.271 3.960 0.000 0.000 0.228 117 G C 0.604 175.583 174.900 0.132 0.000 1.372 117 G CA -0.262 44.902 45.100 0.107 0.000 0.862 117 G HN 1.958 nan 8.290 nan 0.000 0.547 118 G N -0.668 108.207 108.800 0.126 0.000 2.556 118 G HA2 -0.217 3.744 3.960 0.000 0.000 0.283 118 G HA3 -0.217 3.744 3.960 0.000 0.000 0.283 118 G C 0.804 175.820 174.900 0.192 0.000 1.177 118 G CA 1.131 46.299 45.100 0.114 0.000 0.978 118 G HN 1.536 nan 8.290 nan 0.000 0.554 119 K N -0.304 120.160 120.400 0.107 0.000 2.446 119 K HA 0.285 4.605 4.320 0.000 0.000 0.203 119 K C 0.464 177.082 176.600 0.030 0.000 1.027 119 K CA 0.333 56.666 56.287 0.077 0.000 1.166 119 K CB 0.348 32.795 32.500 -0.088 0.000 0.869 119 K HN 0.447 nan 8.250 nan 0.000 0.504 120 c N 2.997 121.670 118.600 0.122 0.000 2.138 120 c HA 0.268 4.838 4.570 0.000 0.000 0.398 120 c C -0.533 173.684 174.090 0.210 0.000 1.029 120 c CA -0.419 56.041 56.329 0.217 0.000 1.426 120 c CB -2.011 40.601 42.510 0.170 0.000 1.652 120 c HN 0.579 nan 8.230 nan 0.000 0.486 121 H N 1.323 120.569 119.070 0.294 0.000 3.017 121 H HA 0.691 5.247 4.556 0.000 0.000 0.346 121 H C -0.364 175.046 175.328 0.136 0.000 1.286 121 H CA -0.237 55.901 56.048 0.149 0.000 1.120 121 H CB 0.510 30.332 29.762 0.100 0.000 1.860 121 H HN 0.427 nan 8.280 nan 0.000 0.542 122 A N 1.338 124.302 122.820 0.240 0.000 2.520 122 A HA 0.478 4.799 4.320 0.000 0.000 0.235 122 A C 0.296 177.862 177.584 -0.030 0.000 1.065 122 A CA 0.329 52.396 52.037 0.051 0.000 0.764 122 A CB -0.737 18.253 19.000 -0.016 0.000 1.002 122 A HN 0.839 nan 8.150 nan 0.000 0.502 123 I N -0.934 119.469 120.570 -0.279 0.000 2.828 123 I HA 0.812 4.983 4.170 0.000 0.000 0.302 123 I C -0.838 175.008 176.117 -0.451 0.000 1.101 123 I CA -0.973 60.130 61.300 -0.328 0.000 1.031 123 I CB 2.242 39.983 38.000 -0.431 0.000 1.231 123 I HN 0.738 nan 8.210 nan 0.000 0.427 124 H N 2.682 121.812 119.070 0.100 0.000 2.894 124 H HA 0.684 5.240 4.556 0.000 0.000 0.368 124 H C -1.333 174.084 175.328 0.149 0.000 1.181 124 H CA -0.782 55.344 56.048 0.129 0.000 1.146 124 H CB 2.180 32.005 29.762 0.105 0.000 1.839 124 H HN 0.809 nan 8.280 nan 0.000 0.557 125 c N 2.415 121.212 118.600 0.328 0.000 3.430 125 c HA 0.275 4.845 4.570 0.000 0.000 0.268 125 c C 0.754 175.042 174.090 0.330 0.000 1.101 125 c CA 0.167 56.676 56.329 0.300 0.000 1.286 125 c CB -1.201 41.516 42.510 0.344 0.000 1.795 125 c HN 1.012 nan 8.230 nan 0.000 0.569 126 T N -0.057 114.638 114.554 0.234 0.000 3.085 126 T HA 0.486 4.836 4.350 0.000 0.000 0.264 126 T C 0.862 175.641 174.700 0.132 0.000 1.019 126 T CA 0.582 62.807 62.100 0.208 0.000 0.910 126 T CB 0.218 69.170 68.868 0.139 0.000 1.059 126 T HN 1.043 nan 8.240 nan 0.000 0.542 127 A N 1.881 124.735 122.820 0.057 0.000 2.448 127 A HA 0.260 4.580 4.320 0.000 0.000 0.239 127 A C 0.654 178.195 177.584 -0.071 0.000 1.080 127 A CA -0.366 51.647 52.037 -0.040 0.000 0.779 127 A CB -0.298 18.627 19.000 -0.126 0.000 1.026 127 A HN 0.614 nan 8.150 nan 0.000 0.499 128 N N 1.582 120.247 118.700 -0.058 0.000 3.178 128 N HA 0.131 4.871 4.740 0.000 0.000 