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 1bmc_1_A DATA FIRST_RESID 7 DATA SEQUENCE TVIKNETGTI SISQLNKNVW VHTELXXXXX XXXPSNGLVL NTSKGLVLVD DATA SEQUENCE SSWDDKLTKE LIEMVEKKFQ KRVTDVIITH AHADRIGGIK TLKERGIKAH DATA SEQUENCE STALTAELAK KNGYEEPLGD LQTVTNLKFG NMKVETFYPG KGHTEDNIVV DATA SEQUENCE WLPQYNILVG GCLVKSTSAK DLGNVADAYV NEWSTSIENV LKRYRNINAV DATA SEQUENCE VPGHGEVGDK GLLLHTLDLL K 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.661 174.700 -0.065 0.000 1.109 7 T CA 0.000 62.031 62.100 -0.116 0.000 1.349 7 T CB 0.000 68.905 68.868 0.062 0.000 0.612 8 V N 2.141 122.107 119.914 0.086 0.000 2.488 8 V HA 0.605 4.725 4.120 -0.001 0.000 0.293 8 V C -1.293 174.900 176.094 0.166 0.000 1.027 8 V CA -0.611 61.768 62.300 0.131 0.000 0.862 8 V CB 1.261 33.119 31.823 0.058 0.000 1.008 8 V HN 0.747 nan 8.190 nan 0.000 0.428 9 I N 5.006 125.712 120.570 0.226 0.000 2.465 9 I HA 0.617 4.786 4.170 -0.001 0.000 0.291 9 I C -0.101 176.085 176.117 0.114 0.000 1.014 9 I CA -0.385 61.003 61.300 0.146 0.000 1.093 9 I CB 2.065 40.136 38.000 0.118 0.000 1.267 9 I HN 0.498 nan 8.210 nan 0.000 0.431 10 K N 4.128 124.573 120.400 0.074 0.000 2.385 10 K HA 0.511 4.831 4.320 -0.001 0.000 0.248 10 K C -0.108 176.517 176.600 0.041 0.000 0.955 10 K CA -1.037 55.287 56.287 0.062 0.000 0.816 10 K CB 1.500 34.033 32.500 0.056 0.000 1.250 10 K HN 0.575 nan 8.250 nan 0.000 0.434 11 N N 1.233 119.956 118.700 0.038 0.000 2.135 11 N HA -0.040 4.699 4.740 -0.001 0.000 0.237 11 N C -0.760 174.764 175.510 0.023 0.000 1.267 11 N CA 0.449 53.514 53.050 0.026 0.000 0.953 11 N CB -0.212 38.291 38.487 0.027 0.000 1.094 11 N HN 0.577 nan 8.380 nan 0.000 0.414 12 E N -1.823 118.389 120.200 0.021 0.000 2.378 12 E HA 0.399 4.748 4.350 -0.001 0.000 0.282 12 E C -1.435 175.176 176.600 0.018 0.000 0.910 12 E CA -0.559 55.852 56.400 0.018 0.000 0.816 12 E CB 1.171 30.878 29.700 0.012 0.000 1.359 12 E HN 0.610 nan 8.360 nan 0.000 0.397 13 T N 1.996 116.561 114.554 0.019 0.000 0.541 13 T HA 0.005 4.355 4.350 -0.001 0.000 0.774 13 T C 0.800 175.512 174.700 0.019 0.000 0.992 13 T CA 1.582 63.692 62.100 0.016 0.000 4.077 13 T CB -0.161 68.713 68.868 0.010 0.000 2.303 13 T HN 1.701 nan 8.240 nan 0.000 0.398 14 G N 3.024 111.834 108.800 0.017 0.000 2.338 14 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.296 14 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.296 14 G C 0.360 175.283 174.900 0.039 0.000 1.040 14 G CA 1.133 46.245 45.100 0.019 0.000 1.004 14 G HN 2.331 nan 8.290 nan 0.000 0.509 15 T N -1.851 112.728 114.554 0.042 0.000 2.906 15 T HA 0.408 4.757 4.350 -0.001 0.000 0.329 15 T C 0.561 175.306 174.700 0.075 0.000 1.091 15 T CA 0.237 62.369 62.100 0.053 0.000 1.127 15 T CB 1.192 70.091 68.868 0.051 0.000 1.035 15 T HN 0.739 nan 8.240 nan 0.000 0.547 16 I N 1.581 122.196 120.570 0.075 0.000 2.582 16 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 16 I C -0.509 175.663 176.117 0.092 0.000 1.066 16 I CA -0.943 60.412 61.300 0.091 0.000 1.053 16 I CB 2.457 40.499 38.000 0.069 0.000 1.241 16 I HN 0.797 nan 8.210 nan 0.000 0.421 17 S N 6.296 122.067 