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 3epx_1_B DATA FIRST_RESID 2 DATA SEQUENCE AKNVVLDHDG NLDDFVAMVL LASNTEKVRL IGALCTDADC FVENGFNVTG DATA SEQUENCE KIMCLMHNNM NLPLFPIGKS AATAVNPFPK EWRCLAKNMD DMPILNIPEN DATA SEQUENCE VELWDKIKAE NEKYEGQQLL ADLVMNSEEK VTICVTGPLS NVAWCIDKYG DATA SEQUENCE EKFTSKVEEC VIMGGAVDVR GNVFLPSTDG TAEWNIYWDP ASAKTVFGCP DATA SEQUENCE GLRRIMFSLD STNTVPVRSP YVQRFGEQTN FLLSILVGTM WAMCTHCELL DATA SEQUENCE RXXDGYYAWD ALTAAYVVDQ KVANVDPVPI DVVVDKQPNE GATVRTDAEN DATA SEQUENCE YPLTFVARNP EAEFFLDMLL RSARAC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.577 177.584 -0.011 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 1.551 121.942 120.400 -0.015 0.000 2.118 3 K HA 0.607 4.926 4.320 -0.001 0.000 0.254 3 K C -0.705 175.882 176.600 -0.022 0.000 0.961 3 K CA -0.880 55.397 56.287 -0.018 0.000 0.876 3 K CB 0.985 33.474 32.500 -0.019 0.000 1.077 3 K HN 0.473 nan 8.250 nan 0.000 0.440 4 N N 1.081 119.767 118.700 -0.024 0.000 2.497 4 N HA 0.161 4.900 4.740 -0.001 0.000 0.268 4 N C -1.014 174.474 175.510 -0.037 0.000 1.171 4 N CA -0.266 52.766 53.050 -0.030 0.000 0.948 4 N CB 1.159 39.630 38.487 -0.027 0.000 1.069 4 N HN 0.360 nan 8.380 nan 0.000 0.460 5 V N 2.172 122.054 119.914 -0.054 0.000 2.709 5 V HA 0.441 4.560 4.120 -0.001 0.000 0.308 5 V C -0.191 175.853 176.094 -0.083 0.000 1.062 5 V CA -0.835 61.431 62.300 -0.056 0.000 0.901 5 V CB 2.330 34.119 31.823 -0.057 0.000 1.003 5 V HN 0.262 nan 8.190 nan 0.000 0.425 6 V N 5.000 124.884 119.914 -0.051 0.000 2.495 6 V HA 0.490 4.609 4.120 -0.001 0.000 0.298 6 V C -0.552 175.528 176.094 -0.024 0.000 1.031 6 V CA -0.663 61.607 62.300 -0.050 0.000 0.871 6 V CB 1.798 33.619 31.823 -0.003 0.000 0.988 6 V HN 0.669 nan 8.190 nan 0.000 0.432 7 L N 4.219 125.423 121.223 -0.030 0.000 2.265 7 L HA 0.601 4.940 4.340 -0.001 0.000 0.289 7 L C -0.407 176.513 176.870 0.084 0.000 1.033 7 L CA 0.214 55.072 54.840 0.031 0.000 0.814 7 L CB 1.097 43.174 42.059 0.029 0.000 1.203 7 L HN 0.688 nan 8.230 nan 0.000 0.423 8 D N 3.915 124.354 120.400 0.065 0.000 2.473 8 D HA 0.284 4.923 4.640 -0.001 0.000 0.226 8 D C -0.674 175.639 176.300 0.022 0.000 1.089 8 D CA -0.096 53.918 54.000 0.023 0.000 0.883 8 D CB 0.227 41.046 40.800 0.032 0.000 1.029 8 D HN 0.756 nan 8.370 nan 0.000 0.517 9 H N -0.152 118.883 119.070 -0.059 0.000 2.812 9 H HA 0.610 5.165 4.556 -0.002 0.000 0.355 9 H C -0.553 174.673 175.328 -0.169 0.000 1.207 9 H CA -0.846 55.128 56.048 -0.124 0.000 1.217 9 H CB 1.277 30.942 29.762 -0.161 0.000 1.874 9 H HN 0.015 nan 8.280 nan 0.000 0.581 10 D N -0.412 119.921 120.400 -0.110 0.000 2.720 10 D HA 0.165 4.804 4.640 -0.001 0.000 0.285 10 D C 0.930 177.119 176.300 -0.185 0.000 1.359 10 D CA -0.072 53.785 54.000 -0.239 0.000 0.818 10 D CB -0.296 40.272 40.800 -0.387 0.000 1.108 10 D HN 1.190 nan 8.370 nan 0.000 0.474 11 G N 0.783 109.567 108.800 -0.027 0.000 2.179 11 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.257 11 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.257 11 G C 0.133 174.824 174.900 -0.349 0.000 1.010 11 G CA 0.229 45.138 45.100 -0.318 0.000 0.736 11 G HN 0.547 nan 8.290 nan 0.000 0.513 12 N N -0.935 117.553 118.700 -0.354 0.000 2.476 12 N HA 0.471 5.210 4.740 -0.001 0.000 0.287 12 N C 2.040 177.507 175.510 -0.071 0.000 1.262 12 N CA -0.341 52.625 53.050 -0.140 0.000 0.980 12 N CB 0.596 39.018 38.487 -0.109 0.000 1.163 12 N HN 0.032 nan 8.380 nan 0.000 0.592 13 L N 0.136 121.475 121.223 0.192 0.000 2.017 13 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 13 L C 1.894 178.930 176.870 0.277 0.000 1.073 13 L CA 1.255 56.255 54.840 0.267 0.000 0.745 13 L CB -0.549 41.630 42.059 0.199 0.000 0.894 13 L HN 0.652 nan 8.230 nan 0.000 0.432 14 D N -0.742 119.942 120.400 0.473 0.000 2.269 14 D HA -0.187 4.452 4.640 -0.001 0.000 0.208 14 D C 1.343 177.719 176.300 0.127 0.000 0.963 14 D CA 1.088 55.370 54.000 0.470 0.000 0.864 14 D CB -0.447 40.806 40.800 0.755 0.000 0.936 14 D HN 0.341 nan 8.370 nan 0.000 0.505 15 D N -0.270 120.088 120.400 -0.071 0.000 2.123 15 D HA -0.132 4.507 4.640 -0.001 0.000 0.196 15 D C 1.423 177.473 176.300 -0.416 0.000 0.992 15 D CA 1.045 54.853 54.000 -0.319 0.000 0.833 15 D CB -0.276 40.188 40.800 -0.560 0.000 0.954 15 D HN 0.196 nan 8.370 nan 0.000 0.455 16 F N 0.093 119.951 119.950 -0.154 0.000 2.293 16 F HA -0.016 4.509 4.527 -0.002 0.000 0.297 16 F C 2.249 177.928 175.800 -0.202 0.000 1.089 16 F CA 0.234 58.108 58.000 -0.209 0.000 1.377 16 F CB -0.741 38.151 39.000 -0.180 0.000 1.051 16 F HN -0.125 nan 8.300 nan 0.000 0.511 17 V N 0.108 119.978 119.914 -0.073 0.000 2.343 17 V HA -0.282 3.837 4.120 -0.001 0.000 0.247 17 V C 2.641 178.677 176.094 -0.097 0.000 1.051 17 V CA 1.685 63.852 62.300 -0.221 0.000 1.036 17 V CB -1.422 30.081 31.823 -0.534 0.000 0.654 17 V HN 0.332 nan 8.190 nan 0.000 0.451 18 A N -0.277 122.519 122.820 -0.040 0.000 1.883 18 A HA -0.302 4.017 4.320 -0.001 0.000 0.217 18 A C 2.308 179.869 177.584 -0.038 0.000 1.186 18 A CA 2.483 54.511 52.037 -0.016 0.000 0.624 18 A CB -0.557 18.432 19.000 -0.018 0.000 0.822 18 A HN 0.522 nan 8.150 nan 0.000 0.444 19 M N -0.240 119.323 119.600 -0.062 0.000 2.080 19 M HA -0.156 4.323 4.480 -0.001 0.000 0.260 19 M C 1.970 178.258 176.300 -0.019 0.000 1.068 19 M CA 2.199 57.476 55.300 -0.039 0.000 1.109 19 M CB -0.297 32.296 32.600 -0.012 0.000 1.342 19 M HN 0.220 nan 8.290 nan 0.000 0.405 20 V N 1.049 120.944 119.914 -0.032 0.000 2.287 20 V HA -0.319 3.800 4.120 -0.001 0.000 0.248 20 V C 2.426 178.499 176.094 -0.036 0.000 1.053 20 V CA 1.955 64.230 62.300 -0.043 0.000 1.027 20 V CB -0.795 30.975 31.823 -0.088 0.000 0.646 20 V HN 0.545 nan 8.190 nan 0.000 0.447 21 L N -0.918 120.285 121.223 -0.033 0.000 2.012 21 L HA -0.233 4.106 4.340 -0.001 0.000 0.210 21 L C 2.395 179.258 176.870 -0.013 0.000 1.073 21 L CA 1.754 56.587 54.840 -0.013 0.000 0.748 21 L CB -0.381 41.696 42.059 0.030 0.000 0.891 21 L HN 0.311 nan 8.230 nan 0.000 0.431 22 L N -1.122 120.090 121.223 -0.018 0.000 2.027 22 L HA -0.170 4.169 4.340 -0.001 0.000 0.206 22 L C 2.809 179.658 176.870 -0.035 0.000 1.074 22 L CA 1.159 55.981 54.840 -0.030 0.000 0.745 22 L CB -0.750 41.279 42.059 -0.049 0.000 0.898 22 L HN 0.232 nan 8.230 nan 0.000 0.433 23 A N 0.203 123.007 122.820 -0.025 0.000 1.902 23 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 23 A C 2.507 180.100 177.584 0.015 0.000 1.181 23 A CA 1.976 54.017 52.037 0.008 0.000 0.623 23 A CB -0.673 18.369 19.000 0.068 0.000 0.818 23 A HN 0.522 nan 8.150 nan 0.000 0.443 24 S N -0.195 115.504 115.700 -0.001 0.000 2.453 24 S HA -0.024 4.445 4.470 -0.001 0.000 0.231 24 S C 0.829 175.420 174.600 -0.015 0.000 1.005 24 S CA 0.582 58.776 58.200 -0.009 0.000 0.949 24 S CB -0.407 62.777 63.200 -0.027 0.000 0.774 24 S HN 0.500 nan 8.310 nan 0.000 0.510 25 N N 2.848 121.537 118.700 -0.017 0.000 3.331 25 N HA 0.111 4.850 4.740 -0.001 0.000 0.303 25 N C 0.940 176.443 175.510 -0.012 0.000 1.326 25 N CA 0.641 53.679 53.050 -0.019 0.000 1.207 25 N CB 0.752 39.227 38.487 -0.020 0.000 1.477 25 N HN 0.696 nan 8.380 nan 0.000 0.541 26 T N -2.445 112.106 114.554 -0.005 0.000 2.929 26 T HA -0.113 4.236 4.350 -0.001 0.000 0.271 26 T C 1.368 176.067 174.700 -0.001 0.000 1.085 26 T CA 1.033 63.134 62.100 0.002 0.000 1.125 26 T CB 0.041 68.916 68.868 0.012 0.000 0.874 26 T HN 0.306 nan 8.240 nan 0.000 0.494 27 E N 0.741 120.938 120.200 -0.005 0.000 2.150 27 E HA -0.059 4.291 4.350 -0.001 0.000 0.193 27 E C 2.195 178.791 176.600 -0.006 0.000 0.985 27 E CA 0.764 57.161 56.400 -0.004 0.000 0.814 27 E CB 0.096 29.793 29.700 -0.006 0.000 0.752 27 E HN 0.397 nan 8.360 nan 0.000 0.466 28 K N -0.195 120.200 120.400 -0.008 0.000 2.313 28 K HA 0.172 4.491 4.320 -0.001 0.000 0.197 28 K C 0.130 176.722 176.600 -0.014 0.000 1.061 28 K CA 0.320 56.601 56.287 -0.010 0.000 0.980 28 K CB 1.218 33.713 32.500 -0.009 0.000 0.888 28 K HN -0.094 nan 8.250 nan 0.000 0.502 29 V N 2.279 122.184 119.914 -0.016 0.000 2.525 29 V HA 0.323 4.442 4.120 -0.001 0.000 0.299 29 V C -0.573 175.506 176.094 -0.025 0.000 1.034 29 V CA -0.971 61.315 62.300 -0.024 0.000 0.863 29 V CB 2.265 34.070 31.823 -0.029 0.000 0.999 29 V HN 0.077 nan 8.190 nan 0.000 0.423 30 R N 4.237 124.720 120.500 -0.029 0.000 2.204 30 R HA 0.461 4.800 4.340 -0.001 0.000 0.341 30 R C -0.946 175.312 176.300 -0.070 0.000 1.035 30 R CA -0.759 55.325 56.100 -0.027 0.000 0.887 30 R CB 0.823 31.117 30.300 -0.009 0.000 1.114 30 R HN 0.581 nan 8.270 nan 0.000 0.473 31 L N 7.868 129.019 121.223 -0.120 0.000 2.363 31 L HA 0.180 4.519 4.340 -0.001 0.000 0.286 31 L C 0.685 177.351 176.870 -0.340 0.000 1.106 31 L CA 0.326 54.987 54.840 -0.298 0.000 0.859 31 L CB 0.671 42.449 42.059 -0.469 0.000 1.223 31 L HN 0.770 nan 8.230 nan 0.000 0.446 32 I N 1.407 121.846 120.570 -0.219 0.000 3.883 32 I HA 0.610 4.779 4.170 -0.001 0.000 0.326 32 I C 0.683 176.770 176.117 -0.051 0.000 1.283 32 I CA 0.157 61.410 61.300 -0.078 0.000 1.161 32 I CB -0.164 37.820 38.000 -0.027 0.000 1.012 32 I HN 0.581 nan 8.210 nan 0.000 0.421 33 G N 0.711 109.379 108.800 -0.219 0.000 2.355 33 G HA2 0.642 4.601 3.960 -0.001 0.000 0.296 33 G HA3 0.642 4.601 3.960 -0.001 0.000 0.296 33 G C -2.020 172.834 174.900 -0.077 0.000 1.507 33 G CA -0.167 44.919 45.100 -0.023 0.000 0.823 33 G HN 0.435 nan 8.290 nan 0.000 0.569 34 A N -0.253 122.656 122.820 0.148 0.000 2.539 34 A HA 0.996 5.315 4.320 -0.001 0.000 0.296 34 A C -0.718 176.963 177.584 0.160 0.000 1.073 34 A CA -0.491 51.645 52.037 0.165 0.000 0.700 34 A CB 1.595 20.783 19.000 0.314 0.000 1.296 34 A HN 2.101 nan 8.150 nan 0.000 0.405 35 L N -1.138 120.129 121.223 0.075 0.000 2.409 35 L HA 0.918 5.257 4.340 -0.001 0.000 0.262 35 L C -0.695 176.031 176.870 -0.240 0.000 0.992 35 L CA -0.750 54.091 54.840 0.001 0.000 0.817 35 L CB 1.607 43.657 42.059 -0.016 0.000 1.350 35 L HN 0.734 nan 8.230 nan 0.000 0.411 36 C N 1.084 120.263 119.300 -0.201 0.000 2.408 36 C HA 0.822 5.281 4.460 -0.001 0.000 0.321 36 C C 0.207 175.079 174.990 -0.196 0.000 1.245 36 C CA 0.213 58.992 59.018 -0.398 0.000 1.523 36 C CB 1.431 29.079 27.740 -0.152 0.000 2.178 36 C HN 0.959 nan 8.230 nan 0.000 0.488 37 T N 3.492 117.896 114.554 -0.250 0.000 2.859 37 T HA 0.206 4.555 4.350 -0.001 0.000 0.281 37 T C -0.011 174.576 174.700 -0.188 0.000 1.005 37 T CA -0.010 61.974 62.100 -0.193 0.000 1.025 37 T CB 1.267 69.976 68.868 -0.265 0.000 0.977 37 T HN 0.731 nan 8.240 nan 0.000 0.458 38 D N 1.826 122.191 120.400 -0.058 0.000 2.948 38 D HA 0.328 4.967 4.640 -0.001 0.000 0.241 38 D C 0.872 177.186 176.300 0.023 0.000 1.198 38 D CA -0.172 53.853 54.000 0.041 0.000 0.926 38 D CB -0.366 40.543 40.800 0.183 0.000 1.151 38 D HN 0.590 nan 8.370 nan 0.000 0.441 39 A N 0.114 122.724 122.820 -0.349 0.000 2.686 39 A HA 0.101 4.420 4.320 -0.001 0.000 0.221 39 A C 1.438 178.773 177.584 -0.414 0.000 2.249 39 A CA -0.140 51.545 52.037 -0.586 0.000 1.005 39 A CB -0.222 17.951 19.000 -1.377 0.000 1.391 39 A HN 0.180 nan 8.150 nan 0.000 0.536 40 D N -0.005 119.832 120.400 -0.939 0.000 2.504 40 D HA 0.211 4.850 4.640 -0.001 0.000 0.243 40 D C -0.057 175.937 176.300 -0.510 0.000 1.203 40 D CA 0.528 53.863 54.000 -1.109 0.000 0.847 40 D CB -0.722 39.216 40.800 -1.436 0.000 0.973 40 D HN 0.593 nan 8.370 nan 0.000 0.490 41 C N -2.519 116.548 119.300 -0.388 0.000 3.295 41 C HA 0.616 5.075 4.460 -0.001 0.000 0.341 41 C C -0.978 173.808 174.990 -0.341 0.000 1.418 41 C CA -1.343 57.514 59.018 -0.269 0.000 1.240 41 C CB 0.262 27.965 27.740 -0.062 0.000 1.562 41 C HN -0.050 nan 8.230 nan 0.000 0.457 42 F N 1.340 121.343 119.950 0.088 0.000 2.404 42 F HA 0.466 4.992 4.527 -0.001 0.000 0.358 42 F C 1.360 177.228 175.800 0.113 0.000 1.120 42 F CA -0.069 57.992 58.000 0.101 0.000 1.144 42 F CB 1.374 40.434 39.000 0.100 0.000 1.133 42 F HN 0.643 nan 8.300 nan 0.000 0.495 43 V N 3.515 123.578 119.914 0.249 0.000 2.380 43 V HA -0.247 3.872 4.120 -0.001 0.000 0.251 43 V C 2.051 178.291 176.094 0.243 0.000 1.063 43 V CA 2.169 64.582 62.300 0.188 0.000 1.055 43 V CB -0.096 31.799 31.823 0.119 0.000 0.657 43 V HN 0.727 nan 8.190 nan 0.000 0.455 44 E N 0.365 120.704 120.200 0.231 0.000 2.085 44 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 44 E C 2.045 178.839 176.600 0.324 0.000 0.994 44 E CA 1.560 58.105 56.400 0.242 0.000 0.801 44 E CB -0.564 29.235 29.700 0.164 0.000 0.743 44 E HN 0.687 nan 8.360 nan 0.000 0.453 45 N N 0.371 119.248 118.700 0.295 0.000 2.135 45 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 45 N C 2.006 177.694 175.510 0.296 0.000 1.027 45 N CA 1.318 54.530 53.050 0.270 0.000 0.849 45 N CB -0.755 37.894 38.487 0.270 0.000 1.002 45 N HN 0.247 nan 8.380 nan 0.000 0.425 46 G N 0.679 109.692 108.800 0.355 0.000 2.440 46 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.218 46 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.218 46 G C 1.410 176.597 174.900 0.478 0.000 1.154 46 G CA 0.440 45.829 45.100 0.482 0.000 0.767 46 G HN 0.297 nan 8.290 nan 0.000 0.552 47 F N 1.562 121.661 119.950 0.249 0.000 2.102 47 F HA -0.070 4.455 4.527 -0.002 0.000 0.298 47 F C 2.357 178.283 175.800 0.211 0.000 1.105 47 F CA 1.950 60.094 58.000 0.240 0.000 1.239 47 F CB -0.438 38.701 39.000 0.232 0.000 0.991 47 F HN 0.158 nan 8.300 nan 0.000 0.474 48 N N 0.093 118.945 118.700 0.253 0.000 2.120 48 N HA -0.171 4.568 4.740 -0.001 0.000 0.188 48 N C 1.880 177.213 175.510 -0.295 0.000 1.024 48 N CA 1.671 54.789 53.050 0.112 0.000 0.852 48 N CB -0.068 38.590 38.487 0.286 0.000 1.003 48 N HN 0.235 nan 8.380 nan 0.000 0.424 49 V N 0.878 120.657 119.914 -0.225 0.000 2.358 49 V HA -0.177 3.943 4.120 -0.001 0.000 0.246 49 V C 2.231 177.971 176.094 -0.589 0.000 1.047 49 V CA 1.644 63.640 62.300 -0.506 0.000 1.035 49 V CB -0.836 30.525 31.823 -0.769 0.000 0.658 49 V HN 0.374 nan 8.190 nan 0.000 0.452 50 T N 0.638 115.019 114.554 -0.288 0.000 2.635 50 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 50 T C 1.938 176.308 174.700 -0.550 0.000 1.040 50 T CA 1.794 63.793 62.100 -0.168 0.000 1.156 50 T CB -0.767 68.195 68.868 0.157 0.000 0.863 50 T HN 0.616 nan 8.240 nan 0.000 0.430 51 G N 1.401 109.532 108.800 -1.115 0.000 2.418 51 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.217 51 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.217 51 G C 1.617 175.632 174.900 -1.475 0.000 1.158 51 G CA 0.645 44.528 45.100 -2.029 0.000 0.771 51 G HN 0.432 nan 8.290 nan 0.000 0.545 52 K N -0.169 119.494 120.400 -1.228 0.000 2.097 52 K HA 0.053 4.372 4.320 -0.001 0.000 0.206 52 K C 2.431 178.772 176.600 -0.432 0.000 1.049 52 K CA 0.817 56.698 56.287 -0.675 0.000 0.933 52 K CB -0.203 32.010 32.500 -0.477 0.000 0.717 52 K HN 0.339 nan 8.250 nan 0.000 0.442 53 I N 1.001 121.314 120.570 -0.429 0.000 2.202 53 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 53 I C 2.663 178.661 176.117 -0.199 0.000 1.091 53 I CA 1.080 62.215 61.300 -0.275 0.000 1.368 53 I CB -0.192 37.658 38.000 -0.250 0.000 1.058 53 I HN 0.231 nan 8.210 nan 0.000 0.410 54 M N 0.199 119.649 119.600 -0.250 0.000 2.108 54 M HA -0.278 4.202 4.480 -0.001 0.000 0.261 54 M C 2.437 178.640 176.300 -0.162 0.000 1.066 54 M CA 2.032 57.203 55.300 -0.215 0.000 1.107 54 M CB -0.219 32.091 32.600 -0.483 0.000 1.356 54 M HN 0.367 nan 8.290 nan 0.000 0.406 55 C N 0.115 119.294 119.300 -0.202 0.000 2.466 55 C HA -0.081 4.378 4.460 -0.001 0.000 0.278 55 C C 2.616 177.598 174.990 -0.014 0.000 1.288 55 C CA 0.735 59.710 59.018 -0.073 0.000 1.722 55 C CB -1.153 26.558 27.740 -0.048 0.000 2.017 55 C HN 0.721 nan 8.230 nan 0.000 0.488 56 L N 0.449 121.632 121.223 -0.067 0.000 2.012 56 L HA -0.247 4.092 4.340 -0.001 0.000 0.210 56 L C 2.473 179.336 176.870 -0.011 0.000 1.073 56 L CA 1.995 56.809 54.840 -0.043 0.000 0.748 56 L CB -0.312 41.700 42.059 -0.077 0.000 0.891 56 L HN 0.345 nan 8.230 nan 0.000 0.431 57 M N -1.526 118.071 119.600 -0.006 0.000 2.099 57 M HA -0.223 4.256 4.480 -0.001 0.000 0.262 57 M C 2.348 178.677 176.300 0.048 0.000 1.067 57 M CA 1.635 56.948 55.300 0.022 0.000 1.124 57 M CB -0.943 31.678 32.600 0.034 0.000 1.353 57 M HN 0.390 nan 8.290 nan 0.000 0.410 58 H N 0.862 119.917 119.070 -0.025 0.000 2.353 58 H HA -0.157 4.397 4.556 -0.002 0.000 0.298 58 H C 1.209 176.532 175.328 -0.008 0.000 1.103 58 H CA 1.640 57.679 56.048 -0.014 0.000 1.293 58 H CB 0.045 29.785 29.762 -0.036 0.000 1.372 58 H HN 0.334 nan 8.280 nan 0.000 0.501 59 N N 0.498 119.211 118.700 0.021 0.000 2.515 59 N HA -0.059 4.680 4.740 -0.001 0.000 0.185 59 N C 0.638 176.117 175.510 -0.051 0.000 1.109 59 N CA 0.443 53.478 53.050 -0.026 0.000 0.903 59 N CB 0.051 38.556 38.487 0.030 0.000 0.969 59 N HN 0.489 nan 8.380 nan 0.000 0.450 60 N N -0.309 118.365 118.700 -0.043 0.000 2.145 60 N HA 0.159 4.899 4.740 -0.001 0.000 0.219 60 N C 0.061 175.558 175.510 -0.022 0.000 1.266 60 N CA 0.188 53.222 53.050 -0.026 0.000 0.902 60 N CB 1.411 39.894 38.487 -0.006 0.000 1.078 60 N HN 0.289 nan 8.380 nan 0.000 0.513 61 M N -1.802 117.775 119.600 -0.039 0.000 2.880 61 M HA 0.403 4.882 4.480 -0.001 0.000 0.269 61 M C -1.521 174.748 176.300 -0.051 0.000 1.248 61 M CA -0.835 54.449 55.300 -0.027 0.000 0.821 61 M CB 1.402 34.003 32.600 0.002 0.000 1.650 61 M HN -0.363 nan 8.290 nan 0.000 0.479 62 N N 1.912 120.594 118.700 -0.029 0.000 2.971 62 N HA 0.338 5.077 4.740 -0.001 0.000 0.294 62 N C -1.858 173.663 175.510 0.019 0.000 1.210 62 N CA -0.082 52.952 53.050 -0.026 0.000 1.157 62 N CB -0.392 38.088 38.487 -0.011 0.000 1.450 62 N HN 0.640 nan 8.380 nan 0.000 0.527 63 L N 3.377 124.623 121.223 0.039 0.000 2.324 63 L HA 0.616 4.955 4.340 -0.001 0.000 0.274 63 L C -2.482 174.548 176.870 0.267 0.000 1.012 63 L CA -2.021 52.904 54.840 0.140 0.000 0.859 63 L CB 1.387 43.540 42.059 0.157 0.000 1.224 63 L HN 0.178 nan 8.230 nan 0.000 0.429 64 P HA 0.107 nan 4.420 nan 0.000 0.268 64 P C -0.461 176.993 177.300 0.256 0.000 1.205 64 P CA -0.050 63.218 63.100 0.281 0.000 0.771 64 P CB 0.482 32.296 31.700 0.191 0.000 0.858 65 L N 3.451 124.708 121.223 0.056 0.000 2.483 65 L HA 0.226 4.565 4.340 -0.001 0.000 0.275 65 L C 0.467 177.337 176.870 -0.000 0.000 1.220 65 L CA 0.349 55.069 54.840 -0.200 0.000 0.833 65 L CB -0.453 41.411 42.059 -0.324 0.000 1.102 65 L HN 0.409 nan 8.230 nan 0.000 0.490 66 F N 0.439 120.405 119.950 0.026 0.000 2.626 66 F HA 0.722 5.248 4.527 -0.001 0.000 0.311 66 F C -2.736 173.106 175.800 0.071 0.000 1.088 66 F CA -3.020 55.004 58.000 0.039 0.000 0.949 66 F CB 0.308 39.325 39.000 0.028 0.000 1.322 66 F HN 0.148 nan 8.300 nan 0.000 0.461 67 P HA 0.379 nan 4.420 nan 0.000 0.271 67 P C -0.852 176.619 177.300 0.285 0.000 1.216 67 P CA 0.127 63.345 63.100 0.196 0.000 0.776 67 P CB 1.586 33.168 31.700 -0.197 0.000 0.881 68 I N 1.468 122.263 120.570 0.375 0.000 2.447 68 I HA 0.505 4.674 4.170 -0.001 0.000 0.287 68 I C 0.502 176.968 176.117 0.582 0.000 1.023 68 I CA -0.511 61.035 61.300 0.410 0.000 1.083 68 I CB 2.313 40.491 38.000 0.297 0.000 1.245 68 I HN 0.361 nan 8.210 nan 0.000 0.434 69 G N 4.740 113.784 108.800 0.406 0.000 2.482 69 G HA2 0.537 4.496 3.960 -0.001 0.000 0.317 69 G HA3 0.537 4.496 3.960 -0.001 0.000 0.317 69 G C -1.051 173.993 174.900 0.240 0.000 1.241 69 G CA -0.696 44.620 45.100 0.359 0.000 0.967 69 G HN 0.457 nan 8.290 nan 0.000 0.482 70 K N 1.139 121.600 120.400 0.101 0.000 2.297 70 K HA 0.332 4.651 4.320 -0.001 0.000 0.286 70 K C 0.448 177.029 176.600 -0.031 0.000 1.053 70 K CA -0.174 56.116 56.287 0.004 0.000 0.940 70 K CB 1.470 33.882 32.500 -0.146 0.000 1.019 70 K HN 0.425 nan 8.250 nan 0.000 0.475 71 S N 1.782 117.455 115.700 -0.044 0.000 2.565 71 S HA 0.200 4.669 4.470 -0.001 0.000 0.276 71 S C 0.917 175.481 174.600 -0.061 0.000 1.326 71 S CA -0.416 57.733 58.200 -0.084 0.000 1.045 71 S CB 1.023 64.173 63.200 -0.083 0.000 0.918 71 S HN 0.678 nan 8.310 nan 0.000 0.505 72 A N 3.833 126.588 122.820 -0.107 0.000 2.251 72 A HA 0.553 4.872 4.320 -0.001 0.000 0.209 72 A C 1.100 178.685 177.584 0.001 0.000 1.187 72 A CA 0.390 52.391 52.037 -0.059 0.000 0.823 72 A CB -0.839 18.102 19.000 -0.097 0.000 0.846 72 A HN 1.226 nan 8.150 nan 0.000 0.486 73 A N 0.986 123.823 122.820 0.028 0.000 2.540 73 A HA 0.445 4.764 4.320 -0.001 0.000 0.239 73 A C 0.803 178.543 177.584 0.259 0.000 1.061 73 A CA 0.861 52.989 52.037 0.151 0.000 0.758 73 A CB -0.372 18.770 19.000 0.236 0.000 0.991 73 A HN 0.784 nan 8.150 nan 0.000 0.502 74 T N -0.137 114.501 114.554 0.139 0.000 2.888 74 T HA 0.720 5.070 4.350 -0.001 0.000 0.284 74 T C 0.030 174.481 174.700 -0.415 0.000 1.017 74 T CA -0.139 61.969 62.100 0.013 0.000 1.022 74 T CB 1.601 70.452 68.868 -0.029 0.000 1.013 74 T HN 1.528 nan 8.240 nan 0.000 0.465 75 A N 2.034 124.420 122.820 -0.725 0.000 2.425 75 A HA 0.508 4.827 4.320 -0.001 0.000 0.249 75 A C 1.286 178.373 177.584 -0.829 0.000 1.084 75 A CA -0.642 50.475 52.037 -1.533 0.000 0.781 75 A CB 0.004 18.358 19.000 -1.076 0.000 1.019 75 A HN 0.853 nan 8.150 nan 0.000 0.490 76 V N 2.301 121.721 119.914 -0.824 0.000 2.331 76 V HA -0.068 4.051 4.120 -0.001 0.000 0.242 76 V C 0.623 176.423 176.094 -0.491 0.000 1.034 76 V CA 1.854 63.857 62.300 -0.495 0.000 1.027 76 V CB -0.712 30.877 31.823 -0.390 0.000 0.667 76 V HN 0.889 nan 8.190 nan 0.000 0.457 77 N N 1.105 119.435 118.700 -0.616 0.000 2.573 77 N HA 0.357 5.096 4.740 -0.001 0.000 0.262 77 N C -2.988 172.380 175.510 -0.236 0.000 1.029 77 N CA -1.239 51.540 53.050 -0.451 0.000 0.882 77 N CB 1.952 39.956 38.487 -0.804 0.000 1.204 77 N HN 0.229 nan 8.380 nan 0.000 0.519 78 P HA 0.031 nan 4.420 nan 0.000 0.269 78 P C -0.513 176.997 177.300 0.351 0.000 1.215 78 P CA -0.016 63.217 63.100 0.222 0.000 0.780 78 P CB 0.721 32.516 31.700 0.159 0.000 0.898 79 F N 1.914 122.049 119.950 0.309 0.000 2.440 79 F HA 0.204 4.730 4.527 -0.002 0.000 0.323 79 F C -1.231 174.416 175.800 -0.255 0.000 1.192 79 F CA -1.360 56.538 58.000 -0.169 0.000 1.252 79 F CB -0.868 38.016 39.000 -0.195 0.000 1.214 79 F HN 0.211 nan 8.300 nan 0.000 0.578 80 P HA -0.004 nan 4.420 nan 0.000 0.267 80 P C 0.352 177.536 177.300 -0.193 0.000 1.205 80 P CA -0.011 62.851 63.100 -0.398 0.000 0.765 80 P CB 0.589 31.691 31.700 -0.997 0.000 0.828 81 K N 2.722 123.087 120.400 -0.059 0.000 2.103 81 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 81 K C 1.146 177.796 176.600 0.083 0.000 1.048 81 K CA 1.771 58.092 56.287 0.058 0.000 0.930 81 K CB 0.052 32.646 32.500 0.157 0.000 0.716 81 K HN 0.373 nan 8.250 nan 0.000 0.444 82 E N -0.277 119.948 120.200 0.042 0.000 2.085 82 E HA -0.208 4.141 4.350 -0.001 0.000 0.194 82 E C 1.681 178.443 176.600 0.270 0.000 0.994 82 E CA 1.596 58.081 