0.300 128 N C 0.735 176.187 175.510 -0.097 0.000 1.242 128 N CA -0.276 52.759 53.050 -0.026 0.000 1.192 128 N CB -0.349 38.147 38.487 0.016 0.000 1.463 128 N HN 0.663 nan 8.380 nan 0.000 0.539 129 I N 0.898 121.283 120.570 -0.308 0.000 2.226 129 I HA -0.273 3.897 4.170 0.000 0.000 0.245 129 I C 1.770 177.857 176.117 -0.049 0.000 1.100 129 I CA 0.751 61.842 61.300 -0.348 0.000 1.374 129 I CB -0.145 37.269 38.000 -0.977 0.000 1.057 129 I HN 0.460 nan 8.210 nan 0.000 0.413 130 N N 1.055 119.788 118.700 0.053 0.000 2.244 130 N HA -0.106 4.634 4.740 0.000 0.000 0.183 130 N C 1.852 177.415 175.510 0.089 0.000 1.016 130 N CA 1.508 54.651 53.050 0.155 0.000 0.866 130 N CB -0.521 38.103 38.487 0.229 0.000 0.980 130 N HN 0.418 nan 8.380 nan 0.000 0.430 131 G N 0.600 109.442 108.800 0.070 0.000 2.430 131 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 131 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 131 G C 1.090 176.017 174.900 0.044 0.000 1.146 131 G CA 0.246 45.377 45.100 0.052 0.000 0.793 131 G HN 0.365 nan 8.290 nan 0.000 0.537 132 E N -0.811 119.433 120.200 0.074 0.000 2.501 132 E HA 0.146 4.496 4.350 0.000 0.000 0.201 132 E C 0.141 176.767 176.600 0.044 0.000 1.016 132 E CA -0.637 55.824 56.400 0.101 0.000 0.920 132 E CB 0.488 30.290 29.700 0.170 0.000 1.023 132 E HN 0.196 nan 8.360 nan 0.000 0.474 133 c N 3.347 121.940 118.600 -0.011 0.000 2.590 133 c HA 0.081 4.651 4.570 0.000 0.000 0.411 133 c C -1.949 171.931 174.090 -0.350 0.000 1.420 133 c CA -1.450 54.731 56.329 -0.247 0.000 1.643 133 c CB -0.381 42.091 42.510 -0.063 0.000 2.528 133 c HN 0.132 nan 8.230 nan 0.000 0.606 134 P HA 0.059 nan 4.420 nan 0.000 0.265 134 P C 0.586 177.771 177.300 -0.192 0.000 1.187 134 P CA 0.391 63.269 63.100 -0.370 0.000 0.766 134 P CB 0.381 31.827 31.700 -0.423 0.000 0.820 135 R N 2.943 123.374 120.500 -0.114 0.000 2.127 135 R HA -0.158 4.182 4.340 0.000 0.000 0.238 135 R C 1.820 178.092 176.300 -0.048 0.000 1.134 135 R CA 1.712 57.773 56.100 -0.064 0.000 0.975 135 R CB -0.893 29.384 30.300 -0.038 0.000 0.865 135 R HN 0.499 nan 8.270 nan 0.000 0.447 136 A N 0.906 123.706 122.820 -0.032 0.000 2.066 136 A HA -0.014 4.306 4.320 0.000 0.000 0.218 136 A C 1.952 179.473 177.584 -0.105 0.000 1.157 136 A CA 0.877 52.912 52.037 -0.003 0.000 0.670 136 A CB -0.085 19.009 19.000 0.157 0.000 0.804 136 A HN 0.187 nan 8.150 nan 0.000 0.453 137 L N -1.433 119.720 121.223 -0.116 0.000 2.638 137 L HA 0.178 4.518 4.340 0.000 0.000 0.232 137 L C 0.857 177.690 176.870 -0.062 0.000 1.099 137 L CA -0.163 54.602 54.840 -0.124 0.000 0.883 137 L CB -0.021 41.986 42.059 -0.087 0.000 1.136 137 L HN 0.173 nan 8.230 nan 0.000 0.492 138 K N 2.095 122.460 120.400 -0.057 0.000 2.368 138 K HA 0.335 4.656 4.320 0.000 0.000 0.282 138 K C -0.515 176.078 176.600 -0.013 0.000 1.035 138 K CA -0.125 56.150 56.287 -0.021 0.000 0.973 138 K CB 0.870 33.353 32.500 -0.029 0.000 0.957 138 K HN -0.011 nan 8.250 nan 0.000 0.474 139 V N 1.203 121.123 119.914 0.011 0.000 3.160 139 V HA 0.618 4.738 4.120 0.000 0.000 0.310 139 V C -2.740 173.363 