115.700 0.117 0.000 2.546 17 S HA 0.610 5.080 4.470 -0.001 0.000 0.272 17 S C -0.676 174.033 174.600 0.182 0.000 1.140 17 S CA -0.651 57.626 58.200 0.129 0.000 0.920 17 S CB 2.144 65.408 63.200 0.107 0.000 1.083 17 S HN 0.565 nan 8.310 nan 0.000 0.476 18 I N -0.151 120.567 120.570 0.247 0.000 2.382 18 I HA 0.724 4.894 4.170 -0.001 0.000 0.286 18 I C -0.366 176.051 176.117 0.501 0.000 1.002 18 I CA -0.404 61.146 61.300 0.416 0.000 1.135 18 I CB 1.512 39.780 38.000 0.447 0.000 1.288 18 I HN 0.388 nan 8.210 nan 0.000 0.448 19 S N 4.882 120.754 115.700 0.287 0.000 2.690 19 S HA 0.456 4.926 4.470 -0.001 0.000 0.291 19 S C -0.557 173.872 174.600 -0.285 0.000 1.138 19 S CA -0.727 57.481 58.200 0.014 0.000 1.013 19 S CB 1.865 65.050 63.200 -0.024 0.000 1.053 19 S HN 0.785 nan 8.310 nan 0.000 0.539 20 Q N 0.956 120.345 119.800 -0.685 0.000 2.337 20 Q HA 0.580 4.920 4.340 -0.001 0.000 0.266 20 Q C -1.091 174.561 176.000 -0.579 0.000 1.023 20 Q CA -0.529 54.596 55.803 -1.129 0.000 0.829 20 Q CB 0.915 28.624 28.738 -1.715 0.000 1.306 20 Q HN 0.654 nan 8.270 nan 0.000 0.449 21 L N 1.372 122.305 121.223 -0.483 0.000 2.884 21 L HA 0.402 4.741 4.340 -0.001 0.000 0.199 21 L C 0.978 177.666 176.870 -0.303 0.000 1.828 21 L CA -1.025 53.636 54.840 -0.299 0.000 2.124 21 L CB -0.044 41.870 42.059 -0.240 0.000 2.736 21 L HN 0.771 nan 8.230 nan 0.000 0.592 22 N N 0.922 119.480 118.700 -0.237 0.000 2.202 22 N HA -0.063 4.676 4.740 -0.001 0.000 0.218 22 N C -0.384 175.039 175.510 -0.146 0.000 1.328 22 N CA -0.442 52.509 53.050 -0.165 0.000 0.884 22 N CB 0.413 38.834 38.487 -0.111 0.000 1.106 22 N HN 0.227 nan 8.380 nan 0.000 0.439 23 K N 0.122 120.507 120.400 -0.025 0.000 2.336 23 K HA -0.031 4.289 4.320 -0.001 0.000 0.262 23 K C 0.091 176.742 176.600 0.085 0.000 0.992 23 K CA 0.214 56.554 56.287 0.088 0.000 0.927 23 K CB -0.093 32.480 32.500 0.121 0.000 0.956 23 K HN 0.787 nan 8.250 nan 0.000 0.495 24 N N -0.442 118.391 118.700 0.222 0.000 2.924 24 N HA -0.197 4.543 4.740 -0.001 0.000 0.210 24 N C -1.153 174.397 175.510 0.068 0.000 0.902 24 N CA 1.501 54.638 53.050 0.145 0.000 1.061 24 N CB -1.090 37.454 38.487 0.095 0.000 0.985 24 N HN 0.255 nan 8.380 nan 0.000 0.600 25 V N 0.764 120.668 119.914 -0.016 0.000 2.349 25 V HA 0.510 4.629 4.120 -0.001 0.000 0.284 25 V C -0.515 175.574 176.094 -0.009 0.000 1.014 25 V CA -0.610 61.629 62.300 -0.102 0.000 0.826 25 V CB 0.845 32.420 31.823 -0.414 0.000 1.009 25 V HN 0.201 nan 8.190 nan 0.000 0.431 26 W N 3.046 124.280 121.300 -0.111 0.000 2.762 26 W HA 0.781 5.441 4.660 -0.001 0.000 0.355 26 W C -0.509 175.978 176.519 -0.053 0.000 1.124 26 W CA -0.751 56.569 57.345 -0.042 0.000 1.141 26 W CB 1.783 31.266 29.460 0.038 0.000 1.432 26 W HN 0.234 nan 8.180 nan 0.000 0.586 27 V N 1.362 121.397 119.914 0.201 0.000 2.555 27 V HA 0.335 4.454 4.120 -0.001 0.000 0.302 27 V C -0.728 175.466 176.094 0.167 0.000 1.038 27 V CA -1.003 61.350 62.300 0.089 0.000 0.887 27 V CB 1.223 33.047 31.823 0.002 0.000 0.991 27 V HN 0.553 nan 8.190 nan 0.000 0.434 28 H N 0.774 119.874 119.070 0.050 0.000 2.481 28 H HA 0.819 