56.400 0.141 0.000 0.801 82 E CB -0.375 29.401 29.700 0.127 0.000 0.743 82 E HN 0.425 nan 8.360 nan 0.000 0.453 83 W N 0.897 122.200 121.300 0.004 0.000 2.436 83 W HA 0.069 4.728 4.660 -0.001 0.000 0.284 83 W C 1.851 178.303 176.519 -0.112 0.000 1.225 83 W CA 0.434 57.758 57.345 -0.036 0.000 1.271 83 W CB -0.623 28.780 29.460 -0.095 0.000 1.114 83 W HN 0.064 nan 8.180 nan 0.000 0.559 84 R N -0.771 119.743 120.500 0.023 0.000 2.235 84 R HA -0.061 4.278 4.340 -0.001 0.000 0.213 84 R C 1.815 178.028 176.300 -0.145 0.000 1.059 84 R CA 1.059 56.992 56.100 -0.279 0.000 0.997 84 R CB -0.728 29.131 30.300 -0.735 0.000 0.884 84 R HN 0.077 nan 8.270 nan 0.000 0.462 85 C N 0.551 119.924 119.300 0.122 0.000 2.500 85 C HA 0.089 4.548 4.460 -0.001 0.000 0.273 85 C C 2.276 177.391 174.990 0.208 0.000 1.428 85 C CA 0.159 59.347 59.018 0.283 0.000 1.766 85 C CB -0.815 27.089 27.740 0.273 0.000 1.817 85 C HN 0.450 nan 8.230 nan 0.000 0.543 86 L N 1.006 122.323 121.223 0.156 0.000 2.131 86 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 86 L C 2.787 179.759 176.870 0.169 0.000 1.092 86 L CA 1.485 56.411 54.840 0.143 0.000 0.759 86 L CB -0.581 41.552 42.059 0.124 0.000 0.903 86 L HN 0.328 nan 8.230 nan 0.000 0.435 87 A N 0.083 123.031 122.820 0.213 0.000 2.015 87 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 87 A C 2.291 179.977 177.584 0.170 0.000 1.163 87 A CA 1.693 53.888 52.037 0.263 0.000 0.646 87 A CB -0.292 18.918 19.000 0.350 0.000 0.806 87 A HN 0.246 nan 8.150 nan 0.000 0.448 88 K N 0.943 121.457 120.400 0.190 0.000 2.026 88 K HA -0.127 4.192 4.320 -0.001 0.000 0.208 88 K C 1.498 178.152 176.600 0.091 0.000 1.048 88 K CA 2.163 58.541 56.287 0.151 0.000 0.929 88 K CB -0.749 31.859 32.500 0.180 0.000 0.713 88 K HN 0.622 nan 8.250 nan 0.000 0.439 89 N N -0.423 118.331 118.700 0.089 0.000 2.104 89 N HA -0.161 4.578 4.740 -0.001 0.000 0.190 89 N C 1.549 177.067 175.510 0.015 0.000 1.024 89 N CA 1.708 54.789 53.050 0.052 0.000 0.853 89 N CB -0.129 38.392 38.487 0.056 0.000 1.008 89 N HN 0.120 nan 8.380 nan 0.000 0.424 90 M N 0.520 120.121 119.600 0.003 0.000 2.175 90 M HA -0.089 4.390 4.480 -0.001 0.000 0.264 90 M C 1.424 177.662 176.300 -0.103 0.000 1.063 90 M CA 1.170 56.425 55.300 -0.074 0.000 1.119 90 M CB -0.928 31.590 32.600 -0.136 0.000 1.377 90 M HN 0.087 nan 8.290 nan 0.000 0.415 91 D N 0.711 121.074 120.400 -0.061 0.000 2.221 91 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 91 D C 0.860 177.142 176.300 -0.029 0.000 0.982 91 D CA 1.095 55.066 54.000 -0.048 0.000 0.857 91 D CB 0.082 40.894 40.800 0.020 0.000 0.934 91 D HN 0.238 nan 8.370 nan 0.000 0.475 92 D N -0.958 119.431 120.400 -0.017 0.000 2.369 92 D HA 0.030 4.670 4.640 -0.001 0.000 0.211 92 D C 0.344 176.631 176.300 -0.022 0.000 1.077 92 D CA -0.115 53.879 54.000 -0.009 0.000 0.842 92 D CB 0.061 40.865 40.800 0.007 0.000 0.947 92 D HN 0.214 nan 8.370 nan 0.000 0.509 93 M N 1.127 120.702 119.600 -0.042 0.000 2.239 93 M HA 0.076 4.555 4.480 -0.001 0.000 0.348 93 M C -1.336 174.935 176.300 -0.048 0.000 1.239 93 M CA -1.507 53.764 55.300 -0.048 0.000 1.114 93 M CB 0.532 33.090 32.600 -0.070 0.000 1.641 93 M HN -0.262 nan 8.290 nan 0.000 0.453 94 P HA -0.176 nan 4.420 nan 0.000 0.216 94 P C 1.492 178.765 177.300 -0.045 0.000 1.154 94 P CA 1.129 64.208 63.100 -0.035 0.000 0.865 94 P CB -0.006 31.677 31.700 -0.029 0.000 0.789 95 I N -1.349 119.187 120.570 -0.056 0.000 2.454 95 I HA -0.149 4.020 4.170 -0.001 0.000 0.254 95 I C 1.640 177.709 176.117 -0.079 0.000 1.156 95 I CA 1.479 62.741 61.300 -0.064 0.000 1.433 95 I CB -0.587 37.370 38.000 -0.072 0.000 1.082 95 I HN -0.138 nan 8.210 nan 0.000 0.432 96 L N 0.146 121.313 121.223 -0.093 0.000 2.628 96 L HA 0.198 4.537 4.340 -0.001 0.000 0.229 96 L C 0.564 177.385 176.870 -0.083 0.000 1.137 96 L CA 0.124 54.893 54.840 -0.117 0.000 0.909 96 L CB -0.402 41.555 42.059 -0.169 0.000 1.137 96 L HN 0.205 nan 8.230 nan 0.000 0.470 97 N N 0.520 119.188 118.700 -0.052 0.000 2.433 97 N HA 0.295 5.034 4.740 -0.001 0.000 0.270 97 N C -0.019 175.481 175.510 -0.017 0.000 1.354 97 N CA -0.073 52.961 53.050 -0.026 0.000 0.889 97 N CB 1.348 39.824 38.487 -0.018 0.000 1.285 97 N HN 0.183 nan 8.380 nan 0.000 0.503 98 I N 1.881 122.438 120.570 -0.022 0.000 2.587 98 I HA 0.053 4.222 4.170 -0.001 0.000 0.284 98 I C -1.120 174.995 176.117 -0.003 0.000 1.134 98 I CA -1.318 59.973 61.300 -0.015 0.000 1.410 98 I CB 0.817 38.804 38.000 -0.021 0.000 1.392 98 I HN -0.199 nan 8.210 nan 0.000 0.545 99 P HA -0.251 nan 4.420 nan 0.000 0.216 99 P C 1.382 178.690 177.300 0.014 0.000 1.154 99 P CA 1.304 64.409 63.100 0.008 0.000 0.865 99 P CB 0.013 31.715 31.700 0.003 0.000 0.789 100 E N -0.773 119.433 120.200 0.010 0.000 2.153 100 E HA -0.217 4.132 4.350 -0.001 0.000 0.194 100 E C 1.323 177.940 176.600 0.029 0.000 0.988 100 E CA 1.254 57.664 56.400 0.017 0.000 0.811 100 E CB -0.780 28.926 29.700 0.011 0.000 0.746 100 E HN 0.234 nan 8.360 nan 0.000 0.466 101 N N 1.240 119.954 118.700 0.024 0.000 2.251 101 N HA -0.090 4.649 4.740 -0.001 0.000 0.181 101 N C 2.249 177.797 175.510 0.063 0.000 1.019 101 N CA 1.799 54.867 53.050 0.030 0.000 0.862 101 N CB -0.207 38.277 38.487 -0.005 0.000 0.992 101 N HN 0.333 nan 8.380 nan 0.000 0.429 102 V N -0.151 119.800 119.914 0.062 0.000 2.548 102 V HA -0.063 4.056 4.120 -0.001 0.000 0.249 102 V C 2.131 178.289 176.094 0.107 0.000 1.055 102 V CA 1.607 63.977 62.300 0.115 0.000 1.065 102 V CB -0.715 31.159 31.823 0.085 0.000 0.681 102 V HN 0.180 nan 8.190 nan 0.000 0.462 103 E N 0.475 120.711 120.200 0.060 0.000 2.077 103 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 103 E C 2.080 178.705 176.600 0.042 0.000 0.989 103 E CA 1.769 58.191 56.400 0.036 0.000 0.800 103 E CB -0.209 29.505 29.700 0.023 0.000 0.746 103 E HN 0.583 nan 8.360 nan 0.000 0.452 104 L N 0.778 122.042 121.223 0.068 0.000 2.017 104 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 104 L C 2.094 179.031 176.870 0.113 0.000 1.073 104 L CA 1.980 56.863 54.840 0.071 0.000 0.745 104 L CB -0.874 41.232 42.059 0.079 0.000 0.894 104 L HN 0.427 nan 8.230 nan 0.000 0.432 105 W N 0.476 121.732 121.300 -0.073 0.000 2.355 105 W HA -0.251 4.408 4.660 -0.002 0.000 0.309 105 W C 1.907 178.389 176.519 -0.061 0.000 1.206 105 W CA 1.360 58.651 57.345 -0.090 0.000 1.284 105 W CB -0.021 29.377 29.460 -0.102 0.000 1.145 105 W HN 0.263 nan 8.180 nan 0.000 0.502 106 D N 0.379 120.703 120.400 -0.126 0.000 2.149 106 D HA -0.243 4.396 4.640 -0.001 0.000 0.198 106 D C 1.920 178.090 176.300 -0.217 0.000 0.990 106 D CA 1.750 55.613 54.000 -0.228 0.000 0.839 106 D CB -0.477 40.266 40.800 -0.095 0.000 0.948 106 D HN 0.256 nan 8.370 nan 0.000 0.460 107 K N 0.642 120.965 120.400 -0.129 0.000 2.097 107 K HA -0.061 4.259 4.320 -0.001 0.000 0.205 107 K C 2.048 178.569 176.600 -0.132 0.000 1.050 107 K CA 0.813 57.039 56.287 -0.102 0.000 0.938 107 K CB 0.032 32.504 32.500 -0.048 0.000 0.718 107 K HN 0.287 nan 8.250 nan 0.000 0.442 108 I N -2.811 117.663 120.570 -0.159 0.000 3.956 108 I HA 0.099 4.268 4.170 -0.001 0.000 0.333 108 I C 1.779 177.729 176.117 -0.278 0.000 1.302 108 I CA -0.015 61.200 61.300 -0.142 0.000 1.122 108 I CB 0.141 38.121 38.000 -0.033 0.000 1.013 108 I HN -0.033 nan 8.210 nan 0.000 0.405 109 K N 2.357 122.430 120.400 -0.544 0.000 2.057 109 K HA -0.100 4.219 4.320 -0.001 0.000 0.207 109 K C 2.210 178.635 176.600 -0.292 0.000 1.049 109 K CA 1.618 57.467 56.287 -0.730 0.000 0.931 109 K CB -0.110 31.835 32.500 -0.924 0.000 0.714 109 K HN 0.462 nan 8.250 nan 0.000 0.440 110 A N 1.188 123.871 122.820 -0.228 0.000 1.940 110 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 110 A C 1.967 179.452 177.584 -0.165 0.000 1.176 110 A CA 2.028 53.969 52.037 -0.160 0.000 0.631 110 A CB -0.592 18.328 19.000 -0.133 0.000 0.814 110 A HN 0.554 nan 8.150 nan 0.000 0.446 111 E N 0.519 120.622 120.200 -0.163 0.000 2.077 111 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 111 E C 1.672 178.043 176.600 -0.381 0.000 0.989 111 E CA 2.008 58.280 56.400 -0.212 0.000 0.800 111 E CB -0.412 29.229 29.700 -0.100 0.000 0.746 111 E HN 0.741 nan 8.360 nan 0.000 0.452 112 N N 0.074 118.705 118.700 -0.116 0.000 2.216 112 N HA -0.118 4.622 4.740 -0.001 0.000 0.183 112 N C 1.371 176.986 175.510 0.175 0.000 1.017 112 N CA 1.179 54.320 53.050 0.153 0.000 0.861 112 N CB -0.093 38.690 38.487 0.493 0.000 0.986 112 N HN 0.393 nan 8.380 nan 0.000 0.428 113 E N 0.550 120.793 120.200 0.073 0.000 2.482 113 E HA -0.059 4.291 4.350 -0.001 0.000 0.196 113 E C 1.683 178.169 176.600 -0.190 0.000 1.047 113 E CA 0.804 57.108 56.400 -0.160 0.000 0.869 113 E CB -0.113 29.477 29.700 -0.183 0.000 0.836 113 E HN 0.330 nan 8.360 nan 0.000 0.520 114 K N 0.968 121.229 120.400 -0.232 0.000 2.365 114 K HA 0.021 4.340 4.320 -0.001 0.000 0.197 114 K C 0.175 176.684 176.600 -0.152 0.000 1.042 114 K CA 0.592 56.749 56.287 -0.218 0.000 0.987 114 K CB -0.723 31.623 32.500 -0.257 0.000 0.779 114 K HN 0.152 nan 8.250 nan 0.000 0.484 115 Y N 1.195 121.505 120.300 0.017 0.000 2.411 115 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 115 Y C 1.103 176.991 175.900 -0.020 0.000 1.186 115 Y CA -0.688 57.427 58.100 0.025 0.000 1.381 115 Y CB 0.229 38.737 38.460 0.079 0.000 1.273 115 Y HN 0.370 nan 8.280 nan 0.000 0.546 116 E N 1.373 121.661 120.200 0.147 0.000 2.146 116 E HA 0.421 4.770 4.350 -0.001 0.000 0.282 116 E C 1.208 177.790 176.600 -0.031 0.000 0.989 116 E CA -0.092 56.314 56.400 0.011 0.000 0.799 116 E CB 0.697 30.376 29.700 -0.035 0.000 1.088 116 E HN 0.899 nan 8.360 nan 0.000 0.397 117 G N 1.081 109.845 108.800 -0.060 0.000 2.469 117 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.219 117 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.219 117 G C 1.467 176.268 174.900 -0.165 0.000 1.150 117 G CA 1.285 46.343 45.100 -0.070 0.000 0.763 117 G HN 0.646 nan 8.290 nan 0.000 0.561 118 Q N -0.747 118.833 119.800 -0.367 0.000 2.046 118 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 118 Q C 2.599 178.316 176.000 -0.471 0.000 0.975 118 Q CA 1.404 56.846 55.803 -0.601 0.000 0.836 118 Q CB -0.202 27.699 28.738 -1.395 0.000 0.896 118 Q HN 0.470 nan 8.270 nan 0.000 0.428 119 Q N 0.980 120.512 119.800 -0.446 0.000 2.124 119 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 119 Q C 1.849 177.888 176.000 0.065 0.000 0.977 119 Q CA 1.041 56.853 55.803 0.014 0.000 0.850 119 Q CB -0.248 28.551 28.738 0.101 0.000 0.901 119 Q HN 0.330 nan 8.270 nan 0.000 0.429 120 L N -0.360 120.856 121.223 -0.013 0.000 2.046 120 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 120 L C 2.020 178.895 176.870 0.007 0.000 1.077 120 L CA 1.629 56.447 54.840 -0.036 0.000 0.747 120 L CB -0.853 41.145 42.059 -0.103 0.000 0.896 120 L HN 0.444 nan 8.230 nan 0.000 0.432 121 L N 0.012 121.253 121.223 0.030 0.000 2.012 121 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 121 L C 2.539 179.533 176.870 0.208 0.000 1.073 121 L CA 2.197 57.099 54.840 0.105 0.000 0.748 121 L CB -1.227 40.895 42.059 0.104 0.000 0.891 121 L HN 0.301 nan 8.230 nan 0.000 0.431 122 A N -0.746 122.205 122.820 0.219 0.000 1.883 122 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 122 A C 2.004 179.663 177.584 0.126 0.000 1.186 122 A CA 2.070 54.252 52.037 0.241 0.000 0.624 122 A CB -0.930 18.240 19.000 0.283 0.000 0.822 122 A HN 0.563 nan 8.150 nan 0.000 0.444 123 D N -0.087 120.360 120.400 0.079 0.000 2.117 123 D HA -0.074 4.565 4.640 -0.001 0.000 0.198 123 D C 1.975 178.288 176.300 0.022 0.000 0.982 123 D CA 0.942 54.959 54.000 0.028 0.000 0.828 123 D CB -0.371 40.449 40.800 0.034 0.000 0.967 123 D HN 0.445 nan 8.370 nan 0.000 0.464 124 L N 0.255 121.496 121.223 0.030 0.000 2.046 124 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 124 L C 2.496 179.377 176.870 0.018 0.000 1.077 124 L CA 0.625 55.475 54.840 0.016 0.000 0.747 124 L CB -0.325 41.739 42.059 0.009 0.000 0.896 124 L HN -0.046 nan 8.230 nan 0.000 0.432 125 V N -0.356 119.589 119.914 0.052 0.000 2.270 125 V HA -0.293 3.826 4.120 -0.001 0.000 0.245 125 V C 2.360 178.434 176.094 -0.034 0.000 1.043 125 V CA 1.960 64.260 62.300 0.001 0.000 1.014 125 V CB -0.349 31.476 31.823 0.003 0.000 0.645 125 V HN 0.393 nan 8.190 nan 0.000 0.447 126 M N -0.111 119.485 119.600 -0.006 0.000 2.349 126 M HA -0.057 4.422 4.480 -0.001 0.000 0.266 126 M C 1.464 177.742 176.300 -0.037 0.000 1.076 126 M CA 1.542 56.816 55.300 -0.043 0.000 1.126 126 M CB -0.371 32.181 32.600 -0.081 0.000 1.392 126 M HN 0.415 nan 8.290 nan 0.000 0.440 127 N N -0.704 117.982 118.700 -0.022 0.000 2.236 127 N HA 0.057 4.796 4.740 -0.001 0.000 0.196 127 N C 0.194 175.698 175.510 -0.009 0.000 1.114 127 N CA -0.332 52.710 53.050 -0.012 0.000 0.859 127 N CB 0.515 39.000 38.487 -0.003 0.000 0.982 127 N HN 0.043 nan 8.380 nan 0.000 0.493 128 S N 0.672 116.363 115.700 -0.015 0.000 2.564 128 S HA 0.008 4.477 4.470 -0.001 0.000 0.278 128 S C 1.254 175.844 174.600 -0.017 0.000 1.333 128 S CA -0.317 57.874 58.200 -0.014 0.000 1.048 128 S CB 1.278 64.465 63.200 -0.021 0.000 0.900 128 S HN 0.175 nan 8.310 nan 0.000 0.505 129 E N 2.722 122.915 120.200 -0.011 0.000 2.046 129 E HA -0.002 4.347 4.350 -0.001 0.000 0.190 129 E C 0.236 176.827 176.600 -0.016 0.000 0.982 129 E CA 1.367 57.761 56.400 -0.010 0.000 0.800 129 E CB 0.060 29.757 29.700 -0.004 0.000 0.756 129 E HN 0.671 nan 8.360 nan 0.000 0.449 130 E N 0.756 120.946 120.200 -0.017 0.000 2.280 130 E HA 0.200 4.549 4.350 -0.001 0.000 0.264 130 E C -0.311 176.270 176.600 -0.032 0.000 1.064 130 E CA -0.503 55.883 56.400 -0.022 0.000 0.900 130 E CB 0.847 30.536 29.700 -0.018 0.000 1.123 130 E HN 0.090 nan 8.360 nan 0.000 0.418 131 K N 0.239 120.616 120.400 -0.037 0.000 2.380 131 K HA 0.202 4.521 4.320 -0.001 0.000 0.267 131 K C -0.358 176.212 176.600 -0.050 0.000 0.990 131 K CA -0.127 56.129 56.287 -0.053 0.000 0.946 131 K CB 0.559 33.028 32.500 -0.052 0.000 0.937 131 K HN 0.132 nan 8.250 nan 0.000 0.491 132 V N 2.086 121.960 119.914 -0.067 0.000 2.495 132 V HA 0.152 4.271 4.120 -0.001 0.000 0.298 132 V C -0.179 175.885 176.094 -0.050 0.000 1.031 132 V CA -0.812 61.455 62.300 -0.055 0.000 0.871 132 V CB 1.918 33.708 31.823 -0.056 0.000 0.988 132 V HN 0.760 nan 8.190 nan 0.000 0.432 133 T N 6.229 120.768 114.554 -0.025 0.000 2.817 133 T HA 0.568 4.917 4.350 -0.001 0.000 0.293 133 T C -0.073 174.631 174.700 0.007 0.000 0.964 133 T CA 0.040 62.139 62.100 -0.002 0.000 1.085 133 T CB 0.404 69.283 68.868 0.018 0.000 0.921 133 T HN 0.394 nan 8.240 nan 0.000 0.502 134 I N 2.529 123.113 120.570 0.024 0.000 2.312 134 I HA 0.270 4.439 4.170 -0.001 0.000 0.290 134 I C 0.396 176.546 176.117 0.055 0.000 1.008 134 I CA -0.638 60.688 61.300 0.044 0.000 1.226 134 I CB 0.946 38.992 38.000 0.077 0.000 1.371 134 I HN 0.597 nan 8.210 nan 0.000 0.468 135 C N 8.266 127.593 119.300 0.045 0.000 2.256 135 C HA 0.483 4.942 4.460 -0.001 0.000 0.333 135 C C 0.295 175.316 174.990 0.050 0.000 1.183 135 C CA -0.307 58.741 59.018 0.050 0.000 1.692 135 C CB -0.624 27.135 27.740 0.032 0.000 2.274 135 C HN 0.562 nan 8.230 nan 0.000 0.509 136 V N 7.285 127.234 119.914 0.058 0.000 2.333 136 V HA 0.378 4.497 4.120 -0.001 0.000 0.274 136 V C 1.137 177.261 176.094 0.050 0.000 1.028 136 V CA 0.131 62.462 62.300 0.051 0.000 0.851 136 V CB 1.200 33.053 31.823 0.049 0.000 1.000 136 V HN 0.951 nan 8.190 nan 0.000 0.456 137 T N 0.366 114.942 114.554 0.037 0.000 3.040 137 T HA 0.391 4.740 4.350 -0.001 0.000 0.266 137 T C 0.698 175.390 174.700 -0.014 0.000 1.005 137 T CA 0.401 62.516 62.100 0.024 0.000 0.906 137 T CB 0.635 69.514 68.868 0.018 0.000 1.082 137 T HN 0.735 nan 8.240 nan 0.000 0.531 138 G N 1.600 110.383 108.800 -0.028 0.000 3.107 138 G HA2 0.713 4.672 3.960 -0.001 0.000 0.232 138 G HA3 0.713 4.672 3.960 -0.001 0.000 0.232 138 G C -3.018 171.875 174.900 -0.012 0.000 1.339 138 G CA -1.993 43.058 45.100 -0.081 0.000 1.033 138 G HN 0.056 nan 8.290 nan 0.000 0.567 139 P HA 0.195 nan 4.420 nan 0.000 0.271 139 P C 0.414 177.778 177.300 0.106 0.000 1.233 139 P CA -0.183 62.985 63.100 0.112 0.000 0.789 139 P CB 0.772 32.594 31.700 0.203 0.000 0.951 140 L N 0.588 121.901 121.223 0.150 0.000 2.627 140 L HA 0.004 4.343 4.340 -0.001 0.000 0.232 140 L C 1.720 178.663 176.870 0.121 0.000 1.150 140 L CA 0.462 55.360 54.840 0.097 0.000 0.917 140 L CB -0.565 41.523 42.059 0.047 0.000 1.104 140 L HN 0.350 nan 8.230 nan 0.000 0.445 141 S N 0.368 116.176 115.700 0.180 0.000 2.387 141 S HA -0.205 4.264 4.470 -0.001 0.000 0.230 141 S C 1.551 176.249 174.600 0.163 0.000 1.035 141 S CA 1.981 60.301 58.200 0.201 0.000 1.014 141 S CB -0.311 63.073 63.200 0.307 0.000 0.836 141 S HN 0.639 nan 8.310 nan 0.000 0.466 142 N N 0.683 119.448 118.700 0.110 0.000 2.251 142 N HA 0.021 4.760 4.740 -0.001 0.000 0.181 142 N C 1.596 177.173 175.510 0.111 0.000 1.019 142 N CA 0.827 53.925 53.050 0.079 0.000 0.862 142 N CB -0.235 38.256 38.487 0.008 0.000 0.992 142 N HN 0.105 nan 8.380 nan 0.000 0.429 143 V N 1.441 121.413 119.914 0.098 0.000 2.343 143 V HA -0.212 3.907 4.120 -0.001 0.000 0.247 143 V C 2.399 178.524 176.094 0.051 0.000 1.051 143 V CA 1.943 64.304 62.300 0.102 0.000 1.036 143 V CB -0.955 30.952 31.823 0.139 0.000 0.654 143 V HN 0.363 nan 8.190 nan 0.000 0.451 144 A N -0.966 121.901 122.820 0.079 0.000 1.902 144 A HA -0.284 4.035 4.320 -0.001 0.000 0.217 144 A C 1.961 179.579 177.584 0.056 0.000 1.181 144 A CA 1.896 53.970 52.037 0.062 0.000 0.623 144 A CB -0.942 18.105 19.000 0.077 0.000 0.818 144 A HN 0.732 nan 8.150 nan 0.000 0.443 145 W N 0.206 121.458 121.300 -0.081 0.000 2.335 145 W HA -0.280 4.379 4.660 -0.003 0.000 0.311 145 W C 2.324 178.737 176.519 -0.177 0.000 1.213 145 W CA 2.158 59.443 57.345 -0.100 0.000 1.274 145 W CB -0.567 28.855 29.460 -0.064 0.000 1.148 145 W HN 0.366 nan 8.180 nan 0.000 0.498 146 C N 0.096 119.411 119.300 0.024 0.000 2.429 146 C HA -0.187 4.272 4.460 -0.001 0.000 0.277 146 C C 2.671 177.389 174.990 -0.454 0.000 1.262 146 C CA 1.241 60.013 59.018 -0.411 0.000 1.733 146 C CB -1.481 25.458 27.740 -1.335 0.000 2.010 146 C HN 0.374 nan 8.230 nan 0.000 0.483 147 I N 1.116 121.518 120.570 -0.280 0.000 2.179 147 I HA -0.214 3.955 4.170 -0.001 0.000 0.242 147 I C 2.145 178.194 176.117 -0.113 0.000 1.088 147 I CA 1.656 62.926 61.300 -0.049 0.000 1.357 147 I CB -0.554 37.467 38.000 0.035 0.000 1.051 147 I HN 0.311 nan 8.210 nan 0.000 0.409 148 D N 0.635 120.920 120.400 -0.193 0.000 2.117 148 D HA -0.207 4.432 4.640 -0.001 0.000 0.197 148 D C 2.095 178.175 176.300 -0.365 0.000 0.987 148 D CA 1.269 55.125 54.000 -0.239 0.000 0.829 148 D CB -0.164 40.490 40.800 -0.244 0.000 0.961 148 D HN 0.292 nan 8.370 nan 0.000 0.460 149 K N -0.999 119.046 120.400 -0.592 0.000 2.076 149 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 149 K C 1.213 177.375 176.600 -0.730 0.000 1.051 149 K CA 0.902 56.680 56.287 -0.848 0.000 0.949 149 K CB 0.159 31.802 32.500 -1.430 0.000 0.726 149 K HN 0.133 nan 8.250 nan 0.000 0.443 150 Y N -0.883 119.296 120.300 -0.201 0.000 2.430 150 Y HA 0.266 4.817 4.550 0.001 0.000 0.254 150 Y C 1.267 177.175 175.900 0.012 0.000 1.088 150 Y CA 0.131 58.194 58.100 -0.061 0.000 1.267 150 Y CB 0.711 39.180 38.460 0.015 0.000 1.204 150 Y HN 0.286 nan 8.280 nan 0.000 0.515 151 G N 1.104 109.984 108.800 0.133 0.000 2.622 151 G HA2 -0.442 3.518 3.960 -0.001 0.000 0.307 151 G HA3 -0.442 3.518 3.960 -0.001 0.000 0.307 151 G C 1.313 176.320 174.900 0.178 0.000 1.226 151 G CA 0.742 45.913 45.100 0.118 0.000 0.997 151 G HN 0.303 nan 8.290 nan 0.000 0.551 152 E N 1.067 121.334 120.200 0.112 0.000 2.204 152 E HA -0.085 4.264 4.350 -0.001 0.000 0.194 152 E C 2.493 179.147 176.600 0.090 0.000 0.989 152 E CA 1.688 58.139 56.400 0.085 0.000 0.824 152 E CB -0.269 29.460 29.700 0.048 0.000 0.756 152 E HN 0.634 nan 8.360 nan 0.000 0.477 153 K N -0.578 119.897 120.400 0.125 0.000 2.147 153 K HA -0.142 4.178 4.320 -0.001 0.000 0.205 153 K C 1.968 178.640 176.600 0.119 0.000 1.049 153 K CA 1.370 57.723 56.287 0.110 0.000 0.936 153 K CB -0.206 32.378 32.500 0.141 0.000 0.722 153 K HN 0.109 nan 8.250 nan 0.000 0.446 154 F N 1.318 121.291 119.950 0.038 0.000 2.164 154 F HA -0.143 4.385 4.527 0.002 0.000 0.287 154 F C 2.495 178.307 175.800 0.021 0.000 1.086 154 F CA 1.622 59.634 58.000 0.020 0.000 1.249 154 F CB -0.756 38.300 39.000 0.095 0.000 1.059 154 F HN -0.005 nan 8.300 nan 0.000 0.490 155 T N -1.508 113.040 114.554 -0.010 0.000 2.833 155 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 155 T C 2.142 176.755 174.700 -0.144 0.000 1.054 155 T CA 1.419 63.439 62.100 -0.133 0.000 1.135 155 T CB -1.248 67.648 68.868 0.047 0.000 0.869 155 T HN 0.398 nan 8.240 nan 0.000 0.466 156 S N 1.112 116.762 115.700 -0.082 0.000 2.474 156 S HA 0.048 4.517 4.470 -0.001 0.000 0.235 156 S C 1.837 176.377 174.600 -0.100 0.000 0.997 156 S CA 0.210 58.370 58.200 -0.067 0.000 0.949 156 S CB -0.288 62.895 63.200 -0.030 0.000 0.766 156 S HN 0.362 nan 8.310 nan 0.000 0.517 157 K N 1.034 121.335 120.400 -0.165 0.000 2.367 157 K HA 0.333 4.652 4.320 -0.001 0.000 0.194 157 K C -0.125 176.348 176.600 -0.211 0.000 1.027 157 K CA 0.035 56.222 56.287 -0.168 0.000 1.075 157 K CB 0.421 32.823 32.500 -0.164 0.000 0.845 157 K HN 0.307 nan 8.250 nan 0.000 0.529 158 V N 2.376 122.123 119.914 -0.278 0.000 2.432 158 V HA 0.024 4.143 4.120 -0.001 0.000 0.271 158 V C 1.628 177.650 176.094 -0.120 0.000 1.046 158 V CA -0.070 62.086 62.300 -0.239 0.000 0.945 158 V CB 1.422 33.056 31.823 -0.315 0.000 0.992 158 V HN 0.161 nan 8.190 nan 0.000 0.471 159 E N 4.375 124.527 120.200 -0.080 0.000 2.031 159 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 159 E C 0.653 177.243 176.600 -0.016 0.000 0.994 159 E CA 1.751 58.127 56.400 -0.040 0.000 0.800 159 E CB 0.273 29.957 29.700 -0.027 0.000 0.752 159 E HN 0.911 nan 8.360 nan 0.000 0.447 160 E N -2.574 117.625 120.200 -0.001 0.000 2.396 160 E HA 0.294 4.643 4.350 -0.001 0.000 0.280 160 E C -1.485 175.141 176.600 0.044 0.000 1.065 160 E CA -0.806 55.615 56.400 0.035 0.000 0.831 160 E CB 0.421 30.165 29.700 0.074 0.000 1.272 160 E HN 0.010 nan 8.360 nan 0.000 0.443 161 C N 1.974 121.310 119.300 0.059 0.000 2.255 161 C HA 0.483 4.942 4.460 -0.001 0.000 0.326 161 C C -0.183 174.867 174.990 0.099 0.000 1.258 161 C CA -0.304 58.752 59.018 0.064 0.000 1.676 161 C CB 0.247 28.009 27.740 0.036 0.000 2.314 161 C HN 0.435 nan 8.230 nan 0.000 0.509 162 V N 7.005 126.990 119.914 0.119 0.000 2.333 162 V HA 0.428 4.547 4.120 -0.001 0.000 0.274 162 V C -0.017 176.163 176.094 0.143 0.000 1.028 162 V CA -0.062 62.337 62.300 0.164 0.000 0.851 162 V