176.094 0.015 0.000 1.181 139 V CA -2.791 59.512 62.300 0.005 0.000 1.047 139 V CB 1.390 33.214 31.823 0.001 0.000 1.068 139 V HN 0.681 nan 8.190 nan 0.000 0.441 140 P HA 0.360 nan 4.420 nan 0.000 0.265 140 P C 0.916 178.220 177.300 0.006 0.000 1.222 140 P CA 1.785 64.885 63.100 -0.000 0.000 0.767 140 P CB 0.528 32.221 31.700 -0.013 0.000 0.801 141 G N 2.165 110.972 108.800 0.012 0.000 2.179 141 G HA2 -0.074 3.886 3.960 0.000 0.000 0.260 141 G HA3 -0.074 3.886 3.960 0.000 0.000 0.260 141 G C 0.421 175.359 174.900 0.064 0.000 0.977 141 G CA -0.164 44.943 45.100 0.013 0.000 0.641 141 G HN 0.951 nan 8.290 nan 0.000 0.533 142 G N -2.241 106.617 108.800 0.096 0.000 2.682 142 G HA2 0.577 4.537 3.960 0.000 0.000 0.303 142 G HA3 0.577 4.537 3.960 0.000 0.000 0.303 142 G C -1.150 173.867 174.900 0.195 0.000 1.341 142 G CA 0.345 45.549 45.100 0.173 0.000 0.784 142 G HN 1.402 nan 8.290 nan 0.000 0.497 143 c N 0.631 119.400 118.600 0.281 0.000 2.442 143 c HA 0.632 5.202 4.570 0.000 0.000 0.335 143 c C 0.084 174.350 174.090 0.294 0.000 1.134 143 c CA -0.935 55.555 56.329 0.269 0.000 1.344 143 c CB -0.811 41.906 42.510 0.345 0.000 1.956 143 c HN 0.729 nan 8.230 nan 0.000 0.438 144 N N 3.334 122.129 118.700 0.157 0.000 2.444 144 N HA 0.159 4.900 4.740 0.000 0.000 0.255 144 N C -0.257 175.330 175.510 0.129 0.000 1.255 144 N CA 0.033 53.134 53.050 0.085 0.000 0.933 144 N CB 0.518 38.989 38.487 -0.027 0.000 1.143 144 N HN 0.788 nan 8.380 nan 0.000 0.453 145 N N 1.574 120.261 118.700 -0.021 0.000 2.518 145 N HA 0.145 4.885 4.740 0.000 0.000 0.283 145 N C -1.794 173.649 175.510 -0.112 0.000 1.119 145 N CA -1.906 51.082 53.050 -0.102 0.000 0.983 145 N CB 1.208 39.558 38.487 -0.228 0.000 1.139 145 N HN 0.330 nan 8.380 nan 0.000 0.465 146 P HA -0.197 nan 4.420 nan 0.000 0.218 146 P C 1.634 178.734 177.300 -0.333 0.000 1.152 146 P CA 1.116 63.953 63.100 -0.437 0.000 0.857 146 P CB -0.076 31.110 31.700 -0.856 0.000 0.787 147 c N -0.641 117.907 118.600 -0.087 0.000 2.425 147 c HA -0.087 4.483 4.570 0.000 0.000 0.277 147 c C 2.771 176.885 174.090 0.040 0.000 1.280 147 c CA 1.844 58.239 56.329 0.111 0.000 1.744 147 c CB -1.890 40.705 42.510 0.140 0.000 1.989 147 c HN 0.225 nan 8.230 nan 0.000 0.491 148 T N 0.384 114.912 114.554 -0.043 0.000 2.770 148 T HA -0.092 4.258 4.350 0.000 0.000 0.263 148 T C 1.817 176.453 174.700 -0.106 0.000 1.039 148 T CA 2.310 64.376 62.100 -0.057 0.000 1.142 148 T CB -0.544 68.281 68.868 -0.071 0.000 0.868 148 T HN 0.664 nan 8.240 nan 0.000 0.435 149 T N 1.643 116.051 114.554 -0.244 0.000 2.668 149 T HA -0.002 4.349 4.350 0.000 0.000 0.262 149 T C 1.532 176.004 174.700 -0.380 0.000 1.045 149 T CA 1.247 63.082 62.100 -0.440 0.000 1.152 149 T CB -0.387 67.973 68.868 -0.847 0.000 0.864 149 T HN 0.289 nan 8.240 nan 0.000 0.419 150 F N 0.951 120.916 119.950 0.025 0.000 2.374 150 F HA 0.433 4.961 4.527 0.001 0.000 0.291 150 F C 1.879 177.774 175.800 0.158 0.000 1.084 150 F CA 0.115 58.185 58.000 0.118 0.000 1.413 150 F CB -0.914 38.225 39.000 0.233 0.000 1.099 150 F HN 0.416 nan 8.300 nan 0.000 0.534 