5.375 4.556 -0.001 0.000 0.333 28 H C -0.340 174.997 175.328 0.016 0.000 1.066 28 H CA -0.447 55.627 56.048 0.043 0.000 1.209 28 H CB 1.755 31.521 29.762 0.008 0.000 1.445 28 H HN 0.682 nan 8.280 nan 0.000 0.488 29 T N 1.475 116.110 114.554 0.134 0.000 2.893 29 T HA 0.632 4.982 4.350 -0.001 0.000 0.293 29 T C -0.753 174.033 174.700 0.144 0.000 1.027 29 T CA -0.980 61.160 62.100 0.066 0.000 0.988 29 T CB 2.124 71.008 68.868 0.028 0.000 1.043 29 T HN 0.685 nan 8.240 nan 0.000 0.461 30 E N 1.577 121.878 120.200 0.168 0.000 2.343 30 E HA 0.748 5.097 4.350 -0.001 0.000 0.270 30 E C -1.000 175.784 176.600 0.307 0.000 0.895 30 E CA -0.700 55.835 56.400 0.225 0.000 0.767 30 E CB 1.754 31.616 29.700 0.270 0.000 1.248 30 E HN 0.519 nan 8.360 nan 0.000 0.440 41 S N 1.257 116.934 115.700 -0.039 0.000 2.571 41 S HA 0.694 5.164 4.470 -0.001 0.000 0.284 41 S C -0.843 173.603 174.600 -0.256 0.000 1.128 41 S CA -0.615 57.337 58.200 -0.414 0.000 0.970 41 S CB 0.706 63.622 63.200 -0.474 0.000 1.039 41 S HN 0.409 nan 8.310 nan 0.000 0.485 42 N N 1.405 119.929 118.700 -0.294 0.000 2.502 42 N HA 0.889 5.628 4.740 -0.001 0.000 0.280 42 N C 0.197 175.442 175.510 -0.442 0.000 1.223 42 N CA -0.309 52.576 53.050 -0.275 0.000 0.966 42 N CB 1.494 39.881 38.487 -0.167 0.000 1.203 42 N HN 0.850 nan 8.380 nan 0.000 0.565 43 G N -0.986 107.441 108.800 -0.621 0.000 2.495 43 G HA2 0.518 4.478 3.960 -0.001 0.000 0.294 43 G HA3 0.518 4.478 3.960 -0.001 0.000 0.294 43 G C -2.078 172.522 174.900 -0.499 0.000 1.397 43 G CA -0.370 44.275 45.100 -0.758 0.000 0.790 43 G HN 0.314 nan 8.290 nan 0.000 0.486 44 L N -0.709 120.407 121.223 -0.178 0.000 2.323 44 L HA 0.837 5.176 4.340 -0.001 0.000 0.265 44 L C -0.423 176.515 176.870 0.115 0.000 1.012 44 L CA -0.920 53.913 54.840 -0.011 0.000 0.820 44 L CB 2.392 44.424 42.059 -0.045 0.000 1.334 44 L HN 0.414 nan 8.230 nan 0.000 0.427 45 V N 3.596 123.536 119.914 0.043 0.000 2.447 45 V HA 0.432 4.552 4.120 -0.001 0.000 0.292 45 V C -0.600 175.404 176.094 -0.150 0.000 1.021 45 V CA -0.549 61.696 62.300 -0.091 0.000 0.850 45 V CB 1.562 33.280 31.823 -0.175 0.000 1.005 45 V HN 0.446 nan 8.190 nan 0.000 0.426 46 L N 4.275 125.381 121.223 -0.195 0.000 2.265 46 L HA 0.520 4.859 4.340 -0.001 0.000 0.289 46 L C 0.288 177.030 176.870 -0.215 0.000 1.033 46 L CA -0.355 54.383 54.840 -0.171 0.000 0.814 46 L CB 0.986 42.951 42.059 -0.157 0.000 1.203 46 L HN 0.472 nan 8.230 nan 0.000 0.423 47 N N 2.074 120.672 118.700 -0.169 0.000 2.402 47 N HA 0.186 4.925 4.740 -0.001 0.000 0.252 47 N C -0.606 174.892 175.510 -0.022 0.000 1.118 47 N CA 0.275 53.245 53.050 -0.133 0.000 0.945 47 N CB 0.946 39.436 38.487 0.005 0.000 1.147 47 N HN 0.538 nan 8.380 nan 0.000 0.495 48 T N 0.362 114.899 114.554 -0.028 0.000 2.930 48 T HA 0.262 4.612 4.350 -0.001 0.000 0.290 48 T C 1.405 176.132 174.700 0.045 0.000 1.052 48 T CA -0.526 61.593 62.100 0.032 0.000 1.017 48 T CB 0.813 69.704 68.868 0.038 0.000 1.137 48 T HN 0.502 nan 8.240 nan 0.000 0.511 49 S N 1.497 117.237 115.700 0.067 0.000 2.383 49 S HA -0.013 4.456 4.470 -0.001 0.000 0.227 49 S C 1.108 175.740 