CB 0.681 32.634 31.823 0.217 0.000 1.000 162 V HN 0.691 nan 8.190 nan 0.000 0.456 163 I N 5.376 126.050 120.570 0.174 0.000 2.406 163 I HA 0.413 4.582 4.170 -0.001 0.000 0.290 163 I C -0.005 176.241 176.117 0.215 0.000 0.999 163 I CA -0.430 60.961 61.300 0.152 0.000 1.124 163 I CB 1.805 39.874 38.000 0.115 0.000 1.289 163 I HN 0.457 nan 8.210 nan 0.000 0.441 164 M N 6.082 125.780 119.600 0.164 0.000 2.108 164 M HA 0.575 5.054 4.480 -0.001 0.000 0.347 164 M C -0.245 176.151 176.300 0.159 0.000 1.326 164 M CA 0.091 55.496 55.300 0.176 0.000 1.126 164 M CB -0.221 32.452 32.600 0.123 0.000 1.606 164 M HN 0.808 nan 8.290 nan 0.000 0.462 165 G N 2.368 111.278 108.800 0.184 0.000 2.411 165 G HA2 0.537 4.496 3.960 -0.001 0.000 0.295 165 G HA3 0.537 4.496 3.960 -0.001 0.000 0.295 165 G C -0.656 174.326 174.900 0.138 0.000 1.542 165 G CA 0.252 45.455 45.100 0.172 0.000 0.814 165 G HN 1.160 nan 8.290 nan 0.000 0.557 166 G N -0.894 107.949 108.800 0.071 0.000 2.760 166 G HA2 0.537 4.496 3.960 -0.001 0.000 0.246 166 G HA3 0.537 4.496 3.960 -0.001 0.000 0.246 166 G C -0.020 174.853 174.900 -0.045 0.000 1.359 166 G CA 0.696 45.785 45.100 -0.019 0.000 0.861 166 G HN 2.754 nan 8.290 nan 0.000 0.541 167 A N -1.742 121.025 122.820 -0.089 0.000 2.511 167 A HA 0.777 5.096 4.320 -0.001 0.000 0.292 167 A C 0.352 177.872 177.584 -0.106 0.000 1.045 167 A CA 0.626 52.614 52.037 -0.083 0.000 0.870 167 A CB 1.092 20.042 19.000 -0.083 0.000 1.361 167 A HN 1.915 nan 8.150 nan 0.000 0.396 168 V N 1.043 120.896 119.914 -0.100 0.000 2.602 168 V HA 0.150 4.269 4.120 -0.001 0.000 0.235 168 V C 0.749 176.790 176.094 -0.087 0.000 1.087 168 V CA 1.244 63.477 62.300 -0.111 0.000 1.117 168 V CB -0.046 31.705 31.823 -0.120 0.000 0.820 168 V HN 0.745 nan 8.190 nan 0.000 0.490 169 D N 0.784 121.142 120.400 -0.072 0.000 2.670 169 D HA 0.364 5.003 4.640 -0.001 0.000 0.255 169 D C -0.265 176.010 176.300 -0.042 0.000 1.286 169 D CA 0.477 54.443 54.000 -0.056 0.000 0.830 169 D CB 1.082 41.850 40.800 -0.052 0.000 1.065 169 D HN 0.397 nan 8.370 nan 0.000 0.486 170 V N -3.492 116.396 119.914 -0.043 0.000 3.159 170 V HA 0.540 4.660 4.120 -0.001 0.000 0.308 170 V C 0.144 176.224 176.094 -0.024 0.000 1.190 170 V CA -1.336 60.948 62.300 -0.026 0.000 1.037 170 V CB 2.425 34.233 31.823 -0.024 0.000 1.060 170 V HN -0.217 nan 8.190 nan 0.000 0.437 171 R N 0.714 121.219 120.500 0.008 0.000 2.758 171 R HA 0.332 4.671 4.340 -0.001 0.000 0.263 171 R C 0.929 177.217 176.300 -0.019 0.000 1.010 171 R CA 0.829 56.944 56.100 0.025 0.000 1.114 171 R CB 0.489 30.869 30.300 0.133 0.000 0.985 171 R HN 1.158 nan 8.270 nan 0.000 0.439 172 G N 0.495 109.226 108.800 -0.114 0.000 2.504 172 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.257 172 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.257 172 G C 0.313 175.059 174.900 -0.255 0.000 1.451 172 G CA -0.142 44.831 45.100 -0.212 0.000 1.059 172 G HN 0.775 nan 8.290 nan 0.000 0.550 173 N N -2.427 116.057 118.700 -0.359 0.000 2.167 173 N HA 0.053 4.792 4.740 -0.001 0.000 0.234 173 N C -0.588 174.724 175.510 -0.331 0.000 1.312 173 N CA -0.215 52.717 53.050 -0.197 0.000 0.861 173 N CB 0.635 39.247 38.487 0.207 0.000 1.217 173 N HN 0.177 nan 8.380 nan 0.000 0.504 174 V N 1.963 121.366 119.914 -0.852 0.000 2.304 174 V HA 0.387 4.506 4.120 -0.001 0.000 0.262 174 V C -0.976 174.610 176.094 -0.846 0.000 1.061 174 V CA -0.318 61.371 62.300 -1.018 0.000 0.872 174 V CB -0.889 29.956 31.823 -1.630 0.000 1.077 174 V HN 0.060 nan 8.190 nan 0.000 0.480 175 F N 5.917 125.824 119.950 -0.071 0.000 2.311 175 F HA 0.636 5.163 4.527 -0.001 0.000 0.371 175 F C 0.011 175.803 175.800 -0.013 0.000 1.083 175 F CA -0.422 57.560 58.000 -0.030 0.000 1.113 175 F CB 0.737 39.775 39.000 0.064 0.000 1.349 175 F HN 0.220 nan 8.300 nan 0.000 0.470 176 L N 3.523 124.768 121.223 0.037 0.000 2.309 176 L HA 0.503 4.842 4.340 -0.001 0.000 0.261 176 L C -1.570 175.317 176.870 0.028 0.000 1.021 176 L CA -2.083 52.773 54.840 0.027 0.000 0.823 176 L CB 2.178 44.209 42.059 -0.047 0.000 1.366 176 L HN 0.119 nan 8.230 nan 0.000 0.423 177 P HA -0.162 nan 4.420 nan 0.000 0.217 177 P C 1.163 178.469 177.300 0.011 0.000 1.148 177 P CA 1.230 64.347 63.100 0.028 0.000 0.828 177 P CB 0.200 31.917 31.700 0.029 0.000 0.783 178 S N -2.803 112.896 115.700 -0.001 0.000 2.548 178 S HA 0.064 4.533 4.470 -0.001 0.000 0.215 178 S C 0.895 175.472 174.600 -0.038 0.000 0.976 178 S CA 0.122 58.316 58.200 -0.010 0.000 0.908 178 S CB -1.125 62.078 63.200 0.005 0.000 0.781 178 S HN 0.234 nan 8.310 nan 0.000 0.519 179 T N 0.217 114.725 114.554 -0.077 0.000 2.950 179 T HA 0.525 4.874 4.350 -0.001 0.000 0.288 179 T C -0.114 174.532 174.700 -0.091 0.000 1.035 179 T CA -0.373 61.643 62.100 -0.140 0.000 1.028 179 T CB 1.659 70.327 68.868 -0.333 0.000 1.109 179 T HN 0.126 nan 8.240 nan 0.000 0.514 180 D N -1.184 119.152 120.400 -0.107 0.000 2.363 180 D HA 0.223 4.862 4.640 -0.001 0.000 0.214 180 D C 1.537 177.807 176.300 -0.049 0.000 1.093 180 D CA 0.202 54.172 54.000 -0.050 0.000 0.837 180 D CB -0.587 40.185 40.800 -0.046 0.000 0.948 180 D HN 1.190 nan 8.370 nan 0.000 0.507 181 G N 0.589 109.276 108.800 -0.188 0.000 2.162 181 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.260 181 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.260 181 G C 1.110 175.795 174.900 -0.358 0.000 0.976 181 G CA 1.006 45.874 45.100 -0.386 0.000 0.655 181 G HN 0.588 nan 8.290 nan 0.000 0.533 182 T N -2.454 111.949 114.554 -0.252 0.000 3.067 182 T HA 0.615 4.965 4.350 -0.001 0.000 0.257 182 T C 1.325 175.884 174.700 -0.235 0.000 1.105 182 T CA 1.504 63.489 62.100 -0.192 0.000 1.104 182 T CB 0.354 69.146 68.868 -0.127 0.000 0.925 182 T HN 1.621 nan 8.240 nan 0.000 0.498 183 A N 1.269 123.890 122.820 -0.332 0.000 2.293 183 A HA 0.598 4.917 4.320 -0.001 0.000 0.302 183 A C 0.209 177.576 177.584 -0.362 0.000 1.119 183 A CA -0.718 51.132 52.037 -0.312 0.000 0.823 183 A CB 0.677 19.478 19.000 -0.332 0.000 1.097 183 A HN 0.327 nan 8.150 nan 0.000 0.491 184 E N 1.001 121.069 120.200 -0.220 0.000 2.214 184 E HA 0.146 4.495 4.350 -0.001 0.000 0.274 184 E C -0.037 176.511 176.600 -0.086 0.000 0.977 184 E CA -0.630 55.680 56.400 -0.151 0.000 0.827 184 E CB 0.798 30.462 29.700 -0.060 0.000 1.130 184 E HN 0.732 nan 8.360 nan 0.000 0.394 185 W N 2.966 124.233 121.300 -0.055 0.000 2.335 185 W HA -0.181 4.478 4.660 -0.002 0.000 0.311 185 W C 1.839 178.408 176.519 0.082 0.000 1.213 185 W CA 1.050 58.393 57.345 -0.002 0.000 1.274 185 W CB -0.058 29.456 29.460 0.090 0.000 1.148 185 W HN 0.566 nan 8.180 nan 0.000 0.498 186 N N 0.018 118.951 118.700 0.389 0.000 2.149 186 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 186 N C 1.499 177.189 175.510 0.301 0.000 1.019 186 N CA 1.686 54.942 53.050 0.343 0.000 0.857 186 N CB -0.688 37.922 38.487 0.205 0.000 0.997 186 N HN 0.058 nan 8.380 nan 0.000 0.426 187 I N -0.273 120.436 120.570 0.230 0.000 2.286 187 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 187 I C 2.073 178.298 176.117 0.180 0.000 1.104 187 I CA 0.768 62.193 61.300 0.207 0.000 1.397 187 I CB -1.379 36.713 38.000 0.154 0.000 1.072 187 I HN 0.103 nan 8.210 nan 0.000 0.417 188 Y N 0.401 120.689 120.300 -0.021 0.000 2.256 188 Y HA -0.290 4.259 4.550 -0.002 0.000 0.288 188 Y C 2.588 178.469 175.900 -0.032 0.000 1.155 188 Y CA 1.402 59.416 58.100 -0.142 0.000 1.203 188 Y CB -0.549 37.646 38.460 -0.442 0.000 0.980 188 Y HN 0.165 nan 8.280 nan 0.000 0.530 189 W N 1.277 122.525 121.300 -0.087 0.000 2.342 189 W HA -0.179 4.480 4.660 -0.001 0.000 0.297 189 W C 0.275 176.732 176.519 -0.103 0.000 1.213 189 W CA 2.241 59.531 57.345 -0.091 0.000 1.251 189 W CB 0.085 29.603 29.460 0.097 0.000 1.136 189 W HN 0.116 nan 8.180 nan 0.000 0.526 190 D N -2.833 117.653 120.400 0.144 0.000 2.752 190 D HA 0.141 4.780 4.640 -0.001 0.000 0.242 190 D C -2.088 174.250 176.300 0.064 0.000 1.295 190 D CA -1.444 52.581 54.000 0.043 0.000 0.846 190 D CB 0.637 41.559 40.800 0.204 0.000 1.454 190 D HN -0.188 nan 8.370 nan 0.000 0.535 191 P HA -0.094 nan 4.420 nan 0.000 0.215 191 P C 1.264 178.594 177.300 0.051 0.000 1.153 191 P CA 1.493 64.608 63.100 0.024 0.000 0.853 191 P CB 0.370 32.050 31.700 -0.034 0.000 0.788 192 A N -0.791 122.041 122.820 0.019 0.000 1.902 192 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 192 A C 2.371 179.991 177.584 0.061 0.000 1.181 192 A CA 2.149 54.205 52.037 0.031 0.000 0.623 192 A CB -1.539 17.462 19.000 0.002 0.000 0.818 192 A HN 0.113 nan 8.150 nan 0.000 0.443 193 S N -0.209 115.536 115.700 0.074 0.000 2.368 193 S HA -0.038 4.432 4.470 -0.001 0.000 0.225 193 S C 2.319 176.980 174.600 0.101 0.000 1.030 193 S CA 1.150 59.406 58.200 0.093 0.000 0.999 193 S CB -0.469 62.806 63.200 0.125 0.000 0.844 193 S HN 0.801 nan 8.310 nan 0.000 0.459 194 A N 1.639 124.543 122.820 0.141 0.000 1.908 194 A HA -0.175 4.145 4.320 -0.001 0.000 0.218 194 A C 2.025 179.773 177.584 0.273 0.000 1.181 194 A CA 1.862 54.024 52.037 0.209 0.000 0.627 194 A CB -0.522 18.663 19.000 0.308 0.000 0.818 194 A HN 0.474 nan 8.150 nan 0.000 0.445 195 K N -0.932 119.593 120.400 0.208 0.000 2.057 195 K HA -0.135 4.184 4.320 -0.001 0.000 0.207 195 K C 2.022 178.720 176.600 0.163 0.000 1.049 195 K CA 1.796 58.205 56.287 0.204 0.000 0.931 195 K CB -0.329 32.249 32.500 0.130 0.000 0.714 195 K HN 0.460 nan 8.250 nan 0.000 0.440 196 T N 0.786 115.400 114.554 0.100 0.000 2.684 196 T HA -0.131 4.218 4.350 -0.001 0.000 0.267 196 T C 1.873 176.598 174.700 0.040 0.000 1.036 196 T CA 1.570 63.705 62.100 0.058 0.000 1.148 196 T CB -0.170 68.720 68.868 0.038 0.000 0.863 196 T HN 0.006 nan 8.240 nan 0.000 0.436 197 V N 0.585 120.504 119.914 0.008 0.000 2.270 197 V HA -0.092 4.027 4.120 -0.001 0.000 0.245 197 V C 2.125 178.155 176.094 -0.107 0.000 1.043 197 V CA 1.611 63.855 62.300 -0.095 0.000 1.014 197 V CB -0.758 30.922 31.823 -0.237 0.000 0.645 197 V HN 0.378 nan 8.190 nan 0.000 0.447 198 F N 1.305 121.300 119.950 0.074 0.000 2.365 198 F HA 0.052 4.579 4.527 -0.001 0.000 0.300 198 F C 2.202 178.023 175.800 0.036 0.000 1.090 198 F CA 1.284 59.334 58.000 0.082 0.000 1.408 198 F CB -0.788 38.283 39.000 0.119 0.000 1.060 198 F HN 0.228 nan 8.300 nan 0.000 0.534 199 G N -1.830 107.058 108.800 0.146 0.000 3.189 199 G HA2 -0.010 3.949 3.960 -0.001 0.000 0.225 199 G HA3 -0.010 3.949 3.960 -0.001 0.000 0.225 199 G C -0.105 174.695 174.900 -0.167 0.000 1.159 199 G CA -0.102 44.920 45.100 -0.131 0.000 0.763 199 G HN 0.290 nan 8.290 nan 0.000 0.549 200 C N 2.778 122.037 119.300 -0.068 0.000 2.555 200 C HA 0.389 4.849 4.460 -0.001 0.000 0.385 200 C C 0.037 174.990 174.990 -0.062 0.000 1.296 200 C CA -1.754 57.237 59.018 -0.046 0.000 1.757 200 C CB 1.158 28.901 27.740 0.005 0.000 2.445 200 C HN 0.310 nan 8.230 nan 0.000 0.571 201 P HA 0.059 nan 4.420 nan 0.000 0.221 201 P C 0.977 178.264 177.300 -0.020 0.000 1.150 201 P CA 1.471 64.534 63.100 -0.061 0.000 0.800 201 P CB 0.091 31.758 31.700 -0.055 0.000 0.787 202 G N -0.584 108.215 108.800 -0.002 0.000 3.605 202 G HA2 0.337 4.296 3.960 -0.001 0.000 0.277 202 G HA3 0.337 4.296 3.960 -0.001 0.000 0.277 202 G C -0.316 174.592 174.900 0.013 0.000 1.093 202 G CA 0.031 45.137 45.100 0.009 0.000 0.821 202 G HN 0.182 nan 8.290 nan 0.000 0.532 203 L N 0.496 121.731 121.223 0.020 0.000 