151 G N -0.214 108.791 108.800 0.341 0.000 2.782 151 G HA2 0.354 4.314 3.960 0.000 0.000 0.228 151 G HA3 0.354 4.314 3.960 0.000 0.000 0.228 151 G C 0.101 175.167 174.900 0.276 0.000 1.372 151 G CA -0.285 44.965 45.100 0.250 0.000 0.862 151 G HN 1.364 nan 8.290 nan 0.000 0.547 152 G N -2.020 106.877 108.800 0.161 0.000 2.692 152 G HA2 0.326 4.286 3.960 0.000 0.000 0.686 152 G HA3 0.326 4.286 3.960 0.000 0.000 0.686 152 G C 0.503 175.443 174.900 0.066 0.000 1.243 152 G CA 0.898 46.054 45.100 0.093 0.000 0.782 152 G HN 2.295 nan 8.290 nan 0.000 0.625 153 Q N 0.427 120.239 119.800 0.020 0.000 2.096 153 Q HA -0.239 4.102 4.340 0.000 0.000 0.208 153 Q C 2.577 178.567 176.000 -0.018 0.000 0.993 153 Q CA 3.236 59.046 55.803 0.012 0.000 0.862 153 Q CB -0.422 28.312 28.738 -0.007 0.000 0.915 153 Q HN 0.912 nan 8.270 nan 0.000 0.416 154 Q N -1.674 118.051 119.800 -0.125 0.000 2.096 154 Q HA -0.251 4.090 4.340 0.000 0.000 0.208 154 Q C 1.200 177.078 176.000 -0.203 0.000 0.993 154 Q CA 2.168 57.808 55.803 -0.272 0.000 0.862 154 Q CB -0.204 28.202 28.738 -0.554 0.000 0.915 154 Q HN 0.624 nan 8.270 nan 0.000 0.416 155 Y N -1.769 118.577 120.300 0.076 0.000 2.500 155 Y HA 0.099 4.649 4.550 -0.000 0.000 0.284 155 Y C 2.196 178.169 175.900 0.122 0.000 1.118 155 Y CA -0.029 58.135 58.100 0.108 0.000 1.241 155 Y CB 0.024 38.573 38.460 0.149 0.000 1.171 155 Y HN 0.230 nan 8.280 nan 0.000 0.540 156 c N -1.941 116.812 118.600 0.255 0.000 2.673 156 c HA 0.185 4.755 4.570 0.000 0.000 0.264 156 c C 1.117 175.294 174.090 0.146 0.000 1.304 156 c CA -0.518 55.920 56.329 0.181 0.000 1.727 156 c CB -1.356 41.239 42.510 0.142 0.000 1.932 156 c HN 0.671 nan 8.230 nan 0.000 0.563 157 c N 2.325 121.006 118.600 0.134 0.000 4.235 157 c HA -0.175 4.396 4.570 0.000 0.000 0.301 157 c C 1.904 176.043 174.090 0.082 0.000 1.409 157 c CA 1.152 57.550 56.329 0.114 0.000 2.024 157 c CB -3.360 39.250 42.510 0.166 0.000 1.286 157 c HN 0.823 nan 8.230 nan 0.000 0.746 158 T N -2.898 111.697 114.554 0.068 0.000 2.942 158 T HA -0.103 4.247 4.350 0.000 0.000 0.265 158 T C 1.356 176.079 174.700 0.038 0.000 1.062 158 T CA 1.637 63.768 62.100 0.052 0.000 1.139 158 T CB -0.047 68.852 68.868 0.051 0.000 0.883 158 T HN 0.774 nan 8.240 nan 0.000 0.468 159 Q N 0.756 120.576 119.800 0.033 0.000 2.376 159 Q HA 0.471 4.811 4.340 0.000 0.000 0.206 159 Q C 1.076 177.090 176.000 0.022 0.000 0.921 159 Q CA 0.333 56.150 55.803 0.023 0.000 0.911 159 Q CB 0.568 29.315 28.738 0.016 0.000 1.032 159 Q HN 0.705 nan 8.270 nan 0.000 0.510 160 G N 0.704 109.521 108.800 0.030 0.000 2.323 160 G HA2 0.090 4.050 3.960 0.000 0.000 0.291 160 G HA3 0.090 4.050 3.960 0.000 0.000 0.291 160 G C -3.015 171.910 174.900 0.041 0.000 1.278 160 G CA -1.157 43.960 45.100 0.029 0.000 0.860 160 G HN -0.231 nan 8.290 nan 0.000 0.504 161 P HA 0.322 nan 4.420 nan 0.000 0.263 161 P C 0.363 177.697 177.300 0.056 0.000 1.175 161 P CA 0.487 63.619 63.100 0.053 0.000 0.761 161 P CB 0.234 31.957 31.700 0.038 0.000 0.794 162 c N 1.209 119.865 118.600 0.093 0.000 3.213 162 c HA 0.990 5.560 