174.600 0.054 0.000 1.026 49 S CA 0.722 58.957 58.200 0.058 0.000 0.981 49 S CB -0.129 63.106 63.200 0.058 0.000 0.818 49 S HN 0.525 nan 8.310 nan 0.000 0.472 50 K N 2.468 122.910 120.400 0.070 0.000 2.862 50 K HA 0.481 4.800 4.320 -0.001 0.000 0.229 50 K C 0.915 177.543 176.600 0.047 0.000 1.107 50 K CA 0.433 56.762 56.287 0.070 0.000 1.222 50 K CB -0.518 32.048 32.500 0.110 0.000 1.067 50 K HN 0.566 nan 8.250 nan 0.000 0.464 51 G N 0.333 109.141 108.800 0.014 0.000 2.498 51 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.651 51 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.651 51 G C -1.185 173.664 174.900 -0.086 0.000 1.284 51 G CA -1.107 43.978 45.100 -0.024 0.000 0.950 51 G HN 0.142 nan 8.290 nan 0.000 0.511 52 L N -0.161 120.982 121.223 -0.133 0.000 2.292 52 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 52 L C 0.367 177.087 176.870 -0.250 0.000 1.065 52 L CA -1.046 53.660 54.840 -0.223 0.000 0.806 52 L CB 1.542 43.440 42.059 -0.268 0.000 1.175 52 L HN 0.449 nan 8.230 nan 0.000 0.431 53 V N 4.412 124.133 119.914 -0.320 0.000 2.495 53 V HA 0.440 4.560 4.120 -0.001 0.000 0.298 53 V C -0.308 175.621 176.094 -0.275 0.000 1.031 53 V CA -0.556 61.501 62.300 -0.405 0.000 0.871 53 V CB 2.209 33.547 31.823 -0.808 0.000 0.988 53 V HN 0.397 nan 8.190 nan 0.000 0.432 54 L N 4.745 125.851 121.223 -0.196 0.000 2.346 54 L HA 0.606 4.946 4.340 -0.001 0.000 0.276 54 L C -0.304 176.544 176.870 -0.036 0.000 1.006 54 L CA -0.189 54.593 54.840 -0.097 0.000 0.817 54 L CB 2.185 44.184 42.059 -0.101 0.000 1.272 54 L HN 0.424 nan 8.230 nan 0.000 0.421 55 V N 3.943 123.869 119.914 0.020 0.000 2.333 55 V HA 0.426 4.546 4.120 -0.001 0.000 0.274 55 V C -0.893 175.235 176.094 0.056 0.000 1.028 55 V CA -0.654 61.657 62.300 0.019 0.000 0.851 55 V CB 0.608 32.429 31.823 -0.002 0.000 1.000 55 V HN 0.829 nan 8.190 nan 0.000 0.456 56 D N 2.610 123.027 120.400 0.030 0.000 10.657 56 D HA -0.142 4.497 4.640 -0.001 0.000 0.325 56 D C 0.569 176.917 176.300 0.080 0.000 3.084 56 D CA 1.032 55.034 54.000 0.003 0.000 2.723 56 D CB 0.034 40.789 40.800 -0.075 0.000 1.185 56 D HN 0.757 nan 8.370 nan 0.000 0.923 57 S N 0.834 116.523 115.700 -0.018 0.000 2.792 57 S HA 0.659 5.128 4.470 -0.001 0.000 0.177 57 S C 0.659 175.245 174.600 -0.024 0.000 1.171 57 S CA 0.878 59.052 58.200 -0.044 0.000 1.839 57 S CB 1.405 64.568 63.200 -0.061 0.000 0.559 57 S HN 0.772 nan 8.310 nan 0.000 0.458 58 S N -2.152 113.504 115.700 -0.072 0.000 2.790 58 S HA 0.412 4.882 4.470 -0.001 0.000 0.292 58 S C -0.107 174.425 174.600 -0.114 0.000 1.197 58 S CA -0.490 57.639 58.200 -0.119 0.000 0.851 58 S CB -0.419 62.789 63.200 0.014 0.000 1.217 58 S HN 0.634 nan 8.310 nan 0.000 0.526 59 W N 2.183 123.505 121.300 0.036 0.000 2.301 59 W HA -0.062 4.597 4.660 -0.001 0.000 0.325 59 W C 1.004 177.559 176.519 0.061 0.000 1.250 59 W CA 1.905 59.279 57.345 0.048 0.000 1.261 59 W CB -0.320 29.169 29.460 0.047 0.000 1.157 59 W HN 0.792 nan 8.180 nan 0.000 0.473 60 D N -3.273 117.301 120.400 0.289 0.000 2.744 60 D HA 0.053 4.692 4.640 -0.001 0.000 0.304 60 D C 0.482 176.853 176.300 