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 2c9t_1_C DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.036 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.024 0.000 1.108 2 A N 2.180 124.979 122.820 -0.035 0.000 1.865 2 A HA -0.184 4.137 4.320 0.001 0.000 0.217 2 A C 1.906 179.466 177.584 -0.041 0.000 1.191 2 A CA 2.140 54.156 52.037 -0.035 0.000 0.623 2 A CB -0.805 18.181 19.000 -0.024 0.000 0.826 2 A HN 0.456 nan 8.150 nan 0.000 0.444 3 N N -0.501 118.180 118.700 -0.032 0.000 2.244 3 N HA -0.095 4.645 4.740 0.001 0.000 0.183 3 N C 1.567 177.033 175.510 -0.074 0.000 1.016 3 N CA 1.315 54.358 53.050 -0.012 0.000 0.866 3 N CB -0.438 38.059 38.487 0.016 0.000 0.980 3 N HN 0.418 nan 8.380 nan 0.000 0.430 4 L N 1.019 122.163 121.223 -0.132 0.000 2.072 4 L HA 0.066 4.406 4.340 0.001 0.000 0.205 4 L C 2.089 178.770 176.870 -0.316 0.000 1.079 4 L CA 1.306 55.983 54.840 -0.270 0.000 0.752 4 L CB -0.616 41.320 42.059 -0.205 0.000 0.906 4 L HN 0.056 nan 8.230 nan 0.000 0.436 5 M N -0.995 118.492 119.600 -0.188 0.000 2.106 5 M HA -0.266 4.215 4.480 0.001 0.000 0.259 5 M C 2.490 178.692 176.300 -0.164 0.000 1.068 5 M CA 1.846 57.053 55.300 -0.154 0.000 1.100 5 M CB -0.392 32.157 32.600 -0.085 0.000 1.351 5 M HN 0.212 nan 8.290 nan 0.000 0.404 6 R N 0.199 120.626 120.500 -0.121 0.000 2.066 6 R HA -0.164 4.176 4.340 0.001 0.000 0.232 6 R C 2.157 178.383 176.300 -0.123 0.000 1.131 6 R CA 1.351 57.419 56.100 -0.054 0.000 0.955 6 R CB -0.405 29.920 30.300 0.042 0.000 0.851 6 R HN 0.226 nan 8.270 nan 0.000 0.432 7 L N 1.610 122.636 121.223 -0.327 0.000 1.989 7 L HA -0.210 4.130 4.340 0.001 0.000 0.211 7 L C 1.743 178.113 176.870 -0.832 0.000 1.071 7 L CA 1.942 56.256 54.840 -0.877 0.000 0.749 7 L CB -0.408 40.874 42.059 -1.295 0.000 0.890 7 L HN 0.032 nan 8.230 nan 0.000 0.431 8 K N -1.017 118.909 120.400 -0.790 0.000 2.057 8 K HA -0.176 4.145 4.320 0.001 0.000 0.207 8 K C 2.335 178.676 176.600 -0.432 0.000 1.049 8 K CA 1.545 57.382 56.287 -0.750 0.000 0.931 8 K CB -0.459 31.777 32.500 -0.441 0.000 0.714 8 K HN 0.439 nan 8.250 nan 0.000 0.440 9 S N 1.384 116.942 115.700 -0.236 0.000 2.353 9 S HA -0.210 4.261 4.470 0.001 0.000 0.222 9 S C 1.507 176.039 174.600 -0.114 0.000 1.035 9 S CA 1.888 60.026 58.200 -0.105 0.000 1.025 9 S CB -0.344 62.815 63.200 -0.069 0.000 0.902 9 S HN 0.191 nan 8.310 nan 0.000 0.440 10 D N 0.989 121.295 120.400 -0.158 0.000 2.149 10 D HA -0.038 4.602 4.640 0.001 0.000 0.198 10 D C 1.905 178.114 176.300 -0.152 0.000 0.990 10 D CA 0.971 54.909 54.000 -0.104 0.000 0.839 10 D CB -0.329 40.453 40.800 -0.030 0.000 0.948 10 D HN 0.411 nan 8.370 nan 0.000 0.460 11 L N -0.955 120.049 121.223 -0.365 0.000 2.209 11 L HA -0.039 4.301 4.340 0.001 0.000 0.207 11 L C 1.666 178.430 176.870 -0.177 0.000 1.094 11 L CA 0.598 55.203 54.840 -0.392 0.000 0.790 11 L CB -0.007 41.595 42.059 -0.762 0.000 0.932 11 L HN -0.026 nan 8.230 nan 0.000 0.447 12 F N -1.222 118.731 119.950 0.004 0.000 2.592 12 F HA 0.132 4.660 4.527 0.001 0.000 0.280 12 F C 1.987 177.804 175.800 0.027 0.000 1.083 12 F CA -0.014 58.004 58.000 0.030 0.000 1.365 12 F CB -0.529 38.483 39.000 0.020 0.000 1.100 12 F HN -0.014 nan 8.300 nan 0.000 0.633 13 N N 0.124 118.926 118.700 0.169 0.000 2.373 13 N HA 0.051 4.791 4.740 0.001 0.000 0.181 13 N C 1.532 177.089 175.510 0.078 0.000 1.082 13 N CA 0.309 53.426 53.050 0.112 0.000 0.885 13 N CB -0.085 38.446 38.487 0.075 0.000 0.977 13 N HN 0.235 nan 8.380 nan 0.000 0.462 14 R N -0.626 119.915 120.500 0.068 0.000 2.246 14 R HA 0.232 4.572 4.340 0.001 0.000 0.199 14 R C 0.259 176.599 176.300 0.066 0.000 0.984 14 R CA 0.244 56.377 56.100 0.056 0.000 1.015 14 R CB 0.379 30.705 30.300 0.043 0.000 0.930 14 R HN -0.081 nan 8.270 nan 0.000 0.475 15 S N 0.009 115.762 115.700 0.088 0.000 2.632 15 S HA 0.493 4.964 4.470 0.001 0.000 0.289 15 S C -2.535 172.127 174.600 0.103 0.000 1.115 15 S CA -1.554 56.701 58.200 0.092 0.000 0.889 15 S CB 1.464 64.726 63.200 0.103 0.000 1.116 15 S HN -0.153 nan 8.310 nan 0.000 0.486 16 P HA 0.234 nan 4.420 nan 0.000 0.269 16 P C -0.582 176.795 177.300 0.130 0.000 1.215 16 P CA -0.381 62.775 63.100 0.093 0.000 0.780 16 P CB 0.183 31.924 31.700 0.070 0.000 0.898 17 M N 3.436 123.115 119.600 0.132 0.000 2.261 17 M HA 0.025 4.506 4.480 0.001 0.000 0.350 17 M C -0.603 175.811 176.300 0.190 0.000 1.343 17 M CA -0.174 55.233 55.300 0.178 0.000 1.003 17 M CB -0.486 32.206 32.600 0.152 0.000 1.848 17 M HN 0.288 nan 8.290 nan 0.000 0.456 18 Y N 8.698 129.067 120.300 0.114 0.000 2.944 18 Y HA 0.078 4.628 4.550 0.001 0.000 0.340 18 Y C -1.669 174.250 175.900 0.031 0.000 1.275 18 Y CA -0.691 57.437 58.100 0.046 0.000 1.590 18 Y CB 0.127 38.608 38.460 0.034 0.000 1.218 18 Y HN 0.660 nan 8.280 nan 0.000 0.576 19 P HA 0.219 nan 4.420 nan 0.000 0.257 19 P C 0.138 177.129 177.300 -0.515 0.000 1.281 19 P CA 1.000 63.874 63.100 -0.376 0.000 0.826 19 P CB -0.051 31.496 31.700 -0.254 0.000 1.237 20 G N 1.474 109.501 108.800 -1.287 0.000 2.730 20 G HA2 -0.106 3.855 3.960 0.001 0.000 0.686 20 G HA3 -0.106 3.855 3.960 0.001 0.000 0.686 20 G C -3.107 171.261 174.900 -0.888 0.000 1.343 20 G CA -0.814 43.630 45.100 -1.094 0.000 0.826 20 G HN 0.073 nan 8.290 nan 0.000 0.582 21 P HA 0.463 nan 4.420 nan 0.000 0.273 21 P C 0.359 177.550 177.300 -0.182 0.000 1.250 21 P CA 0.716 63.596 63.100 -0.367 0.000 0.793 21 P CB 1.138 32.585 31.700 -0.422 0.000 1.011 22 T N -3.725 110.780 114.554 -0.080 0.000 2.838 22 T HA 0.340 4.690 4.350 0.001 0.000 0.292 22 T C 1.171 175.881 174.700 0.017 0.000 1.113 22 T CA -0.860 61.248 62.100 0.013 0.000 1.008 22 T CB 1.348 70.217 68.868 0.001 0.000 1.259 22 T HN 0.421 nan 8.240 nan 0.000 0.520 23 K N 0.105 120.532 120.400 0.045 0.000 2.211 23 K HA -0.131 4.190 4.320 0.001 0.000 0.204 23 K C 0.751 177.328 176.600 -0.038 0.000 1.047 23 K CA 1.644 57.941 56.287 0.016 0.000 0.935 23 K CB -0.349 32.168 32.500 0.029 0.000 0.728 23 K HN 0.434 nan 8.250 nan 0.000 0.452 24 D N 0.996 121.380 120.400 -0.026 0.000 2.289 24 D HA -0.063 4.578 4.640 0.001 0.000 0.207 24 D C -0.070 176.213 176.300 -0.028 0.000 0.966 24 D CA 1.023 55.004 54.000 -0.033 0.000 0.868 24 D CB 0.128 40.916 40.800 -0.021 0.000 0.943 24 D HN 0.330 nan 8.370 nan 0.000 0.514 25 D N 0.184 120.570 120.400 -0.023 0.000 2.772 25 D HA 0.143 4.784 4.640 0.001 0.000 0.326 25 D C -2.653 173.631 176.300 -0.027 0.000 1.207 25 D CA -1.812 52.179 54.000 -0.015 0.000 0.777 25 D CB 1.108 41.912 40.800 0.007 0.000 1.169 25 D HN -0.104 nan 8.370 nan 0.000 0.506 26 P HA 0.276 nan 4.420 nan 0.000 0.274 26 P C -0.482 176.798 177.300 -0.033 0.000 1.246 26 P CA -0.546 62.534 63.100 -0.033 0.000 0.795 26 P CB 1.589 33.286 31.700 -0.006 0.000 1.006 27 L N -0.112 121.087 121.223 -0.040 0.000 2.371 27 L HA 0.453 4.794 4.340 0.001 0.000 0.262 27 L C -0.151 176.736 176.870 0.027 0.000 1.006 27 L CA -0.536 54.293 54.840 -0.018 0.000 0.818 27 L CB 2.581 44.594 42.059 -0.077 0.000 1.354 27 L HN 0.287 nan 8.230 nan 0.000 0.415 28 T N 1.586 