4.570 0.000 0.000 0.319 162 c C 0.247 174.382 174.090 0.075 0.000 1.386 162 c CA -0.323 56.047 56.329 0.068 0.000 1.494 162 c CB 1.676 44.242 42.510 0.094 0.000 1.905 162 c HN 0.666 nan 8.230 nan 0.000 0.456 163 G N -0.149 108.605 108.800 -0.077 0.000 3.015 163 G HA2 0.857 4.818 3.960 0.000 0.000 0.281 163 G HA3 0.857 4.818 3.960 0.000 0.000 0.281 163 G C -3.133 171.406 174.900 -0.602 0.000 1.386 163 G CA -1.188 43.801 45.100 -0.186 0.000 0.959 163 G HN 0.822 nan 8.290 nan 0.000 0.522 164 P HA 0.284 nan 4.420 nan 0.000 0.272 164 P C -0.162 177.001 177.300 -0.229 0.000 1.230 164 P CA 0.183 62.944 63.100 -0.564 0.000 0.788 164 P CB 1.222 32.814 31.700 -0.181 0.000 0.949 165 T N -3.505 111.002 114.554 -0.078 0.000 2.887 165 T HA 0.271 4.621 4.350 0.000 0.000 0.292 165 T C 1.031 175.802 174.700 0.119 0.000 1.087 165 T CA -0.600 61.535 62.100 0.059 0.000 1.009 165 T CB 1.708 70.714 68.868 0.230 0.000 1.203 165 T HN 0.357 nan 8.240 nan 0.000 0.518 166 E N -0.167 120.109 120.200 0.127 0.000 2.118 166 E HA -0.040 4.310 4.350 0.000 0.000 0.195 166 E C 1.760 178.464 176.600 0.174 0.000 0.992 166 E CA 1.120 57.594 56.400 0.124 0.000 0.804 166 E CB -0.293 29.462 29.700 0.092 0.000 0.741 166 E HN 0.634 nan 8.360 nan 0.000 0.458 167 L N 0.125 121.477 121.223 0.216 0.000 2.179 167 L HA -0.092 4.248 4.340 0.000 0.000 0.208 167 L C 2.597 179.694 176.870 0.378 0.000 1.096 167 L CA 1.058 56.037 54.840 0.232 0.000 0.779 167 L CB -0.331 41.830 42.059 0.171 0.000 0.922 167 L HN 0.235 nan 8.230 nan 0.000 0.443 168 S N -0.225 115.685 115.700 0.349 0.000 2.387 168 S HA -0.163 4.307 4.470 0.000 0.000 0.226 168 S C 1.882 176.722 174.600 0.400 0.000 1.026 168 S CA 0.634 59.089 58.200 0.424 0.000 0.972 168 S CB -0.220 63.150 63.200 0.283 0.000 0.814 168 S HN 0.318 nan 8.310 nan 0.000 0.477 169 K N 0.242 120.798 120.400 0.259 0.000 2.360 169 K HA 0.007 4.327 4.320 0.000 0.000 0.201 169 K C 1.600 178.296 176.600 0.159 0.000 1.046 169 K CA 1.137 57.534 56.287 0.185 0.000 0.945 169 K CB -0.376 32.199 32.500 0.124 0.000 0.750 169 K HN 0.532 nan 8.250 nan 0.000 0.464 170 F N 0.421 120.399 119.950 0.047 0.000 2.186 170 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 170 F C 1.337 177.017 175.800 -0.200 0.000 1.090 170 F CA 1.305 59.224 58.000 -0.135 0.000 1.307 170 F CB -0.046 38.773 39.000 -0.302 0.000 1.019 170 F HN -0.133 nan 8.300 nan 0.000 0.489 171 F N 0.245 120.138 119.950 -0.094 0.000 2.179 171 F HA 0.068 4.596 4.527 0.001 0.000 0.292 171 F C 2.334 178.073 175.800 -0.102 0.000 1.089 171 F CA 0.942 58.844 58.000 -0.163 0.000 1.295 171 F CB -0.844 38.197 39.000 0.067 0.000 1.041 171 F HN -0.227 nan 8.300 nan 0.000 0.487 172 K N 1.083 121.606 120.400 0.205 0.000 2.103 172 K HA -0.176 4.144 4.320 0.000 0.000 0.207 172 K C 1.891 178.516 176.600 0.042 0.000 1.048 172 K CA 1.366 57.732 56.287 0.132 0.000 0.930 172 K CB -0.229 32.363 32.500 0.153 0.000 0.716 172 K HN -0.051 nan 8.250 nan 0.000 0.444 173 K N -0.062 120.327 120.400 -0.018 0.000 2.032 173 K HA -0.087 4.233 4.320 0.000 0.000 0.209 173 K C 2.005 178.544 176.600 -0.101 0.000 1.048 173 K CA 1.778 58.026 56.287 -0.065 0.000 0.927 173 K CB 0.001 32.435 32.500 -0.110 0.000 0.712 173 K HN 0.099 nan 8.250 nan 0.000 0.441 174 R N -1.709 118.674 120.500 -0.195 0.000 2.210 174 R HA 0.142 4.482 4.340 0.000 0.000 0.203 174 R C 0.101 176.361 176.300 -0.066 0.000 1.010 174 R CA 0.500 56.488 56.100 -0.187 0.000 1.008 174 R CB 0.424 30.497 30.300 -0.379 0.000 0.923 174 R HN 0.078 nan 8.270 nan 0.000 0.469 175 c N 1.615 120.215 118.600 0.001 0.000 3.328 175 c HA 0.256 4.826 4.570 0.000 0.000 0.230 175 c C -1.493 172.661 174.090 0.107 0.000 1.232 175 c CA -1.389 54.992 56.329 0.087 0.000 1.431 175 c CB 1.392 43.992 42.510 0.150 0.000 1.818 175 c HN 0.255 nan 8.230 nan 0.000 0.484 176 P HA -0.165 nan 4.420 nan 0.000 0.217 176 P C 0.722 178.093 177.300 0.119 0.000 1.148 176 P CA 1.695 64.850 63.100 0.091 0.000 0.828 176 P CB 0.354 32.101 31.700 0.078 0.000 0.783 177 D N -0.532 119.964 120.400 0.160 0.000 2.355 177 D HA 0.146 4.786 4.640 0.000 0.000 0.218 177 D C 1.069 177.506 176.300 0.228 0.000 1.004 177 D CA 0.305 54.445 54.000 0.234 0.000 0.880 177 D CB 0.256 41.179 40.800 0.205 0.000 0.911 177 D HN 0.191 nan 8.370 nan 0.000 0.528 178 A N 0.080 123.008 122.820 0.181 0.000 2.269 178 A HA 0.403 4.723 4.320 0.000 0.000 0.319 178 A C -0.783 176.890 177.584 0.149 0.000 1.110 178 A CA -0.498 51.664 52.037 0.210 0.000 0.847 178 A CB 0.508 19.650 19.000 0.237 0.000 1.161 178 A HN -0.041 nan 8.150 nan 0.000 0.497 179 Y N 1.193 121.527 120.300 0.057 0.000 2.465 179 Y HA 0.125 4.676 4.550 0.002 0.000 0.331 179 Y C 1.835 177.735 175.900 0.001 0.000 1.102 179 Y CA 1.191 59.280 58.100 -0.018 0.000 1.358 179 Y CB 1.008 39.431 38.460 -0.062 0.000 1.213 179 Y HN 0.763 nan 8.280 nan 0.000 0.525 180 S N 3.005 118.791 115.700 0.143 0.000 2.475 180 S HA 0.096 4.567 4.470 0.000 0.000 0.224 180 S C -0.373 174.386 174.600 0.265 0.000 1.042 180 S CA 0.247 58.574 58.200 0.212 0.000 0.935 180 S CB -0.052 63.350 63.200 0.338 0.000 0.801 180 S HN 0.614 nan 8.310 nan 0.000 0.509 181 Y N -2.391 117.987 120.300 0.130 0.000 2.625 181 Y HA 0.705 5.255 4.550 -0.000 0.000 0.338 181 Y C -2.910 173.100 175.900 0.182 0.000 1.123 181 Y CA -2.662 55.515 58.100 0.128 0.000 1.046 181 Y CB 0.140 38.684 38.460 0.140 0.000 1.299 181 Y HN -0.267 nan 8.280 nan 0.000 0.464 182 P HA -0.215 nan 4.420 nan 0.000 0.219 182 P C 0.212 177.490 177.300 -0.037 0.000 1.158 182 P CA 2.548 65.677 63.100 0.049 0.000 0.895 182 P CB 0.159 31.935 31.700 0.127 0.000 0.792 183 Q N -1.616 118.066 119.800 -0.196 0.000 2.237 183 Q HA 0.055 4.395 4.340 0.000 0.000 0.252 183 Q C 0.067 175.756 176.000 -0.518 0.000 0.877 183 Q CA -0.134 55.562 55.803 -0.179 0.000 1.011 183 Q CB -0.188 28.619 28.738 0.115 0.000 1.118 183 Q HN 0.103 nan 8.270 nan 0.000 0.458 184 D N 0.649 120.511 120.400 -0.896 0.000 2.676 184 D HA -0.021 4.619 4.640 0.000 0.000 0.239 184 D C 0.470 176.337 176.300 -0.721 0.000 1.213 184 D CA 0.155 53.660 54.000 -0.825 0.000 0.835 184 D CB 0.210 40.505 40.800 -0.842 0.000 1.009 184 D HN 0.177 nan 8.370 nan 0.000 0.479 185 