0.118 0.000 1.179 60 D CA -0.497 53.616 54.000 0.187 0.000 1.024 60 D CB 0.087 40.990 40.800 0.171 0.000 1.453 60 D HN -0.239 nan 8.370 nan 0.000 0.529 61 D N -0.267 120.186 120.400 0.089 0.000 2.158 61 D HA -0.152 4.488 4.640 -0.001 0.000 0.197 61 D C 1.424 177.750 176.300 0.043 0.000 0.995 61 D CA 1.529 55.562 54.000 0.055 0.000 0.846 61 D CB 0.110 40.935 40.800 0.042 0.000 0.941 61 D HN 0.310 nan 8.370 nan 0.000 0.456 62 K N 0.745 121.175 120.400 0.051 0.000 2.002 62 K HA -0.038 4.282 4.320 -0.001 0.000 0.209 62 K C 2.295 178.921 176.600 0.044 0.000 1.048 62 K CA 0.550 56.862 56.287 0.041 0.000 0.930 62 K CB -0.627 31.898 32.500 0.041 0.000 0.714 62 K HN 0.164 nan 8.250 nan 0.000 0.438 63 L N 0.925 122.192 121.223 0.074 0.000 2.201 63 L HA -0.115 4.224 4.340 -0.001 0.000 0.212 63 L C 2.409 179.302 176.870 0.038 0.000 1.105 63 L CA 1.594 56.483 54.840 0.082 0.000 0.775 63 L CB -0.993 41.165 42.059 0.165 0.000 0.913 63 L HN 0.448 nan 8.230 nan 0.000 0.440 64 T N -3.315 111.254 114.554 0.026 0.000 3.014 64 T HA -0.129 4.220 4.350 -0.001 0.000 0.263 64 T C 1.885 176.564 174.700 -0.035 0.000 1.078 64 T CA 0.559 62.645 62.100 -0.024 0.000 1.135 64 T CB 0.048 68.904 68.868 -0.019 0.000 0.895 64 T HN 0.142 nan 8.240 nan 0.000 0.480 65 K N 0.760 121.153 120.400 -0.011 0.000 2.062 65 K HA -0.003 4.317 4.320 -0.001 0.000 0.205 65 K C 2.461 179.049 176.600 -0.021 0.000 1.051 65 K CA 1.256 57.534 56.287 -0.016 0.000 0.941 65 K CB -0.061 32.437 32.500 -0.003 0.000 0.719 65 K HN 0.500 nan 8.250 nan 0.000 0.440 66 E N 0.352 120.546 120.200 -0.011 0.000 2.072 66 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 66 E C 1.962 178.547 176.600 -0.025 0.000 0.985 66 E CA 0.767 57.161 56.400 -0.010 0.000 0.801 66 E CB 0.045 29.749 29.700 0.007 0.000 0.750 66 E HN 0.150 nan 8.360 nan 0.000 0.452 67 L N 0.905 122.101 121.223 -0.045 0.000 2.027 67 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 67 L C 2.035 178.843 176.870 -0.103 0.000 1.074 67 L CA 1.580 56.368 54.840 -0.087 0.000 0.745 67 L CB -0.373 41.585 42.059 -0.169 0.000 0.898 67 L HN 0.199 nan 8.230 nan 0.000 0.433 68 I N -0.224 120.284 120.570 -0.104 0.000 2.118 68 I HA -0.349 3.821 4.170 -0.001 0.000 0.241 68 I C 2.452 178.531 176.117 -0.062 0.000 1.070 68 I CA 1.893 63.136 61.300 -0.095 0.000 1.327 68 I CB -0.511 37.441 38.000 -0.079 0.000 1.034 68 I HN 0.369 nan 8.210 nan 0.000 0.405 69 E N 0.372 120.546 120.200 -0.044 0.000 2.118 69 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 69 E C 2.197 178.783 176.600 -0.024 0.000 0.992 69 E CA 1.576 57.958 56.400 -0.029 0.000 0.804 69 E CB -0.198 29.488 29.700 -0.022 0.000 0.741 69 E HN 0.496 nan 8.360 nan 0.000 0.458 70 M N 0.372 119.958 119.600 -0.025 0.000 2.229 70 M HA -0.107 4.372 4.480 -0.001 0.000 0.264 70 M C 2.142 178.441 176.300 -0.001 0.000 1.063 70 M CA 1.126 56.416 55.300 -0.018 0.000 1.114 70 M CB 0.186 32.778 32.600 -0.012 0.000 1.387 70 M HN 0.053 nan 8.290 nan 0.000 0.420 71 V N 0.737 120.654 119.914 0.005 0.000 2.446 71 V HA -0.172 3.948 4.120 -0.001 0.000 0.244 71 V C 1.854 178.028 176.094 0.134 0.000 