116.181 114.554 0.067 0.000 2.792 28 T HA 0.506 4.856 4.350 0.001 0.000 0.280 28 T C -0.573 174.215 174.700 0.145 0.000 0.990 28 T CA -0.339 61.812 62.100 0.085 0.000 0.960 28 T CB 1.814 70.721 68.868 0.066 0.000 0.939 28 T HN 0.155 nan 8.240 nan 0.000 0.439 29 V N 3.912 123.909 119.914 0.138 0.000 2.417 29 V HA 0.449 4.569 4.120 0.001 0.000 0.291 29 V C 0.290 176.458 176.094 0.123 0.000 1.024 29 V CA -0.743 61.667 62.300 0.184 0.000 0.861 29 V CB 1.812 33.725 31.823 0.152 0.000 0.985 29 V HN 0.961 nan 8.190 nan 0.000 0.436 30 T N 6.814 121.440 114.554 0.121 0.000 2.767 30 T HA 0.671 5.021 4.350 0.001 0.000 0.284 30 T C -0.327 174.381 174.700 0.012 0.000 0.973 30 T CA -0.264 61.868 62.100 0.053 0.000 0.996 30 T CB 0.741 69.628 68.868 0.033 0.000 0.927 30 T HN 0.336 nan 8.240 nan 0.000 0.456 31 L N 2.267 123.463 121.223 -0.046 0.000 2.342 31 L HA 0.875 5.216 4.340 0.001 0.000 0.271 31 L C 0.524 177.263 176.870 -0.218 0.000 1.008 31 L CA -0.868 53.864 54.840 -0.179 0.000 0.818 31 L CB 2.080 44.018 42.059 -0.202 0.000 1.296 31 L HN 0.810 nan 8.230 nan 0.000 0.427 32 G N 1.199 109.760 108.800 -0.398 0.000 2.746 32 G HA2 0.671 4.632 3.960 0.001 0.000 0.297 32 G HA3 0.671 4.632 3.960 0.001 0.000 0.297 32 G C -1.789 172.759 174.900 -0.587 0.000 1.426 32 G CA -0.340 44.574 45.100 -0.311 0.000 0.989 32 G HN 0.222 nan 8.290 nan 0.000 0.520 33 F N 0.530 120.384 119.950 -0.160 0.000 2.469 33 F HA 0.569 5.096 4.527 0.001 0.000 0.332 33 F C 0.556 176.311 175.800 -0.075 0.000 1.103 33 F CA -0.610 57.283 58.000 -0.179 0.000 0.979 33 F CB 2.959 41.754 39.000 -0.341 0.000 1.137 33 F HN 0.226 nan 8.300 nan 0.000 0.463 34 T N 4.716 119.352 114.554 0.136 0.000 2.821 34 T HA 0.346 4.696 4.350 0.001 0.000 0.307 34 T C -0.789 173.948 174.700 0.062 0.000 1.034 34 T CA -0.390 61.758 62.100 0.080 0.000 0.953 34 T CB 0.561 69.466 68.868 0.062 0.000 0.968 34 T HN 0.323 nan 8.240 nan 0.000 0.462 35 L N 4.274 125.558 121.223 0.103 0.000 2.281 35 L HA 0.336 4.677 4.340 0.001 0.000 0.285 35 L C 1.144 178.114 176.870 0.167 0.000 1.074 35 L CA 0.378 55.318 54.840 0.166 0.000 0.817 35 L CB 0.762 42.921 42.059 0.166 0.000 1.168 35 L HN 0.608 nan 8.230 nan 0.000 0.434 36 Q N 2.041 121.851 119.800 0.017 0.000 2.226 36 Q HA 0.183 4.524 4.340 0.001 0.000 0.199 36 Q C -0.396 175.421 176.000 -0.305 0.000 0.945 36 Q CA 0.597 56.317 55.803 -0.140 0.000 0.861 36 Q CB 0.556 29.136 28.738 -0.264 0.000 0.953 36 Q HN 0.681 nan 8.270 nan 0.000 0.490 37 D N -0.969 119.356 120.400 -0.125 0.000 2.787 37 D HA 0.251 4.892 4.640 0.001 0.000 0.215 37 D C -1.658 174.716 176.300 0.123 0.000 1.246 37 D CA -0.380 53.522 54.000 -0.164 0.000 0.798 37 D CB 1.436 42.149 40.800 -0.146 0.000 1.649 37 D HN -0.043 nan 8.370 nan 0.000 0.507 38 I N 3.932 124.654 120.570 0.253 0.000 2.291 38 I HA 0.147 4.317 4.170 0.001 0.000 0.292 38 I C 1.352 177.598 176.117 0.214 0.000 1.064 38 I CA -0.464 60.919 61.300 0.138 0.000 1.269 38 I CB 1.280 39.261 38.000 -0.032 0.000 1.418 38 I HN 0.276 nan 8.210 nan 0.000 0.485 39 V N 4.926 124.915 119.914 0.125 0.000 2.446 39 V HA 0.028 4.149 4.120 0.001 0.000 0.244 39 V C 0.793 176.996 176.094 0.181 0.000 1.039 39 V CA 1.131 63.510 62.300 0.131 0.000 1.045 39 V CB -0.379 31.477 31.823 0.055 0.000 0.681 39 V HN 0.685 nan 8.190 nan 0.000 0.459 40 K N -0.521 119.948 120.400 0.115 0.000 2.523 40 K HA 0.622 4.942 4.320 0.001 0.000 0.257 40 K C -2.124 174.475 176.600 -0.001 0.000 0.932 40 K CA -0.400 55.948 56.287 0.101 0.000 0.812 40 K CB 2.890 35.427 32.500 0.062 0.000 1.326 40 K HN -0.082 nan 8.250 nan 0.000 0.433 41 V N 2.636 122.568 119.914 0.029 0.000 2.577 41 V HA 0.322 4.443 4.120 0.001 0.000 0.303 41 V C -1.393 174.711 176.094 0.017 0.000 1.042 41 V CA -0.682 61.600 62.300 -0.030 0.000 0.872 41 V CB 1.875 33.660 31.823 -0.062 0.000 0.998 41 V HN 0.771 nan 8.190 nan 0.000 0.423 42 D N 2.462 122.851 120.400 -0.017 0.000 2.454 42 D HA 0.259 4.899 4.640 0.001 0.000 0.247 42 D C 1.003 177.293 176.300 -0.017 0.000 1.129 42 D CA -0.026 53.970 54.000 -0.007 0.000 0.877 42 D CB 1.983 42.774 40.800 -0.015 0.000 1.082 42 D HN 0.543 nan 8.370 nan 0.000 0.537 43 S N 1.195 116.895 115.700 -0.001 0.000 2.489 43 S HA -0.125 4.346 4.470 0.001 0.000 0.228 43 S C 1.802 176.397 174.600 -0.008 0.000 0.995 43 S CA 0.845 59.042 58.200 -0.006 0.000 0.934 43 S CB -0.062 63.141 63.200 0.005 0.000 0.771 43 S HN 0.338 nan 8.310 nan 0.000 0.522 44 S N 2.071 117.768 115.700 -0.005 0.000 2.406 44 S HA -0.078 4.393 4.470 0.001 0.000 0.228 44 S C 1.825 176.418 174.600 -0.012 0.000 1.020 44 S CA 1.175 59.372 58.200 -0.006 0.000 0.965 44 S CB -1.014 62.185 63.200 -0.001 0.000 0.798 44 S HN 0.763 nan 8.310 nan 0.000 0.488 45 T N -2.382 112.161 114.554 -0.019 0.000 3.010 45 T HA 0.288 4.639 4.350 0.001 0.000 0.257 45 T C 0.126 174.802 174.700 -0.039 0.000 1.020 45 T CA -0.122 61.963 62.100 -0.025 0.000 0.938 45 T CB -0.446 68.408 68.868 -0.023 0.000 1.049 45 T HN 0.245 nan 8.240 nan 0.000 0.522 46 N N 2.224 120.895 118.700 -0.048 0.000 2.708 46 N HA -0.125 4.616 4.740 0.001 0.000 0.255 46 N C -1.023 174.414 175.510 -0.121 0.000 1.046 46 N CA 0.805 53.811 53.050 -0.073 0.000 0.715 46 N CB -1.282 37.171 38.487 -0.058 0.000 0.895 46 N HN 0.763 nan 8.380 nan 0.000 0.545 47 E N -0.622 119.498 120.200 -0.133 0.000 2.248 47 E HA 0.644 4.995 4.350 0.001 0.000 0.267 47 E C -0.638 175.830 176.600 -0.219 0.000 0.877 47 E CA -0.860 55.429 56.400 -0.186 0.000 0.759 47 E CB 2.351 31.992 29.700 -0.099 0.000 1.182 47 E HN -0.024 nan 8.360 nan 0.000 0.418 48 V N 2.364 122.051 119.914 -0.378 0.000 2.735 48 V HA 0.301 4.421 4.120 0.001 0.000 0.310 48 V C -1.030 175.009 176.094 -0.092 0.000 1.061 48 V CA -0.935 61.198 62.300 -0.278 0.000 0.913 48 V CB 2.163 33.775 31.823 -0.353 0.000 1.005 48 V HN 0.632 nan 8.190 nan 0.000 0.428 49 D N 4.183 124.585 120.400 0.003 0.000 2.303 49 D HA 0.645 5.286 4.640 0.001 0.000 0.236 49 D C -0.576 175.787 176.300 0.106 0.000 1.068 49 D CA -0.016 54.035 54.000 0.084 0.000 0.830 49 D CB 1.680 42.505 40.800 0.043 0.000 1.109 49 D HN 0.290 nan 8.370 nan 0.000 0.496 50 L N 1.199 122.526 121.223 0.174 0.000 2.342 50 L HA 0.655 4.996 4.340 0.001 0.000 0.271 50 L C -0.496 176.409 176.870 0.057 0.000 1.008 50 L CA -1.236 53.702 54.840 0.163 0.000 0.818 50 L CB 2.059 44.292 42.059 0.291 0.000 1.296 50 L HN -0.021 nan 8.230 nan 0.000 0.427 51 V N 2.382 122.308 119.914 0.021 0.000 2.444 51 V HA 0.519 4.640 4.120 0.001 0.000 0.294 51 V C -1.054 175.006 176.094 -0.058 0.000 1.022 51 V CA -0.542 61.679 62.300 -0.131 0.000 0.850 51 V CB 1.271 33.028 31.823 -0.110 0.000 0.992 51 V HN 0.670 nan 8.190 nan 0.000 0.426 52 Y N 3.302 123.603 120.300 0.003 0.000 2.655 52 Y HA 0.805 5.356 4.550 0.001 0.000 0.336 52 Y C -1.808 174.146 175.900 0.090 0.000 1.154 52 Y CA -2.010 56.075 58.100 -0.025 0.000 1.055 52 Y CB 1.161 39.674 38.460 0.087 0.000 1.295 52 Y HN 0.408 nan 8.280 nan 0.000 0.465 53 Y N 0.842 121.299 120.300 0.261 0.000 2.328 53 Y HA 0.443 4.994 4.550 0.001 0.000 0.337 53 Y