D N 0.290 120.440 120.400 -0.416 0.000 2.084 185 D HA -0.131 4.509 4.640 0.000 0.000 0.194 185 D C -0.691 175.410 176.300 -0.332 0.000 0.990 185 D CA 1.020 54.824 54.000 -0.327 0.000 0.826 185 D CB -1.034 39.728 40.800 -0.063 0.000 0.971 185 D HN 0.342 nan 8.370 nan 0.000 0.453 186 P HA -0.149 nan 4.420 nan 0.000 0.217 186 P C 1.282 178.424 177.300 -0.263 0.000 1.162 186 P CA 2.260 65.241 63.100 -0.198 0.000 0.901 186 P CB -0.180 31.445 31.700 -0.124 0.000 0.793 187 T N -6.157 108.233 114.554 -0.273 0.000 3.223 187 T HA 0.296 4.646 4.350 0.000 0.000 0.259 187 T C 0.904 175.412 174.700 -0.319 0.000 1.015 187 T CA -0.079 61.865 62.100 -0.260 0.000 0.908 187 T CB -0.483 68.307 68.868 -0.129 0.000 1.054 187 T HN -0.119 nan 8.240 nan 0.000 0.567 188 S N 0.225 115.635 115.700 -0.483 0.000 2.733 188 S HA 0.235 4.705 4.470 0.000 0.000 0.247 188 S C 0.312 174.729 174.600 -0.305 0.000 1.043 188 S CA -0.392 57.544 58.200 -0.439 0.000 1.066 188 S CB 0.799 63.366 63.200 -1.054 0.000 1.045 188 S HN 0.494 nan 8.310 nan 0.000 0.586 189 T N 2.683 116.936 114.554 -0.501 0.000 2.795 189 T HA 0.654 5.005 4.350 0.000 0.000 0.282 189 T C -1.007 173.191 174.700 -0.836 0.000 0.980 189 T CA -0.005 61.875 62.100 -0.366 0.000 1.012 189 T CB 0.435 69.211 68.868 -0.154 0.000 0.936 189 T HN 0.042 nan 8.240 nan 0.000 0.457 190 F N 1.611 121.177 119.950 -0.639 0.000 2.563 190 F HA 0.678 5.205 4.527 -0.000 0.000 0.316 190 F C 0.743 175.983 175.800 -0.933 0.000 1.076 190 F CA -0.821 56.607 58.000 -0.953 0.000 0.921 190 F CB 2.312 40.299 39.000 -1.688 0.000 1.209 190 F HN 0.525 nan 8.300 nan 0.000 0.462 191 T N -1.515 112.840 114.554 -0.331 0.000 2.896 191 T HA 0.809 5.159 4.350 0.000 0.000 0.297 191 T C -1.261 173.526 174.700 0.146 0.000 1.108 191 T CA -0.755 61.261 62.100 -0.140 0.000 1.004 191 T CB 1.464 70.105 68.868 -0.378 0.000 1.159 191 T HN 0.696 nan 8.240 nan 0.000 0.499 192 c N 1.655 120.366 118.600 0.184 0.000 2.994 192 c HA 0.708 5.279 4.570 0.000 0.000 0.305 192 c C -2.711 171.404 174.090 0.041 0.000 1.251 192 c CA -1.405 55.016 56.329 0.152 0.000 1.478 192 c CB 1.879 44.524 42.510 0.225 0.000 1.922 192 c HN 0.733 nan 8.230 nan 0.000 0.472 193 P HA 0.202 nan 4.420 nan 0.000 0.271 193 P C 0.115 177.420 177.300 0.008 0.000 1.226 193 P CA 0.681 63.779 63.100 -0.004 0.000 0.765 193 P CB 0.318 32.015 31.700 -0.006 0.000 0.835 194 G N 2.667 111.476 108.800 0.016 0.000 2.353 194 G HA2 0.304 4.264 3.960 0.000 0.000 0.239 194 G HA3 0.304 4.264 3.960 0.000 0.000 0.239 194 G C 1.121 176.027 174.900 0.011 0.000 1.295 194 G CA 0.327 45.447 45.100 0.034 0.000 0.884 194 G HN 0.839 nan 8.290 nan 0.000 0.537 195 G N 0.691 109.493 108.800 0.003 0.000 2.205 195 G HA2 -0.290 3.670 3.960 0.000 0.000 0.261 195 G HA3 -0.290 3.670 3.960 0.000 0.000 0.261 195 G C 1.592 176.464 174.900 -0.047 0.000 0.980 195 G CA 1.200 46.287 45.100 -0.021 0.000 0.632 195 G HN 1.946 nan 8.290 nan 0.000 0.533 196 S N -1.475 114.192 115.700 -0.056 0.000 2.548 196 S HA 0.520 4.990 4.470 0.000 0.000 0.215 196 S C 0.713 175.236 174.600 -0.129 0.000 0.976 196 S