1.039 71 V CA 1.829 64.174 62.300 0.076 0.000 1.045 71 V CB -0.297 31.479 31.823 -0.079 0.000 0.681 71 V HN 0.528 nan 8.190 nan 0.000 0.459 72 E N -0.376 119.841 120.200 0.029 0.000 2.150 72 E HA -0.264 4.085 4.350 -0.001 0.000 0.193 72 E C 2.101 178.716 176.600 0.025 0.000 0.985 72 E CA 1.260 57.675 56.400 0.025 0.000 0.814 72 E CB -0.031 29.662 29.700 -0.012 0.000 0.752 72 E HN 0.373 nan 8.360 nan 0.000 0.466 73 K N 1.413 121.814 120.400 0.001 0.000 1.973 73 K HA -0.153 4.166 4.320 -0.001 0.000 0.212 73 K C 1.888 178.442 176.600 -0.077 0.000 1.047 73 K CA 1.432 57.700 56.287 -0.033 0.000 0.937 73 K CB 0.060 32.536 32.500 -0.039 0.000 0.721 73 K HN -0.162 nan 8.250 nan 0.000 0.440 74 K N -0.122 120.202 120.400 -0.127 0.000 2.032 74 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 74 K C 2.165 178.469 176.600 -0.494 0.000 1.048 74 K CA 1.644 57.715 56.287 -0.358 0.000 0.927 74 K CB -0.503 31.648 32.500 -0.580 0.000 0.712 74 K HN 0.226 nan 8.250 nan 0.000 0.441 75 F N 1.371 121.216 119.950 -0.175 0.000 2.789 75 F HA 0.098 4.624 4.527 -0.001 0.000 0.300 75 F C 0.354 176.097 175.800 -0.095 0.000 1.132 75 F CA -0.075 57.835 58.000 -0.150 0.000 1.404 75 F CB -0.147 38.745 39.000 -0.179 0.000 1.114 75 F HN -0.045 nan 8.300 nan 0.000 0.584 76 Q N 1.497 121.316 119.800 0.031 0.000 2.447 76 Q HA -0.242 4.098 4.340 -0.001 0.000 0.348 76 Q C -0.344 175.677 176.000 0.035 0.000 1.421 76 Q CA 0.971 56.781 55.803 0.013 0.000 0.978 76 Q CB -1.126 27.605 28.738 -0.011 0.000 1.191 76 Q HN 0.596 nan 8.270 nan 0.000 0.371 77 K N -0.031 120.394 120.400 0.041 0.000 2.625 77 K HA 0.424 4.744 4.320 -0.001 0.000 0.284 77 K C -1.017 175.583 176.600 -0.001 0.000 0.984 77 K CA -0.918 55.383 56.287 0.023 0.000 0.865 77 K CB 1.141 33.662 32.500 0.036 0.000 1.468 77 K HN -0.033 nan 8.250 nan 0.000 0.407 78 R N 1.123 121.614 120.500 -0.016 0.000 2.428 78 R HA 0.331 4.670 4.340 -0.001 0.000 0.294 78 R C -0.517 175.749 176.300 -0.056 0.000 1.000 78 R CA -0.838 55.244 56.100 -0.030 0.000 0.960 78 R CB 0.804 31.092 30.300 -0.020 0.000 1.076 78 R HN 0.286 nan 8.270 nan 0.000 0.475 79 V N 2.840 122.710 119.914 -0.072 0.000 2.521 79 V HA 0.023 4.143 4.120 -0.001 0.000 0.286 79 V C 1.565 177.615 176.094 -0.073 0.000 1.034 79 V CA 0.548 62.787 62.300 -0.100 0.000 1.045 79 V CB 0.769 32.526 31.823 -0.111 0.000 0.974 79 V HN 0.995 nan 8.190 nan 0.000 0.480 80 T N 0.216 114.726 114.554 -0.074 0.000 3.038 80 T HA 0.219 4.569 4.350 -0.001 0.000 0.244 80 T C 0.164 174.854 174.700 -0.017 0.000 1.016 80 T CA -0.030 62.052 62.100 -0.030 0.000 1.098 80 T CB 0.365 69.237 68.868 0.008 0.000 0.954 80 T HN 0.571 nan 8.240 nan 0.000 0.469 81 D N -0.017 120.351 120.400 -0.053 0.000 2.601 81 D HA 0.728 5.368 4.640 -0.001 0.000 0.230 81 D C -1.472 174.793 176.300 -0.058 0.000 1.106 81 D CA -0.443 53.557 54.000 -0.001 0.000 0.873 81 D CB 2.678 43.559 40.800 0.134 0.000 1.515 81 D HN 0.107 nan 8.370 nan 0.000 0.468 82 V N 1.367 121.289 119.914 0.013 0.000 2.808 82 V HA 0.468 4.588 4.120 -0.001 0.000 0.308 82 V C -0.681 175.474 176.094 0.101 0.000 1.099 82 V CA -0.694 61.606 