C -0.034 175.936 175.900 0.116 0.000 1.008 53 Y CA -1.885 56.282 58.100 0.111 0.000 1.129 53 Y CB 1.575 40.040 38.460 0.009 0.000 1.185 53 Y HN 0.732 nan 8.280 nan 0.000 0.476 54 E N 3.387 123.675 120.200 0.147 0.000 2.073 54 E HA 0.164 4.514 4.350 0.001 0.000 0.269 54 E C -0.899 175.530 176.600 -0.285 0.000 0.917 54 E CA -0.598 55.644 56.400 -0.262 0.000 0.757 54 E CB 0.763 30.326 29.700 -0.227 0.000 1.111 54 E HN 0.704 nan 8.360 nan 0.000 0.410 55 Q N 3.856 123.476 119.800 -0.301 0.000 2.288 55 Q HA 0.106 4.447 4.340 0.001 0.000 0.258 55 Q C -0.916 174.983 176.000 -0.169 0.000 0.957 55 Q CA 0.002 55.686 55.803 -0.198 0.000 0.919 55 Q CB 0.850 29.502 28.738 -0.142 0.000 1.185 55 Q HN 0.564 nan 8.270 nan 0.000 0.408 56 Q N 3.370 123.151 119.800 -0.031 0.000 2.342 56 Q HA 0.557 4.898 4.340 0.001 0.000 0.267 56 Q C -1.088 175.036 176.000 0.207 0.000 1.038 56 Q CA -0.687 55.211 55.803 0.158 0.000 0.832 56 Q CB 2.695 31.658 28.738 0.374 0.000 1.323 56 Q HN 0.453 nan 8.270 nan 0.000 0.448 57 R N 2.194 122.848 120.500 0.256 0.000 2.533 57 R HA 0.544 4.884 4.340 0.001 0.000 0.288 57 R C -2.027 174.461 176.300 0.314 0.000 1.039 57 R CA -0.373 55.786 56.100 0.098 0.000 0.909 57 R CB 1.298 31.598 30.300 -0.000 0.000 1.195 57 R HN 0.799 nan 8.270 nan 0.000 0.438 58 W N 2.430 123.751 121.300 0.036 0.000 2.961 58 W HA 0.575 5.235 4.660 0.001 0.000 0.368 58 W C -1.981 174.535 176.519 -0.007 0.000 1.213 58 W CA -1.013 56.354 57.345 0.037 0.000 1.173 58 W CB 0.965 30.496 29.460 0.119 0.000 1.487 58 W HN 0.423 nan 8.180 nan 0.000 0.585 59 K N 1.580 122.058 120.400 0.131 0.000 2.513 59 K HA 0.634 4.954 4.320 0.001 0.000 0.251 59 K C -1.975 174.632 176.600 0.011 0.000 0.939 59 K CA -0.640 55.626 56.287 -0.036 0.000 0.793 59 K CB 1.721 34.184 32.500 -0.061 0.000 1.241 59 K HN 0.721 nan 8.250 nan 0.000 0.431 60 L N 4.148 125.331 121.223 -0.066 0.000 2.356 60 L HA 0.336 4.677 4.340 0.001 0.000 0.277 60 L C 0.752 177.554 176.870 -0.113 0.000 0.996 60 L CA -1.006 53.744 54.840 -0.150 0.000 0.822 60 L CB 1.716 43.628 42.059 -0.246 0.000 1.256 60 L HN 0.719 nan 8.230 nan 0.000 0.413 61 N N 0.727 119.368 118.700 -0.099 0.000 2.205 61 N HA -0.161 4.580 4.740 0.001 0.000 0.186 61 N C 1.717 177.216 175.510 -0.018 0.000 1.015 61 N CA 1.625 54.645 53.050 -0.051 0.000 0.862 61 N CB -0.001 38.468 38.487 -0.029 0.000 0.986 61 N HN 0.704 nan 8.380 nan 0.000 0.429 62 S N -0.269 115.415 115.700 -0.027 0.000 2.555 62 S HA 0.070 4.540 4.470 0.001 0.000 0.230 62 S C 1.529 176.172 174.600 0.072 0.000 0.978 62 S CA 0.290 58.510 58.200 0.033 0.000 0.934 62 S CB -0.222 63.010 63.200 0.053 0.000 0.766 62 S HN 0.243 nan 8.310 nan 0.000 0.533 63 L N 0.314 121.574 121.223 0.061 0.000 2.728 63 L HA 0.409 4.750 4.340 0.001 0.000 0.238 63 L C 0.386 177.380 176.870 0.208 0.000 1.143 63 L CA -0.165 54.763 54.840 0.147 0.000 0.937 63 L CB -0.093 42.040 42.059 0.124 0.000 1.225 63 L HN 0.276 nan 8.230 nan 0.000 0.507 64 M N 0.348 120.011 119.600 0.106 0.000 2.233 64 M HA 0.214 4.695 4.480 0.001 0.000 0.350 64 M C -0.709 175.734 176.300 0.238 0.000 1.176 64 M CA 0.138 55.459 55.300 0.035 0.000 1.150 64 M CB 0.661 33.246 32.600 -0.025 0.000 1.530 64 M HN 0.117 nan 8.290 nan 0.000 0.459 65 W N 1.158 122.500 121.300 0.071 0.000 3.075 65 W HA 0.530 5.191 4.660 0.001 0.000 0.334 65 W C -1.636 174.981 176.519 0.163 0.000 1.243 65 W CA -1.045 56.362 57.345 0.103 0.000 1.170 65 W CB 0.525 29.980 29.460 -0.008 0.000 1.452 65 W HN 0.418 nan 8.180 nan 0.000 0.572 66 D N 2.632 123.250 120.400 0.363 0.000 2.339 66 D HA 0.289 4.930 4.640 0.001 0.000 0.241 66 D C -1.419 175.108 176.300 0.377 0.000 1.183 66 D CA -2.477 51.646 54.000 0.206 0.000 0.859 66 D CB 1.738 42.634 40.800 0.160 0.000 1.067 66 D HN 0.073 nan 8.370 nan 0.000 0.484 67 P HA -0.143 nan 4.420 nan 0.000 0.220 67 P C 0.989 178.408 177.300 0.200 0.000 1.144 67 P CA 0.848 64.112 63.100 0.272 0.000 0.800 67 P CB 0.229 31.898 31.700 -0.052 0.000 0.772 68 N N 0.341 119.098 118.700 0.096 0.000 2.244 68 N HA -0.153 4.588 4.740 0.001 0.000 0.183 68 N C 1.386 176.897 175.510 0.000 0.000 1.016 68 N CA 1.112 54.183 53.050 0.035 0.000 0.866 68 N CB -0.508 37.982 38.487 0.005 0.000 0.980 68 N HN 0.126 nan 8.380 nan 0.000 0.430 69 E N -1.517 118.677 120.200 -0.009 0.000 2.511 69 E HA -0.104 4.247 4.350 0.001 0.000 0.196 69 E C -0.199 176.074 176.600 -0.545 0.000 1.066 69 E CA 0.480 56.729 56.400 -0.252 0.000 0.871 69 E CB 0.087 29.606 29.700 -0.302 0.000 0.863 69 E HN 0.598 nan 8.360 nan 0.000 0.520 70 Y N -0.614 119.710 120.300 0.039 0.000 2.750 70 Y HA 0.280 4.831 4.550 0.001 0.000 0.247 70 Y C 0.845 176.744 175.900 -0.003 0.000 1.098 70 Y CA -0.227 57.862 58.100 -0.019 0.000 1.120 70 Y CB 1.278 39.677 38.460 -0.102 0.000 1.210 70 Y HN 0.020 nan 8.280 nan 0.000 0.601 71 G N 1.387 110.234 108.800 0.079 0.000 2.246 71 G HA2 -0.360 3.600 3.960 0.001 0.000 0.273 71 G HA3 -0.360 3.600 3.960 0.001 0.000 0.273 71 G C 0.247 175.195 174.900 0.079 0.000 1.055 71 G CA 0.423 45.556 45.100 0.055 0.000 0.851 71 G HN 0.514 nan 8.290 nan 0.000 0.500 72 N N -2.089 116.673 118.700 0.103 0.000 2.741 72 N HA -0.182 4.558 4.740 0.001 0.000 0.250 72 N C 0.540 176.133 175.510 0.139 0.000 1.115 72 N CA 1.480 54.586 53.050 0.093 0.000 0.724 72 N CB -1.541 36.974 38.487 0.046 0.000 1.090 72 N HN 0.804 nan 8.380 nan 0.000 0.558 73 I N 1.063 121.768 120.570 0.226 0.000 2.517 73 I HA -0.005 4.166 4.170 0.001 0.000 0.285 73 I C 1.810 178.212 176.117 0.475 0.000 1.106 73 I CA 0.490 61.966 61.300 0.294 0.000 1.402 73 I CB 0.687 38.811 38.000 0.206 0.000 1.399 73 I HN 0.189 nan 8.210 nan 0.000 0.535 74 T N 0.344 115.113 114.554 0.358 0.000 3.022 74 T HA 0.224 4.575 4.350 0.001 0.000 0.250 74 T C -0.160 174.816 174.700 0.459 0.000 1.060 74 T CA -0.121 62.179 62.100 0.334 0.000 1.013 74 T CB -0.240 68.737 68.868 0.180 0.000 0.982 74 T HN 0.771 nan 8.240 nan 0.000 0.508 75 D N 0.310 121.026 120.400 0.527 0.000 2.728 75 D HA 0.495 5.135 4.640 0.001 0.000 0.249 75 D C -1.010 175.514 176.300 0.374 0.000 1.225 75 D CA -1.124 53.112 54.000 0.393 0.000 0.748 75 D CB 0.471 41.355 40.800 0.139 0.000 1.326 75 D HN 0.261 nan 8.370 nan 0.000 0.426 76 F N -2.133 117.911 119.950 0.156 0.000 2.713 76 F HA 0.796 5.324 4.527 0.001 0.000 0.311 76 F C -1.353 174.480 175.800 0.056 0.000 1.141 76 F CA -1.298 56.737 58.000 0.058 0.000 0.939 76 F CB 1.408 40.389 39.000 -0.031 0.000 1.325 76 F HN 0.288 nan 8.300 nan 0.000 0.453 77 R N 0.796 121.421 120.500 0.208 0.000 2.407 77 R HA 0.766 5.106 4.340 0.001 0.000 0.303 77 R C -0.816 175.642 176.300 0.264 0.000 0.981 77 R CA -0.604 55.571 56.100 0.125 0.000 0.905 77 R CB 1.865 32.220 30.300 0.092 0.000 1.099 77 R HN 0.912 nan 8.270 nan 0.000 0.459 78 T N 0.057 114.718 114.554 0.179 0.000 2.853 78 T HA 0.231 4.582 4.350 0.001 0.000 0.311 78 T C -0.893 173.846 174.700 0.065 0.000 1.307 78 T CA -0.590 61.633 62.100 0.204 0.000 1.019 78 T CB 1.420 70.545 68.868 0.428 0.000 1.264 78 T HN 0.480 nan 8.240 nan 0.000 0.497 79 S N 1.702 117.416 