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 1a4u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLTNKNVIF VAALGGIGLD TSRELVKRNL KNFVILDRVE NPTALAELKA DATA SEQUENCE INPKVNITFH TYDVTVPVAE SKKLLKKIFD QLKTVDILIN GAGILDDHQI DATA SEQUENCE ERTIAINFTG LVNTTTAILD FWDKRKGGPG GIIANICSVT GFNAIHQVPV DATA SEQUENCE YSASKAAVVS FTNSLAKLAP ITGVTAYSIN PGITRTPLVH TFNSWLDVEP DATA SEQUENCE RVAELLLSHP TQTSEQCGQN FVKAIEANKN GAIWKLDLGT LEAIEWTKHW DATA SEQUENCE DSHI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 D N 4.247 124.648 120.400 0.002 0.000 2.295 2 D HA 0.335 5.023 4.640 0.080 0.000 0.248 2 D C 0.296 176.599 176.300 0.004 0.000 1.154 2 D CA -0.079 53.920 54.000 -0.000 0.000 0.857 2 D CB 0.975 41.774 40.800 -0.001 0.000 1.117 2 D HN 0.840 nan 8.370 nan 0.000 0.468 3 L N 2.604 123.827 121.223 0.001 0.000 2.599 3 L HA 0.050 4.439 4.340 0.080 0.000 0.230 3 L C 0.803 177.674 176.870 0.002 0.000 1.141 3 L CA 0.269 55.112 54.840 0.005 0.000 0.877 3 L CB -0.323 41.734 42.059 -0.004 0.000 1.009 3 L HN 0.367 nan 8.230 nan 0.000 0.447 4 T N 1.043 115.596 114.554 -0.001 0.000 2.871 4 T HA -0.023 4.375 4.350 0.080 0.000 0.296 4 T C 0.756 175.460 174.700 0.006 0.000 0.998 4 T CA 0.285 62.384 62.100 -0.001 0.000 1.162 4 T CB 0.031 68.898 68.868 -0.002 0.000 0.947 4 T HN 0.431 nan 8.240 nan 0.000 0.536 5 N N 0.297 119.002 118.700 0.009 0.000 2.741 5 N HA -0.154 4.634 4.740 0.080 0.000 0.251 5 N C -0.406 175.118 175.510 0.023 0.000 1.112 5 N CA 0.528 53.587 53.050 0.016 0.000 0.750 5 N CB -0.330 38.165 38.487 0.013 0.000 1.119 5 N HN 0.347 nan 8.380 nan 0.000 0.561 6 K N 1.027 121.443 120.400 0.027 0.000 2.098 6 K HA 0.324 4.692 4.320 0.080 0.000 0.261 6 K C 0.024 176.658 176.600 0.056 0.000 0.987 6 K CA -0.365 55.946 56.287 0.040 0.000 0.916 6 K CB 0.564 33.089 32.500 0.042 0.000 1.039 6 K HN 0.080 nan 8.250 nan 0.000 0.455 7 N N 0.873 119.609 118.700 0.060 0.000 2.425 7 N HA 0.293 5.082 4.740 0.080 0.000 0.268 7 N C -0.993 174.571 175.510 0.090 0.000 0.991 7 N CA -0.376 52.709 53.050 0.059 0.000 0.931 7 N CB 1.333 39.826 38.487 0.010 0.000 1.130 7 N HN 0.090 nan 8.380 nan 0.000 0.493 8 V N 3.294 123.294 119.914 0.144 0.000 2.680 8 V HA 0.531 4.700 4.120 0.080 0.000 0.309 8 V C 0.074 176.254 176.094 0.144 0.000 1.052 8 V CA -0.750 61.666 62.300 0.192 0.000 0.908 8 V CB 2.130 34.138 31.823 0.308 0.000 1.001 8 V HN 0.465 nan 8.190 nan 0.000 0.431 9 I N 4.449 125.063 120.570 0.073 0.000 2.378 9 I HA 0.448 4.666 4.170 0.080 0.000 0.291 9 I C -1.354 174.812 176.117 0.083 0.000 0.992 9 I CA -0.410 60.875 61.300 -0.024 0.000 1.154 9 I CB 1.717 39.640 38.000 -0.129 0.000 1.315 9 I HN 0.470 nan 8.210 nan 0.000 0.448 10 F N 7.444 127.311 119.950 -0.137 0.000 2.496 10 F HA 0.452 5.024 4.527 0.075 0.000 0.341 10 F C -0.552 175.212 175.800 -0.060 0.000 1.134 10 F CA -1.104 56.871 58.000 -0.040 0.000 0.968 10 F CB 1.321 40.327 39.000 0.011 0.000 1.205 10 F HN -0.014 nan 8.300 nan 0.000 0.436 11 V N 6.586 126.789 119.914 0.483 0.000 2.455 11 V HA 0.507 4.675 4.120 0.080 0.000 0.273 11 V C 0.646 176.963 176.094 0.371 0.000 1.045 11 V CA 0.187 62.680 62.300 0.323 0.000 0.976 11 V CB 0.507 32.497 31.823 0.279 0.000 0.993 11 V HN 1.130 nan 8.190 nan 0.000 0.475 12 A N 4.376 127.294 122.820 0.162 0.000 3.002 12 A HA -0.098 4.270 4.320 0.080 0.000 0.272 12 A C 1.520 178.997 177.584 -0.178 0.000 1.421 12 A CA 0.772 52.852 52.037 0.072 0.000 0.766 12 A CB -1.670 17.425 19.000 0.158 0.000 1.034 12 A HN 1.734 nan 8.150 nan 0.000 0.541 13 A N -0.735 121.774 122.820 -0.519 0.000 2.014 13 A HA 0.273 4.641 4.320 0.080 0.000 0.218 13 A C 1.615 178.917 177.584 -0.470 0.000 1.163 13 A CA 1.523 52.881 52.037 -1.132 0.000 0.652 13 A CB -0.278 18.116 19.000 -1.009 0.000 0.808 13 A HN 1.151 nan 8.150 nan 0.000 0.449 14 L N -0.360 120.743 121.223 -0.200 0.000 2.627 14 L HA 0.232 4.620 4.340 0.080 0.000 0.232 14 L C 1.010 177.851 176.870 -0.048 0.000 1.150 14 L CA -0.041 54.747 54.840 -0.087 0.000 0.917 14 L CB -0.378 41.666 42.059 -0.026 0.000 1.104 14 L HN 0.369 nan 8.230 nan 0.000 0.445 15 G N -1.334 107.439 108.800 -0.046 0.000 2.481 15 G HA2 0.533 4.541 3.960 0.080 0.000 0.315 15 G HA3 0.533 4.541 3.960 0.080 0.000 0.315 15 G C 0.407 175.329 174.900 0.036 0.000 1.231 15 G CA 0.083 45.189 45.100 0.010 0.000 0.968 15 G HN 0.188 nan 8.290 nan 0.000 0.482 16 G N 1.363 110.195 108.800 0.053 0.000 2.684 16 G HA2 -0.286 3.722 3.960 0.080 0.000 0.332 16 G HA3 -0.286 3.722 3.960 0.080 0.000 0.332 16 G C 1.415 176.365 174.900 0.084 0.000 1.306 16 G CA 1.317 46.463 45.100 0.076 0.000 1.002 16 G HN 1.632 nan 8.290 nan 0.000 0.545 17 I N 1.151 121.797 120.570 0.126 0.000 2.916 17 I HA 0.086 4.304 4.170 0.080 0.000 0.267 17 I C 2.348 178.553 176.117 0.147 0.000 1.263 17 I CA 2.558 63.949 61.300 0.153 0.000 1.471 17 I CB -2.024 36.111 38.000 0.225 0.000 1.089 17 I HN 0.674 nan 8.210 nan 0.000 0.468 18 G N 1.768 110.645 108.800 0.128 0.000 2.422 18 G HA2 -0.244 3.764 3.960 0.080 0.000 0.218 18 G HA3 -0.244 3.764 3.960 0.080 0.000 0.218 18 G C 1.584 176.426 174.900 -0.097 0.000 1.146 18 G CA 0.905 46.029 45.100 0.039 0.000 0.769 18 G HN 0.453 nan 8.290 nan 0.000 0.547 19 L N 0.686 121.878 121.223 -0.051 0.000 2.027 19 L HA 0.051 4.439 4.340 0.080 0.000 0.206 19 L C 2.027 178.885 176.870 -0.019 0.000 1.074 19 L CA 1.949 56.762 54.840 -0.045 0.000 0.745 19 L CB -0.481 41.566 42.059 -0.021 0.000 0.898 19 L HN 0.088 nan 8.230 nan 0.000 0.433 20 D N -1.389 119.015 120.400 0.006 0.000 2.219 20 D HA -0.127 4.562 4.640 0.080 0.000 0.205 20 D C 1.817 178.115 176.300 -0.004 0.000 0.970 20 D CA 1.549 55.556 54.000 0.011 0.000 0.851 20 D CB 0.319 41.141 40.800 0.037 0.000 0.943 20 D HN 0.408 nan 8.370 nan 0.000 0.488 21 T N -0.186 114.358 114.554 -0.018 0.000 2.857 21 T HA -0.056 4.343 4.350 0.080 0.000 0.266 21 T C 2.185 176.841 174.700 -0.073 0.000 1.048 21 T CA 0.712 62.746 62.100 -0.109 0.000 1.139 21 T CB 0.024 68.680 68.868 -0.354 0.000 0.874 21 T HN -0.009 nan 8.240 nan 0.000 0.455 22 S N 1.136 116.828 115.700 -0.014 0.000 2.368 22 S HA -0.043 4.475 4.470 0.080 0.000 0.225 22 S C 2.185 176.717 174.600 -0.114 0.000 1.030 22 S CA 0.868 59.057 58.200 -0.019 0.000 0.999 22 S CB -0.151 63.087 63.200 0.063 0.000 0.844 22 S HN 0.433 nan 8.310 nan 0.000 0.459 23 R N 1.014 121.476 120.500 -0.064 0.000 2.091 23 R HA -0.060 4.328 4.340 0.080 0.000 0.238 23 R C 2.203 178.454 176.300 -0.083 0.000 1.136 23 R CA 1.184 57.246 56.100 -0.062 0.000 0.959 23 R CB -0.219 30.061 30.300 -0.033 0.000 0.856 23 R HN 0.322 nan 8.270 nan 0.000 0.437 24 E N 0.717 120.870 120.200 -0.077 0.000 2.107 24 E HA -0.099 4.299 4.350 0.080 0.000 0.191 24 E C 2.137 178.671 176.600 -0.111 0.000 0.982 24 E CA 0.736 57.092 56.400 -0.073 0.000 0.809 24 E CB -0.066 29.607 29.700 -0.045 0.000 0.756 24 E HN 0.340 nan 8.360 nan 0.000 0.459 25 L N 0.796 121.918 121.223 -0.168 0.000 2.017 25 L HA -0.159 4.229 4.340 0.080 0.000 0.208 25 L C 2.587 179.285 176.870 -0.286 0.000 1.073 25 L CA 1.255 55.955 54.840 -0.235 0.000 0.745 25 L CB -0.605 41.252 42.059 -0.336 0.000 0.894 25 L HN 0.073 nan 8.230 nan 0.000 0.432 26 V N -3.062 116.642 119.914 -0.350 0.000 2.720 26 V HA -0.241 3.927 4.120 0.080 0.000 0.256 26 V C 2.086 178.094 176.094 -0.144 0.000 1.082 26 V CA 1.498 63.632 62.300 -0.277 0.000 1.101 26 V CB -0.870 30.822 31.823 -0.218 0.000 0.693 26 V HN 0.406 nan 8.190 nan 0.000 0.479 27 K N 0.077 120.407 120.400 -0.116 0.000 2.365 27 K HA 0.032 4.400 4.320 0.080 0.000 0.199 27 K C 1.950 178.512 176.600 -0.063 0.000 1.045 27 K CA 0.600 56.843 56.287 -0.073 0.000 0.962 27 K CB -0.096 32.369 32.500 -0.058 0.000 0.759 27 K HN 0.298 nan 8.250 nan 0.000 0.469 28 R N 1.154 121.607 120.500 -0.078 0.000 2.319 28 R HA 0.088 4.476 4.340 0.080 0.000 0.204 28 R C -0.433 175.840 176.300 -0.045 0.000 0.954 28 R CA 0.096 56.162 56.100 -0.057 0.000 1.066 28 R CB -0.398 29.867 30.300 -0.059 0.000 0.991 28 R HN 0.161 nan 8.270 nan 0.000 0.486 29 N N 0.516 119.188 118.700 -0.047 0.000 2.746 29 N HA -0.198 4.590 4.740 0.080 0.000 0.250 29 N C -0.932 174.567 175.510 -0.020 0.000 1.055 29 N CA 0.677 53.710 53.050 -0.029 0.000 0.699 29 N CB -1.329 37.148 38.487 -0.018 0.000 0.919 29 N HN 0.245 nan 8.380 nan 0.000 0.548 30 L N 0.154 121.360 121.223 -0.029 0.000 2.464 30 L HA 0.130 4.518 4.340 0.080 0.000 0.264 30 L C 1.956 178.840 176.870 0.024 0.000 1.199 30 L CA -0.006 54.834 54.840 0.000 0.000 0.818 30 L CB 0.585 42.643 42.059 -0.001 0.000 1.102 30 L HN 0.162 nan 8.230 nan 0.000 0.473 31 K N 0.911 121.334 120.400 0.037 0.000 2.044 31 K HA 0.054 4.422 4.320 0.080 0.000 0.204 31 K C 0.150 176.784 176.600 0.057 0.000 1.045 31 K CA 0.835 57.144 56.287 0.038 0.000 0.951 31 K CB 0.341 32.860 32.500 0.031 0.000 0.738 31 K HN 0.599 nan 8.250 nan 0.000 0.443 32 N N -0.187 118.559 118.700 0.077 