2.333 203 L HA 0.595 4.934 4.340 -0.001 0.000 0.280 203 L C 0.124 177.026 176.870 0.052 0.000 1.004 203 L CA -1.171 53.684 54.840 0.025 0.000 0.820 203 L CB 1.654 43.732 42.059 0.032 0.000 1.247 203 L HN 0.051 nan 8.230 nan 0.000 0.416 204 R N 4.624 125.161 120.500 0.062 0.000 2.340 204 R HA 0.519 4.858 4.340 -0.001 0.000 0.300 204 R C -0.877 175.500 176.300 0.128 0.000 1.069 204 R CA -0.302 55.872 56.100 0.124 0.000 0.984 204 R CB 0.507 30.866 30.300 0.099 0.000 1.003 204 R HN 0.689 nan 8.270 nan 0.000 0.459 205 R N 4.223 124.843 120.500 0.199 0.000 2.561 205 R HA 0.393 4.732 4.340 -0.001 0.000 0.297 205 R C -1.124 175.323 176.300 0.245 0.000 0.969 205 R CA -0.838 55.363 56.100 0.169 0.000 0.879 205 R CB 1.699 32.076 30.300 0.129 0.000 1.178 205 R HN 0.438 nan 8.270 nan 0.000 0.445 206 I N 3.046 123.722 120.570 0.177 0.000 2.378 206 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 206 I C -0.194 175.985 176.117 0.104 0.000 0.992 206 I CA -0.249 61.118 61.300 0.113 0.000 1.154 206 I CB 1.750 39.758 38.000 0.012 0.000 1.315 206 I HN 0.491 nan 8.210 nan 0.000 0.448 207 M N 6.722 126.341 119.600 0.030 0.000 2.125 207 M HA 0.486 4.965 4.480 -0.001 0.000 0.321 207 M C -1.631 174.605 176.300 -0.105 0.000 0.983 207 M CA -0.427 54.930 55.300 0.095 0.000 0.934 207 M CB 0.783 33.489 32.600 0.177 0.000 1.542 207 M HN 0.376 nan 8.290 nan 0.000 0.424 208 F N 3.896 123.848 119.950 0.005 0.000 2.406 208 F HA 0.262 4.787 4.527 -0.003 0.000 0.358 208 F C 0.888 176.707 175.800 0.031 0.000 1.161 208 F CA -0.193 57.802 58.000 -0.008 0.000 1.185 208 F CB 0.601 39.592 39.000 -0.016 0.000 1.421 208 F HN 0.581 nan 8.300 nan 0.000 0.576 209 S N 2.296 118.034 115.700 0.063 0.000 2.681 209 S HA 0.398 4.867 4.470 -0.001 0.000 0.270 209 S C 1.190 175.823 174.600 0.055 0.000 1.209 209 S CA -0.894 57.334 58.200 0.047 0.000 0.988 209 S CB 0.990 64.172 63.200 -0.029 0.000 1.006 209 S HN 0.588 nan 8.310 nan 0.000 0.558 210 L N 0.349 121.590 121.223 0.030 0.000 2.261 210 L HA -0.136 4.203 4.340 -0.001 0.000 0.216 210 L C 1.737 178.588 176.870 -0.032 0.000 1.114 210 L CA 1.260 56.106 54.840 0.011 0.000 0.777 210 L CB -1.127 40.925 42.059 -0.011 0.000 0.910 210 L HN 0.685 nan 8.230 nan 0.000 0.440 211 D N -0.106 120.273 120.400 -0.035 0.000 2.133 211 D HA -0.199 4.440 4.640 -0.001 0.000 0.195 211 D C 2.298 178.577 176.300 -0.036 0.000 0.997 211 D CA 1.828 55.802 54.000 -0.044 0.000 0.840 211 D CB -0.005 40.759 40.800 -0.059 0.000 0.947 211 D HN 0.409 nan 8.370 nan 0.000 0.452 212 S N -0.921 114.765 115.700 -0.023 0.000 2.460 212 S HA -0.081 4.388 4.470 -0.001 0.000 0.226 212 S C 2.064 176.690 174.600 0.042 0.000 1.057 212 S CA 0.975 59.181 58.200 0.010 0.000 0.948 212 S CB -0.749 62.450 63.200 -0.002 0.000 0.822 212 S HN 0.336 nan 8.310 nan 0.000 0.512 213 T N 0.621 115.209 114.554 0.057 0.000 2.962 213 T HA 0.017 4.366 4.350 -0.001 0.000 0.270 213 T C 1.516 176.124 174.700 -0.153 0.000 1.088 213 T CA 1.146 63.255 62.100 0.014 0.000 1.127 213 T CB -0.749 68.201 68.868 0.135 0.000 0.883 213 T HN 0.254 nan 8.240 nan 0.000 0.493 214 N N 1.326 119.890 118.700 -0.227 0.000 2.348 214 N HA -0.039 4.700 4.740 -0.001 0.000 0.185 214 N C 1.681 177.194 175.510 0.004 0.000 1.019 214 N CA 1.296 54.150 53.050 -0.326 0.000 0.880 214 N CB -0.712 37.655 38.487 -0.200 0.000 0.965 214 N HN 0.501 nan 8.380 nan 0.000 0.437 215 T N -0.404 114.164 114.554 0.025 0.000 3.085 215 T HA 0.080 4.430 4.350 -0.001 0.000 0.263 215 T C 0.714 175.467 174.700 0.088 0.000 1.127 215 T CA 0.413 62.551 62.100 0.063 0.000 1.103 215 T CB 0.359 69.256 68.868 0.048 0.000 0.921 215 T HN -0.078 nan 8.240 nan 0.000 0.510 216 V N 4.177 124.157 119.914 0.110 0.000 2.271 216 V HA 0.283 4.402 4.120 -0.001 0.000 0.259 216 V C -2.429 173.694 176.094 0.048 0.000 1.030 216 V CA -2.196 60.155 62.300 0.085 0.000 0.957 216 V CB 0.379 32.261 31.823 0.099 0.000 1.186 216 V HN 0.155 nan 8.190 nan 0.000 0.471 217 P HA 0.165 nan 4.420 nan 0.000 0.272 217 P C -0.189 176.876 177.300 -0.392 0.000 1.230 217 P CA 0.058 62.879 63.100 -0.465 0.000 0.788 217 P CB 1.627 33.047 31.700 -0.467 0.000 0.949 218 V N 4.030 123.623 119.914 -0.536 0.000 2.408 218 V HA 0.227 4.347 4.120 -0.001 0.000 0.267 218 V C 0.986 176.900 176.094 -0.301 0.000 1.047 218 V CA 0.076 62.063 62.300 -0.521 0.000 0.937 218 V CB -0.394 30.932 31.823 -0.829 0.000 0.999 218 V HN 0.487 nan 8.190 nan 0.000 0.472 219 R N 2.929 123.341 120.500 -0.146 0.000 2.686 219 R HA 0.426 4.765 4.340 -0.001 0.000 0.286 219 R C 0.994 177.318 176.300 0.039 0.000 0.969 219 R CA -0.648 55.425 56.100 -0.044 0.000 0.898 219 R CB 1.889 32.178 30.300 -0.020 0.000 1.183 219 R HN 0.640 nan 8.270 nan 0.000 0.456 220 S N 2.423 118.140 115.700 0.029 0.000 2.372 220 S HA -0.129 4.340 4.470 -0.001 0.000 0.227 220 S C -1.023 173.618 174.600 0.069 0.000 1.044 220 S CA 1.633 59.859 58.200 0.043 0.000 1.050 220 S CB -0.675 62.538 63.200 0.023 0.000 0.901 220 S HN 0.560 nan 8.310 nan 0.000 0.447 221 P HA -0.094 nan 4.420 nan 0.000 0.217 221 P C 1.205 178.562 177.300 0.096 0.000 1.150 221 P CA 0.898 64.039 63.100 0.068 0.000 0.832 221 P CB -0.066 31.672 31.700 0.062 0.000 0.787 222 Y N 0.543 120.862 120.300 0.031 0.000 2.163 222 Y HA -0.183 4.366 4.550 -0.002 0.000 0.288 222 Y C 2.101 178.093 175.900 0.153 0.000 1.136 222 Y CA 1.301 59.432 58.100 0.052 0.000 1.147 222 Y CB -1.048 37.451 38.460 0.066 0.000 0.987 222 Y HN -0.304 nan 8.280 nan 0.000 0.509 223 V N 0.855 120.872 119.914 0.173 0.000 2.332 223 V HA -0.361 3.758 4.120 -0.001 0.000 0.248 223 V C 2.150 178.353 176.094 0.181 0.000 1.055 223 V CA 2.367 64.823 62.300 0.260 0.000 1.038 223 V CB -0.789 31.173 31.823 0.232 0.000 0.651 223 V HN 0.480 nan 8.190 nan 0.000 0.450 224 Q N -0.552 119.289 119.800 0.069 0.000 2.364 224 Q HA -0.149 4.190 4.340 -0.001 0.000 0.209 224 Q C 2.372 178.357 176.000 -0.025 0.000 0.977 224 Q CA 0.878 56.701 55.803 0.034 0.000 0.885 224 Q CB -0.202 28.547 28.738 0.019 0.000 0.941 224 Q HN 0.619 nan 8.270 nan 0.000 0.464 225 R N -0.284 120.130 120.500 -0.145 0.000 2.152 225 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 225 R C 1.632 177.742 176.300 -0.317 0.000 1.117 225 R CA 1.003 56.934 56.100 -0.281 0.000 0.981 225 R CB -0.207 29.815 30.300 -0.463 0.000 0.870 225 R HN 0.256 nan 8.270 nan 0.000 0.451 226 F N 0.220 120.052 119.950 -0.197 0.000 2.333 226 F HA -0.034 4.492 4.527 -0.002 0.000 0.300 226 F C 2.471 178.229 175.800 -0.072 0.000 1.083 226 F CA 1.129 59.045 58.000 -0.140 0.000 1.395 226 F CB -0.543 38.371 39.000 -0.144 0.000 1.056 226 F HN 0.129 nan 8.300 nan 0.000 0.529 227 G N -0.203 108.646 108.800 0.083 0.000 2.470 227 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 227 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 227 G C 1.398 176.309 174.900 0.018 0.000 1.121 227 G CA 0.485 45.611 45.100 0.044 0.000 0.766 227 G HN 0.388 nan 8.290 nan 0.000 0.553 228 E N -0.152 120.041 120.200 -0.013 0.000 2.482 228 E HA 0.002 4.351 4.350 -0.001 0.000 0.196 228 E C 1.225 177.843 176.600 0.029 0.000 1.047 228 E CA 0.369 56.760 56.400 -0.015 0.000 0.869 228 E CB 0.123 29.789 29.700 -0.057 0.000 0.836 228 E HN 0.513 nan 8.360 nan 0.000 0.520 229 Q N -0.070 119.772 119.800 0.069 0.000 2.129 229 Q HA 0.061 4.400 4.340 -0.001 0.000 0.274 229 Q C 0.794 176.921 176.000 0.212 0.000 0.854 229 Q CA 0.028 55.949 55.803 0.195 0.000 1.123 229 Q CB 0.953 29.785 28.738 0.157 0.000 1.226 229 Q HN 0.193 nan 8.270 nan 0.000 0.454 230 T N -2.837 111.771 114.554 0.091 0.000 3.072 230 T HA -0.038 4.311 4.350 -0.001 0.000 0.266 230 T C 1.298 175.984 174.700 -0.022 0.000 1.127 230 T CA 0.704 62.830 62.100 0.044 0.000 1.107 230 T CB -0.020 68.856 68.868 0.013 0.000 0.910 230 T HN 0.085 nan 8.240 nan 0.000 0.513 231 N N 0.737 119.373 118.700 -0.108 0.000 2.512 231 N HA 0.123 4.863 4.740 -0.001 0.000 0.183 231 N C -0.686 174.556 175.510 -0.447 0.000 1.073 231 N CA 0.318 53.180 53.050 -0.313 0.000 0.911 231 N CB -0.276 37.928 38.487 -0.471 0.000 0.964 231 N HN 0.481 nan 8.380 nan 0.000 0.447 232 F N -0.006 119.933 119.950 -0.018 0.000 2.411 232 F HA 0.312 4.838 4.527 -0.001 0.000 0.352 232 F C 1.487 177.273 175.800 -0.023 0.000 1.123 232 F CA -0.780 57.209 58.000 -0.019 0.000 1.044 232 F CB 1.151 40.143 39.000 -0.014 0.000 1.135 232 F HN -0.224 nan 8.300 nan 0.000 0.461 233 L N 2.670 123.963 121.223 0.115 0.000 2.042 233 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 233 L C 2.103 178.991 176.870 0.030 0.000 1.076 233 L CA 1.396 56.261 54.840 0.041 0.000 0.749 233 L CB -0.454 41.612 42.059 0.012 0.000 0.893 233 L HN 0.667 nan 8.230 nan 0.000 0.432 234 L N -1.215 120.042 121.223 0.057 0.000 2.275 234 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 234 L C 2.540 179.402 176.870 -0.014 0.000 1.119 234 L CA 0.670 55.508 54.840 -0.004 0.000 0.790 234 L CB -0.373 41.681 42.059 -0.008 0.000 0.919 234 L HN 0.204 nan 8.230 nan 0.000 0.443 235 S N -0.054 115.698 115.700 0.087 0.000 2.395 235 S HA 0.003 4.473 4.470 -0.001 0.000 0.225 235 S C 1.947 176.564 174.600 0.028 0.000 1.027 235 S CA 0.688 58.981 58.200 0.155 0.000 0.965 235 S CB -0.020 63.346 63.200 0.277 0.000 0.812 235 S HN 0.261 nan 8.310 nan 0.000 0.482 236 I N 1.216 121.795 120.570 0.016 0.000 2.226 236 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 236 I C 2.276 178.329 176.117 -0.106 0.000 1.100 236 I CA 0.797 62.077 61.300 -0.034 0.000 1.374 236 I CB -0.285 37.701 38.000 -0.023 0.000 1.057 236 I HN 0.242 nan 8.210 nan 0.000 0.413 237 L N 0.391 121.541 121.223 -0.122 0.000 1.976 237 L HA -0.152 4.187 4.340 -0.001 0.000 0.209 237 L C 2.406 179.111 176.870 -0.274 0.000 1.071 237 L CA 1.909 56.646 54.840 -0.171 0.000 0.746 237 L CB -0.589 41.378 42.059 -0.153 0.000 0.890 237 L HN -0.020 nan 8.230 nan 0.000 0.432 238 V N 0.193 119.873 119.914 -0.390 0.000 2.358 238 V HA -0.167 3.952 4.120 -0.001 0.000 0.246 238 V C 2.616 178.189 176.094 -0.869 0.000 1.047 238 V CA 1.683 63.573 62.300 -0.683 0.000 1.035 238 V CB -1.566 29.776 31.823 -0.801 0.000 0.658 238 V HN 0.650 nan 8.190 nan 0.000 0.452 239 G N -0.509 107.771 108.800 -0.866 0.000 2.418 239 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.217 239 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.217 239 G C 1.700 176.464 174.900 -0.227 0.000 1.158 239 G CA 1.584 46.331 45.100 -0.589 0.000 0.771 239 G HN 0.464 nan 8.290 nan 0.000 0.545 240 T N 1.288 115.730 114.554 -0.187 0.000 2.708 240 T HA -0.079 4.270 4.350 -0.001 0.000 0.266 240 T C 2.556 177.212 174.700 -0.072 0.000 1.037 240 T CA 1.381 63.421 62.100 -0.099 0.000 1.146 240 T CB -0.211 68.602 68.868 -0.092 0.000 0.865 240 T HN 0.196 nan 8.240 nan 0.000 0.435 241 M N -0.611 118.924 119.600 -0.110 0.000 2.086 241 M HA -0.090 4.389 4.480 -0.001 0.000 0.261 241 M C 2.303 178.686 176.300 0.138 0.000 1.067 241 M CA 1.798 57.080 55.300 -0.029 0.000 1.116 241 M CB -0.505 32.044 32.600 -0.086 0.000 1.348 241 M HN 0.389 nan 8.290 nan 0.000 0.407 242 W N 0.206 121.378 121.300 -0.214 0.000 2.363 242 W HA -0.176 4.483 4.660 -0.001 0.000 0.296 242 W C 2.580 179.005 176.519 -0.157 0.000 1.212 242 W CA 0.449 57.684 57.345 -0.184 0.000 1.260 242 W CB -0.101 29.265 29.460 -0.156 0.000 1.131 242 W HN 0.292 nan 8.180 nan 0.000 0.530 243 A N -0.072 122.810 122.820 0.103 0.000 1.972 243 A HA -0.219 4.100 4.320 -0.001 0.000 0.219 243 A C 1.779 179.347 177.584 -0.027 0.000 1.169 243 A CA 1.451 53.502 52.037 0.024 0.000 0.635 243 A CB -0.748 18.258 19.000 0.011 0.000 0.810 243 A HN 0.290 nan 8.150 nan 0.000 0.446 244 M N -1.337 118.239 119.600 -0.041 0.000 2.659 244 M HA -0.035 4.444 4.480 -0.001 0.000 0.243 244 M C 0.797 176.992 176.300 -0.174 0.000 1.111 244 M CA 0.338 55.591 55.300 -0.078 0.000 1.070 244 M CB -0.134 32.431 32.600 -0.058 0.000 1.525 244 M HN 0.514 nan 8.290 nan 0.000 0.517 245 C N -0.363 118.787 119.300 -0.250 0.000 3.336 245 C HA 0.144 4.603 4.460 -0.001 0.000 0.291 245 C C 1.498 176.324 174.990 -0.274 0.000 1.363 245 C CA -0.477 58.267 59.018 -0.456 0.000 1.737 245 C CB -0.942 26.273 27.740 -0.875 0.000 2.274 245 C HN 0.479 nan 8.230 nan 0.000 0.663 246 T N -1.490 112.964 114.554 -0.167 0.000 2.868 246 T HA 0.206 4.556 4.350 -0.001 0.000 0.292 246 T C -0.313 174.365 174.700 -0.036 0.000 1.028 246 T CA 0.057 62.093 62.100 -0.106 0.000 1.059 246 T CB 0.581 69.412 68.868 -0.062 0.000 0.991 246 T HN 0.464 nan 8.240 nan 0.000 0.531 247 H N 0.746 119.753 119.070 -0.105 0.000 3.015 247 H HA 0.276 4.832 4.556 -0.001 0.000 0.268 247 H C 0.150 175.454 175.328 -0.040 0.000 1.113 247 H CA -1.268 54.736 56.048 -0.074 0.000 1.479 247 H CB -0.639 29.074 29.762 -0.082 0.000 1.493 247 H HN 0.900 nan 8.280 nan 0.000 0.486 248 C N 5.686 124.790 119.300 -0.327 0.000 2.627 248 C HA 0.057 4.516 4.460 -0.001 0.000 0.404 248 C C 1.572 176.201 174.990 -0.602 0.000 1.340 248 C CA -0.442 58.375 59.018 -0.334 0.000 1.758 248 C CB -0.949 26.707 27.740 -0.140 0.000 2.501 248 C HN 1.001 nan 8.230 nan 0.000 0.588 249 E N 3.019 122.961 120.200 -0.430 0.000 2.267 249 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 249 E C 1.505 178.009 176.600 -0.161 0.000 0.998 249 E CA 1.067 57.278 56.400 -0.315 0.000 0.830 249 E CB -0.082 29.535 29.700 -0.138 0.000 0.751 249 E HN 0.690 nan 8.360 nan 0.000 0.491 250 L N -0.112 121.037 121.223 -0.124 0.000 2.313 250 L HA 0.057 4.396 4.340 -0.001 0.000 0.214 250 L C 0.555 177.426 176.870 0.002 0.000 1.119 250 L CA 0.921 55.737 54.840 -0.040 0.000 0.809 250 L CB -0.479 41.564 42.059 -0.025 0.000 0.933 250 L HN 0.100 nan 8.230 nan 0.000 0.449 251 L N -0.389 120.835 121.223 0.003 0.000 2.375 251 L HA 0.351 4.690 4.340 -0.001 0.000 0.271 251 L C 0.294 177.278 176.870 0.189 0.000 1.107 251 L CA -0.209 54.691 54.840 0.100 0.000 0.806 251 L CB 0.862 42.999 42.059 0.130 0.000 1.146 251 L HN 0.072 nan 8.230 nan 0.000 0.447 256 G N -0.957 107.991 108.800 0.247 0.000 2.614 256 G HA2 0.465 4.424 3.960 -0.001 0.000 0.239 256 G HA3 0.465 4.424 3.960 -0.001 0.000 0.239 256 G C -0.472 174.466 174.900 0.063 0.000 1.240 256 G CA 0.195 45.352 45.100 0.095 0.000 0.842 256 G HN 0.765 nan 8.290 nan 0.000 0.584 257 Y N 0.429 120.520 120.300 -0.348 0.000 2.341 257 Y HA 0.564 5.113 4.550 -0.002 0.000 0.337 257 Y C -0.437 174.781 175.900 -1.137 0.000 1.014 257 Y CA -0.391 57.375 58.100 -0.557 0.000 1.111 257 Y CB 1.312 39.547 38.460 -0.375 0.000 1.194 257 Y HN 0.488 nan 8.280 nan 0.000 0.462 258 Y N 1.468 120.751 120.300 -1.696 0.000 2.630 258 Y HA 0.591 5.140 4.550 -0.002 0.000 0.337 258 Y C 0.154 175.397 175.900 -1.095 0.000 1.051 258 Y CA -1.331 55.978 58.100 -1.319 0.000 1.121 258 Y CB 1.630 39.255 38.460 -1.392 0.000 1.299 258 Y HN 0.591 nan 8.280 nan 0.000 0.498 259 A N 1.471 124.079 122.820 -0.354 0.000 2.916 259 A HA 0.069 4.388 4.320 -0.001 0.000 0.254 259 A C 0.713 178.335 177.584 0.065 0.000 1.544 259 A CA -0.466 51.606 52.037 0.058 0.000 1.224 259 A CB -1.094 18.130 19.000 0.373 0.000 1.012 259 A HN 0.875 nan 8.150 nan 0.000 0.636 260 W N 0.283 121.636 121.300 0.089 0.000 2.311 260 W HA -0.185 4.474 4.660 -0.002 0.000 0.326 260 W C 0.960 177.464 176.519 -0.024 0.000 1.239 260 W CA 1.749 59.099 57.345 0.008 0.000 1.258 260 W CB -0.923 28.520 29.460 -0.028 0.000 1.165 260 W HN 0.507 nan 8.180 nan 0.000 0.466 261 D N -0.290 120.305 120.400 0.324 0.000 2.183 261 D HA -0.030 4.609 4.640 -0.001 0.000 0.203 261 D C 2.230 178.575 176.300 0.076 0.000 0.969 261 D CA 1.549 55.638 54.000 0.149 0.000 0.842 261 D CB -0.783 40.098 40.800 0.135 0.000 0.957 261 D HN 0.023 nan 8.370 nan 0.000 0.484 262 A N 0.711 123.637 122.820 0.178 0.000 1.930 262 A HA -0.102 4.217 4.320 -0.001 0.000 0.217 262 A C 2.108 179.676 177.584 -0.027 0.000 1.175 262 A CA 0.781 52.946 52.037 0.214 0.000 0.627 262 A CB -0.609 18.718 19.000 0.546 0.000 0.815 262 A HN 0.218 nan 8.150 nan 0.000 0.443 263 L N -0.149 120.825 121.223 -0.415 0.000 2.056 263 L HA -0.098 4.242 4.340 -0.001 0.000 0.207 263 L C 2.476 178.891 176.870 -0.759 0.000 1.078 263 L CA 2.699 57.032 54.840 -0.845 0.000 0.749 263 L CB -0.965 40.654 42.059 -0.733 0.000 0.901 263 L HN 0.378 nan 8.230 nan 0.000 0.433 264 T N -0.178 113.948 114.554 -0.713 0.000 2.684 264 T HA -0.189 4.160 4.350 -0.001 0.000 0.267 264 T C 1.890 176.404 174.700 -0.310 0.000 1.036 264 T CA 1.456 63.094 62.100 -0.770 0.000 1.148 264 T CB -0.581 68.109 68.868 -0.298 0.000 0.863 264 T HN 0.511 nan 8.240 nan 0.000 0.436 265 A N 1.359 124.096 122.820 -0.140 0.000 1.930 265 A HA 0.236 4.555 4.320 -0.001 0.000 0.217 265 A C 2.653 180.248 177.584 0.018 0.000 1.175 265 A CA 1.684 53.706 52.037 -0.024 0.000 0.627 265 A CB -1.059 17.944 19.000 0.005 0.000 0.815 265 A HN 0.503 nan 8.150 nan 0.000 0.443 266 A N -1.441 121.396 122.820 0.028 0.000 1.933 266 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 266 A C 2.114 179.776 177.584 0.131 0.000 1.175 266 A CA 1.665 53.782 52.037 0.133 0.000 0.628 266 A CB -0.825 18.358 19.000 0.306 0.000 0.814 266 A HN 0.723 nan 8.150 nan 0.000 0.444 267 Y N 0.615 120.886 120.300 -0.048 0.000 2.181 267 Y HA -0.198 4.352 4.550 -0.001 0.000 0.288 267 Y C 2.326 178.273 175.900 0.079 0.000 1.146 267 Y CA 1.927 60.066 58.100 0.066 0.000 1.164 267 Y CB -0.225 38.300 38.460 0.107 0.000 0.982 267 Y HN 0.082 nan 8.280 nan 0.000 0.515 268 V N -0.991 119.017 119.914 0.156 0.000 2.332 268 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 268 V C 2.283 178.372 176.094 -0.008 0.000 1.055 268 V CA 1.771 64.115 62.300 0.073 0.000 1.038 268 V CB -0.891 30.978 31.823 0.076 0.000 0.651 268 V HN 0.348 nan 8.190 nan 0.000 0.450 269 V N -0.756 119.163 119.914 0.009 0.000 2.307 269 V HA -0.077 4.042 4.120 -0.001 0.000 0.245 269 V C 0.803 176.895 176.094 -0.003 0.000 1.045 269 V CA 1.806 64.109 62.300 0.006 0.000 1.024 269 V CB -0.205 31.632 31.823 0.023 0.000 0.651 269 V HN 0.629 nan 8.190 nan 0.000 0.449 270 D N -1.364 119.036 120.400 0.002 0.000 2.764 270 D HA 0.151 4.790 4.640 -0.001 0.000 0.227 270 D C 0.728 176.952 176.300 -0.127 0.000 1.347 270 D CA -0.385 53.620 54.000 0.008 0.000 0.953 270 D CB 1.682 42.609 40.800 0.213 0.000 1.476 270 D HN 0.376 nan 8.370 nan 0.000 0.585 271 Q N 1.665 121.262 119.800 -0.338 0.000 2.500 271 Q HA -0.058 4.281 4.340 -0.001 0.000 0.213 271 Q C 1.339 177.225 176.000 -0.190 0.000 0.974 271 Q CA 1.036 56.461 55.803 -0.629 0.000 0.918 271 Q CB -0.344 28.033 28.738 -0.601 0.000 0.980 271 Q HN 0.337 nan 8.270 nan 0.000 0.505 272 K N 0.966 121.293 120.400 -0.121 0.000 2.515 272 K HA 0.025 4.345 4.320 -0.001 0.000 0.196 272 K C 1.831 178.361 176.600 -0.117 0.000 1.038 272 K CA 1.121 57.289 56.287 -0.198 0.000 0.967 272 K CB -0.758 31.453 32.500 -0.481 0.000 0.780 272 K HN 0.226 nan 8.250 nan 0.000 0.483 273 V N -0.213 119.795 119.914 0.157 0.000 2.407 273 V HA 0.113 4.233 4.120 -0.001 0.000 0.248 273 V C 1.231 177.534 176.094 0.349 0.000 1.055 273 V CA 1.514 64.037 62.300 0.373 0.000 1.049 273 V CB -0.271 31.836 31.823 0.473 0.000 0.662 273 V HN 0.817 nan 8.190 nan 0.000 0.455 274 A N -1.095 121.969 122.820 0.407 0.000 2.594 274 A HA 0.571 4.890 4.320 -0.001 0.000 0.295 274 A C -0.712 177.001 177.584 0.215 0.000 1.071 274 A CA -0.723 51.477 52.037 0.273 0.000 0.685 274 A CB 0.902 20.038 19.000 0.226 0.000 1.285 274 A HN 0.334 nan 8.150 nan 0.000 0.405 275 N N -0.914 117.840 118.700 0.089 0.000 2.408 275 N HA 0.586 5.325 4.740 -0.001 0.000 0.260 275 N C -0.428 175.087 175.510 0.008 0.000 1.242 275 N CA -0.259 52.827 53.050 0.060 0.000 0.959 275 N CB 1.524 40.029 38.487 0.030 0.000 1.201 275 N HN 0.744 nan 8.380 nan 0.000 0.511 276 V N -1.998 117.936 119.914 0.033 0.000 2.876 276 V HA 0.563 4.682 4.120 -0.001 0.000 0.312 276 V C -1.440 174.716 176.094 0.104 0.000 1.085 276 V CA -0.954 61.367 62.300 0.035 0.000 0.945 276 V CB 2.108 33.986 31.823 0.091 0.000 1.017 276 V HN 0.451 nan 8.190 nan 0.000 0.428 277 D N 4.139 124.578 120.400 0.066 0.000 2.391 277 D HA 0.510 5.149 4.640 -0.001 0.000 0.245 277 D C -2.814 173.481 176.300 -0.007 0.000 1.069 277 D CA -1.475 52.554 54.000 0.049 0.000 0.831 277 D CB 2.406 43.197 40.800 -0.015 0.000 1.204 277 D HN 0.530 nan 8.370 nan 0.000 0.503 278 P HA 0.085 nan 4.420 nan 0.000 0.271 278 P C -0.664 176.501 177.300 -0.225 0.000 1.233 278 P CA -0.185 62.701 63.100 -0.358 0.000 0.764 278 P CB 0.735 32.279 31.700 -0.259 0.000 0.825 279 V N 6.010 125.778 119.914 -0.243 0.000 2.733 279 V HA 0.340 4.459 4.120 -0.001 0.000 0.306 279 V C -2.533 173.498 176.094 -0.104 0.000 1.084 279 V CA -2.219 59.994 62.300 -0.146 0.000 0.905 279 V CB 2.486 34.231 31.823 -0.130 0.000 1.010 279 V HN 0.353 nan 8.190 nan 0.000 0.424 280 P HA 0.382 nan 4.420 nan 0.000 0.281 280 P C -0.909 176.348 177.300 -0.071 0.000 1.286 280 P CA -0.100 63.037 63.100 0.062 0.000 0.772 280 P CB 0.397 32.131 31.700 0.057 0.000 0.862 281 I N 3.615 124.216 120.570 0.052 0.000 2.330 281 I HA 0.349 4.519 4.170 -0.001 0.000 0.289 281 I C 0.441 176.527 176.117 -0.051 0.000 1.001 281 I CA -0.217 61.001 61.300 -0.136 0.000 1.193 281 I CB 1.321 39.106 38.000 -0.357 0.000 1.345 281 I HN 0.253 nan 8.210 nan 0.000 0.461 282 D N 5.102 125.367 120.400 -0.224 0.000 2.384 282 D HA 0.630 5.270 4.640 -0.001 0.000 0.250 282 D C -1.026 175.214 176.300 -0.099 0.000 1.029 282 D CA -0.369 53.565 54.000 -0.111 0.000 0.990 282 D CB 2.690 43.338 40.800 -0.253 0.000 1.175 282 D HN 0.116 nan 8.370 nan 0.000 0.532 283 V N 1.410 121.319 119.914 -0.010 0.000 2.638 283 V HA 0.256 4.375 4.120 -0.001 0.000 0.306 283 V C -0.176 175.912 176.094 -0.009 0.000 1.052 283 V CA -0.961 61.334 62.300 -0.008 0.000 0.885 283 V CB 1.946 33.819 31.823 0.083 0.000 0.999 283 V HN 0.375 nan 8.190 nan 0.000 0.424 284 V N 5.741 125.636 119.914 -0.032 0.000 2.446 284 V HA 0.080 4.199 4.120 -0.001 0.000 0.276 284 V C 1.088 177.172 176.094 -0.016 0.000 1.030 284 V CA 0.587 62.870 62.300 -0.029 0.000 1.033 284 V CB 1.124 32.921 31.823 -0.042 0.000 0.993 284 V HN 0.866 nan 8.190 nan 0.000 0.477 285 V N 0.446 120.351 119.914 -0.016 0.000 3.661 285 V HA 0.273 4.392 4.120 -0.001 0.000 0.271 285 V C 0.579 176.652 176.094 -0.036 0.000 1.315 285 V CA 0.034 62.320 62.300 -0.022 0.000 1.072 285 V CB 0.021 31.838 31.823 -0.010 0.000 0.830 285 V HN 0.723 nan 8.190 nan 0.000 0.443 286 D N 2.229 122.610 120.400 -0.031 0.000 2.362 286 D HA 0.193 4.832 4.640 -0.001 0.000 0.242 286 D C 0.037 176.315 176.300 -0.035 0.000 1.132 286 D CA -0.181 53.799 54.000 -0.033 0.000 0.907 286 D CB 0.899 41.683 40.800 -0.028 0.000 1.195 286 D HN 0.204 nan 8.370 nan 0.000 0.429 287 K N 2.388 122.766 120.400 -0.037 0.000 2.715 287 K HA 0.063 4.382 4.320 -0.001 0.000 0.248 287 K C 0.319 176.905 176.600 -0.023 