115.700 0.024 0.000 2.563 79 S HA 0.254 4.724 4.470 0.001 0.000 0.294 79 S C 1.685 176.223 174.600 -0.104 0.000 1.279 79 S CA 0.327 58.508 58.200 -0.033 0.000 1.069 79 S CB -0.001 63.172 63.200 -0.046 0.000 0.828 79 S HN 0.911 nan 8.310 nan 0.000 0.497 80 A N 5.003 127.732 122.820 -0.151 0.000 2.076 80 A HA 0.030 4.350 4.320 0.001 0.000 0.220 80 A C 2.267 179.704 177.584 -0.245 0.000 1.160 80 A CA 1.752 53.595 52.037 -0.323 0.000 0.653 80 A CB -1.007 17.625 19.000 -0.613 0.000 0.801 80 A HN 1.232 nan 8.150 nan 0.000 0.455 81 A N -0.449 122.272 122.820 -0.166 0.000 2.168 81 A HA -0.046 4.274 4.320 0.001 0.000 0.215 81 A C 1.413 178.898 177.584 -0.165 0.000 1.152 81 A CA 1.371 53.326 52.037 -0.137 0.000 0.716 81 A CB -0.287 18.657 19.000 -0.094 0.000 0.794 81 A HN 0.428 nan 8.150 nan 0.000 0.465 82 D N -0.181 120.071 120.400 -0.248 0.000 2.347 82 D HA 0.113 4.754 4.640 0.001 0.000 0.213 82 D C 0.810 176.844 176.300 -0.443 0.000 0.985 82 D CA 0.667 54.386 54.000 -0.467 0.000 0.879 82 D CB 0.032 40.361 40.800 -0.785 0.000 0.919 82 D HN 0.731 nan 8.370 nan 0.000 0.526 83 I N -4.312 116.155 120.570 -0.173 0.000 3.002 83 I HA 0.476 4.646 4.170 0.001 0.000 0.310 83 I C -0.515 175.700 176.117 0.163 0.000 1.087 83 I CA -1.524 59.814 61.300 0.063 0.000 1.017 83 I CB 1.716 39.813 38.000 0.162 0.000 1.226 83 I HN -0.240 nan 8.210 nan 0.000 0.443 84 W N 4.221 125.608 121.300 0.145 0.000 2.223 84 W HA 0.458 5.118 4.660 0.001 0.000 0.334 84 W C -0.285 176.289 176.519 0.092 0.000 1.334 84 W CA 0.677 58.110 57.345 0.146 0.000 1.246 84 W CB 0.819 30.471 29.460 0.320 0.000 1.184 84 W HN 0.770 nan 8.180 nan 0.000 0.563 85 T N 4.924 118.943 114.554 -0.892 0.000 2.907 85 T HA 0.564 4.915 4.350 0.001 0.000 0.292 85 T C -2.575 170.980 174.700 -1.908 0.000 1.043 85 T CA -2.179 59.245 62.100 -1.128 0.000 1.003 85 T CB 1.703 70.257 68.868 -0.523 0.000 1.084 85 T HN 0.344 nan 8.240 nan 0.000 0.483 86 P HA 0.223 nan 4.420 nan 0.000 0.275 86 P C -0.373 176.684 177.300 -0.405 0.000 1.228 86 P CA -0.224 62.281 63.100 -0.991 0.000 0.786 86 P CB 0.588 31.953 31.700 -0.557 0.000 0.927 87 D N 2.286 122.617 120.400 -0.116 0.000 3.085 87 D HA 0.059 4.699 4.640 0.001 0.000 0.243 87 D C 0.165 176.550 176.300 0.141 0.000 1.232 87 D CA -0.289 53.739 54.000 0.045 0.000 0.913 87 D CB -0.563 40.343 40.800 0.177 0.000 1.108 87 D HN 0.069 nan 8.370 nan 0.000 0.468 88 I N 1.392 122.017 120.570 0.092 0.000 2.517 88 I HA 0.128 4.299 4.170 0.001 0.000 0.285 88 I C 0.501 176.736 176.117 0.196 0.000 1.106 88 I CA 0.116 61.509 61.300 0.155 0.000 1.402 88 I CB 0.311 38.382 38.000 0.118 0.000 1.399 88 I HN 0.008 nan 8.210 nan 0.000 0.535 89 T N 4.930 119.608 114.554 0.208 0.000 2.893 89 T HA 0.601 4.951 4.350 0.001 0.000 0.293 89 T C 0.025 174.691 174.700 -0.056 0.000 1.027 89 T CA -0.663 61.530 62.100 0.154 0.000 0.988 89 T CB 1.971 70.974 68.868 0.224 0.000 1.043 89 T HN 0.664 nan 8.240 nan 0.000 0.461 90 A N 1.692 124.387 122.820 -0.207 0.000 2.492 90 A HA 0.365 4.685 4.320 0.001 0.000 0.254 90 A C 0.208 177.697 177.584 -0.159 0.000 1.091 90 A CA -0.037 51.607 52.037 -0.656 0.000 0.768 90 A CB -0.242 18.403 19.000 -0.591 0.000 1.028 90 A HN 0.886 nan 8.150 nan 0.000 0.498 91 Y N 1.678 121.883 120.300 -0.158 0.000 2.546 91 Y HA 0.033 4.584 4.550 0.001 0.000 0.287 91 Y C 1.865 177.787 175.900 0.038 0.000 1.158 91 Y CA 0.747 58.876 58.100 0.048 0.000 1.307 91 Y CB -0.000 38.494 38.460 0.058 0.000 1.036 91 Y HN 0.747 nan 8.280 nan 0.000 0.532 92 S N -1.862 113.907 115.700 0.116 0.000 2.941 92 S HA 0.196 4.666 4.470 0.001 0.000 0.251 92 S C 0.300 174.973 174.600 0.122 0.000 1.029 92 S CA -0.388 57.884 58.200 0.121 0.000 1.062 92 S CB -0.670 62.612 63.200 0.137 0.000 0.977 92 S HN 0.160 nan 8.310 nan 0.000 0.552 93 S N 1.635 117.382 115.700 0.078 0.000 2.569 93 S HA 0.281 4.752 4.470 0.001 0.000 0.274 93 S C 1.028 175.669 174.600 0.068 0.000 1.353 93 S CA 0.517 58.770 58.200 0.089 0.000 1.023 93 S CB 0.721 63.947 63.200 0.044 0.000 0.876 93 S HN 0.721 nan 8.310 nan 0.000 0.540 94 T N -1.254 113.336 114.554 0.060 0.000 3.004 94 T HA 0.358 4.708 4.350 0.001 0.000 0.266 94 T C 0.375 175.086 174.700 0.019 0.000 0.986 94 T CA -0.623 61.495 62.100 0.030 0.000 0.902 94 T CB -0.113 68.763 68.868 0.014 0.000 1.118 94 T HN 0.755 nan 8.240 nan 0.000 0.522 95 R N 0.843 121.359 120.500 0.025 0.000 2.739 95 R HA 0.542 4.882 4.340 0.001 0.000 0.271 95 R C -3.302 173.004 176.300 0.010 0.000 1.010 95 R CA -2.168 53.940 56.100 0.013 0.000 0.897 95 R CB 0.138 30.447 30.300 0.014 0.000 1.236 95 R HN -0.012 nan 8.270 nan 0.000 0.466 96 P HA -0.003 nan 4.420 nan 0.000 0.264 96 P C -0.178 177.127 177.300 0.009 0.000 1.183 96 P CA -0.185 62.911 63.100 -0.007 0.000 0.763 96 P CB 0.396 32.087 31.700 -0.015 0.000 0.807 97 V N 4.294 124.220 119.914 0.019 0.000 2.694 97 V HA -0.079 4.041 4.120 0.001 0.000 0.306 97 V C 0.799 176.899 176.094 0.009 0.000 1.054 97 V CA 0.573 62.892 62.300 0.031 0.000 1.161 97 V CB -0.079 31.782 31.823 0.064 0.000 0.916 97 V HN 0.518 nan 8.190 nan 0.000 0.490 98 Q N 3.043 122.839 119.800 -0.006 0.000 2.257 98 Q HA 0.470 4.811 4.340 0.001 0.000 0.255 98 Q C -0.881 175.101 176.000 -0.031 0.000 0.920 98 Q CA -0.571 55.222 55.803 -0.017 0.000 0.927 98 Q CB 2.104 30.830 28.738 -0.021 0.000 1.229 98 Q HN 0.590 nan 8.270 nan 0.000 0.433 99 V N 5.019 124.922 119.914 -0.018 0.000 2.432 99 V HA 0.121 4.242 4.120 0.001 0.000 0.275 99 V C 0.696 176.774 176.094 -0.027 0.000 1.043 99 V CA 0.054 62.341 62.300 -0.020 0.000 0.925 99 V CB 0.963 32.790 31.823 0.007 0.000 0.985 99 V HN 0.777 nan 8.190 nan 0.000 0.466 100 L N 3.642 124.842 121.223 -0.039 0.000 2.638 100 L HA 0.250 4.591 4.340 0.001 0.000 0.232 100 L C 0.885 177.734 176.870 -0.035 0.000 1.099 100 L CA 0.174 54.994 54.840 -0.033 0.000 0.883 100 L CB 0.359 42.400 42.059 -0.030 0.000 1.136 100 L HN 0.733 nan 8.230 nan 0.000 0.492 101 S N -1.092 114.579 115.700 -0.048 0.000 2.600 101 S HA 0.685 5.156 4.470 0.001 0.000 0.300 101 S C -2.729 171.857 174.600 -0.023 0.000 1.087 101 S CA -1.524 56.638 58.200 -0.063 0.000 0.965 101 S CB 1.419 64.540 63.200 -0.131 0.000 1.089 101 S HN -0.212 nan 8.310 nan 0.000 0.496 102 P HA 0.161 nan 4.420 nan 0.000 0.265 102 P C -0.723 176.633 177.300 0.093 0.000 1.193 102 P CA -0.044 63.073 63.100 0.028 0.000 0.765 102 P CB 0.202 31.912 31.700 0.016 0.000 0.823 103 Q N 2.870 122.751 119.800 0.135 0.000 3.006 103 Q HA 0.309 4.650 4.340 0.001 0.000 0.260 103 Q C -0.189 175.926 176.000 0.192 0.000 1.356 103 Q CA 0.228 56.197 55.803 0.277 0.000 1.070 103 Q CB -0.320 28.524 28.738 0.178 0.000 1.507 103 Q HN 0.490 nan 8.270 nan 0.000 0.568 104 I N 0.226 120.944 120.570 0.247 0.000 2.498 104 I HA 0.651 4.822 4.170 0.001 0.000 0.290 104 I C -0.249 175.990 176.117 0.204 0.000 1.032 104 I CA -1.041 60.339 61.300 0.133 0.000 1.073 104 I CB 2.042 40.092 38.000 0.083 0.000 1.251 104 I HN 0.183 nan 8.210 nan 0.000 0.426 105 A N 5.399 128.267 122.820 0.080 0.000 2.313 105 A HA 0.896 5.217 4.320 0.001 0.000 