CA 1.427 59.583 58.200 -0.074 0.000 0.908 196 S CB 0.733 63.902 63.200 -0.052 0.000 0.781 196 S HN 1.430 nan 8.310 nan 0.000 0.519 197 T N 0.024 114.460 114.554 -0.197 0.000 2.769 197 T HA 0.503 4.853 4.350 0.000 0.000 0.306 197 T C -1.833 172.568 174.700 -0.498 0.000 1.400 197 T CA -0.783 61.113 62.100 -0.341 0.000 1.007 197 T CB 1.474 70.082 68.868 -0.434 0.000 1.392 197 T HN 0.366 nan 8.240 nan 0.000 0.500 198 N N -0.451 117.900 118.700 -0.581 0.000 2.619 198 N HA 0.732 5.473 4.740 0.000 0.000 0.294 198 N C -1.759 173.198 175.510 -0.922 0.000 1.279 198 N CA -0.658 52.052 53.050 -0.566 0.000 0.867 198 N CB 1.306 39.619 38.487 -0.290 0.000 1.329 198 N HN 0.462 nan 8.380 nan 0.000 0.557 199 Y N -0.214 119.938 120.300 -0.246 0.000 2.512 199 Y HA 0.523 5.074 4.550 0.001 0.000 0.348 199 Y C -0.326 175.449 175.900 -0.208 0.000 0.990 199 Y CA -0.755 57.197 58.100 -0.247 0.000 1.033 199 Y CB 1.746 40.056 38.460 -0.249 0.000 1.259 199 Y HN 0.107 nan 8.280 nan 0.000 0.461 200 R N 1.606 122.098 120.500 -0.012 0.000 2.502 200 R HA 0.668 5.008 4.340 0.000 0.000 0.300 200 R C -1.919 174.285 176.300 -0.159 0.000 0.984 200 R CA -0.825 55.212 56.100 -0.105 0.000 0.882 200 R CB 2.108 32.347 30.300 -0.102 0.000 1.180 200 R HN 0.477 nan 8.270 nan 0.000 0.444 201 V N 4.522 124.244 119.914 -0.319 0.000 2.357 201 V HA 0.345 4.465 4.120 0.000 0.000 0.284 201 V C -0.213 175.593 176.094 -0.480 0.000 1.018 201 V CA -0.756 61.252 62.300 -0.488 0.000 0.841 201 V CB 1.596 33.015 31.823 -0.672 0.000 0.991 201 V HN 0.505 nan 8.190 nan 0.000 0.437 202 V N 5.359 125.042 119.914 -0.384 0.000 2.540 202 V HA 0.690 4.810 4.120 0.000 0.000 0.302 202 V C -0.999 174.920 176.094 -0.291 0.000 1.035 202 V CA -0.489 61.609 62.300 -0.336 0.000 0.873 202 V CB 1.628 33.372 31.823 -0.131 0.000 0.992 202 V HN 0.544 nan 8.190 nan 0.000 0.428 203 F N 4.123 124.052 119.950 -0.035 0.000 2.410 203 F HA 0.566 5.093 4.527 0.000 0.000 0.348 203 F C 1.155 176.930 175.800 -0.042 0.000 1.106 203 F CA -0.501 57.478 58.000 -0.036 0.000 1.163 203 F CB 0.399 39.359 39.000 -0.067 0.000 1.129 203 F HN 0.858 nan 8.300 nan 0.000 0.516 204 c N 4.080 122.796 118.600 0.195 0.000 3.873 204 c HA -0.136 4.434 4.570 0.000 0.000 0.302 204 c C -0.737 173.403 174.090 0.084 0.000 1.266 204 c CA -0.730 55.671 56.329 0.119 0.000 2.185 204 c CB -2.216 40.314 42.510 0.034 0.000 1.380 204 c HN 0.698 nan 8.230 nan 0.000 0.623 205 P HA -0.164 nan 4.420 nan 0.000 0.219 205 P C 0.721 178.053 177.300 0.053 0.000 1.146 205 P CA 1.685 64.832 63.100 0.078 0.000 0.808 205 P CB -0.002 31.778 31.700 0.132 0.000 0.779 206 N N -0.570 118.166 118.700 0.060 0.000 2.268 206 N HA 0.242 4.982 4.740 0.000 0.000 0.204 206 N C 0.789 176.322 175.510 0.039 0.000 1.124 206 N CA 0.106 53.180 53.050 0.040 0.000 0.838 206 N CB 0.188 38.700 38.487 0.042 0.000 0.994 206 N HN 0.130 nan 8.380 nan 0.000 0.489 207 G N 0.000 108.821 108.800 0.035 0.000 5.446 207 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 207 G CA 0.000 45.112 45.100 0.021 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925