0.000 2.295 32 N HA 0.147 4.935 4.740 0.080 0.000 0.293 32 N C -1.932 173.696 175.510 0.198 0.000 1.040 32 N CA -0.450 52.661 53.050 0.101 0.000 0.840 32 N CB 1.690 40.204 38.487 0.045 0.000 1.468 32 N HN -0.035 nan 8.380 nan 0.000 0.478 33 F N 2.782 122.743 119.950 0.019 0.000 2.434 33 F HA 0.391 4.965 4.527 0.078 0.000 0.355 33 F C -0.998 174.828 175.800 0.043 0.000 1.115 33 F CA -0.863 57.160 58.000 0.039 0.000 1.010 33 F CB 0.756 39.783 39.000 0.046 0.000 1.234 33 F HN 0.066 nan 8.300 nan 0.000 0.439 34 V N 7.762 127.543 119.914 -0.221 0.000 2.350 34 V HA 0.367 4.535 4.120 0.080 0.000 0.276 34 V C 0.232 176.081 176.094 -0.408 0.000 1.028 34 V CA -0.560 61.596 62.300 -0.241 0.000 0.860 34 V CB 1.174 32.913 31.823 -0.141 0.000 0.990 34 V HN 0.533 nan 8.190 nan 0.000 0.453 35 I N 6.227 126.570 120.570 -0.379 0.000 2.321 35 I HA 0.409 4.627 4.170 0.080 0.000 0.291 35 I C -0.430 175.502 176.117 -0.309 0.000 0.998 35 I CA -0.225 60.872 61.300 -0.338 0.000 1.227 35 I CB 1.237 39.115 38.000 -0.203 0.000 1.368 35 I HN 0.360 nan 8.210 nan 0.000 0.466 36 L N 6.263 127.351 121.223 -0.226 0.000 2.316 36 L HA 0.579 4.968 4.340 0.080 0.000 0.280 36 L C -0.859 175.981 176.870 -0.051 0.000 1.006 36 L CA -0.340 54.368 54.840 -0.219 0.000 0.836 36 L CB 1.216 43.163 42.059 -0.186 0.000 1.221 36 L HN 0.549 nan 8.230 nan 0.000 0.418 37 D N 0.995 121.313 120.400 -0.138 0.000 2.570 37 D HA 0.276 4.965 4.640 0.080 0.000 0.244 37 D C 0.479 176.847 176.300 0.113 0.000 1.178 37 D CA -0.644 53.406 54.000 0.082 0.000 0.881 37 D CB 2.846 43.788 40.800 0.237 0.000 1.453 37 D HN 0.305 nan 8.370 nan 0.000 0.447 38 R N 0.127 120.694 120.500 0.112 0.000 2.070 38 R HA 0.007 4.395 4.340 0.080 0.000 0.233 38 R C 0.222 176.622 176.300 0.166 0.000 1.137 38 R CA 1.182 57.337 56.100 0.091 0.000 0.945 38 R CB 0.185 30.513 30.300 0.047 0.000 0.845 38 R HN 0.226 nan 8.270 nan 0.000 0.430 39 V N 0.739 120.773 119.914 0.200 0.000 2.735 39 V HA 0.187 4.355 4.120 0.080 0.000 0.310 39 V C -0.493 175.691 176.094 0.151 0.000 1.061 39 V CA -1.001 61.404 62.300 0.176 0.000 0.913 39 V CB 1.706 33.571 31.823 0.068 0.000 1.005 39 V HN 0.213 nan 8.190 nan 0.000 0.428 40 E N 3.085 123.243 120.200 -0.069 0.000 2.373 40 E HA 0.070 4.468 4.350 0.080 0.000 0.267 40 E C -0.628 175.766 176.600 -0.344 0.000 1.032 40 E CA -0.190 55.812 56.400 -0.663 0.000 0.889 40 E CB 0.626 29.804 29.700 -0.870 0.000 0.984 40 E HN 0.663 nan 8.360 nan 0.000 0.425 41 N N 5.989 124.479 118.700 -0.349 0.000 2.706 41 N HA 0.176 4.964 4.740 0.080 0.000 0.240 41 N C -2.066 173.323 175.510 -0.202 0.000 1.039 41 N CA -2.176 50.761 53.050 -0.188 0.000 0.888 41 N CB 1.292 39.712 38.487 -0.111 0.000 1.128 41 N HN 0.285 nan 8.380 nan 0.000 0.512 42 P HA -0.138 nan 4.420 nan 0.000 0.216 42 P C 1.040 178.280 177.300 -0.100 0.000 1.153 42 P CA 1.511 64.522 63.100 -0.148 0.000 0.858 42 P CB 0.237 31.867 31.700 -0.116 0.000 0.789 43 T N 0.324 114.831 114.554 -0.078 0.000 2.674 43 T HA -0.096 4.302 4.350 0.080 0.000 0.265 43 T C 2.130 176.801 174.700 -0.049 0.000 1.039 43 T CA 1.874 63.942 62.100 -0.054 0.000 1.150 43 T CB -0.975 67.868 68.868 -0.042 0.000 0.864 43 T HN 0.109 nan 8.240 nan 0.000 0.427 44 A N 1.088 123.875 122.820 -0.056 0.000 1.902 44 A HA -0.009 4.360 4.320 0.080 0.000 0.217 44 A C 2.259 179.820 177.584 -0.038 0.000 1.181 44 A CA 1.215 53.226 52.037 -0.043 0.000 0.623 44 A CB -0.860 18.112 19.000 -0.046 0.000 0.818 44 A HN 0.365 nan 8.150 nan 0.000 0.443 45 L N -0.312 120.870 121.223 -0.068 0.000 2.046 45 L HA -0.091 4.297 4.340 0.080 0.000 0.208 45 L C 2.802 179.654 176.870 -0.029 0.000 1.077 45 L CA 2.078 56.885 54.840 -0.055 0.000 0.747 45 L CB -0.753 41.230 42.059 -0.126 0.000 0.896 45 L HN 0.369 nan 8.230 nan 0.000 0.432 46 A N -1.142 121.653 122.820 -0.042 0.000 1.902 46 A HA -0.266 4.102 4.320 0.080 0.000 0.217 46 A C 2.324 179.898 177.584 -0.015 0.000 1.181 46 A CA 1.792 53.812 52.037 -0.028 0.000 0.623 46 A CB -0.669 18.310 19.000 -0.035 0.000 0.818 46 A HN 0.585 nan 8.150 nan 0.000 0.443 47 E N -0.119 120.072 120.200 -0.016 0.000 2.077 47 E HA -0.158 4.240 4.350 0.080 0.000 0.193 47 E C 1.965 178.564 176.600 -0.002 0.000 0.989 47 E CA 1.038 57.432 56.400 -0.010 0.000 0.800 47 E CB -0.203 29.489 29.700 -0.012 0.000 0.746 47 E HN 0.625 nan 8.360 nan 0.000 0.452 48 L N 0.557 121.786 121.223 0.010 0.000 2.017 48 L HA -0.200 4.188 4.340 0.080 0.000 0.208 48 L C 2.698 179.583 176.870 0.025 0.000 1.073 48 L CA 1.436 56.293 54.840 0.027 0.000 0.745 48 L CB -0.350 41.758 42.059 0.082 0.000 0.894 48 L HN 0.101 nan 8.230 nan 0.000 0.432 49 K N -0.152 120.265 120.400 0.028 0.000 2.097 49 K HA -0.146 4.222 4.320 0.080 0.000 0.206 49 K C 2.141 178.746 176.600 0.008 0.000 1.049 49 K CA 1.310 57.611 56.287 0.024 0.000 0.933 49 K CB -0.189 32.322 32.500 0.017 0.000 0.717 49 K HN 0.289 nan 8.250 nan 0.000 0.442 50 A N 1.130 123.950 122.820 0.001 0.000 2.015 50 A HA -0.106 4.262 4.320 0.080 0.000 0.219 50 A C 2.002 179.582 177.584 -0.006 0.000 1.163 50 A CA 1.066 53.100 52.037 -0.004 0.000 0.646 50 A CB -0.457 18.539 19.000 -0.007 0.000 0.806 50 A HN 0.172 nan 8.150 nan 0.000 0.448 51 I N -0.892 119.673 120.570 -0.008 0.000 2.252 51 I HA -0.125 4.093 4.170 0.080 0.000 0.245 51 I C 0.676 176.782 176.117 -0.017 0.000 1.102 51 I CA 1.009 62.300 61.300 -0.015 0.000 1.385 51 I CB -0.016 37.970 38.000 -0.024 0.000 1.064 51 I HN 0.291 nan 8.210 nan 0.000 0.414 52 N N 0.131 118.823 118.700 -0.015 0.000 2.685 52 N HA 0.160 4.948 4.740 0.080 0.000 0.252 52 N C -2.078 173.431 175.510 -0.002 0.000 1.261 52 N CA -1.531 51.511 53.050 -0.014 0.000 0.768 52 N CB 1.044 39.514 38.487 -0.028 0.000 1.304 52 N HN -0.138 nan 8.380 nan 0.000 0.536 53 P HA -0.153 nan 4.420 nan 0.000 0.223 53 P C 1.068 178.374 177.300 0.009 0.000 1.144 53 P CA 0.849 63.953 63.100 0.006 0.000 0.783 53 P CB 0.616 32.318 31.700 0.003 0.000 0.771 54 K N 0.317 120.720 120.400 0.005 0.000 2.148 54 K HA -0.015 4.353 4.320 0.080 0.000 0.204 54 K C 0.391 176.999 176.600 0.014 0.000 1.050 54 K CA 0.540 56.831 56.287 0.007 0.000 0.942 54 K CB -0.053 32.447 32.500 0.001 0.000 0.724 54 K HN -0.053 nan 8.250 nan 0.000 0.446 55 V N 2.785 122.710 119.914 0.018 0.000 2.530 55 V HA 0.001 4.169 4.120 0.080 0.000 0.282 55 V C -0.113 176.015 176.094 0.058 0.000 1.048 55 V CA -0.707 61.615 62.300 0.036 0.000 0.997 55 V CB 1.020 32.861 31.823 0.030 0.000 0.987 55 V HN 0.273 nan 8.190 nan 0.000 0.477 56 N N 5.042 123.782 118.700 0.066 0.000 2.402 56 N HA 0.283 5.071 4.740 0.080 0.000 0.252 56 N C -0.728 174.840 175.510 0.098 0.000 1.118 56 N CA -0.007 53.081 53.050 0.063 0.000 0.945 56 N CB 0.196 38.711 38.487 0.046 0.000 1.147 56 N HN 0.601 nan 8.380 nan 0.000 0.495 57 I N 2.600 123.228 120.570 0.097 0.000 2.321 57 I HA 0.253 4.472 4.170 0.080 0.000 0.291 57 I C 0.238 176.385 176.117 0.051 0.000 0.998 57 I CA -0.606 60.767 61.300 0.122 0.000 1.227 57 I CB 1.328 39.425 38.000 0.162 0.000 1.368 57 I HN 0.471 nan 8.210 nan 0.000 0.466 58 T N 2.903 117.465 114.554 0.012 0.000 2.887 58 T HA 0.608 5.007 4.350 0.080 0.000 0.288 58 T C -0.867 173.802 174.700 -0.052 0.000 1.021 58 T CA -0.716 61.360 62.100 -0.040 0.000 1.000 58 T CB 2.148 70.983 68.868 -0.055 0.000 1.034 58 T HN 0.298 nan 8.240 nan 0.000 0.467 59 F N 2.274 122.062 119.950 -0.270 0.000 2.520 59 F HA 0.602 5.176 4.527 0.079 0.000 0.322 59 F C -0.695 174.879 175.800 -0.375 0.000 1.103 59 F CA -0.674 57.187 58.000 -0.231 0.000 0.926 59 F CB 1.479 40.388 39.000 -0.153 0.000 1.154 59 F HN 0.701 nan 8.300 nan 0.000 0.453 60 H N 3.361 121.910 119.070 -0.868 0.000 2.667 60 H HA 0.222 4.826 4.556 0.080 0.000 0.353 60 H C -0.617 174.227 175.328 -0.807 0.000 1.072 60 H CA -0.770 54.933 56.048 -0.576 0.000 1.214 60 H CB 2.126 31.675 29.762 -0.355 0.000 1.600 60 H HN 0.509 nan 8.280 nan 0.000 0.527 61 T N 3.226 117.623 114.554 -0.261 0.000 2.888 61 T HA 0.086 4.485 4.350 0.080 0.000 0.301 61 T C -0.656 174.065 174.700 0.035 0.000 1.001 61 T CA 0.548 62.597 62.100 -0.085 0.000 1.147 61 T CB -0.271 68.656 68.868 0.098 0.000 0.931 61 T HN 0.356 nan 8.240 nan 0.000 0.541 62 Y N 2.783 123.006 120.300 -0.129 0.000 2.399 62 Y HA 0.358 4.955 4.550 0.080 0.000 0.327 62 Y C -1.537 174.339 175.900 -0.041 0.000 1.111 62 Y CA -1.729 56.318 58.100 -0.088 0.000 1.047 62 Y CB 1.562 39.948 38.460 -0.124 0.000 1.259 62 Y HN 0.510 nan 8.280 nan 0.000 0.434 63 D N 4.964 125.094 120.400 -0.451 0.000 2.441 63 D HA 0.229 4.917 4.640 0.080 0.000 0.231 63 D C 1.017 176.879 176.300 -0.729 0.000 1.073 63 D CA -0.214 53.531 54.000 -0.424 0.000 0.850 63 D CB 1.608 42.288 40.800 -0.199 0.000 1.062 63 D HN 0.493 nan 8.370 nan 0.000 0.524 64 V N 2.148 121.661 119.914 -0.667 0.000 2.828 64 V HA -0.166 4.003 4.120 0.080 0.000 0.260 64 V C 1.748 177.674 176.094 -0.280 0.000 1.101 64 V CA 2.085 