0.323 105 A C -0.856 176.704 177.584 -0.040 0.000 1.133 105 A CA -0.621 51.456 52.037 0.068 0.000 0.847 105 A CB 1.671 20.636 19.000 -0.059 0.000 1.308 105 A HN 0.421 nan 8.150 nan 0.000 0.475 106 V N 1.070 120.924 119.914 -0.100 0.000 2.417 106 V HA 0.456 4.577 4.120 0.001 0.000 0.291 106 V C -0.440 175.483 176.094 -0.285 0.000 1.024 106 V CA -0.438 61.759 62.300 -0.171 0.000 0.861 106 V CB 1.233 32.986 31.823 -0.115 0.000 0.985 106 V HN 0.607 nan 8.190 nan 0.000 0.436 107 V N 3.910 123.557 119.914 -0.445 0.000 2.483 107 V HA 0.561 4.682 4.120 0.001 0.000 0.295 107 V C 0.310 176.258 176.094 -0.243 0.000 1.035 107 V CA -0.276 61.762 62.300 -0.438 0.000 0.896 107 V CB 1.935 33.377 31.823 -0.635 0.000 0.986 107 V HN 0.921 nan 8.190 nan 0.000 0.447 108 T N 2.022 116.461 114.554 -0.191 0.000 2.918 108 T HA 0.324 4.675 4.350 0.001 0.000 0.286 108 T C 0.982 175.330 174.700 -0.587 0.000 1.026 108 T CA -0.159 61.803 62.100 -0.230 0.000 1.031 108 T CB 1.218 69.917 68.868 -0.282 0.000 1.046 108 T HN 0.997 nan 8.240 nan 0.000 0.479 109 H N 0.451 118.940 119.070 -0.968 0.000 2.518 109 H HA -0.023 4.533 4.556 0.001 0.000 0.289 109 H C 1.338 176.102 175.328 -0.940 0.000 1.051 109 H CA 1.484 56.370 56.048 -1.937 0.000 1.280 109 H CB -0.063 28.687 29.762 -1.686 0.000 1.380 109 H HN 0.518 nan 8.280 nan 0.000 0.566 110 D N 0.074 119.857 120.400 -1.029 0.000 2.336 110 D HA 0.063 4.704 4.640 0.001 0.000 0.229 110 D C 1.555 177.644 176.300 -0.352 0.000 1.061 110 D CA 0.455 54.106 54.000 -0.582 0.000 0.875 110 D CB -0.503 39.970 40.800 -0.544 0.000 0.904 110 D HN 0.648 nan 8.370 nan 0.000 0.525 111 G N -0.288 108.314 108.800 -0.330 0.000 2.157 111 G HA2 -0.261 3.699 3.960 0.001 0.000 0.248 111 G HA3 -0.261 3.699 3.960 0.001 0.000 0.248 111 G C 0.186 174.959 174.900 -0.212 0.000 0.979 111 G CA 0.180 45.172 45.100 -0.179 0.000 0.650 111 G HN 0.402 nan 8.290 nan 0.000 0.529 112 S N -0.288 115.245 115.700 -0.279 0.000 2.528 112 S HA 0.555 5.026 4.470 0.001 0.000 0.277 112 S C 0.430 174.803 174.600 -0.379 0.000 1.297 112 S CA -0.136 57.882 58.200 -0.305 0.000 1.052 112 S CB 1.946 64.980 63.200 -0.275 0.000 0.917 112 S HN 0.753 nan 8.310 nan 0.000 0.492 113 V N 4.715 124.279 119.914 -0.583 0.000 2.555 113 V HA 0.524 4.645 4.120 0.001 0.000 0.302 113 V C -0.262 175.408 176.094 -0.707 0.000 1.038 113 V CA -0.662 61.186 62.300 -0.752 0.000 0.887 113 V CB 1.679 32.762 31.823 -1.234 0.000 0.991 113 V HN 0.886 nan 8.190 nan 0.000 0.434 114 M N 5.330 124.674 119.600 -0.427 0.000 2.253 114 M HA 0.673 5.153 4.480 0.001 0.000 0.314 114 M C -2.151 174.110 176.300 -0.065 0.000 1.019 114 M CA -0.549 54.608 55.300 -0.238 0.000 0.932 114 M CB 1.689 34.198 32.600 -0.151 0.000 1.606 114 M HN 0.672 nan 8.290 nan 0.000 0.430 115 F N 6.749 126.611 119.950 -0.146 0.000 2.557 115 F HA 0.607 5.135 4.527 0.001 0.000 0.316 115 F C -1.682 174.110 175.800 -0.012 0.000 1.141 115 F CA -1.133 56.848 58.000 -0.031 0.000 0.922 115 F CB 1.285 40.361 39.000 0.128 0.000 1.194 115 F HN 0.491 nan 8.300 nan 0.000 0.443 116 I N 8.204 128.524 120.570 -0.417 0.000 2.833 116 I HA 0.235 4.406 4.170 0.001 0.000 0.286 116 I C -2.440 173.363 176.117 -0.524 0.000 1.287 116 I CA -1.642 59.419 61.300 -0.400 0.000 1.046 116 I CB 0.938 38.795 38.000 -0.238 0.000 1.612 116 I HN 0.311 nan 8.210 nan 0.000 0.585 117 P HA 0.156 nan 4.420 nan 0.000 0.271 117 P C -0.141 177.048 177.300 -0.185 0.000 1.226 117 P CA 0.017 62.836 63.100 -0.469 0.000 0.765 117 P CB 1.214 32.626 31.700 -0.480 0.000 0.835 118 A N 4.536 127.277 122.820 -0.131 0.000 2.363 118 A HA 0.376 4.696 4.320 0.001 0.000 0.270 118 A C 0.093 177.626 177.584 -0.085 0.000 1.121 118 A CA -0.186 51.858 52.037 0.012 0.000 0.800 118 A CB 0.239 19.273 19.000 0.056 0.000 1.052 118 A HN 0.593 nan 8.150 nan 0.000 0.493 119 Q N 0.637 120.300 119.800 -0.229 0.000 2.389 119 Q HA 0.457 4.797 4.340 0.001 0.000 0.277 119 Q C -0.871 174.865 176.000 -0.440 0.000 1.082 119 Q CA -0.738 54.872 55.803 -0.321 0.000 0.810 119 Q CB 2.943 31.474 28.738 -0.344 0.000 1.374 119 Q HN 0.796 nan 8.270 nan 0.000 0.422 120 R N 2.019 122.381 120.500 -0.231 0.000 2.338 120 R HA 0.543 4.884 4.340 0.001 0.000 0.317 120 R C -1.628 174.629 176.300 -0.071 0.000 0.968 120 R CA -0.571 55.431 56.100 -0.164 0.000 0.849 120 R CB 0.779 31.031 30.300 -0.080 0.000 1.128 120 R HN 0.534 nan 8.270 nan 0.000 0.448 121 L N 3.072 124.298 121.223 0.006 0.000 2.356 121 L HA 0.459 4.800 4.340 0.001 0.000 0.277 121 L C -1.198 175.794 176.870 0.204 0.000 0.996 121 L CA 0.004 54.933 54.840 0.149 0.000 0.822 121 L CB 2.328 44.581 42.059 0.323 0.000 1.256 121 L HN 0.570 nan 8.230 nan 0.000 0.413 122 S N 5.585 121.385 115.700 0.166 0.000 2.457 122 S HA 0.735 5.206 4.470 0.001 0.000 0.289 122 S C -0.705 174.030 174.600 0.226 0.000 1.163 122 S CA -0.349 57.947 58.200 0.161 0.000 1.078 122 S CB 0.406 63.643 63.200 0.061 0.000 0.987 122 S HN 0.519 nan 8.310 nan 0.000 0.482 123 F N -0.090 119.862 119.950 0.004 0.000 2.643 123 F HA 0.669 5.196 4.527 0.001 0.000 0.314 123 F C -0.806 174.992 175.800 -0.003 0.000 1.096 123 F CA -1.663 56.332 58.000 -0.008 0.000 0.953 123 F CB 1.008 39.993 39.000 -0.026 0.000 1.345 123 F HN 0.265 nan 8.300 nan 0.000 0.468 124 M N 3.047 122.595 119.600 -0.086 0.000 2.364 124 M HA 0.295 4.776 4.480 0.001 0.000 0.342 124 M C -0.882 175.248 176.300 -0.283 0.000 1.601 124 M CA 0.186 55.399 55.300 -0.146 0.000 1.156 124 M CB 0.234 32.839 32.600 0.009 0.000 1.912 124 M HN 0.692 nan 8.290 nan 0.000 0.460 125 c N 4.267 122.671 118.600 -0.327 0.000 2.968 125 c HA 0.202 4.773 4.570 0.001 0.000 0.389 125 c C -0.842 173.162 174.090 -0.144 0.000 1.068 125 c CA -1.044 55.121 56.329 -0.274 0.000 1.272 125 c CB 0.762 42.945 42.510 -0.545 0.000 1.711 125 c HN 0.849 nan 8.230 nan 0.000 0.501 126 D N 7.155 127.510 120.400 -0.074 0.000 2.342 126 D HA 0.227 4.867 4.640 0.001 0.000 0.260 126 D C -1.066 175.204 176.300 -0.050 0.000 1.278 126 D CA -1.435 52.534 54.000 -0.053 0.000 0.910 126 D CB 1.365 42.143 40.800 -0.036 0.000 1.079 126 D HN 0.543 nan 8.370 nan 0.000 0.496 127 P HA 0.010 nan 4.420 nan 0.000 0.253 127 P C -0.062 177.186 177.300 -0.087 0.000 1.260 127 P CA -0.183 62.875 63.100 -0.069 0.000 0.800 127 P CB -0.105 31.580 31.700 -0.024 0.000 1.162 128 T N 1.214 115.731 114.554 -0.061 0.000 2.709 128 T HA 0.217 4.568 4.350 0.001 0.000 0.269 128 T C 1.506 176.161 174.700 -0.076 0.000 1.008 128 T CA 1.808 63.877 62.100 -0.052 0.000 1.194 128 T CB -0.548 68.297 68.868 -0.038 0.000 0.986 128 T HN 0.429 nan 8.240 nan 0.000 0.508 129 G N 2.349 111.108 108.800 -0.069 0.000 2.201 129 G HA2 -0.276 3.685 3.960 0.001 0.000 0.212 129 G HA3 -0.276 3.685 3.960 0.001 0.000 0.212 129 G C 1.070 175.908 174.900 -0.104 0.000 0.994 129 G CA 0.145 45.197 45.100 -0.080 0.000 0.644 129 G HN 0.687 nan 8.290 nan 0.000 0.508 130 V N 2.366 122.204 119.914 -0.127 0.000 2.392 130 V HA -0.087 4.034 4.120 0.001 0.000 0.249 130 V C 2.134 178.224 176.094 -0.006 0.000 1.059 130 V CA 3.052 65.272 62.300 -0.132 