62.300 0.000 0.000 0.920 82 V CB 1.973 33.772 31.823 -0.041 0.000 1.014 82 V HN 0.447 nan 8.190 nan 0.000 0.425 83 I N 5.184 125.808 120.570 0.090 0.000 2.355 83 I HA 0.475 4.645 4.170 -0.001 0.000 0.288 83 I C -0.475 175.675 176.117 0.055 0.000 0.999 83 I CA -0.281 61.095 61.300 0.128 0.000 1.163 83 I CB 1.451 39.528 38.000 0.127 0.000 1.316 83 I HN 0.419 nan 8.210 nan 0.000 0.454 84 I N 5.503 126.095 120.570 0.037 0.000 2.342 84 I HA 0.133 4.302 4.170 -0.001 0.000 0.291 84 I C 1.482 177.594 176.117 -0.008 0.000 1.010 84 I CA -0.180 61.106 61.300 -0.023 0.000 1.308 84 I CB 1.605 39.573 38.000 -0.053 0.000 1.400 84 I HN 0.666 nan 8.210 nan 0.000 0.488 85 T N 1.402 115.938 114.554 -0.029 0.000 3.043 85 T HA 0.013 4.363 4.350 -0.001 0.000 0.263 85 T C 0.446 175.214 174.700 0.113 0.000 1.094 85 T CA 0.661 62.789 62.100 0.048 0.000 1.127 85 T CB -0.190 68.726 68.868 0.080 0.000 0.905 85 T HN 0.780 nan 8.240 nan 0.000 0.490 86 H N -2.304 116.739 119.070 -0.046 0.000 3.043 86 H HA 0.523 5.078 4.556 -0.001 0.000 0.317 86 H C -0.450 174.813 175.328 -0.108 0.000 1.321 86 H CA -0.545 55.452 56.048 -0.084 0.000 1.243 86 H CB 1.108 30.814 29.762 -0.092 0.000 1.924 86 H HN 0.026 nan 8.280 nan 0.000 0.527 87 A N 1.916 124.744 122.820 0.014 0.000 2.223 87 A HA 0.058 4.377 4.320 -0.001 0.000 0.222 87 A C 0.020 177.613 177.584 0.015 0.000 1.317 87 A CA 0.116 52.116 52.037 -0.062 0.000 0.985 87 A CB -1.462 17.502 19.000 -0.059 0.000 0.858 87 A HN 0.637 nan 8.150 nan 0.000 0.496 88 H N -2.312 116.760 119.070 0.003 0.000 2.502 88 H HA 0.443 4.998 4.556 -0.001 0.000 0.338 88 H C 1.618 176.863 175.328 -0.138 0.000 1.155 88 H CA -0.556 55.503 56.048 0.018 0.000 1.237 88 H CB 1.625 31.540 29.762 0.256 0.000 1.534 88 H HN 0.280 nan 8.280 nan 0.000 0.523 89 A N 1.946 124.797 122.820 0.051 0.000 1.909 89 A HA -0.332 3.987 4.320 -0.001 0.000 0.221 89 A C 1.978 179.530 177.584 -0.054 0.000 1.223 89 A CA 2.391 54.462 52.037 0.058 0.000 0.658 89 A CB -0.736 18.414 19.000 0.249 0.000 0.831 89 A HN 0.972 nan 8.150 nan 0.000 0.462 90 D N -0.884 119.391 120.400 -0.209 0.000 2.271 90 D HA -0.209 4.431 4.640 -0.001 0.000 0.207 90 D C 1.653 177.595 176.300 -0.597 0.000 0.983 90 D CA 1.470 54.963 54.000 -0.845 0.000 0.878 90 D CB -0.382 39.610 40.800 -1.345 0.000 0.920 90 D HN 0.574 nan 8.370 nan 0.000 0.479 91 R N -0.341 119.921 120.500 -0.395 0.000 2.221 91 R HA 0.325 4.664 4.340 -0.001 0.000 0.195 91 R C 2.002 178.159 176.300 -0.238 0.000 0.956 91 R CA -0.107 55.782 56.100 -0.351 0.000 1.064 91 R CB 0.295 30.303 30.300 -0.485 0.000 1.049 91 R HN 0.246 nan 8.270 nan 0.000 0.534 92 I N 1.021 121.454 120.570 -0.230 0.000 4.025 92 I HA 0.124 4.293 4.170 -0.001 0.000 0.336 92 I C 1.491 177.555 176.117 -0.089 0.000 1.390 92 I CA -0.028 61.153 61.300 -0.198 0.000 1.099 92 I CB 0.437 38.234 38.000 -0.337 0.000 1.049 92 I HN 0.134 nan 8.210 nan 0.000 0.394 93 G N 0.530 109.323 108.800 -0.012 0.000 2.440 93 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.218 93 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.218 93 G C 1.399 176.384 174.900 0.142 0.000 