64.072 62.300 -0.522 0.000 1.123 64 V CB -1.674 30.020 31.823 -0.214 0.000 0.704 64 V HN 0.670 nan 8.190 nan 0.000 0.493 65 T N -0.666 113.754 114.554 -0.222 0.000 3.148 65 T HA 0.172 4.571 4.350 0.080 0.000 0.253 65 T C 0.717 175.346 174.700 -0.117 0.000 1.134 65 T CA 0.485 62.504 62.100 -0.135 0.000 1.051 65 T CB -0.756 68.056 68.868 -0.093 0.000 0.959 65 T HN 0.880 nan 8.240 nan 0.000 0.525 66 V N -0.571 119.257 119.914 -0.144 0.000 3.051 66 V HA 0.486 4.655 4.120 0.080 0.000 0.306 66 V C -2.472 173.593 176.094 -0.048 0.000 1.083 66 V CA -2.334 59.918 62.300 -0.080 0.000 1.104 66 V CB -0.228 31.560 31.823 -0.059 0.000 1.027 66 V HN 0.038 nan 8.190 nan 0.000 0.483 67 P HA 0.202 nan 4.420 nan 0.000 0.270 67 P C 1.005 178.307 177.300 0.004 0.000 1.223 67 P CA -0.243 62.846 63.100 -0.019 0.000 0.785 67 P CB 0.584 32.275 31.700 -0.015 0.000 0.923 68 V N 1.434 121.347 119.914 -0.002 0.000 2.469 68 V HA -0.302 3.867 4.120 0.080 0.000 0.251 68 V C 2.332 178.441 176.094 0.024 0.000 1.064 68 V CA 2.626 64.936 62.300 0.015 0.000 1.066 68 V CB -1.598 30.223 31.823 -0.003 0.000 0.667 68 V HN 0.696 nan 8.190 nan 0.000 0.461 69 A N -0.449 122.377 122.820 0.010 0.000 1.940 69 A HA -0.257 4.111 4.320 0.080 0.000 0.219 69 A C 2.165 179.766 177.584 0.029 0.000 1.176 69 A CA 2.042 54.085 52.037 0.011 0.000 0.631 69 A CB -0.467 18.533 19.000 0.000 0.000 0.814 69 A HN 0.520 nan 8.150 nan 0.000 0.446 70 E N -0.006 120.217 120.200 0.037 0.000 2.072 70 E HA -0.075 4.323 4.350 0.080 0.000 0.191 70 E C 2.347 179.001 176.600 0.089 0.000 0.985 70 E CA 1.409 57.842 56.400 0.055 0.000 0.801 70 E CB -0.229 29.502 29.700 0.052 0.000 0.750 70 E HN 0.529 nan 8.360 nan 0.000 0.452 71 S N 0.058 115.831 115.700 0.121 0.000 2.383 71 S HA -0.097 4.421 4.470 0.080 0.000 0.227 71 S C 1.699 176.335 174.600 0.060 0.000 1.026 71 S CA 0.953 59.237 58.200 0.140 0.000 0.981 71 S CB -0.099 63.214 63.200 0.188 0.000 0.818 71 S HN 0.197 nan 8.310 nan 0.000 0.472 72 K N 1.122 121.573 120.400 0.085 0.000 2.097 72 K HA -0.070 4.298 4.320 0.080 0.000 0.206 72 K C 2.213 178.899 176.600 0.143 0.000 1.049 72 K CA 0.950 57.325 56.287 0.147 0.000 0.933 72 K CB -0.090 32.452 32.500 0.070 0.000 0.717 72 K HN 0.210 nan 8.250 nan 0.000 0.442 73 K N 0.956 121.398 120.400 0.069 0.000 2.026 73 K HA -0.166 4.203 4.320 0.080 0.000 0.208 73 K C 2.143 178.744 176.600 0.001 0.000 1.048 73 K CA 1.058 57.371 56.287 0.044 0.000 0.929 73 K CB -0.092 32.425 32.500 0.029 0.000 0.713 73 K HN -0.008 nan 8.250 nan 0.000 0.439 74 L N 1.506 122.703 121.223 -0.044 0.000 2.027 74 L HA -0.115 4.274 4.340 0.080 0.000 0.206 74 L C 1.926 178.655 176.870 -0.235 0.000 1.074 74 L CA 1.510 56.258 54.840 -0.154 0.000 0.745 74 L CB -0.421 41.516 42.059 -0.204 0.000 0.898 74 L HN 0.229 nan 8.230 nan 0.000 0.433 75 L N -0.349 120.746 121.223 -0.212 0.000 2.083 75 L HA -0.251 4.137 4.340 0.080 0.000 0.209 75 L C 2.661 179.335 176.870 -0.326 0.000 1.083 75 L CA 1.716 56.373 54.840 -0.306 0.000 0.752 75 L CB -0.636 41.248 42.059 -0.292 0.000 0.899 75 L HN 0.389 nan 8.230 nan 0.000 0.433 76 K N 0.872 121.212 120.400 -0.100 0.000 2.057 76 K HA -0.263 4.105 4.320 0.080 0.000 0.207 76 K C 2.226 178.822 176.600 -0.008 0.000 1.049 76 K CA 1.652 57.971 56.287 0.054 0.000 0.931 76 K CB -0.007 32.629 32.500 0.227 0.000 0.714 76 K HN 0.102 nan 8.250 nan 0.000 0.440 77 K N 0.669 121.033 120.400 -0.060 0.000 2.057 77 K HA -0.135 4.233 4.320 0.080 0.000 0.207 77 K C 2.042 178.570 176.600 -0.120 0.000 1.049 77 K CA 1.632 57.874 56.287 -0.075 0.000 0.931 77 K CB -0.100 32.339 32.500 -0.102 0.000 0.714 77 K HN 0.177 nan 8.250 nan 0.000 0.440 78 I N 0.004 120.434 120.570 -0.233 0.000 2.202 78 I HA -0.238 3.980 4.170 0.080 0.000 0.242 78 I C 1.915 177.878 176.117 -0.256 0.000 1.091 78 I CA 1.155 62.277 61.300 -0.296 0.000 1.368 78 I CB -0.217 37.511 38.000 -0.453 0.000 1.058 78 I HN 0.100 nan 8.210 nan 0.000 0.410 79 F N 0.994 120.754 119.950 -0.316 0.000 2.234 79 F HA -0.232 4.343 4.527 0.080 0.000 0.299 79 F C 2.201 177.940 175.800 -0.103 0.000 1.087 79 F CA 1.762 59.616 58.000 -0.244 0.000 1.340 79 F CB -0.377 38.381 39.000 -0.404 0.000 1.031 79 F HN 0.114 nan 8.300 nan 0.000 0.500 80 D N -0.415 120.042 120.400 0.094 0.000 2.117 80 D HA -0.165 4.523 4.640 0.080 0.000 0.197 80 D C 2.057 178.381 176.300 0.040 0.000 0.987 80 D CA 1.417 55.463 54.000 0.075 0.000 0.829 80 D CB -0.018 40.815 40.800 0.055 0.000 0.961 80 D HN 0.310 nan 8.370 nan 0.000 0.460 81 Q N -0.650 119.152 119.800 0.003 0.000 2.062 81 Q HA 0.032 4.420 4.340 0.080 0.000 0.196 81 Q C 2.334 178.327 176.000 -0.011 0.000 0.967 81 Q CA 0.642 56.443 55.803 -0.003 0.000 0.832 81 Q CB 0.137 28.869 28.738 -0.009 0.000 0.899 81 Q HN 0.359 nan 8.270 nan 0.000 0.442 82 L N -0.172 121.021 121.223 -0.050 0.000 2.270 82 L HA -0.027 4.361 4.340 0.080 0.000 0.210 82 L C 1.565 178.427 176.870 -0.014 0.000 1.104 82 L CA 0.524 55.329 54.840 -0.059 0.000 0.804 82 L CB -0.003 41.965 42.059 -0.151 0.000 0.937 82 L HN 0.290 nan 8.230 nan 0.000 0.450 83 K N -0.009 120.411 120.400 0.032 0.000 4.528 83 K HA -0.197 4.172 4.320 0.080 0.000 0.441 83 K C 0.568 177.283 176.600 0.192 0.000 0.390 83 K CA 2.010 58.365 56.287 0.114 0.000 1.912 83 K CB -1.293 31.256 32.500 0.082 0.000 0.729 83 K HN 0.526 nan 8.250 nan 0.000 0.541 84 T N -1.619 112.994 114.554 0.098 0.000 2.903 84 T HA 0.714 5.113 4.350 0.080 0.000 0.299 84 T C -0.420 174.275 174.700 -0.008 0.000 1.093 84 T CA -0.613 61.584 62.100 0.163 0.000 1.002 84 T CB 2.851 71.810 68.868 0.152 0.000 1.127 84 T HN -0.030 nan 8.240 nan 0.000 0.488 85 V N 2.229 122.219 119.914 0.126 0.000 2.569 85 V HA 0.355 4.524 4.120 0.080 0.000 0.301 85 V C -0.079 176.253 176.094 0.397 0.000 1.044 85 V CA -0.687 61.660 62.300 0.078 0.000 0.874 85 V CB 1.895 33.542 31.823 -0.294 0.000 1.002 85 V HN 1.061 nan 8.190 nan 0.000 0.424 86 D N 3.473 124.000 120.400 0.213 0.000 2.216 86 D HA 0.217 4.905 4.640 0.080 0.000 0.208 86 D C 0.275 176.646 176.300 0.118 0.000 0.960 86 D CA 1.367 55.431 54.000 0.107 0.000 0.861 86 D CB 1.088 41.923 40.800 0.058 0.000 0.985 86 D HN 0.402 nan 8.370 nan 0.000 0.493 87 I N 0.617 121.335 120.570 0.246 0.000 2.686 87 I HA 0.242 4.461 4.170 0.080 0.000 0.295 87 I C -1.343 174.961 176.117 0.311 0.000 1.114 87 I CA -1.030 60.430 61.300 0.265 0.000 1.038 87 I CB 3.124 41.218 38.000 0.157 0.000 1.238 87 I HN -0.223 nan 8.210 nan 0.000 0.420 88 L N 6.930 128.351 121.223 0.329 0.000 2.356 88 L HA 0.670 5.058 4.340 0.080 0.000 0.277 88 L C -1.362 175.548 176.870 0.066 0.000 0.996 88 L CA -0.075 54.862 54.840 0.163 0.000 0.822 88 L CB 1.409 43.543 42.059 0.124 0.000 1.256 88 L HN 0.430 nan 8.230 nan 0.000 0.413 89 I N 5.110 125.666 120.570 -0.024 0.000 2.382 89 I HA 0.373 4.591 4.170 0.080 0.000 0.286 89 I C -0.509 175.587 176.117 -0.034 0.000 1.002 89 I CA -0.511 60.700 61.300 -0.147 0.000 1.135 89 I CB 1.240 38.864 38.000 -0.626 0.000 1.288 89 I HN 0.557 nan 8.210 nan 0.000 0.448 90 N N 5.619 124.350 118.700 0.052 0.000 2.500 90 N HA 0.271 5.059 4.740 0.080 0.000 0.236 90 N C 0.576 176.198 175.510 0.187 0.000 1.022 90 N CA -0.001 53.131 53.050 0.136 0.000 0.935 90 N CB 1.870 40.433 38.487 0.127 0.000 1.147 90 N HN 0.871 nan 8.380 nan 0.000 0.512 91 G N 0.005 108.983 108.800 0.297 0.000 3.735 91 G HA2 0.291 4.300 3.960 0.080 0.000 0.283 91 G HA3 0.291 4.300 3.960 0.080 0.000 0.283 91 G C 0.399 175.464 174.900 0.275 0.000 1.007 91 G CA -0.172 45.145 45.100 0.361 0.000 0.821 91 G HN 0.582 nan 8.290 nan 0.000 0.505 92 A N 0.059 123.003 122.820 0.206 0.000 2.425 92 A HA 0.758 5.127 4.320 0.080 0.000 0.249 92 A C 0.650 178.310 177.584 0.127 0.000 1.084 92 A CA 0.536 52.660 52.037 0.146 0.000 0.781 92 A CB 0.595 19.656 19.000 0.102 0.000 1.019 92 A HN 1.210 nan 8.150 nan 0.000 0.490 93 G N -0.402 108.468 108.800 0.117 0.000 2.579 93 G HA2 0.523 4.531 3.960 0.080 0.000 0.292 93 G HA3 0.523 4.531 3.960 0.080 0.000 0.292 93 G C -1.503 173.474 174.900 0.128 0.000 1.484 93 G CA -0.281 44.896 45.100 0.129 0.000 0.813 93 G HN 1.216 nan 8.290 nan 0.000 0.515 94 I N 0.138 120.805 120.570 0.161 0.000 2.827 94 I HA 0.702 4.920 4.170 0.080 0.000 0.298 94 I C -1.724 174.491 176.117 0.164 0.000 1.235 94 I CA -1.234 60.142 61.300 0.126 0.000 1.021 94 I CB 2.234 40.291 38.000 0.096 0.000 1.259 94 I HN 0.531 nan 8.210 nan 0.000 0.427 95 L N 6.784 128.006 121.223 -0.001 0.000 2.388 95 L HA 0.582 4.970 4.340 0.080 0.000 0.267 95 L C -1.882 174.932 176.870 -0.094 0.000 0.995 95 L CA -0.055 54.651 54.840 -0.223 0.000 0.864 95 L CB 0.780 42.413 42.059 -0.710 0.000 1.216 95 L HN 0.586 nan 8.230 nan 0.000 0.430 96 D N 2.519 122.918 120.400 -0.001 0.000 2.266 96 D HA 0.073 4.761 4.640 0.080 0.000 0.218 96 D C -0.332 176.030 176.300 0.104 0.000 1.311 96 D CA -0.298 53.723 54.000 0.035 0.000 0.918 96 D CB 1.125 