0.000 1.276 287 K CA -0.054 56.212 56.287 -0.034 0.000 1.209 287 K CB -0.090 32.386 32.500 -0.039 0.000 1.509 287 K HN 0.295 nan 8.250 nan 0.000 0.261 288 Q N -0.226 119.561 119.800 -0.021 0.000 2.306 288 Q HA 0.280 4.619 4.340 -0.001 0.000 0.269 288 Q C -1.673 174.314 176.000 -0.022 0.000 1.053 288 Q CA -2.178 53.612 55.803 -0.022 0.000 0.879 288 Q CB 0.851 29.573 28.738 -0.028 0.000 1.344 288 Q HN -0.061 nan 8.270 nan 0.000 0.464 289 P HA -0.157 nan 4.420 nan 0.000 0.217 289 P C 0.544 177.801 177.300 -0.072 0.000 1.148 289 P CA 1.398 64.470 63.100 -0.046 0.000 0.828 289 P CB 0.221 31.896 31.700 -0.041 0.000 0.783 290 N N -0.711 117.951 118.700 -0.063 0.000 2.322 290 N HA -0.038 4.701 4.740 -0.001 0.000 0.216 290 N C 0.126 175.603 175.510 -0.055 0.000 1.144 290 N CA -0.051 52.951 53.050 -0.080 0.000 0.830 290 N CB -0.781 37.662 38.487 -0.074 0.000 1.034 290 N HN 0.187 nan 8.380 nan 0.000 0.484 291 E N 0.347 120.538 120.200 -0.014 0.000 2.529 291 E HA 0.166 4.516 4.350 -0.001 0.000 0.259 291 E C 0.752 177.407 176.600 0.092 0.000 0.966 291 E CA 1.108 57.527 56.400 0.032 0.000 0.937 291 E CB -0.101 29.637 29.700 0.063 0.000 0.923 291 E HN 0.498 nan 8.360 nan 0.000 0.468 292 G N 2.553 111.380 108.800 0.045 0.000 2.199 292 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.254 292 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 292 G C 0.305 175.196 174.900 -0.016 0.000 0.982 292 G CA 0.076 45.211 45.100 0.057 0.000 0.632 292 G HN 0.909 nan 8.290 nan 0.000 0.529 293 A N 0.923 123.708 122.820 -0.058 0.000 2.511 293 A HA 0.579 4.898 4.320 -0.001 0.000 0.242 293 A C 0.985 178.506 177.584 -0.104 0.000 1.069 293 A CA 1.364 53.343 52.037 -0.097 0.000 0.763 293 A CB 0.084 19.022 19.000 -0.103 0.000 1.001 293 A HN 1.764 nan 8.150 nan 0.000 0.498 294 T N 0.364 114.832 114.554 -0.142 0.000 2.728 294 T HA 0.537 4.886 4.350 -0.001 0.000 0.296 294 T C -0.110 174.473 174.700 -0.197 0.000 0.940 294 T CA -0.127 61.844 62.100 -0.214 0.000 1.013 294 T CB 0.231 68.913 68.868 -0.311 0.000 0.912 294 T HN 1.561 nan 8.240 nan 0.000 0.484 295 V N 1.128 120.925 119.914 -0.195 0.000 2.769 295 V HA 0.668 4.787 4.120 -0.001 0.000 0.312 295 V C 0.170 176.143 176.094 -0.201 0.000 1.061 295 V CA -1.646 60.550 62.300 -0.173 0.000 0.931 295 V CB 1.690 33.428 31.823 -0.142 0.000 1.010 295 V HN 1.014 nan 8.190 nan 0.000 0.433 296 R N 1.448 121.842 120.500 -0.176 0.000 2.537 296 R HA 0.476 4.815 4.340 -0.001 0.000 0.280 296 R C -0.184 175.990 176.300 -0.210 0.000 1.058 296 R CA 0.451 56.443 56.100 -0.181 0.000 1.057 296 R CB 0.741 30.960 30.300 -0.136 0.000 0.973 296 R HN 1.060 nan 8.270 nan 0.000 0.438 297 T N 1.442 115.831 114.554 -0.275 0.000 2.861 297 T HA 0.193 4.542 4.350 -0.001 0.000 0.287 297 T C -0.437 174.128 174.700 -0.224 0.000 1.003 297 T CA -0.910 61.005 62.100 -0.308 0.000 0.977 297 T CB 1.123 69.667 68.868 -0.540 0.000 0.996 297 T HN 0.699 nan 8.240 nan 0.000 0.448 298 D N 2.780 123.092 120.400 -0.147 0.000 2.388 298 D HA 0.393 5.032 4.640 -0.001 0.000 0.221 298 D C 0.808 177.076 176.300 -0.053 0.000 1.133 298 D CA -0.414 53.536 54.000 -0.084 0.000 0.831 298 D CB 0.043 40.806 40.800 -0.062 0.000 0.962 298 D HN 0.625 nan 8.370 nan 0.000 0.502 299 A N 0.505 123.283 122.820 -0.069 0.000 2.511 299 A HA 0.428 4.747 4.320 -0.001 0.000 0.242 299 A C 0.865 178.486 177.584 0.061 0.000 1.069 299 A CA 0.123 52.160 52.037 -0.000 0.000 0.763 299 A CB -0.367 18.644 19.000 0.018 0.000 1.001 299 A HN 0.448 nan 8.150 nan 0.000 0.498 300 E N 1.471 121.701 120.200 0.050 0.000 2.414 300 E HA 0.266 4.615 4.350 -0.001 0.000 0.263 300 E C 0.486 177.131 176.600 0.075 0.000 1.000 300 E CA 0.390 56.820 56.400 0.051 0.000 0.914 300 E CB -0.730 28.988 29.700 0.030 0.000 0.948 300 E HN 0.921 nan 8.360 nan 0.000 0.444 301 N N -1.139 117.599 118.700 0.064 0.000 2.800 301 N HA -0.220 4.519 4.740 -0.001 0.000 0.250 301 N C -0.553 174.991 175.510 0.057 0.000 1.078 301 N CA 0.845 53.924 53.050 0.048 0.000 0.804 301 N CB -1.599 36.903 38.487 0.025 0.000 1.135 301 N HN 0.731 nan 8.380 nan 0.000 0.565 302 Y N 1.858 122.152 120.300 -0.010 0.000 2.442 302 Y HA 0.241 4.791 4.550 -0.001 0.000 0.330 302 Y C -1.846 174.046 175.900 -0.013 0.000 1.129 302 Y CA -1.515 56.580 58.100 -0.009 0.000 1.365 302 Y CB 0.683 39.133 38.460 -0.016 0.000 1.233 302 Y HN -0.025 nan 8.280 nan 0.000 0.529 303 P HA 0.087 nan 4.420 nan 0.000 0.268 303 P C -0.906 176.382 177.300 -0.020 0.000 1.205 303 P CA 0.067 63.067 63.100 -0.167 0.000 0.771 303 P CB 0.555 32.107 31.700 -0.247 0.000 0.858 304 L N 1.844 123.036 121.223 -0.052 0.000 2.399 304 L HA 0.410 4.749 4.340 -0.001 0.000 0.266 304 L C 0.647 177.402 176.870 -0.192 0.000 1.114 304 L CA -0.053 54.695 54.840 -0.153 0.000 0.804 304 L CB 0.764 42.627 42.059 -0.326 0.000 1.146 304 L HN 0.318 nan 8.230 nan 0.000 0.451 305 T N 1.393 115.811 114.554 -0.227 0.000 2.841 305 T HA 0.478 4.827 4.350 -0.001 0.000 0.283 305 T C -0.645 173.859 174.700 -0.326 0.000 1.000 305 T CA -0.329 61.703 62.100 -0.114 0.000 0.977 305 T CB 0.930 69.882 68.868 0.141 0.000 0.979 305 T HN 0.095 nan 8.240 nan 0.000 0.446 306 F N 2.404 122.371 119.950 0.029 0.000 2.368 306 F HA 0.385 4.912 4.527 0.001 0.000 0.362 306 F C 0.345 176.083 175.800 -0.103 0.000 1.137 306 F CA -0.817 57.166 58.000 -0.029 0.000 1.161 306 F CB 0.444 39.432 39.000 -0.020 0.000 1.265 306 F HN 0.163 nan 8.300 nan 0.000 0.530 307 V N 3.932 123.830 119.914 -0.028 0.000 2.461 307 V HA 0.490 4.609 4.120 -0.001 0.000 0.275 307 V C 0.626 176.593 176.094 -0.212 0.000 1.047 307 V CA -1.064 61.160 62.300 -0.128 0.000 0.955 307 V CB 0.780 32.532 31.823 -0.117 0.000 0.988 307 V HN 0.823 nan 8.190 nan 0.000 0.471 308 A N 6.477 129.027 122.820 -0.449 0.000 2.498 308 A HA 0.596 4.915 4.320 -0.001 0.000 0.239 308 A C 0.428 177.834 177.584 -0.296 0.000 1.068 308 A CA -0.068 51.625 52.037 -0.573 0.000 0.766 308 A CB 0.151 18.318 19.000 -1.389 0.000 1.003 308 A HN 1.052 nan 8.150 nan 0.000 0.497 309 R N 0.990 121.384 120.500 -0.177 0.000 2.740 309 R HA 0.585 4.924 4.340 -0.001 0.000 0.273 309 R C -0.392 175.889 176.300 -0.031 0.000 0.998 309 R CA -0.702 55.347 56.100 -0.085 0.000 0.900 309 R CB 0.508 30.774 30.300 -0.058 0.000 1.223 309 R HN 0.566 nan 8.270 nan 0.000 0.466 310 N N 1.346 120.043 118.700 -0.006 0.000 2.650 310 N HA -0.106 4.633 4.740 -0.001 0.000 0.272 310 N C -2.256 173.286 175.510 0.053 0.000 1.058 310 N CA 0.502 53.566 53.050 0.022 0.000 0.765 310 N CB -0.169 38.327 38.487 0.016 0.000 0.902 310 N HN 0.640 nan 8.380 nan 0.000 0.551 311 P HA 0.082 nan 4.420 nan 0.000 0.271 311 P C -0.530 176.858 177.300 0.147 0.000 1.218 311 P CA 0.194 63.381 63.100 0.145 0.000 0.780 311 P CB 0.584 32.386 31.700 0.170 0.000 0.901 312 E N 1.643 121.956 120.200 0.189 0.000 1.814 312 E HA 0.158 4.507 4.350 -0.001 0.000 0.264 312 E C 1.261 178.039 176.600 0.297 0.000 1.179 312 E CA -0.168 56.355 56.400 0.205 0.000 0.972 312 E CB 0.287 30.086 29.700 0.166 0.000 1.077 312 E HN 0.423 nan 8.360 nan 0.000 0.417 313 A N 3.216 126.168 122.820 0.221 0.000 1.877 313 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 313 A C 2.067 179.778 177.584 0.213 0.000 1.186 313 A CA 1.698 53.878 52.037 0.238 0.000 0.620 313 A CB -0.203 18.884 19.000 0.145 0.000 0.822 313 A HN 0.569 nan 8.150 nan 0.000 0.443 314 E N -1.429 118.863 120.200 0.155 0.000 2.077 314 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 314 E C 1.773 178.451 176.600 0.131 0.000 0.989 314 E CA 1.312 57.773 56.400 0.101 0.000 0.800 314 E CB -0.279 29.477 29.700 0.094 0.000 0.746 314 E HN 0.586 nan 8.360 nan 0.000 0.452 315 F N 0.624 120.618 119.950 0.073 0.000 2.102 315 F HA -0.197 4.328 4.527 -0.003 0.000 0.298 315 F C 1.914 177.775 175.800 0.102 0.000 1.105 315 F CA 1.710 59.755 58.000 0.076 0.000 1.239 315 F CB -0.534 38.521 39.000 0.092 0.000 0.991 315 F HN 0.168 nan 8.300 nan 0.000 0.474 316 F N 0.922 120.918 119.950 0.077 0.000 2.102 316 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 316 F C 1.855 177.614 175.800 -0.068 0.000 1.105 316 F CA 1.860 59.849 58.000 -0.017 0.000 1.239 316 F CB -0.912 38.142 39.000 0.090 0.000 0.991 316 F HN -0.003 nan 8.300 nan 0.000 0.474 317 L N 0.078 121.025 121.223 -0.461 0.000 2.083 317 L HA -0.211 4.128 4.340 -0.001 0.000 0.209 317 L C 2.188 178.905 176.870 -0.256 0.000 1.083 317 L CA 1.466 55.948 54.840 -0.597 0.000 0.752 317 L CB -0.891 40.831 42.059 -0.562 0.000 0.899 317 L HN 0.109 nan 8.230 nan 0.000 0.433 318 D N -0.346 119.935 120.400 -0.200 0.000 2.117 318 D HA -0.218 4.421 4.640 -0.001 0.000 0.198 318 D C 2.143 178.296 176.300 -0.246 0.000 0.982 318 D CA 1.140 55.037 54.000 -0.171 0.000 0.828 318 D CB -0.127 40.589 40.800 -0.139 0.000 0.967 318 D HN 0.254 nan 8.370 nan 0.000 0.464 319 M N 0.139 119.524 119.600 -0.358 0.000 2.108 319 M HA -0.188 4.291 4.480 -0.001 0.000 0.261 319 M C 1.993 178.159 176.300 -0.223 0.000 1.066 319 M CA 1.232 56.332 55.300 -0.333 0.000 1.107 319 M CB -0.007 32.363 32.600 -0.384 0.000 1.356 319 M HN 0.060 nan 8.290 nan 0.000 0.406 320 L N 0.665 121.737 121.223 -0.252 0.000 2.056 320 L HA -0.150 4.189 4.340 -0.001 0.000 0.207 320 L C 2.078 178.926 176.870 -0.037 0.000 1.078 320 L CA 1.553 56.317 54.840 -0.126 0.000 0.749 320 L CB -1.059 40.905 42.059 -0.158 0.000 0.901 320 L HN 0.330 nan 8.230 nan 0.000 0.433 321 L N -0.015 121.144 121.223 -0.107 0.000 2.046 321 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 321 L C 2.809 179.539 176.870 -0.234 0.000 1.077 321 L CA 1.900 56.574 54.840 -0.276 0.000 0.747 321 L CB -0.972 40.877 42.059 -0.350 0.000 0.896 321 L HN 0.414 nan 8.230 nan 0.000 0.432 322 R N -1.430 118.947 120.500 -0.204 0.000 2.073 322 R HA -0.095 4.244 4.340 -0.001 0.000 0.229 322 R C 2.208 178.390 176.300 -0.196 0.000 1.120 322 R CA 1.431 57.406 56.100 -0.209 0.000 0.967 322 R CB -0.088 30.105 30.300 -0.178 0.000 0.862 322 R HN 0.304 nan 8.270 nan 0.000 0.436 323 S N 0.599 116.211 115.700 -0.147 0.000 2.383 323 S HA -0.107 4.362 4.470 -0.001 0.000 0.229 323 S C 1.745 176.277 174.600 -0.113 0.000 1.030 323 S CA 1.201 59.333 58.200 -0.113 0.000 1.002 323 S CB -0.107 63.045 63.200 -0.080 0.000 0.829 323 S HN 0.549 nan 8.310 nan 0.000 0.467 324 A N 0.996 123.761 122.820 -0.092 0.000 2.239 324 A HA 0.063 4.382 4.320 -0.001 0.000 0.209 324 A C 1.695 179.165 177.584 -0.190 0.000 1.171 324 A CA 0.408 52.412 52.037 -0.055 0.000 0.768 324 A CB -0.229 18.857 19.000 0.143 0.000 0.790 324 A HN 0.394 nan 8.150 nan 0.000 0.478 325 R N -0.920 119.342 120.500 -0.397 0.000 2.393 325 R HA 0.280 4.619 4.340 -0.001 0.000 0.244 325 R C 1.779 177.792 176.300 -0.479 0.000 0.920 325 R CA 0.527 56.073 56.100 -0.925 0.000 1.076 325 R CB 0.058 29.648 30.300 -1.183 0.000 1.119 325 R HN 0.409 nan 8.270 nan 0.000 0.524 326 A N 1.108 123.816 122.820 -0.187 0.000 1.972 326 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 326 A C 1.217 178.830 177.584 0.049 0.000 1.169 326 A CA 1.239 53.241 52.037 -0.057 0.000 0.635 326 A CB -0.321 18.654 19.000 -0.041 0.000 0.810 326 A HN 0.585 nan 8.150 nan 0.000 0.446 327 C N 0.000 119.371 119.300 0.118 0.000 2.653 327 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 327 C CA 0.000 59.137 59.018 0.199 0.000 1.963 327 C CB 0.000 27.789 27.740 0.082 0.000 2.134 327 C HN 0.000 nan 8.230 nan 0.000 0.568