0.000 1.051 130 V CB -0.227 31.549 31.823 -0.079 0.000 0.658 130 V HN 0.667 nan 8.190 nan 0.000 0.455 131 D N 0.244 120.653 120.400 0.015 0.000 2.400 131 D HA 0.055 4.695 4.640 0.001 0.000 0.243 131 D C 0.587 176.889 176.300 0.003 0.000 1.184 131 D CA 0.684 54.701 54.000 0.028 0.000 0.853 131 D CB -0.319 40.500 40.800 0.031 0.000 0.944 131 D HN 0.617 nan 8.370 nan 0.000 0.501 132 S N -1.509 114.182 115.700 -0.014 0.000 2.689 132 S HA 0.314 4.785 4.470 0.001 0.000 0.306 132 S C 0.887 175.477 174.600 -0.017 0.000 1.104 132 S CA -0.810 57.379 58.200 -0.018 0.000 0.973 132 S CB 2.495 65.678 63.200 -0.028 0.000 1.121 132 S HN 0.013 nan 8.310 nan 0.000 0.523 133 E N 0.068 120.260 120.200 -0.014 0.000 2.204 133 E HA -0.163 4.187 4.350 0.001 0.000 0.194 133 E C 1.511 178.100 176.600 -0.018 0.000 0.989 133 E CA 1.196 57.589 56.400 -0.012 0.000 0.824 133 E CB -0.069 29.626 29.700 -0.009 0.000 0.756 133 E HN 0.693 nan 8.360 nan 0.000 0.477 134 E N 0.143 120.327 120.200 -0.027 0.000 2.158 134 E HA 0.051 4.402 4.350 0.001 0.000 0.191 134 E C 0.753 177.321 176.600 -0.054 0.000 0.982 134 E CA 1.059 57.438 56.400 -0.034 0.000 0.823 134 E CB -0.116 29.563 29.700 -0.034 0.000 0.766 134 E HN 0.390 nan 8.360 nan 0.000 0.468 135 G N -0.829 107.926 108.800 -0.075 0.000 2.642 135 G HA2 -0.232 3.729 3.960 0.001 0.000 0.231 135 G HA3 -0.232 3.729 3.960 0.001 0.000 0.231 135 G C -0.712 174.071 174.900 -0.194 0.000 1.338 135 G CA -0.283 44.733 45.100 -0.141 0.000 0.883 135 G HN 0.737 nan 8.290 nan 0.000 0.570 136 V N -0.536 119.172 119.914 -0.342 0.000 2.888 136 V HA 0.794 4.915 4.120 0.001 0.000 0.309 136 V C 0.050 175.960 176.094 -0.306 0.000 1.114 136 V CA 0.363 62.462 62.300 -0.336 0.000 0.940 136 V CB 2.239 33.808 31.823 -0.423 0.000 1.021 136 V HN 1.462 nan 8.190 nan 0.000 0.426 137 T N 5.357 119.846 114.554 -0.109 0.000 2.795 137 T HA 0.607 4.957 4.350 0.001 0.000 0.282 137 T C -0.594 174.165 174.700 0.098 0.000 0.980 137 T CA -0.165 61.948 62.100 0.022 0.000 1.012 137 T CB 0.826 69.708 68.868 0.024 0.000 0.936 137 T HN 0.846 nan 8.240 nan 0.000 0.457 138 c N 2.344 121.084 118.600 0.233 0.000 2.848 138 c HA 1.002 5.573 4.570 0.001 0.000 0.317 138 c C -0.086 174.152 174.090 0.246 0.000 1.260 138 c CA -0.573 55.923 56.329 0.279 0.000 1.656 138 c CB 1.349 44.111 42.510 0.419 0.000 2.174 138 c HN 1.051 nan 8.230 nan 0.000 0.479 139 A N 0.640 123.616 122.820 0.259 0.000 2.549 139 A HA 0.837 5.158 4.320 0.001 0.000 0.297 139 A C -1.581 176.052 177.584 0.082 0.000 1.061 139 A CA -0.426 51.677 52.037 0.110 0.000 0.690 139 A CB 1.565 20.608 19.000 0.073 0.000 1.287 139 A HN 1.417 nan 8.150 nan 0.000 0.402 140 V N 1.957 121.790 119.914 -0.136 0.000 2.733 140 V HA 0.547 4.667 4.120 0.001 0.000 0.306 140 V C -0.984 174.974 176.094 -0.227 0.000 1.084 140 V CA -0.729 61.422 62.300 -0.248 0.000 0.905 140 V CB 1.874 33.307 31.823 -0.649 0.000 1.010 140 V HN 0.887 nan 8.190 nan 0.000 0.424 141 K N 6.004 126.300 120.400 -0.175 0.000 2.234 141 K HA 0.532 4.852 4.320 0.001 0.000 0.282 141 K C -1.305 174.998 176.600 -0.495 0.000 1.039 141 K CA 0.049 56.264 56.287 -0.120 0.000 0.928 141 K CB 1.141 33.717 32.500 0.126 0.000 1.039 141 K HN 0.569 nan 8.250 nan 0.000 0.470 142 F N 0.604 120.361 119.950 -0.322 0.000 2.480 142 F HA 0.602 5.129 4.527 0.001 0.000 0.329 142 F C 0.911 176.447 175.800 -0.440 0.000 1.091 142 F CA -0.350 57.414 58.000 -0.392 0.000 0.972 142 F CB 2.287 41.242 39.000 -0.076 0.000 1.150 142 F HN 0.644 nan 8.300 nan 0.000 0.467 143 G N 0.364 108.938 108.800 -0.376 0.000 2.489 143 G HA2 0.365 4.326 3.960 0.001 0.000 0.305 143 G HA3 0.365 4.326 3.960 0.001 0.000 0.305 143 G C -1.583 173.453 174.900 0.227 0.000 1.311 143 G CA -0.828 44.272 45.100 0.001 0.000 0.813 143 G HN 0.603 nan 8.290 nan 0.000 0.480 144 S N -0.972 114.936 115.700 0.346 0.000 2.579 144 S HA 0.196 4.667 4.470 0.001 0.000 0.275 144 S C 0.769 175.682 174.600 0.521 0.000 1.345 144 S CA -0.087 58.358 58.200 0.409 0.000 1.031 144 S CB 0.429 63.878 63.200 0.416 0.000 0.892 144 S HN 0.557 nan 8.310 nan 0.000 0.529 145 W N 3.439 124.892 121.300 0.255 0.000 2.630 145 W HA 0.085 4.746 4.660 0.001 0.000 0.271 145 W C 1.227 177.799 176.519 0.088 0.000 1.244 145 W CA 1.053 58.507 57.345 0.183 0.000 1.353 145 W CB 0.190 29.724 29.460 0.123 0.000 1.080 145 W HN 0.680 nan 8.180 nan 0.000 0.594 146 V N -3.117 116.853 119.914 0.094 0.000 3.502 146 V HA 0.295 4.415 4.120 0.001 0.000 0.288 146 V C -0.701 175.316 176.094 -0.128 0.000 1.461 146 V CA -0.124 62.102 62.300 -0.123 0.000 1.029 146 V CB -0.735 30.966 31.823 -0.203 0.000 0.843 146 V HN -0.054 nan 8.190 nan 0.000 0.438 147 Y N 2.495 122.887 120.300 0.154 0.000 2.341 147 Y HA 0.722 5.273 4.550 0.001 0.000 0.337 147 Y C 1.085 177.059 175.900 0.123 0.000 1.014 147 Y CA -0.089 58.094 58.100 0.138 0.000 1.111 147 Y CB 1.732 40.283 38.460 0.151 0.000 1.194 147 Y HN 0.300 nan 8.280 nan 0.000 0.462 148 S N 0.902 116.731 115.700 0.216 0.000 2.626 148 S HA 0.235 4.705 4.470 0.001 0.000 0.257 148 S C 1.467 176.020 174.600 -0.079 0.000 1.288 148 S CA -0.184 57.963 58.200 -0.088 0.000 0.980 148 S CB 0.849 63.823 63.200 -0.378 0.000 0.975 148 S HN 0.937 nan 8.310 nan 0.000 0.577 149 G N -0.619 108.002 108.800 -0.299 0.000 2.679 149 G HA2 0.050 4.011 3.960 0.001 0.000 0.212 149 G HA3 0.050 4.011 3.960 0.001 0.000 0.212 149 G C 0.491 175.388 174.900 -0.004 0.000 1.137 149 G CA -0.011 44.993 45.100 -0.161 0.000 0.787 149 G HN 0.601 nan 8.290 nan 0.000 0.534 150 F N 0.258 120.138 119.950 -0.117 0.000 2.797 150 F HA 0.314 4.841 4.527 0.001 0.000 0.302 150 F C 2.034 177.817 175.800 -0.027 0.000 1.130 150 F CA -0.207 57.756 58.000 -0.063 0.000 1.387 150 F CB 0.448 39.412 39.000 -0.060 0.000 1.107 150 F HN 0.242 nan 8.300 nan 0.000 0.577 151 E N -0.853 119.446 120.200 0.165 0.000 2.520 151 E HA 0.297 4.648 4.350 0.001 0.000 0.201 151 E C 0.086 176.674 176.600 -0.021 0.000 0.894 151 E CA 0.286 56.735 56.400 0.082 0.000 1.161 151 E CB 0.956 30.775 29.700 0.198 0.000 1.137 151 E HN 0.013 nan 8.360 nan 0.000 0.510 152 I N 2.033 122.618 120.570 0.026 0.000 2.411 152 I HA 0.237 4.407 4.170 0.001 0.000 0.284 152 I C -0.967 175.187 176.117 0.061 0.000 1.012 152 I CA -0.805 60.509 61.300 0.024 0.000 1.119 152 I CB 1.517 39.546 38.000 0.048 0.000 1.261 152 I HN -0.002 nan 8.210 nan 0.000 0.448 153 D N 6.827 127.262 120.400 0.057 0.000 2.255 153 D HA 0.527 5.168 4.640 0.001 0.000 0.249 153 D C -0.817 175.523 176.300 0.067 0.000 1.078 153 D CA 0.109 54.143 54.000 0.058 0.000 0.896 153 D CB 1.180 42.015 40.800 0.058 0.000 1.194 153 D HN 0.293 nan 8.370 nan 0.000 0.429 154 L N 2.797 124.059 121.223 0.064 0.000 2.342 154 L HA 0.579 4.919 4.340 0.001 0.000 0.271 154 L C 0.274 177.177 176.870 0.056 0.000 1.008 154 L CA -0.830 54.051 54.840 0.069 0.000 0.818 154 L CB 1.710 43.817 42.059 0.080 0.000 1.296 154 L HN 0.252 nan 8.230 nan 0.000 0.427 155 K N 0.599 121.029 120.400 0.050 0.000 2.536 155 K HA 0.573 4.894 4.320 0.001 0.000 0.269 155 K C -1.020 175.597 176.600 