41.956 40.800 0.051 0.000 1.530 96 D HN 0.369 nan 8.370 nan 0.000 0.514 97 D N 0.520 120.996 120.400 0.127 0.000 2.371 97 D HA 0.024 4.712 4.640 0.080 0.000 0.234 97 D C 1.216 177.741 176.300 0.375 0.000 1.049 97 D CA 0.515 54.665 54.000 0.250 0.000 0.907 97 D CB 0.037 41.016 40.800 0.297 0.000 0.891 97 D HN 0.581 nan 8.370 nan 0.000 0.531 98 H N -0.676 118.479 119.070 0.141 0.000 2.563 98 H HA 0.185 4.793 4.556 0.086 0.000 0.264 98 H C 0.305 175.692 175.328 0.098 0.000 0.957 98 H CA 0.209 56.321 56.048 0.107 0.000 1.173 98 H CB 0.703 30.507 29.762 0.069 0.000 1.420 98 H HN 0.062 nan 8.280 nan 0.000 0.551 99 Q N 1.214 121.149 119.800 0.224 0.000 2.721 99 Q HA 0.169 4.558 4.340 0.080 0.000 0.257 99 Q C 0.597 176.681 176.000 0.139 0.000 1.070 99 Q CA -0.268 55.624 55.803 0.149 0.000 0.910 99 Q CB 1.256 30.064 28.738 0.116 0.000 1.163 99 Q HN 0.443 nan 8.270 nan 0.000 0.501 100 I N 0.218 120.877 120.570 0.149 0.000 2.099 100 I HA -0.327 3.891 4.170 0.080 0.000 0.239 100 I C 1.752 177.925 176.117 0.092 0.000 1.066 100 I CA 1.452 62.833 61.300 0.135 0.000 1.324 100 I CB 0.138 38.229 38.000 0.153 0.000 1.037 100 I HN 0.483 nan 8.210 nan 0.000 0.401 101 E N 0.399 120.644 120.200 0.075 0.000 2.058 101 E HA -0.256 4.143 4.350 0.080 0.000 0.194 101 E C 2.238 178.864 176.600 0.043 0.000 0.997 101 E CA 1.252 57.682 56.400 0.050 0.000 0.801 101 E CB -0.153 29.569 29.700 0.037 0.000 0.746 101 E HN 0.224 nan 8.360 nan 0.000 0.450 102 R N -0.174 120.356 120.500 0.050 0.000 2.096 102 R HA -0.115 4.274 4.340 0.080 0.000 0.235 102 R C 2.118 178.450 176.300 0.054 0.000 1.127 102 R CA 1.810 57.935 56.100 0.043 0.000 0.968 102 R CB -0.348 29.981 30.300 0.048 0.000 0.861 102 R HN 0.114 nan 8.270 nan 0.000 0.440 103 T N 0.787 115.387 114.554 0.077 0.000 2.684 103 T HA -0.118 4.280 4.350 0.080 0.000 0.267 103 T C 1.713 176.457 174.700 0.074 0.000 1.036 103 T CA 1.679 63.835 62.100 0.092 0.000 1.148 103 T CB -0.113 68.826 68.868 0.118 0.000 0.863 103 T HN 0.203 nan 8.240 nan 0.000 0.436 104 I N 1.026 121.639 120.570 0.071 0.000 2.315 104 I HA -0.110 4.108 4.170 0.080 0.000 0.248 104 I C 2.859 179.011 176.117 0.058 0.000 1.117 104 I CA 0.917 62.271 61.300 0.090 0.000 1.404 104 I CB -0.426 37.627 38.000 0.089 0.000 1.071 104 I HN 0.179 nan 8.210 nan 0.000 0.419 105 A N 0.905 123.735 122.820 0.016 0.000 1.933 105 A HA -0.133 4.235 4.320 0.080 0.000 0.218 105 A C 2.272 179.842 177.584 -0.024 0.000 1.175 105 A CA 1.492 53.512 52.037 -0.027 0.000 0.628 105 A CB -0.591 18.392 19.000 -0.027 0.000 0.814 105 A HN 0.378 nan 8.150 nan 0.000 0.444 106 I N -0.653 119.922 120.570 0.008 0.000 2.339 106 I HA -0.118 4.101 4.170 0.080 0.000 0.245 106 I C 1.895 178.034 176.117 0.036 0.000 1.096 106 I CA 0.744 62.051 61.300 0.012 0.000 1.408 106 I CB -0.275 37.742 38.000 0.029 0.000 1.092 106 I HN 0.228 nan 8.210 nan 0.000 0.423 107 N N 0.176 118.908 118.700 0.054 0.000 2.270 107 N HA -0.113 4.676 4.740 0.080 0.000 0.181 107 N C 1.418 176.990 175.510 0.103 0.000 1.016 107 N CA 1.275 54.353 53.050 0.047 0.000 0.870 107 N CB 0.021 38.496 38.487 -0.020 0.000 0.979 107 N HN 0.241 nan 8.380 nan 0.000 0.431 108 F N 1.076 120.970 119.950 -0.093 0.000 2.534 108 F HA 0.185 4.762 4.527 0.083 0.000 0.274 108 F C 2.036 177.741 175.800 -0.159 0.000 0.917 108 F CA 0.689 58.611 58.000 -0.129 0.000 1.145 108 F CB -0.758 38.170 39.000 -0.120 0.000 1.145 108 F HN -0.180 nan 8.300 nan 0.000 0.746 109 T N 0.594 114.974 114.554 -0.290 0.000 2.665 109 T HA -0.125 4.274 4.350 0.080 0.000 0.268 109 T C 2.109 176.667 174.700 -0.236 0.000 1.035 109 T CA 1.758 63.609 62.100 -0.416 0.000 1.151 109 T CB -1.253 67.435 68.868 -0.300 0.000 0.862 109 T HN 0.421 nan 8.240 nan 0.000 0.438 110 G N 1.064 109.790 108.800 -0.124 0.000 2.422 110 G HA2 -0.148 3.860 3.960 0.080 0.000 0.218 110 G HA3 -0.148 3.860 3.960 0.080 0.000 0.218 110 G C 1.537 176.414 174.900 -0.038 0.000 1.146 110 G CA 0.713 45.766 45.100 -0.079 0.000 0.769 110 G HN 0.486 nan 8.290 nan 0.000 0.547 111 L N 0.383 121.592 121.223 -0.023 0.000 2.056 111 L HA -0.018 4.370 4.340 0.080 0.000 0.207 111 L C 2.872 179.717 176.870 -0.043 0.000 1.078 111 L CA 0.941 55.794 54.840 0.021 0.000 0.749 111 L CB -0.137 41.960 42.059 0.064 0.000 0.901 111 L HN 0.096 nan 8.230 nan 0.000 0.433 112 V N 0.396 120.164 119.914 -0.243 0.000 2.358 112 V HA -0.259 3.910 4.120 0.080 0.000 0.246 112 V C 2.284 178.288 176.094 -0.151 0.000 1.047 112 V CA 1.909 63.943 62.300 -0.442 0.000 1.035 112 V CB -0.827 30.558 31.823 -0.731 0.000 0.658 112 V HN 0.512 nan 8.190 nan 0.000 0.452 113 N N 0.055 118.682 118.700 -0.122 0.000 2.142 113 N HA -0.122 4.666 4.740 0.080 0.000 0.186 113 N C 1.941 177.470 175.510 0.031 0.000 1.023 113 N CA 1.899 54.922 53.050 -0.045 0.000 0.852 113 N CB -0.602 37.851 38.487 -0.057 0.000 0.998 113 N HN 0.436 nan 8.380 nan 0.000 0.424 114 T N 0.155 114.749 114.554 0.065 0.000 2.746 114 T HA -0.085 4.313 4.350 0.080 0.000 0.267 114 T C 1.866 176.614 174.700 0.081 0.000 1.039 114 T CA 1.533 63.699 62.100 0.110 0.000 1.142 114 T CB -0.503 68.461 68.868 0.161 0.000 0.866 114 T HN 0.288 nan 8.240 nan 0.000 0.444 115 T N 1.765 116.386 114.554 0.112 0.000 2.746 115 T HA -0.104 4.295 4.350 0.080 0.000 0.267 115 T C 2.286 177.071 174.700 0.141 0.000 1.039 115 T CA 1.588 63.786 62.100 0.163 0.000 1.142 115 T CB -0.641 68.421 68.868 0.325 0.000 0.866 115 T HN 0.395 nan 8.240 nan 0.000 0.444 116 T N 1.855 116.483 114.554 0.124 0.000 2.788 116 T HA -0.000 4.398 4.350 0.080 0.000 0.268 116 T C 2.349 177.079 174.700 0.050 0.000 1.044 116 T CA 1.078 63.232 62.100 0.090 0.000 1.139 116 T CB -0.441 68.460 68.868 0.056 0.000 0.867 116 T HN 0.425 nan 8.240 nan 0.000 0.454 117 A N 1.017 123.867 122.820 0.050 0.000 1.873 117 A HA 0.067 4.435 4.320 0.080 0.000 0.215 117 A C 2.265 179.905 177.584 0.094 0.000 1.186 117 A CA 1.045 53.117 52.037 0.057 0.000 0.616 117 A CB -0.744 18.301 19.000 0.074 0.000 0.823 117 A HN 0.511 nan 8.150 nan 0.000 0.442 118 I N -0.413 120.184 120.570 0.044 0.000 2.493 118 I HA -0.132 4.086 4.170 0.080 0.000 0.254 118 I C 1.762 177.869 176.117 -0.016 0.000 1.160 118 I CA 0.528 61.808 61.300 -0.033 0.000 1.445 118 I CB 0.050 37.849 38.000 -0.336 0.000 1.086 118 I HN 0.187 nan 8.210 nan 0.000 0.433 119 L N 0.339 121.591 121.223 0.048 0.000 2.353 119 L HA -0.234 4.154 4.340 0.080 0.000 0.220 119 L C 1.815 178.685 176.870 0.001 0.000 1.133 119 L CA 1.641 56.539 54.840 0.097 0.000 0.798 119 L CB -1.345 40.771 42.059 0.094 0.000 0.922 119 L HN 0.300 nan 8.230 nan 0.000 0.445 120 D N -0.591 119.728 120.400 -0.134 0.000 2.219 120 D HA -0.171 4.517 4.640 0.080 0.000 0.205 120 D C 1.836 177.808 176.300 -0.545 0.000 0.970 120 D CA 1.118 54.886 54.000 -0.385 0.000 0.851 120 D CB 0.120 40.548 40.800 -0.619 0.000 0.943 120 D HN 0.315 nan 8.370 nan 0.000 0.488 121 F N -2.263 117.496 119.950 -0.319 0.000 2.678 121 F HA 0.179 4.754 4.527 0.080 0.000 0.291 121 F C 1.472 177.199 175.800 -0.121 0.000 1.123 121 F CA -0.301 57.421 58.000 -0.465 0.000 1.395 121 F CB -0.034 38.203 39.000 -1.271 0.000 1.121 121 F HN 0.007 nan 8.300 nan 0.000 0.592 122 W N 0.152 121.460 121.300 0.013 0.000 2.907 122 W HA 0.194 4.901 4.660 0.079 0.000 0.271 122 W C 0.452 176.979 176.519 0.014 0.000 1.253 122 W CA -0.272 57.099 57.345 0.043 0.000 1.501 122 W CB -0.516 29.001 29.460 0.095 0.000 1.047 122 W HN -0.271 nan 8.180 nan 0.000 0.610 123 D N 1.952 122.476 120.400 0.208 0.000 2.502 123 D HA -0.087 4.602 4.640 0.080 0.000 0.249 123 D C 1.462 177.801 176.300 0.067 0.000 1.188 123 D CA 0.627 54.690 54.000 0.105 0.000 0.890 123 D CB 1.039 41.866 40.800 0.045 0.000 1.140 123 D HN 0.232 nan 8.370 nan 0.000 0.505 124 K N 3.551 123.981 120.400 0.049 0.000 2.280 124 K HA -0.123 4.245 4.320 0.080 0.000 0.202 124 K C 1.615 178.224 176.600 0.015 0.000 1.047 124 K CA 0.926 57.229 56.287 0.027 0.000 0.942 124 K CB 0.075 32.581 32.500 0.011 0.000 0.739 124 K HN 0.233 nan 8.250 nan 0.000 0.457 125 R N 0.904 121.411 120.500 0.012 0.000 2.189 125 R HA 0.023 4.412 4.340 0.080 0.000 0.223 125 R C 1.174 177.471 176.300 -0.004 0.000 1.092 125 R CA 1.183 57.285 56.100 0.002 0.000 0.989 125 R CB -0.027 30.274 30.300 0.001 0.000 0.876 125 R HN 0.214 nan 8.270 nan 0.000 0.457 126 K N -0.592 119.805 120.400 -0.005 0.000 2.437 126 K HA 0.145 4.513 4.320 0.080 0.000 0.205 126 K C 0.447 177.041 176.600 -0.010 0.000 1.026 126 K CA 0.387 56.661 56.287 -0.021 0.000 1.153 126 K CB 1.280 33.752 32.500 -0.047 0.000 0.863 126 K HN 0.299 nan 8.250 nan 0.000 0.502 127 G N 0.966 109.769 108.800 0.005 0.000 2.159 127 G HA2 -0.253 3.755 3.960 0.080 0.000 0.256 127 G HA3 -0.253 3.755 3.960 0.080 0.000 0.256 127 G C 0.438 175.358 174.900 0.032 0.000 0.977 127 G CA -0.125 44.983 45.100 0.013 0.000 0.652 127 G HN 0.495 nan 8.290 nan 0.000 0.531 128 G N 0.080 108.908 108.800 0.046 0.000 2.606 128 G HA2 0.548 4.556 3.960 0.080 0.000 0.252 128 G HA3 0.548 4.556 3.960 0.080 0.000 0.252 128 G C -0.441 174.507 174.900 0.081 0.000 1.206 128 G CA -0.145 45.012 45.100 0.094 0.000 0.861 128 G HN 0.184 nan 8.290 nan 0.000 0.561 129 P HA 0.179 nan 4.420 nan 0.000 0.255 129 P C 1.004 178.253 177.300 -0.085 0.000 1.248 129 P CA 0.938 64.050 63.100 0.019 0.000 0.807 129 P CB 0.198 31.927 31.700 0.049 0.000 1.150 130 G N -0.860 107.882 108.800 -0.097 0.000 2.725 130 G HA2 0.243 4.251 3.960 0.080 0.000 0.220 130 G HA3 0.243 4.251 3.960 0.080 0.000 0.220 130 G C -0.265 174.176 174.900 -0.765 0.000 1.357 130 G CA -0.601 44.363 45.100 -0.227 0.000 0.866 130 G HN 0.632 nan 8.290 nan 0.000 0.548 131 G N -1.932 106.374 108.800 -0.824 0.000 2.428 131 G HA2 0.657 4.665 3.960 0.080 0.000 0.304 131 G HA3 0.657 4.665 3.960 0.080 0.000 0.304 131 G C -1.535 172.929 174.900 -0.726 0.000 1.303 131 G CA -0.182 44.025 45.100 -1.488 0.000 0.825 131 G HN 1.326 nan 8.290 nan 0.000 0.484 132 I N 0.456 120.669 120.570 -0.594 0.000 2.498 132 I HA 0.514 4.732 4.170 0.080 0.000 0.290 132 I C -0.689 175.451 176.117 0.038 0.000 1.032 132 I CA -0.724 60.488 61.300 -0.147 0.000 1.073 132 I CB 2.267 40.247 38.000 -0.033 0.000 1.251 132 I HN 0.243 nan 8.210 nan 0.000 0.426 133 I N 5.022 125.573 120.570 -0.031 0.000 2.436 133 I HA 0.567 4.785 4.170 0.080 0.000 0.289 133 I C -0.158 175.746 176.117 -0.354 0.000 1.010 133 I CA -0.626 60.658 61.300 -0.027 0.000 1.098 133 I CB 2.023 40.068 38.000 0.075 0.000 1.266 133 I HN 0.601 nan 8.210 nan 0.000 0.434 134 A N 6.021 128.666 122.820 -0.291 0.000 2.267 134 A HA 0.590 4.958 4.320 0.080 0.000 0.315 134 A C -0.723 176.798 177.584 -0.106 0.000 1.297 134 A CA -0.658 51.141 52.037 -0.397 0.000 0.865 134 A CB 0.309 19.253 19.000 -0.093 0.000 1.165 134 A HN 0.669 nan 8.150 nan 0.000 0.513 135 N N 2.158 120.813 118.700 -0.075 0.000 2.425 135 N HA 0.364 5.152 4.740 0.080 0.000 0.268 135 N C -0.694 174.846 175.510 0.051 0.000 0.991 135 N CA -0.160 52.908 53.050 0.031 0.000 0.931 135 N CB 1.456 39.977 38.487 0.057 0.000 1.130 135 N HN 0.597 nan 8.380 nan 0.000 0.493 136 I N 2.425 123.052 120.570 0.096 0.000 2.322 136 I HA 0.149 4.367 4.170 0.080 0.000 0.292 136 I C 0.679 176.836 176.117 0.066 0.000 1.060 136 I CA -0.328 61.033 61.300 0.103 0.000 1.309 136 I CB 0.128 38.275 38.000 0.244 0.000 1.415 136 I HN 0.428 nan 8.210 nan 0.000 0.492 137 C N 3.321 122.631 119.300 0.016 0.000 2.369 137 C HA 0.685 5.193 4.460 0.080 0.000 0.070 137 C C 0.695 175.637 174.990 -0.080 0.000 2.339 137 C CA -0.178 58.813 59.018 -0.044 0.000 1.698 137 C CB 1.133 28.835 27.740 -0.063 0.000 2.625 137 C HN 0.795 nan 8.230 nan 0.000 0.323 138 S N -1.074 114.519 115.700 -0.178 0.000 2.678 138 S HA 0.204 4.723 4.470 0.080 0.000 0.290 138 S C 0.052 174.369 174.600 -0.471 0.000 1.047 138 S CA 0.123 58.203 58.200 -0.200 0.000 0.851 138 S CB 0.473 63.613 63.200 -0.100 0.000 1.058 138 S HN 1.233 nan 8.310 nan 0.000 0.451 139 V N 1.629 121.277 119.914 -0.442 0.000 2.867 139 V HA 0.013 4.181 4.120 0.080 0.000 0.260 139 V C 2.300 178.114 176.094 -0.467 0.000 1.099 139 V CA 2.327 64.206 62.300 -0.702 0.000 1.122 139 V CB -2.125 29.580 31.823 -0.196 0.000 0.708 139 V HN 1.159 nan 8.190 nan 0.000 0.490 140 T N -1.985 112.428 114.554 -0.237 0.000 3.051 140 T HA 0.075 4.473 4.350 0.080 0.000 0.269 140 T C 1.779 176.405 174.700 -0.123 0.000 1.127 140 T CA 1.119 63.163 62.100 -0.094 0.000 1.107 140 T CB -0.437 68.447 68.868 0.027 0.000 0.898 140 T HN 0.617 nan 8.240 nan 0.000 0.517 141 G N -0.116 108.526 108.800 -0.263 0.000 2.572 141 G HA2 0.162 4.171 3.960 0.080 0.000 0.216 141 G HA3 0.162 4.171 3.960 0.080 0.000 0.216 141 G C 0.895 175.918 174.900 0.206 0.000 1.133 141 G CA 0.055 45.083 45.100 -0.120 0.000 0.791 141 G HN 0.494 nan 8.290 nan 0.000 0.538 142 F N 0.786 120.833 119.950 0.162 0.000 2.188 142 F HA 0.280 4.867 4.527 0.099 0.000 0.289 142 F C 0.554 176.428 175.800 0.124 0.000 1.082 142 F CA -0.490 57.652 58.000 0.237 0.000 1.282 142 F CB -0.683 38.433 39.000 0.194 0.000 1.060 142 F HN -0.028 nan 8.300 nan 0.000 0.493 143 N N -0.752 118.108 118.700 0.267 0.000 2.480 143 N HA 0.549 5.337 4.740 0.080 0.000 0.289 143 N C -0.851 174.719 175.510 0.101 0.000 1.073 143 N CA -0.291 52.851 53.050 0.153 0.000 0.885 143 N CB 2.010 40.582 38.487 0.142 0.000 1.421 143 N HN 0.133 nan 8.380 nan 0.000 0.503 144 A N 1.803 124.675 122.820 0.087 0.000 2.406 144 A HA 0.375 4.743 4.320 0.080 0.000 0.243 144 A C 0.021 177.662 177.584 0.095 0.000 1.082 144 A CA -0.063 52.020 52.037 0.075 0.000 0.786 144 A CB 0.077 19.116 19.000 0.065 0.000 1.029 144 A HN 0.747 nan 8.150 nan 0.000 0.495 145 I N 2.772 123.379 120.570 0.061 0.000 2.310 145 I HA 0.128 4.346 4.170 0.080 0.000 0.287 145 I C 1.436 177.541 176.117 -0.020 0.000 1.073 145 I CA -0.337 60.956 61.300 -0.011 0.000 1.216 145 I CB 0.509 38.498 38.000 -0.018 0.000 1.415 145 I HN 0.932 nan 8.210 nan 0.000 0.480 146 H N 4.356 123.459 119.070 0.055 0.000 2.518 146 H HA -0.179 4.433 4.556 0.094 0.000 0.292 146 H C 1.017 176.403 175.328 0.097 0.000 1.068 146 H CA 0.963 57.044 56.048 0.055 0.000 1.275 146 H CB -0.160 29.632 29.762 0.050 0.000 1.375 146 H HN 0.568 nan 8.280 nan 0.000 0.563 147 Q N 1.159 120.887 119.800 -0.120 0.000 2.311 147 Q HA 0.042 4.431 4.340 0.080 0.000 0.203 147 Q C 1.105 177.188 176.000 0.139 0.000 0.954 147 Q CA 1.090 56.919 55.803 0.044 0.000 0.885 147 Q CB 0.601 29.324 28.738 -0.024 0.000 0.963 147 Q HN 0.515 nan 8.270 nan 0.000 0.471 148 V N -2.881 117.087 119.914 0.090 0.000 2.361 148 V HA 0.320 4.488 4.120 0.080 0.000 0.252 148 V C -2.248 173.900 176.094 0.090 0.000 0.986 148 V CA -1.489 60.878 62.300 0.112 0.000 1.033 148 V CB 0.713 32.553 31.823 0.029 0.000 1.282 148 V HN -0.035 nan 8.190 nan 0.000 0.514 149 P HA -0.087 nan 4.420 nan 0.000 0.218 149 P C 1.554 178.782 177.300 -0.120 0.000 1.149 149 P CA 1.244 64.291 63.100 -0.087 0.000 0.817 149 P CB 0.550 32.095 31.700 -0.258 0.000 0.785 150 V N -0.706 119.140 119.914 -0.114 0.000 2.323 150 V HA -0.237 3.931 4.120 0.080 0.000 0.244 150 V C 2.690 178.785 176.094 0.001 0.000 1.041 150 V CA 1.699 63.955 62.300 -0.073 0.000 1.025 150 V CB -1.655 30.159 31.823 -0.015 0.000 0.656 150 V HN -0.023 nan 8.190 nan 0.000 0.451 151 Y N 1.596 121.863 120.300 -0.056 0.000 2.097 151 Y HA -0.266 4.333 4.550 0.080 0.000 0.282 151 Y C 2.774 178.626 175.900 -0.080 0.000 1.152 151 Y CA 2.054 60.117 58.100 -0.062 0.000 1.136 151 Y CB -0.410 38.001 38.460 -0.083 0.000 0.975 151 Y HN 0.189 nan 8.280 nan 0.000 0.498 152 S N 0.484 116.185 115.700 0.001 0.000 2.370 152 S HA -0.243 4.275 4.470 0.080 0.000 0.226 152 S C 2.246 176.746 174.600 -0.166 0.000 1.033 152 S CA 1.194 59.340 58.200 -0.090 0.000 1.011 152 S CB -0.889 62.324 63.200 0.020 0.000 0.852 152 S HN 0.664 nan 8.310 nan 0.000 0.457 153 A N 1.738 124.476 122.820 -0.137 0.000 1.902 153 A HA -0.102 4.266 4.320 0.080 0.000 0.217 153 A C 2.372 179.820 177.584 -0.226 0.000 1.181 153 A CA 1.964 53.910 52.037 -0.151 0.000 0.623 153 A CB -0.976 17.946 19.000 -0.129 0.000 0.818 153 A HN 0.629 nan 8.150 nan 0.000 0.443 154 S N -0.466 115.093 115.700 -0.235 0.000 2.399 154 S HA -0.141 4.377 4.470 0.080 0.000 0.231 154 S C 1.823 176.206 174.600 -0.362 0.000 1.022 154 S CA 1.363 59.401 58.200 -0.270 0.000 0.983 154 S CB -0.206 62.900 63.200 -0.155 0.000 0.803 154 S HN 0.425 nan 8.310 nan 0.000 0.480 155 K N 1.738 121.906 120.400 -0.388 0.000 2.167 155 K HA 0.287 4.655 4.320 0.080 0.000 0.203 155 K C 2.465 178.913 176.600 -0.254 0.000 1.052 155 K CA 1.118 57.194 56.287 -0.353 0.000 0.956 155 K CB -1.050 31.183 32.500 -0.445 0.000 0.735 155 K HN 0.502 nan 8.250 nan 0.000 0.451 156 A N 1.515 124.208 122.820 -0.213 0.000 1.972 156 A HA -0.074 4.294 4.320 0.080 0.000 0.219 156 A C 2.381 179.848 177.584 -0.196 0.000 1.169 156 A CA 1.895 53.865 52.037 -0.112 0.000 0.635 156 A CB -0.482 18.489 19.000 -0.048 0.000 0.810 156 A HN 0.272 nan 8.150 nan 0.000 0.446 157 A N -0.511 122.079 122.820 -0.383 0.000 1.877 157 A HA -0.012 4.356 4.320 0.080 0.000 0.216 157 A C 2.180 179.507 177.584 -0.428 0.000 1.186 157 A CA 1.822 53.478 52.037 -0.635 0.000 0.620 157 A CB -0.876 17.201 19.000 -1.538 0.000 0.822 157 A HN 0.418 nan 8.150 nan 0.000 0.443 158 V N -0.475 119.247 119.914 -0.320 0.000 2.548 158 V HA -0.172 3.996 4.120 0.080 0.000 0.249 158 V C 2.496 178.580 176.094 -0.016 0.000 1.055 158 V CA 1.639 63.902 62.300 -0.061 0.000 1.065 158 V CB -0.549 31.254 31.823 -0.034 0.000 0.681 158 V HN 0.354 nan 8.190 nan 0.000 0.462 159 V N -0.113 119.740 119.914 -0.102 0.000 2.427 159 V HA -0.236 3.933 4.120 0.080 0.000 0.248 159 V C 2.677 178.629 176.094 -0.237 0.000 1.051 159 V CA 2.353 64.570 62.300 -0.138 0.000 1.048 159 V CB -0.429 31.319 31.823 -0.124 0.000 0.666 159 V HN 0.658 nan 8.190 nan 0.000 0.456 160 S N -0.499 115.083 115.700 -0.198 0.000 2.355 160 S HA -0.201 4.317 4.470 0.080 0.000 0.222 160 S C 1.982 176.555 174.600 -0.044 0.000 1.031 160 S CA 1.645 59.743 58.200 -0.170 0.000 0.993 160 S CB -0.465 62.691 63.200 -0.072 0.000 0.859 160 S HN 0.529 nan 8.310 nan 0.000 0.453 161 F N 2.491 122.388 119.950 -0.090 0.000 2.126 161 F HA -0.064 4.510 4.527 0.078 0.000 0.299 161 F C 2.399 178.181 175.800 -0.030 0.000 1.096 161 F CA 2.154 60.149 58.000 -0.008 0.000 1.255 161 F CB -1.046 38.002 39.000 0.079 0.000 0.997 161 F HN 0.217 nan 8.300 nan 0.000 0.479 162 T N 0.087 114.618 114.554 -0.039 0.000 2.746 162 T HA -0.199 4.200 4.350 0.080 0.000 0.267 162 T C 1.725 176.310 174.700 -0.193 0.000 1.039 162 T CA 1.774 63.793 62.100 -0.134 0.000 1.142 162 T CB -0.598 68.247 68.868 -0.039 0.000 0.866 162 T HN 0.403 nan 8.240 nan 0.000 0.444 163 N N 0.609 119.187 118.700 -0.202 0.000 2.149 163 N HA -0.085 4.703 4.740 0.080 0.000 0.188 163 N C 2.069 177.469 175.510 -0.183 0.000 1.019 163 N CA 1.175 54.097 53.050 -0.214 0.000 0.857 163 N CB -0.063 38.238 38.487 -0.311 0.000 0.997 163 N HN 0.209 nan 8.380 nan 0.000 0.426 164 S N 0.907 116.487 115.700 -0.200 0.000 2.368 164 S HA 0.002 4.521 4.470 0.080 0.000 0.224 164 S C 1.969 176.433 174.600 -0.227 0.000 1.029 164 S CA 0.570 58.661 58.200 -0.181 0.000 0.988 164 S CB -0.195 62.909 63.200 -0.161 0.000 0.838 164 S HN 0.238 nan 8.310 nan 0.000 0.462 165 L N 1.188 122.199 121.223 -0.353 0.000 2.013 165 L HA -0.226 4.162 4.340 0.080 0.000 0.212 165 L C 2.791 179.564 176.870 -0.162 0.000 1.073 165 L CA 1.418 56.074 54.840 -0.306 0.000 0.753 165 L CB -0.715 41.127 42.059 -0.362 0.000 0.890 165 L HN 0.350 nan 8.230 nan 0.000 0.432 166 A N -0.209 122.529 122.820 -0.138 0.000 1.933 166 A HA -0.222 4.146 4.320 0.080 0.000 0.218 166 A C 2.248 179.789 177.584 -0.071 0.000 1.175 166 A CA 1.639 53.627 52.037 -0.082 0.000 0.628 166 A CB -0.343 18.615 19.000 -0.070 0.000 0.814 166 A HN 0.348 nan 8.150 nan 0.000 0.444 167 K N -0.590 119.759 120.400 -0.084 0.000 2.365 167 K HA 0.104 4.472 4.320 0.080 0.000 0.199 167 K C 1.238 177.805 176.600 -0.054 0.000 1.045 167 K CA 0.687 56.935 56.287 -0.064 0.000 0.962 167 K CB -0.181 32.280 32.500 -0.064 0.000 0.759 167 K HN 0.472 nan 8.250 nan 0.000 0.469 168 L N 0.051 121.236 121.223 -0.064 0.000 2.592 168 L HA 0.091 4.480 4.340 0.080 0.000 0.227 168 L C 2.231 179.080 176.870 -0.035 0.000 1.127 168 L CA -0.143 54.669 54.840 -0.047 0.000 0.884 168 L CB -0.256 41.770 42.059 -0.056 0.000 1.065 168 L HN 0.085 nan 8.230 nan 0.000 0.457 169 A N 1.576 124.373 122.820 -0.038 0.000 1.903 169 A HA -0.177 4.191 4.320 0.080 0.000 0.219 169 A C -0.167 177.404 177.584 -0.022 0.000 1.191 169 A CA 1.910 53.930 52.037 -0.029 0.000 0.638 169 A CB -1.777 17.206 19.000 -0.028 0.000 0.823 169 A HN 0.281 nan 8.150 nan 0.000 0.451 170 P HA -0.077 nan 4.420 nan 0.000 0.223 170 P C 1.058 178.350 177.300 -0.014 0.000 1.144 170 P CA 0.921 64.010 63.100 -0.018 0.000 0.783 170 P CB -0.040 31.649 31.700 -0.018 0.000 0.771 171 I N -1.657 118.906 120.570 -0.012 0.000 2.810 171 I HA -0.061 4.158 4.170 0.080 0.000 0.262 171 I C 2.109 178.226 176.117 0.000 0.000 1.131 171 I CA 1.537 62.833 61.300 -0.006 0.000 1.453 171 I CB -0.637 37.359 38.000 -0.006 0.000 1.161 171 I HN 0.002 nan 8.210 nan 0.000 0.444 172 T N -2.522 112.033 114.554 0.002 0.000 3.044 172 T HA 0.240 4.638 4.350 0.080 0.000 0.255 172 T C 1.699 176.409 174.700 0.018 0.000 1.073 172 T CA 0.660 62.772 62.100 0.020 0.000 1.125 172 T CB 0.503 69.391 68.868 0.032 0.000 0.908 172 T HN 0.450 nan 8.240 nan 0.000 0.480 173 G N 0.763 109.559 108.800 -0.006 0.000 2.179 173 G HA2 -0.219 3.789 3.960 0.080 0.000 0.260 173 G HA3 -0.219 3.789 3.960 0.080 0.000 0.260 173 G C 0.055 174.920 174.900 -0.059 0.000 0.977 173 G CA 0.041 45.123 45.100 -0.030 0.000 0.641 173 G HN 0.761 nan 8.290 nan 0.000 0.533 174 V N 2.681 122.581 119.914 -0.024 0.000 2.350 174 V HA 0.609 4.777 4.120 0.080 0.000 0.276 174 V C 0.959 177.034 176.094 -0.031 0.000 1.028 174 V CA 0.111 62.393 62.300 -0.029 0.000 0.860 174 V CB 1.075 32.962 31.823 0.106 0.000 0.990 174 V HN 0.628 nan 8.190 nan 0.000 0.453 175 T N 2.394 116.917 114.554 -0.052 0.000 2.902 175 T HA 0.894 5.292 4.350 0.080 0.000 0.280 175 T C -0.159 174.524 174.700 -0.030 0.000 0.992 175 T CA -0.294 61.795 62.100 -0.017 0.000 1.015 175 T CB 2.070 70.952 68.868 0.022 0.000 1.044 175 T HN 1.174 nan 8.240 nan 0.000 0.520 176 A N 1.023 123.830 122.820 -0.021 0.000 2.608 176 A HA 0.755 5.124 4.320 0.080 0.000 0.292 176 A C -1.754 175.814 177.584 -0.027 0.000 1.066 176 A CA -1.256 50.701 52.037 -0.133 0.000 0.676 176 A CB 1.061 19.987 19.000 -0.124 0.000 1.277 176 A HN 1.351 nan 8.150 nan 0.000 0.413 177 Y N -1.226 119.098 120.300 0.039 0.000 2.624 177 Y HA 0.789 5.385 4.550 0.077 0.000 0.334 177 Y C -0.200 175.741 175.900 0.069 0.000 1.155 177 Y CA -0.752 57.371 58.100 0.039 0.000 1.046 177 Y CB 0.899 39.432 38.460 0.123 0.000 1.316 177 Y HN 1.075 nan 8.280 nan 0.000 0.457 178 S N 2.194 118.047 115.700 0.256 0.000 2.549 178 S HA 0.780 5.298 4.470 0.080 0.000 0.297 178 S C -1.080 173.689 174.600 0.282 0.000 1.115 178 S CA -0.687 57.624 58.200 0.185 0.000 1.059 178 S CB 1.457 64.715 63.200 0.097 0.000 1.046 178 S HN 0.587 nan 8.310 nan 0.000 0.506 179 I N 3.105 123.753 120.570 0.130 0.000 2.354 179 I HA 0.345 4.563 4.170 0.080 0.000 0.286 179 I C -0.558 175.562 176.117 0.004 0.000 1.007 179 I CA -0.591 60.709 61.300 -0.001 0.000 1.167 179 I CB 0.866 38.587 38.000 -0.466 0.000 1.320 179 I HN 0.722 nan 8.210 nan 0.000 0.458 180 N N 8.380 127.128 118.700 0.080 0.000 2.706 180 N HA 0.340 5.129 4.740 0.080 0.000 0.240 180 N C -2.713 172.809 175.510 0.020 0.000 1.039 180 N CA -1.239 51.815 53.050 0.007 0.000 0.888 180 N CB 1.930 40.391 38.487 -0.044 0.000 1.128 180 N HN 0.210 nan 8.380 nan 0.000 0.512 181 P HA 0.154 nan 4.420 nan 0.000 0.275 181 P C 0.632 177.952 177.300 0.034 0.000 1.228 181 P CA -0.085 63.046 63.100 0.052 0.000 0.786 181 P CB 0.991 32.742 31.700 0.085 0.000 0.927 182 G N 2.289 111.123 108.800 0.057 0.000 2.509 182 G HA2 0.348 4.357 3.960 0.080 0.000 0.269 182 G HA3 0.348 4.357 3.960 0.080 0.000 0.269 182 G C -0.301 174.633 174.900 0.056 0.000 1.416 182 G CA -0.611 44.520 45.100 0.052 0.000 1.052 182 G HN 0.382 nan 8.290 nan 0.000 0.542 183 I N 1.285 121.891 120.570 0.059 0.000 2.662 183 I HA 0.176 4.394 4.170 0.080 0.000 0.285 183 I C 0.372 176.533 176.117 0.072 0.000 1.161 183 I CA 0.484 61.825 61.300 0.068 0.000 1.415 183 I CB -0.497 37.551 38.000 0.080 0.000 1.385 183 I HN 0.195 nan 8.210 nan 0.000 0.552 184 T N 6.464 121.063 114.554 0.075 0.000 2.906 184 T HA 0.450 4.849 4.350 0.080 0.000 0.295 184 T C 0.231 174.974 174.700 0.072 0.000 1.061 184 T CA -0.909 61.235 62.100 0.073 0.000 1.000 184 T CB 1.667 70.584 68.868 0.082 0.000 1.103 184 T HN 0.321 nan 8.240 nan 0.000 0.486 185 R N 1.790 122.323 120.500 0.055 0.000 3.657 185 R HA 0.326 4.714 4.340 0.080 0.000 0.220 185 R C 1.510 177.842 176.300 0.052 0.000 1.548 185 R CA -0.077 56.048 56.100 0.042 0.000 1.465 185 R CB -0.395 29.911 30.300 0.011 0.000 1.330 185 R HN 0.877 nan 8.270 nan 0.000 0.707 186 T N -3.304 111.293 114.554 0.072 0.000 3.019 186 T HA 0.231 4.629 4.350 0.080 0.000 0.247 186 T C -1.441 173.307 174.700 0.079 0.000 0.992 186 T CA -0.310 61.834 62.100 0.073 0.000 1.036 186 T CB -0.241 68.678 68.868 0.085 0.000 1.063 186 T HN 0.119 nan 8.240 nan 0.000 0.476 187 P HA 0.262 nan 4.420 nan 0.000 0.265 187 P C 0.955 178.318 177.300 0.105 0.000 1.222 187 P CA -0.063 63.104 63.100 0.110 0.000 0.767 187 P CB 0.923 32.719 31.700 0.161 0.000 0.801 188 L N 4.197 125.468 121.223 0.080 0.000 1.965 188 L HA -0.192 4.197 4.340 0.080 0.000 0.226 188 L C 1.406 178.334 176.870 0.097 0.000 1.083 188 L CA 1.628 56.510 54.840 0.070 0.000 0.790 188 L CB -1.739 40.349 42.059 0.049 0.000 0.898 188 L HN 0.270 nan 8.230 nan 0.000 0.439 189 V N -1.017 118.947 119.914 0.083 0.000 2.488 189 V HA 0.200 4.368 4.120 0.080 0.000 0.277 189 V C -0.147 176.001 176.094 0.090 0.000 1.046 189 V CA -0.649 61.690 62.300 0.065 0.000 0.986 189 V CB 0.462 32.288 31.823 0.006 0.000 0.989 189 V HN 0.431 nan 8.190 nan 0.000 0.475 190 H N 1.855 120.896 119.070 -0.049 0.000 2.623 190 H HA 0.661 5.262 4.556 0.075 0.000 0.299 190 H C -0.797 174.351 175.328 -0.299 0.000 1.052 190 H CA -0.697 55.270 56.048 -0.134 0.000 1.231 190 H CB 1.371 31.071 29.762 -0.104 0.000 1.389 190 H HN 0.738 nan 8.280 nan 0.000 0.469 191 T N 5.973 120.202 114.554 -0.541 0.000 3.952 191 T HA 0.145 4.543 4.350 0.080 0.000 0.221 191 T C -0.984 173.478 174.700 -0.397 0.000 0.568 191 T CA -0.654 61.105 62.100 -0.568 0.000 0.883 191 T CB -1.045 67.593 68.868 -0.384 0.000 1.313 191 T HN 