0.028 0.000 0.965 155 K CA -0.729 55.581 56.287 0.039 0.000 0.860 155 K CB 2.866 35.388 32.500 0.035 0.000 1.423 155 K HN 0.716 nan 8.250 nan 0.000 0.438 156 T N -2.436 112.132 114.554 0.023 0.000 2.912 156 T HA 0.288 4.639 4.350 0.001 0.000 0.288 156 T C 0.185 174.889 174.700 0.008 0.000 1.030 156 T CA -0.689 61.418 62.100 0.012 0.000 1.020 156 T CB 1.369 70.252 68.868 0.024 0.000 1.056 156 T HN 0.344 nan 8.240 nan 0.000 0.480 157 D N 0.521 120.919 120.400 -0.002 0.000 2.317 157 D HA 0.136 4.776 4.640 0.001 0.000 0.211 157 D C 0.600 176.902 176.300 0.003 0.000 0.966 157 D CA 1.037 55.036 54.000 -0.002 0.000 0.876 157 D CB 0.486 41.280 40.800 -0.010 0.000 0.927 157 D HN 0.707 nan 8.370 nan 0.000 0.519 158 T N -0.853 113.705 114.554 0.007 0.000 2.957 158 T HA 0.112 4.463 4.350 0.001 0.000 0.336 158 T C -0.832 173.878 174.700 0.017 0.000 1.462 158 T CA -0.676 61.431 62.100 0.011 0.000 1.073 158 T CB 1.495 70.368 68.868 0.009 0.000 1.319 158 T HN -0.380 nan 8.240 nan 0.000 0.485 159 D N 1.451 121.861 120.400 0.017 0.000 2.347 159 D HA 0.066 4.707 4.640 0.001 0.000 0.213 159 D C 0.506 176.816 176.300 0.017 0.000 0.985 159 D CA 0.671 54.682 54.000 0.019 0.000 0.879 159 D CB 0.354 41.164 40.800 0.017 0.000 0.919 159 D HN 0.372 nan 8.370 nan 0.000 0.526 160 Q N 1.074 120.882 119.800 0.015 0.000 2.307 160 Q HA 0.171 4.512 4.340 0.001 0.000 0.259 160 Q C -0.118 175.894 176.000 0.019 0.000 0.998 160 Q CA -0.296 55.514 55.803 0.012 0.000 0.923 160 Q CB 1.661 30.404 28.738 0.010 0.000 1.196 160 Q HN -0.027 nan 8.270 nan 0.000 0.416 161 V N 2.950 122.874 119.914 0.017 0.000 2.720 161 V HA -0.149 3.971 4.120 0.001 0.000 0.307 161 V C 0.649 176.761 176.094 0.030 0.000 1.071 161 V CA 0.169 62.487 62.300 0.031 0.000 1.199 161 V CB 0.373 32.200 31.823 0.006 0.000 0.900 161 V HN 0.644 nan 8.190 nan 0.000 0.494 162 D N 4.388 124.815 120.400 0.045 0.000 2.382 162 D HA 0.124 4.765 4.640 0.001 0.000 0.259 162 D C 0.480 176.812 176.300 0.054 0.000 1.224 162 D CA 0.282 54.309 54.000 0.044 0.000 0.894 162 D CB 0.608 41.437 40.800 0.047 0.000 1.127 162 D HN 0.457 nan 8.370 nan 0.000 0.487 163 L N 2.902 124.155 121.223 0.050 0.000 2.857 163 L HA 0.071 4.411 4.340 0.001 0.000 0.249 163 L C 2.006 178.936 176.870 0.101 0.000 1.172 163 L CA -0.084 54.802 54.840 0.076 0.000 0.980 163 L CB 0.016 42.086 42.059 0.019 0.000 1.299 163 L HN 0.378 nan 8.230 nan 0.000 0.535 164 S N -1.855 113.889 115.700 0.074 0.000 2.474 164 S HA -0.072 4.399 4.470 0.001 0.000 0.235 164 S C 1.541 176.188 174.600 0.078 0.000 0.997 164 S CA 0.920 59.161 58.200 0.069 0.000 0.949 164 S CB -0.071 63.161 63.200 0.053 0.000 0.766 164 S HN 0.289 nan 8.310 nan 0.000 0.517 165 S N 0.088 115.835 115.700 0.079 0.000 2.568 165 S HA 0.326 4.796 4.470 0.001 0.000 0.232 165 S C -0.287 174.353 174.600 0.068 0.000 0.975 165 S CA -0.718 57.514 58.200 0.054 0.000 0.949 165 S CB -0.232 62.966 63.200 -0.003 0.000 0.829 165 S HN 0.645 nan 8.310 nan 0.000 0.479 166 Y N 2.561 122.874 120.300 0.021 0.000 2.442 166 Y HA 0.190 4.740 4.550 0.001 0.000 0.330 166 Y C 0.030 175.987 175.900 0.094 0.000 1.129 166 Y CA -0.938 57.190 58.100 0.046 0.000 1.365 166 Y CB 0.158 38.639 38.460 0.035 0.000 1.233 166 Y HN 0.279 nan 8.280 nan 0.000 0.529 167 Y N 6.511 126.416 120.300 -0.657 0.000 2.713 167 Y HA 0.221 4.772 4.550 0.001 0.000 0.341 167 Y C 0.963 176.757 175.900 -0.176 0.000 1.167 167 Y CA -0.486 57.388 58.100 -0.377 0.000 1.503 167 Y CB 0.439 38.650 38.460 -0.416 0.000 1.199 167 Y HN 0.799 nan 8.280 nan 0.000 0.525 168 A N 3.611 126.262 122.820 -0.281 0.000 2.019 168 A HA -0.118 4.203 4.320 0.001 0.000 0.219 168 A C 1.814 179.130 177.584 -0.447 0.000 1.164 168 A CA 1.823 53.722 52.037 -0.229 0.000 0.644 168 A CB -0.361 18.577 19.000 -0.104 0.000 0.805 168 A HN 0.650 nan 8.150 nan 0.000 0.449 169 S N -0.336 114.726 115.700 -1.064 0.000 2.574 169 S HA 0.219 4.689 4.470 0.001 0.000 0.242 169 S C 0.581 174.757 174.600 -0.708 0.000 0.982 169 S CA 0.010 57.748 58.200 -0.770 0.000 0.977 169 S CB -0.103 62.821 63.200 -0.460 0.000 0.814 169 S HN 0.510 nan 8.310 nan 0.000 0.464 170 S N 1.942 117.231 115.700 -0.685 0.000 2.558 170 S HA 0.025 4.496 4.470 0.001 0.000 0.287 170 S C 1.437 175.998 174.600 -0.064 0.000 1.321 170 S CA -0.076 58.075 58.200 -0.082 0.000 1.048 170 S CB 0.384 63.632 63.200 0.080 0.000 0.844 170 S HN 0.215 nan 8.310 nan 0.000 0.512 171 K N 2.319 122.668 120.400 -0.085 0.000 2.280 171 K HA -0.050 4.270 4.320 0.001 0.000 0.202 171 K C -0.353 175.877 176.600 -0.618 0.000 1.047 171 K CA 1.169 57.233 56.287 -0.372 0.000 0.942 171 K CB -0.214 31.980 32.500 -0.511 0.000 0.739 171 K HN 0.652 nan 8.250 nan 0.000 0.457 172 Y N 1.224 121.631 120.300 0.180 0.000 2.364 172 Y HA 0.190 4.741 4.550 0.001 0.000 0.340 172 Y C 0.289 176.344 175.900 0.257 0.000 0.975 172 Y CA -1.459 56.783 58.100 0.238 0.000 1.089 172 Y CB 1.239 39.882 38.460 0.305 0.000 1.192 172 Y HN -0.009 nan 8.280 nan 0.000 0.454 173 E N 2.741 123.110 120.200 0.282 0.000 2.242 173 E HA 0.524 4.874 4.350 0.001 0.000 0.275 173 E C -1.062 175.577 176.600 0.066 0.000 1.002 173 E CA -0.805 55.679 56.400 0.141 0.000 0.841 173 E CB 1.434 31.181 29.700 0.080 0.000 1.109 173 E HN 0.385 nan 8.360 nan 0.000 0.394 174 I N 3.914 124.388 120.570 -0.159 0.000 2.342 174 I HA 0.061 4.231 4.170 0.001 0.000 0.291 174 I C 0.902 176.983 176.117 -0.060 0.000 1.010 174 I CA -0.326 60.876 61.300 -0.163 0.000 1.308 174 I CB 0.840 38.588 38.000 -0.419 0.000 1.400 174 I HN 0.812 nan 8.210 nan 0.000 0.488 175 L N 4.273 125.499 121.223 0.005 0.000 2.316 175 L HA 0.092 4.432 4.340 0.001 0.000 0.207 175 L C 0.691 177.557 176.870 -0.006 0.000 1.070 175 L CA 0.547 55.389 54.840 0.002 0.000 0.820 175 L CB 0.043 42.110 42.059 0.014 0.000 0.992 175 L HN 0.797 nan 8.230 nan 0.000 0.466 176 S N -0.991 114.710 115.700 0.001 0.000 2.547 176 S HA 0.782 5.253 4.470 0.001 0.000 0.270 176 S C -1.095 173.501 174.600 -0.008 0.000 1.150 176 S CA -0.411 57.785 58.200 -0.007 0.000 0.850 176 S CB 2.423 65.624 63.200 0.002 0.000 1.118 176 S HN 0.079 nan 8.310 nan 0.000 0.461 177 A N 1.667 124.474 122.820 -0.021 0.000 2.442 177 A HA 0.830 5.151 4.320 0.001 0.000 0.284 177 A C -0.211 177.358 177.584 -0.025 0.000 1.058 177 A CA -0.311 51.707 52.037 -0.031 0.000 0.738 177 A CB 1.063 20.030 19.000 -0.055 0.000 1.242 177 A HN 1.728 nan 8.150 nan 0.000 0.421 178 T N -0.179 114.358 114.554 -0.027 0.000 2.924 178 T HA 0.768 5.118 4.350 0.001 0.000 0.291 178 T C -0.723 173.960 174.700 -0.028 0.000 1.045 178 T CA -0.665 61.426 62.100 -0.015 0.000 1.015 178 T CB 1.656 70.522 68.868 -0.003 0.000 1.103 178 T HN 0.976 nan 8.240 nan 0.000 0.496 179 Q N 0.529 120.330 119.800 0.001 0.000 2.444 179 Q HA 0.552 4.893 4.340 0.001 0.000 0.251 179 Q C -1.553 174.470 176.000 0.038 0.000 0.939 179 Q CA -0.843 54.972 55.803 0.020 0.000 0.740 179 Q CB 1.377 30.167 28.738 0.087 0.000 1.308 179 Q HN 0.621 nan 8.270 nan 0.000 0.461 180 T N 1.708 116.284 114.554 0.036 0.000 2.848 180 T HA 0.414 4.764 4.350 0.001 0.000 0.285 180 T C -0.667 174.061 174.700 0.048 0.000 0.995 180 T CA -0.762 61.360 62.100 0.037 0.000 0.970 180 T CB 1.779 70.663 68.868 0.027 0.000 0.976 180 T HN 0.553 nan 8.240 nan 0.000 0.441 181 R N 2.390 122.918 120.500 0.046 0.000 2.442 181 R HA 0.229 4.570 4.340 0.001 0.000 0.291 181 R C -0.489 175.838 176.300 0.046 0.000 1.069 181 R CA 0.080 56.210 56.100 0.050 0.000 1.022 181 R CB 0.384 30.710 30.300 0.043 0.000 0.976 181 R HN 0.631 nan 8.270 nan 0.000 0.443 182 Q N 2.479 122.310 119.800 0.053 0.000 2.377 182 Q HA 0.467 4.808 4.340 0.001 0.000 0.271 182 Q C -1.305 174.714 176.000 0.031 0.000 1.077 182 Q CA -1.132 54.697 55.803 0.044 0.000 0.820 182 Q CB 2.999 31.768 28.738 0.052 0.000 1.347 182 Q HN 0.336 nan 8.270 nan 0.000 0.444 183 V N 1.882 121.802 119.914 0.011 0.000 2.448 183 V HA 0.331 4.451 4.120 0.001 0.000 0.295 183 V C -0.494 175.565 176.094 -0.058 0.000 1.025 183 V CA -0.845 61.432 62.300 -0.038 0.000 0.859 183 V CB 1.473 33.282 31.823 -0.023 0.000 0.988 183 V HN 0.687 nan 8.190 nan 0.000 0.431 184 Q N 2.675 122.387 119.800 -0.147 0.000 2.306 184 Q HA 0.639 4.979 4.340 0.001 0.000 0.265 184 Q C -1.381 174.356 176.000 -0.438 0.000 1.022 184 Q CA -0.790 54.874 55.803 -0.232 0.000 0.853 184 Q CB 2.698 31.240 28.738 -0.327 0.000 1.327 184 Q HN 0.780 nan 8.270 nan 0.000 0.449 185 H N -0.041 118.836 119.070 -0.322 0.000 2.622 185 H HA 0.434 4.990 4.556 0.001 0.000 0.363 185 H C -1.303 173.790 175.328 -0.393 0.000 1.151 185 H CA -0.356 55.514 56.048 -0.298 0.000 1.184 185 H CB 1.103 30.784 29.762 -0.136 0.000 1.643 185 H HN 0.430 nan 8.280 nan 0.000 0.531 186 Y N -0.099 120.307 120.300 0.177 0.000 2.420 186 Y HA 0.148 4.699 4.550 0.001 0.000 0.334 186 Y C 1.552 177.504 175.900 0.086 0.000 1.094 186 Y CA -0.921 57.228 58.100 0.082 0.000 1.126 186 Y CB 1.670 40.136 38.460 0.011 0.000 1.217 186 Y HN 0.730 nan 8.280 nan 0.000 0.462 187 S N -1.006 114.826 115.700 0.220 0.000 2.419 187 S HA -0.227 4.243 4.470 0.001 0.000 0.233 187 S C 1.820 176.487 174.600 0.111 0.000 1.016 187 S CA 1.238 59.513 58.200 0.125 0.000 0.974 187 S CB -1.175 62.075 63.200 0.084 0.000 0.786 187 S HN 0.893 nan 8.310 nan 0.000 0.492 188 C N 0.357 119.733 119.300 0.126 0.000 2.435 188 C HA 0.308 4.769 4.460 0.001 0.000 0.279 188 C C 1.156 176.215 174.990 0.114 0.000 1.321 188 C CA -1.220 57.856 59.018 0.097 0.000 1.752 188 C CB -1.819 25.967 27.740 0.076 0.000 1.959 188 C HN 0.593 nan 8.230 nan 0.000 0.500 189 C N 1.368 120.764 119.300 0.160 0.000 2.482 189 C HA 0.490 4.951 4.460 0.001 0.000 0.317 189 C C -0.903 174.181 174.990 0.156 0.000 1.197 189 C CA -0.640 58.480 59.018 0.170 0.000 1.432 189 C CB 1.619 29.508 27.740 0.247 0.000 2.062 189 C HN 0.348 nan 8.230 nan 0.000 0.471 190 P HA -0.084 nan 4.420 nan 0.000 0.219 190 P C 0.371 177.645 177.300 -0.042 0.000 1.150 190 P CA 1.270 64.458 63.100 0.147 0.000 0.814 190 P CB 0.012 31.855 31.700 0.238 0.000 0.787 191 E N 2.661 122.686 120.200 -0.293 0.000 2.414 191 E HA 0.093 4.443 4.350 0.001 0.000 0.263 191 E C -2.375 173.643 176.600 -0.971 0.000 1.000 191 E CA -2.031 53.713 56.400 -1.093 0.000 0.914 191 E CB -0.293 28.918 29.700 -0.815 0.000 0.948 191 E HN 0.221 nan 8.360 nan 0.000 0.444 192 P HA 0.193 nan 4.420 nan 0.000 0.281 192 P C -1.271 175.463 177.300 -0.944 0.000 1.249 192 P CA -0.399 62.066 63.100 -1.060 0.000 0.810 192 P CB 0.274 31.517 31.700 -0.761 0.000 1.008 193 Y N 1.306 121.336 120.300 -0.451 0.000 2.328 193 Y HA 0.484 5.034 4.550 0.001 0.000 0.337 193 Y C 0.564 176.373 175.900 -0.152 0.000 0.966 193 Y CA -0.478 57.485 58.100 -0.227 0.000 1.136 193 Y CB 1.298 39.643 38.460 -0.192 0.000 1.170 193 Y HN 0.125 nan 8.280 nan 0.000 0.470 194 I N 3.694 124.298 120.570 0.056 0.000 2.530 194 I HA 0.470 4.640 4.170 0.001 0.000 0.297 194 I C -1.064 175.143 176.117 0.150 0.000 1.011 194 I CA -0.742 60.594 61.300 0.060 0.000 1.107 194 I CB 2.070 40.081 38.000 0.019 0.000 1.285 194 I HN 0.645 nan 8.210 nan 0.000 0.436 195 D N 3.674 124.156 120.400 0.136 0.000 2.579 195 D HA 0.587 5.227 4.640 0.001 0.000 0.257 195 D C -1.421 174.947 176.300 0.112 0.000 1.176 195 D CA -0.626 53.462 54.000 0.148 0.000 0.914 195 D CB 2.020 42.944 40.800 0.206 0.000 1.431 195 D HN 0.132 nan 8.370 nan 0.000 0.454 196 V N 1.086 121.075 119.914 0.124 0.000 2.417 196 V HA 0.444 4.565 4.120 0.001 0.000 0.291 196 V C -0.572 175.601 176.094 0.131 0.000 1.024 196 V CA -0.798 61.579 62.300 0.127 0.000 0.861 196 V CB 1.144 33.059 31.823 0.154 0.000 0.985 196 V HN 0.635 nan 8.190 nan 0.000 0.436 197 N N 4.188 122.935 118.700 0.077 0.000 2.439 197 N HA 0.316 5.056 4.740 0.001 0.000 0.249 197 N C -0.898 174.604 175.510 -0.014 0.000 1.003 197 N CA -0.429 52.646 53.050 0.042 0.000 0.942 197 N CB 1.232 39.743 38.487 0.040 0.000 1.115 197 N HN 0.572 nan 8.380 nan 0.000 0.505 198 L N 5.337 126.513 121.223 -0.078 0.000 2.295 198 L HA 0.423 4.763 4.340 0.001 0.000 0.288 198 L C -1.166 175.617 176.870 -0.145 0.000 1.079 198 L CA -0.324 54.382 54.840 -0.223 0.000 0.830 198 L CB 0.524 42.281 42.059 -0.504 0.000 1.200 198 L HN 0.280 nan 8.230 nan 0.000 0.438 199 V N 6.211 126.074 119.914 -0.084 0.000 2.357 199 V HA 0.489 4.610 4.120 0.001 0.000 0.284 199 V C -0.346 175.747 176.094 -0.002 0.000 1.018 199 V CA -0.642 61.648 62.300 -0.017 0.000 0.841 199 V CB 1.601 33.428 31.823 0.006 0.000 0.991 199 V HN 0.465 nan 8.190 nan 0.000 0.437 200 V N 4.793 124.743 119.914 0.060 0.000 2.444 200 V HA 0.480 4.601 4.120 0.001 0.000 0.294 200 V C -0.114 176.140 176.094 0.267 0.000 1.022 200 V CA -0.906 61.460 62.300 0.110 0.000 0.850 200 V CB 1.735 33.587 31.823 0.049 0.000 0.992 200 V HN 0.835 nan 8.190 nan 0.000 0.426 201 K N 5.579 126.095 120.400 0.193 0.000 2.265 201 K HA 0.722 5.042 4.320 0.001 0.000 0.267 201 K C -1.263 175.473 176.600 0.227 0.000 0.994 201 K CA -0.407 55.976 56.287 0.160 0.000 0.860 201 K CB 1.129 33.658 32.500 0.049 0.000 1.099 201 K HN 0.661 nan 8.250 nan 0.000 0.448 202 F N 1.371 121.319 119.950 -0.002 0.000 2.662 202 F HA 0.639 5.166 4.527 0.001 0.000 0.312 202 F C -1.161 174.675 175.800 0.060 0.000 1.113 202 F CA -1.262 56.749 58.000 0.019 0.000 0.951 202 F CB 1.159 40.174 39.000 0.025 0.000 1.344 202 F HN 0.506 nan 8.300 nan 0.000 0.462 203 R N 0.003 120.616 120.500 0.188 0.000 2.764 203 R HA 0.477 4.817 4.340 0.001 0.000 0.270 203 R C -1.667 174.824 176.300 0.319 0.000 1.014 203 R CA -1.036 55.143 56.100 0.132 0.000 0.904 203 R CB 1.673 31.995 30.300 0.036 0.000 1.236 203 R HN 0.771 nan 8.270 nan 0.000 0.466 204 E N 1.702 122.053 120.200 0.252 0.000 2.415 204 E HA -0.010 4.341 4.350 0.001 0.000 0.263 204 E C -0.173 176.445 176.600 0.030 0.000 0.995 204 E CA 0.099 56.560 56.400 0.102 0.000 0.915 204 E CB 0.928 30.656 29.700 0.047 0.000 0.951 204 E HN 0.270 nan 8.360 nan 0.000 0.449 205 R N 0.000 120.478 120.500 -0.036 0.000 2.786 205 R HA 0.000 4.341 4.340 0.001 0.000 0.208 205 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 205 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535