0.485 nan 8.240 nan 0.000 0.492 192 F N 0.509 120.398 119.950 -0.102 0.000 2.450 192 F HA 0.723 5.264 4.527 0.025 0.000 0.328 192 F C 0.541 176.242 175.800 -0.164 0.000 1.068 192 F CA -1.439 56.484 58.000 -0.129 0.000 1.007 192 F CB 0.643 39.561 39.000 -0.138 0.000 1.251 192 F HN 0.083 nan 8.300 nan 0.000 0.492 193 N N 0.782 119.463 118.700 -0.032 0.000 2.444 193 N HA 0.216 5.004 4.740 0.080 0.000 0.271 193 N C -0.524 174.934 175.510 -0.086 0.000 1.069 193 N CA -0.311 52.551 53.050 -0.314 0.000 0.965 193 N CB 1.550 39.453 38.487 -0.974 0.000 1.092 193 N HN 0.782 nan 8.380 nan 0.000 0.476 194 S N 0.965 116.678 115.700 0.022 0.000 2.632 194 S HA 0.287 4.805 4.470 0.080 0.000 0.271 194 S C -0.211 174.574 174.600 0.309 0.000 1.260 194 S CA -0.934 57.370 58.200 0.173 0.000 1.010 194 S CB 0.909 64.203 63.200 0.158 0.000 0.965 194 S HN 0.605 nan 8.310 nan 0.000 0.534 195 W N 4.053 125.437 121.300 0.141 0.000 2.397 195 W HA 0.303 5.009 4.660 0.076 0.000 0.327 195 W C 0.444 177.044 176.519 0.135 0.000 1.421 195 W CA -0.599 56.839 57.345 0.154 0.000 1.288 195 W CB -0.684 28.842 29.460 0.110 0.000 1.312 195 W HN 0.745 nan 8.180 nan 0.000 0.559 196 L N 6.612 127.634 121.223 -0.335 0.000 3.976 196 L HA -0.416 3.973 4.340 0.080 0.000 0.418 196 L C 0.485 177.263 176.870 -0.152 0.000 1.177 196 L CA 0.983 55.559 54.840 -0.439 0.000 0.968 196 L CB -1.552 39.989 42.059 -0.863 0.000 1.933 196 L HN 0.590 nan 8.230 nan 0.000 0.976 197 D N -1.629 118.806 120.400 0.058 0.000 2.708 197 D HA -0.184 4.504 4.640 0.080 0.000 0.236 197 D C 1.292 177.624 176.300 0.053 0.000 1.146 197 D CA 1.044 55.105 54.000 0.103 0.000 0.662 197 D CB -1.058 39.787 40.800 0.074 0.000 1.059 197 D HN 0.555 nan 8.370 nan 0.000 0.428 198 V N -2.387 117.572 119.914 0.075 0.000 2.626 198 V HA -0.048 4.120 4.120 0.080 0.000 0.252 198 V C 0.928 177.075 176.094 0.088 0.000 1.067 198 V CA 1.734 64.086 62.300 0.086 0.000 1.081 198 V CB -0.062 31.861 31.823 0.166 0.000 0.686 198 V HN 0.206 nan 8.190 nan 0.000 0.468 199 E N 0.862 121.115 120.200 0.088 0.000 2.646 199 E HA 0.336 4.734 4.350 0.080 0.000 0.336 199 E C -2.258 174.372 176.600 0.049 0.000 1.027 199 E CA -1.738 54.701 56.400 0.066 0.000 0.765 199 E CB 1.512 31.252 29.700 0.066 0.000 1.545 199 E HN 0.229 nan 8.360 nan 0.000 0.382 200 P HA -0.036 nan 4.420 nan 0.000 0.234 200 P C 0.162 177.443 177.300 -0.032 0.000 1.167 200 P CA 0.419 63.520 63.100 0.002 0.000 0.763 200 P CB 0.248 31.950 31.700 0.003 0.000 0.835 201 R N -0.706 119.785 120.500 -0.015 0.000 2.552 201 R HA 0.193 4.581 4.340 0.080 0.000 0.314 201 R C 1.611 177.899 176.300 -0.020 0.000 1.041 201 R CA -0.248 55.834 56.100 -0.031 0.000 1.076 201 R CB -0.090 30.205 30.300 -0.008 0.000 1.290 201 R HN -0.032 nan 8.270 nan 0.000 0.563 202 V N 1.068 120.980 119.914 -0.004 0.000 2.282 202 V HA -0.348 3.820 4.120 0.080 0.000 0.249 202 V C 2.502 178.624 176.094 0.047 0.000 1.057 202 V CA 2.433 64.768 62.300 0.059 0.000 1.032 202 V CB -0.595 31.327 31.823 0.164 0.000 0.645 202 V HN 0.486 nan 8.190 nan 0.000 0.447 203 A N -0.437 122.269 122.820 -0.191 0.000 1.865 203 A HA -0.296 4.072 4.320 0.080 0.000 0.217 203 A C 2.343 179.911 177.584 -0.025 0.000 1.191 203 A CA 2.062 53.922 52.037 -0.296 0.000 0.623 203 A CB -0.640 17.886 19.000 -0.790 0.000 0.826 203 A HN 0.630 nan 8.150 nan 0.000 0.444 204 E N 0.119 120.306 120.200 -0.023 0.000 2.070 204 E HA -0.225 4.173 4.350 0.080 0.000 0.197 204 E C 2.009 178.630 176.600 0.035 0.000 1.004 204 E CA 1.679 58.096 56.400 0.029 0.000 0.805 204 E CB -0.289 29.414 29.700 0.006 0.000 0.744 204 E HN 0.642 nan 8.360 nan 0.000 0.451 205 L N 0.539 121.791 121.223 0.049 0.000 2.027 205 L HA -0.182 4.206 4.340 0.080 0.000 0.206 205 L C 2.846 179.812 176.870 0.161 0.000 1.074 205 L CA 0.805 55.699 54.840 0.089 0.000 0.745 205 L CB -0.480 41.639 42.059 0.099 0.000 0.898 205 L HN 0.206 nan 8.230 nan 0.000 0.433 206 L N -0.258 121.059 121.223 0.157 0.000 2.079 206 L HA -0.235 4.153 4.340 0.080 0.000 0.210 206 L C 2.338 179.308 176.870 0.166 0.000 1.081 206 L CA 1.262 56.214 54.840 0.188 0.000 0.752 206 L CB -0.326 41.846 42.059 0.189 0.000 0.896 206 L HN 0.308 nan 8.230 nan 0.000 0.433 207 L N -1.282 119.997 121.223 0.095 0.000 2.610 207 L HA -0.055 4.333 4.340 0.080 0.000 0.232 207 L C 1.990 178.862 176.870 0.003 0.000 1.149 207 L CA 0.152 55.012 54.840 0.033 0.000 0.872 207 L CB -0.166 41.868 42.059 -0.042 0.000 0.992 207 L HN 0.102 nan 8.230 nan 0.000 0.447 208 S N -2.078 113.617 115.700 -0.008 0.000 2.593 208 S HA 0.117 4.635 4.470 0.080 0.000 0.217 208 S C 0.422 174.835 174.600 -0.311 0.000 0.966 208 S CA 0.007 58.117 58.200 -0.149 0.000 0.914 208 S CB -0.191 62.894 63.200 -0.191 0.000 0.776 208 S HN 0.367 nan 8.310 nan 0.000 0.523 209 H N 0.966 120.049 119.070 0.022 0.000 2.797 209 H HA 0.347 4.943 4.556 0.067 0.000 0.362 209 H C -2.656 172.687 175.328 0.026 0.000 1.183 209 H CA -2.093 53.971 56.048 0.027 0.000 1.197 209 H CB 0.461 30.244 29.762 0.035 0.000 1.835 209 H HN -0.021 nan 8.280 nan 0.000 0.567 210 P HA -0.036 nan 4.420 nan 0.000 0.261 210 P C -0.015 177.340 177.300 0.091 0.000 1.183 210 P CA 0.339 63.496 63.100 0.096 0.000 0.761 210 P CB 0.428 32.181 31.700 0.088 0.000 0.785 211 T N 0.077 114.671 114.554 0.067 0.000 2.724 211 T HA 0.634 5.032 4.350 0.080 0.000 0.274 211 T C -0.435 174.297 174.700 0.053 0.000 0.984 211 T CA -0.763 61.374 62.100 0.063 0.000 1.024 211 T CB 1.716 70.616 68.868 0.054 0.000 1.320 211 T HN 0.576 nan 8.240 nan 0.000 0.555 212 Q N -0.420 119.412 119.800 0.054 0.000 2.484 212 Q HA 0.640 5.029 4.340 0.080 0.000 0.285 212 Q C -0.682 175.346 176.000 0.047 0.000 1.097 212 Q CA -1.106 54.727 55.803 0.051 0.000 0.802 212 Q CB 1.639 30.412 28.738 0.059 0.000 1.444 212 Q HN 0.847 nan 8.270 nan 0.000 0.429 213 T N -1.622 112.958 114.554 0.043 0.000 2.882 213 T HA 0.159 4.557 4.350 0.080 0.000 0.287 213 T C 0.861 175.593 174.700 0.052 0.000 1.014 213 T CA -0.028 62.096 62.100 0.040 0.000 1.049 213 T CB 1.428 70.315 68.868 0.031 0.000 1.001 213 T HN 0.652 nan 8.240 nan 0.000 0.525 214 S N 0.334 116.065 115.700 0.052 0.000 2.399 214 S HA -0.116 4.403 4.470 0.080 0.000 0.231 214 S C 1.793 176.432 174.600 0.064 0.000 1.022 214 S CA 1.525 59.764 58.200 0.064 0.000 0.983 214 S CB -0.601 62.633 63.200 0.056 0.000 0.803 214 S HN 0.833 nan 8.310 nan 0.000 0.480 215 E N 0.748 120.976 120.200 0.047 0.000 2.107 215 E HA -0.070 4.328 4.350 0.080 0.000 0.191 215 E C 2.337 178.966 176.600 0.047 0.000 0.982 215 E CA 0.935 57.359 56.400 0.041 0.000 0.809 215 E CB -0.133 29.582 29.700 0.026 0.000 0.756 215 E HN 0.552 nan 8.360 nan 0.000 0.459 216 Q N -0.307 119.522 119.800 0.048 0.000 2.084 216 Q HA -0.188 4.201 4.340 0.080 0.000 0.202 216 Q C 2.330 178.370 176.000 0.067 0.000 0.978 216 Q CA 1.347 57.179 55.803 0.048 0.000 0.844 216 Q CB -0.283 28.482 28.738 0.045 0.000 0.898 216 Q HN 0.379 nan 8.270 nan 0.000 0.426 217 C N -0.178 119.174 119.300 0.088 0.000 2.453 217 C HA -0.031 4.477 4.460 0.080 0.000 0.277 217 C C 2.715 177.813 174.990 0.180 0.000 1.262 217 C CA 1.142 60.236 59.018 0.127 0.000 1.718 217 C CB -1.229 26.596 27.740 0.142 0.000 2.031 217 C HN 0.714 nan 8.230 nan 0.000 0.480 218 G N -0.674 108.216 108.800 0.150 0.000 2.440 218 G HA2 -0.244 3.764 3.960 0.080 0.000 0.218 218 G HA3 -0.244 3.764 3.960 0.080 0.000 0.218 218 G C 1.602 176.574 174.900 0.120 0.000 1.154 218 G CA 0.980 46.164 45.100 0.139 0.000 0.767 218 G HN 0.755 nan 8.290 nan 0.000 0.552 219 Q N -0.016 119.829 119.800 0.075 0.000 2.079 219 Q HA -0.050 4.339 4.340 0.080 0.000 0.200 219 Q C 2.476 178.501 176.000 0.041 0.000 0.974 219 Q CA 1.086 56.914 55.803 0.043 0.000 0.840 219 Q CB -0.104 28.648 28.738 0.022 0.000 0.898 219 Q HN 0.328 nan 8.270 nan 0.000 0.430 220 N N -0.036 118.693 118.700 0.049 0.000 2.331 220 N HA -0.109 4.679 4.740 0.080 0.000 0.180 220 N C 1.359 176.863 175.510 -0.010 0.000 1.019 220 N CA 0.664 53.708 53.050 -0.009 0.000 0.881 220 N CB -0.136 38.348 38.487 -0.006 0.000 0.972 220 N HN 0.145 nan 8.380 nan 0.000 0.435 221 F N 1.855 121.765 119.950 -0.066 0.000 2.102 221 F HA -0.125 4.448 4.527 0.076 0.000 0.298 221 F C 2.166 177.909 175.800 -0.095 0.000 1.105 221 F CA 0.865 58.833 58.000 -0.054 0.000 1.239 221 F CB -0.556 38.462 39.000 0.029 0.000 0.991 221 F HN -0.228 nan 8.300 nan 0.000 0.474 222 V N 0.652 120.718 119.914 0.253 0.000 2.427 222 V HA -0.269 3.899 4.120 0.080 0.000 0.248 222 V C 2.469 178.556 176.094 -0.012 0.000 1.051 222 V CA 1.788 64.151 62.300 0.105 0.000 1.048 222 V CB -0.683 31.152 31.823 0.021 0.000 0.666 222 V HN 0.231 nan 8.190 nan 0.000 0.456 223 K N 0.424 120.778 120.400 -0.078 0.000 2.097 223 K HA -0.132 4.236 4.320 0.080 0.000 0.206 223 K C 2.322 178.713 176.600 -0.350 0.000 1.049 223 K CA 1.541 57.722 56.287 -0.175 0.000 0.933 223 K CB -0.468 31.926 32.500 -0.175 0.000 0.717 223 K HN 0.487 nan 8.250 nan 0.000 0.442 224 A N 1.665 124.176 122.820 -0.516 0.000 1.902 224 A HA -0.130 4.239 4.320 0.080 0.000 0.217 224 A C 2.184 179.398 177.584 -0.615 0.000 1.181 224 A CA 1.155 52.587 52.037 -1.009 0.000 0.623 224 A CB -0.540 17.726 19.000 -1.224 0.000 0.818 224 A HN 0.168 nan 8.150 nan 0.000 0.443 225 I N -0.354 120.076 120.570 -0.233 0.000 2.226 225 I HA -0.275 3.943 4.170 0.080 0.000 0.245 225 I C 2.437 178.519 176.117 -0.059 0.000 1.100 225 I CA 1.716 63.007 61.300 -0.015 0.000 1.374 225 I CB -0.454 37.647 38.000 0.167 0.000 1.057 225 I HN 0.449 nan 8.210 nan 0.000 0.413 226 E N 0.839 120.986 120.200 -0.087 0.000 2.150 226 E HA -0.155 4.243 4.350 0.080 0.000 0.193 226 E C 2.303 178.854 176.600 -0.081 0.000 0.985 226 E CA 1.027 57.389 56.400 -0.063 0.000 0.814 226 E CB -0.142 29.521 29.700 -0.061 0.000 0.752 226 E HN 0.503 nan 8.360 nan 0.000 0.466 227 A N 1.734 124.462 122.820 -0.153 0.000 1.972 227 A HA -0.230 4.138 4.320 0.080 0.000 0.219 227 A C 1.110 178.678 177.584 -0.027 0.000 1.169 227 A CA 0.908 52.894 52.037 -0.084 0.000 0.635 227 A CB -0.619 18.311 19.000 -0.117 0.000 0.810 227 A HN 0.480 nan 8.150 nan 0.000 0.446 228 N N -0.611 118.031 118.700 -0.095 0.000 2.686 228 N HA -0.147 4.641 4.740 0.080 0.000 0.261 228 N C -1.104 174.424 175.510 0.029 0.000 1.001 228 N CA 0.413 53.448 53.050 -0.025 0.000 0.764 228 N CB -0.596 37.916 38.487 0.042 0.000 0.898 228 N HN 0.499 nan 8.380 nan 0.000 0.544 229 K N 1.830 122.238 120.400 0.013 0.000 2.292 229 K HA 0.121 4.489 4.320 0.080 0.000 0.270 229 K C -0.194 176.464 176.600 0.097 0.000 1.062 229 K CA -0.683 55.639 56.287 0.059 0.000 0.916 229 K CB 0.978 33.518 32.500 0.065 0.000 1.166 229 K HN 0.276 nan 8.250 nan 0.000 0.458 230 N N 1.043 119.808 118.700 0.108 0.000 2.454 230 N HA 0.007 4.795 4.740 0.080 0.000 0.260 230 N C 0.991 176.523 175.510 0.037 0.000 1.218 230 N CA 1.681 54.803 53.050 0.120 0.000 0.904 230 N CB 0.413 38.935 38.487 0.058 0.000 1.065 230 N HN 0.783 nan 8.380 nan 0.000 0.462 231 G N 1.389 110.213 108.800 0.041 0.000 2.179 231 G HA2 -0.201 3.807 3.960 0.080 0.000 0.260 231 G HA3 -0.201 3.807 3.960 0.080 0.000 0.260 231 G C 0.240 175.069 174.900 -0.118 0.000 0.977 231 G CA 0.276 45.348 45.100 -0.046 0.000 0.641 231 G HN 0.974 nan 8.290 nan 0.000 0.533 232 A N -0.116 122.610 122.820 -0.156 0.000 2.425 232 A HA 0.666 5.034 4.320 0.080 0.000 0.249 232 A C 0.453 177.789 177.584 -0.415 0.000 1.084 232 A CA 0.272 52.015 52.037 -0.491 0.000 0.781 232 A CB 0.256 18.675 19.000 -0.968 0.000 1.019 232 A HN 0.855 nan 8.150 nan 0.000 0.490 233 I N 2.025 122.319 120.570 -0.461 0.000 2.460 233 I HA 0.150 4.368 4.170 0.080 0.000 0.277 233 I C -1.028 174.994 176.117 -0.159 0.000 1.057 233 I CA -0.047 61.139 61.300 -0.190 0.000 1.179 233 I CB 0.475 38.392 38.000 -0.139 0.000 1.329 233 I HN 0.704 nan 8.210 nan 0.000 0.478 234 W N 5.624 126.975 121.300 0.085 0.000 2.311 234 W HA 0.314 5.017 4.660 0.073 0.000 0.310 234 W C 0.597 177.197 176.519 0.136 0.000 1.274 234 W CA -0.571 56.809 57.345 0.058 0.000 1.215 234 W CB 0.723 30.171 29.460 -0.021 0.000 1.227 234 W HN 0.297 nan 8.180 nan 0.000 0.523 235 K N 4.642 125.284 120.400 0.404 0.000 2.293 235 K HA 0.377 4.745 4.320 0.080 0.000 0.267 235 K C -0.889 175.854 176.600 0.239 0.000 1.010 235 K CA -0.498 55.998 56.287 0.349 0.000 0.875 235 K CB 0.474 33.186 32.500 0.353 0.000 1.106 235 K HN 0.521 nan 8.250 nan 0.000 0.450 236 L N 4.412 125.737 121.223 0.169 0.000 2.360 236 L HA 0.336 4.724 4.340 0.080 0.000 0.265 236 L C -0.772 176.160 176.870 0.104 0.000 1.066 236 L CA -0.685 54.221 54.840 0.110 0.000 0.929 236 L CB 0.493 42.592 42.059 0.068 0.000 1.306 236 L HN 0.688 nan 8.230 nan 0.000 0.434 237 D N 3.102 123.567 120.400 0.108 0.000 2.646 237 D HA 0.472 5.161 4.640 0.080 0.000 0.245 237 D C 0.452 176.801 176.300 0.081 0.000 1.099 237 D CA -0.379 53.679 54.000 0.096 0.000 0.849 237 D CB 1.958 42.825 40.800 0.112 0.000 1.448 237 D HN 0.356 nan 8.370 nan 0.000 0.489 238 L N 3.119 124.385 121.223 0.072 0.000 3.678 238 L HA -0.263 4.126 4.340 0.080 0.000 0.425 238 L C 1.201 178.104 176.870 0.056 0.000 1.240 238 L CA 0.456 55.334 54.840 0.062 0.000 0.876 238 L CB -1.874 40.221 42.059 0.061 0.000 1.766 238 L HN 0.883 nan 8.230 nan 0.000 0.917 239 G N -1.097 107.737 108.800 0.056 0.000 2.189 239 G HA2 -0.334 3.674 3.960 0.080 0.000 0.267 239 G HA3 -0.334 3.674 3.960 0.080 0.000 0.267 239 G C 0.332 175.259 174.900 0.045 0.000 0.975 239 G CA 1.064 46.193 45.100 0.048 0.000 0.644 239 G HN 0.925 nan 8.290 nan 0.000 0.537 240 T N -2.328 112.259 114.554 0.054 0.000 2.950 240 T HA 0.758 5.156 4.350 0.080 0.000 0.288 240 T C -0.490 174.250 174.700 0.065 0.000 1.035 240 T CA -0.603 61.529 62.100 0.054 0.000 1.028 240 T CB 2.535 71.439 68.868 0.060 0.000 1.109 240 T HN 1.171 nan 8.240 nan 0.000 0.514 241 L N 1.072 122.333 121.223 0.062 0.000 2.343 241 L HA 0.705 5.093 4.340 0.080 0.000 0.278 241 L C -0.547 176.432 176.870 0.183 0.000 0.996 241 L CA -0.299 54.591 54.840 0.083 0.000 0.831 241 L CB 1.154 43.184 42.059 -0.048 0.000 1.232 241 L HN 0.984 nan 8.230 nan 0.000 0.413 242 E N 4.021 124.389 120.200 0.281 0.000 2.331 242 E HA 0.745 5.143 4.350 0.080 0.000 0.275 242 E C -1.704 175.061 176.600 0.275 0.000 0.895 242 E CA -0.968 55.590 56.400 0.264 0.000 0.753 242 E CB 2.068 31.855 29.700 0.145 0.000 1.216 242 E HN 0.790 nan 8.360 nan 0.000 0.434 243 A N 4.616 127.490 122.820 0.090 0.000 2.260 243 A HA 0.520 4.888 4.320 0.080 0.000 0.308 243 A C -0.040 177.453 177.584 -0.152 0.000 1.254 243 A CA -0.640 51.258 52.037 -0.232 0.000 0.874 243 A CB -0.192 18.453 19.000 -0.592 0.000 1.153 243 A HN 0.562 nan 8.150 nan 0.000 0.527 244 I N -0.315 120.160 120.570 -0.158 0.000 2.577 244 I HA 0.544 4.763 4.170 0.080 0.000 0.300 244 I C 0.247 176.278 176.117 -0.142 0.000 0.990 244 I CA -0.582 60.626 61.300 -0.154 0.000 1.283 244 I CB 1.236 39.090 38.000 -0.243 0.000 1.411 244 I HN 0.628 nan 8.210 nan 0.000 0.515 245 E N 5.857 125.990 120.200 -0.113 0.000 2.146 245 E HA 0.066 4.464 4.350 0.080 0.000 0.282 245 E C -1.471 175.108 176.600 -0.035 0.000 0.989 245 E CA -0.686 55.670 56.400 -0.073 0.000 0.799 245 E CB 0.936 30.584 29.700 -0.087 0.000 1.088 245 E HN 0.749 nan 8.360 nan 0.000 0.397 246 W N 4.933 126.120 121.300 -0.187 0.000 2.303 246 W HA 0.071 4.774 4.660 0.072 0.000 0.318 246 W C -0.513 175.913 176.519 -0.154 0.000 1.362 246 W CA -0.240 57.007 57.345 -0.164 0.000 1.234 246 W CB 1.048 30.434 29.460 -0.123 0.000 1.248 246 W HN 0.419 nan 8.180 nan 0.000 0.546 247 T N 6.767 120.947 114.554 -0.624 0.000 2.916 247 T HA -0.002 4.396 4.350 0.080 0.000 0.303 247 T C 0.455 174.860 174.700 -0.493 0.000 1.025 247 T CA 0.004 61.755 62.100 -0.581 0.000 1.142 247 T CB 0.612 69.003 68.868 -0.796 0.000 0.947 247 T HN 0.074 nan 8.240 nan 0.000 0.544 248 K N 3.112 123.310 120.400 -0.336 0.000 2.244 248 K HA 0.111 4.479 4.320 0.080 0.000 0.263 248 K C 0.766 177.254 176.600 -0.186 0.000 1.103 248 K CA -0.250 55.938 56.287 -0.166 0.000 0.966 248 K CB 0.211 32.650 32.500 -0.102 0.000 1.429 248 K HN 0.660 nan 8.250 nan 0.000 0.434 249 H N 0.057 119.144 119.070 0.029 0.000 2.448 249 H HA -0.035 4.568 4.556 0.079 0.000 0.292 249 H C 0.103 175.537 175.328 0.176 0.000 1.035 249 H CA 0.676 56.762 56.048 0.063 0.000 1.349 249 H CB 0.477 30.269 29.762 0.050 0.000 1.425 249 H HN 0.501 nan 8.280 nan 0.000 0.539 250 W N 1.026 122.372 121.300 0.076 0.000 3.217 250 W HA 0.333 5.040 4.660 0.079 0.000 0.323 250 W C -1.964 174.523 176.519 -0.054 0.000 1.216 250 W CA -0.775 56.575 57.345 0.009 0.000 1.194 250 W CB 1.602 31.077 29.460 0.025 0.000 1.397 250 W HN -0.290 nan 8.180 nan 0.000 0.537 251 D N 1.683 121.405 120.400 -1.131 0.000 2.593 251 D HA 0.194 4.882 4.640 0.080 0.000 0.251 251 D C 0.917 176.076 176.300 -1.902 0.000 1.140 251 D CA 0.042 53.318 54.000 -1.207 0.000 0.855 251 D CB 2.239 42.548 40.800 -0.818 0.000 1.267 251 D HN 0.361 nan 8.370 nan 0.000 0.532 252 S N 2.950 117.728 115.700 -1.537 0.000 2.481 252 S HA -0.130 4.389 4.470 0.080 0.000 0.231 252 S C 0.833 175.158 174.600 -0.459 0.000 0.996 252 S CA 0.773 58.358 58.200 -1.025 0.000 0.942 252 S CB -0.302 62.646 63.200 -0.421 0.000 0.768 252 S HN 0.684 nan 8.310 nan 0.000 0.520 253 H N 0.036 118.907 119.070 -0.332 0.000 3.641 253 H HA -0.141 4.464 4.556 0.081 0.000 0.193 253 H C 0.243 175.502 175.328 -0.116 0.000 1.013 253 H CA 1.413 57.350 56.048 -0.186 0.000 1.212 253 H CB -2.432 27.244 29.762 -0.143 0.000 1.089 253 H HN 0.826 nan 8.280 nan 0.000 0.339 254 I N 0.000 120.552 120.570 -0.029 0.000 2.984 254 I HA 0.000 4.218 4.170 0.080 0.000 0.288 254 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 254 I CB 0.000 38.008 38.000 0.014 0.000 1.214 254 I HN 0.000 nan 8.210 nan 0.000 0.494