1.154 93 G CA 0.811 46.001 45.100 0.150 0.000 0.767 93 G HN 0.499 nan 8.290 nan 0.000 0.552 94 G N -0.022 108.815 108.800 0.063 0.000 3.383 94 G HA2 0.263 4.223 3.960 -0.001 0.000 0.251 94 G HA3 0.263 4.223 3.960 -0.001 0.000 0.251 94 G C 1.189 176.111 174.900 0.036 0.000 1.203 94 G CA -0.060 45.069 45.100 0.048 0.000 0.852 94 G HN 0.342 nan 8.290 nan 0.000 0.531 95 I N -0.047 120.559 120.570 0.060 0.000 2.454 95 I HA -0.036 4.133 4.170 -0.001 0.000 0.254 95 I C 2.416 178.558 176.117 0.041 0.000 1.156 95 I CA 1.332 62.658 61.300 0.043 0.000 1.433 95 I CB 0.133 38.171 38.000 0.064 0.000 1.082 95 I HN 0.165 nan 8.210 nan 0.000 0.432 96 K N -0.457 119.977 120.400 0.056 0.000 2.025 96 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 96 K C 1.974 178.583 176.600 0.015 0.000 1.049 96 K CA 1.862 58.169 56.287 0.034 0.000 0.933 96 K CB -0.202 32.318 32.500 0.032 0.000 0.714 96 K HN 0.317 nan 8.250 nan 0.000 0.438 97 T N 2.406 116.969 114.554 0.013 0.000 2.674 97 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 97 T C 1.853 176.546 174.700 -0.012 0.000 1.039 97 T CA 1.523 63.623 62.100 -0.000 0.000 1.150 97 T CB -0.241 68.626 68.868 -0.002 0.000 0.864 97 T HN 0.157 nan 8.240 nan 0.000 0.427 98 L N 0.405 121.617 121.223 -0.018 0.000 2.013 98 L HA -0.197 4.143 4.340 -0.001 0.000 0.212 98 L C 2.689 179.542 176.870 -0.028 0.000 1.073 98 L CA 1.450 56.271 54.840 -0.032 0.000 0.753 98 L CB -0.632 41.403 42.059 -0.041 0.000 0.890 98 L HN 0.168 nan 8.230 nan 0.000 0.432 99 K N 0.726 121.115 120.400 -0.018 0.000 1.991 99 K HA -0.223 4.096 4.320 -0.001 0.000 0.212 99 K C 2.051 178.643 176.600 -0.013 0.000 1.049 99 K CA 1.989 58.267 56.287 -0.015 0.000 0.932 99 K CB -0.295 32.204 32.500 -0.002 0.000 0.717 99 K HN 0.558 nan 8.250 nan 0.000 0.441 100 E N -0.002 120.194 120.200 -0.008 0.000 2.110 100 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 100 E C 1.680 178.273 176.600 -0.011 0.000 0.988 100 E CA 1.141 57.536 56.400 -0.008 0.000 0.804 100 E CB -0.228 29.469 29.700 -0.005 0.000 0.745 100 E HN 0.202 nan 8.360 nan 0.000 0.458 101 R N 0.111 120.602 120.500 -0.015 0.000 2.307 101 R HA 0.070 4.409 4.340 -0.001 0.000 0.199 101 R C 1.026 177.315 176.300 -0.019 0.000 1.000 101 R CA 0.512 56.601 56.100 -0.018 0.000 1.023 101 R CB 0.162 30.449 30.300 -0.023 0.000 0.908 101 R HN 0.453 nan 8.270 nan 0.000 0.473 102 G N 1.521 110.309 108.800 -0.020 0.000 2.147 102 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 102 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 102 G C 0.091 174.975 174.900 -0.027 0.000 1.005 102 G CA -0.211 44.877 45.100 -0.020 0.000 0.713 102 G HN 0.237 nan 8.290 nan 0.000 0.515 103 I N 0.376 120.924 120.570 -0.038 0.000 2.365 103 I HA 0.265 4.435 4.170 -0.001 0.000 0.291 103 I C 0.793 176.863 176.117 -0.078 0.000 1.004 103 I CA -0.552 60.718 61.300 -0.051 0.000 1.311 103 I CB 1.197 39.163 38.000 -0.057 0.000 1.401 103 I HN -0.073 nan 8.210 nan 0.000 0.491 104 K N 5.417 125.757 120.400 -0.100 0.000 2.349 104 K HA 0.385 4.704 4.320 -0.001 0.000 0.289 104 K C -0.158 176.224 176.600 -0.363 0.000 1.064 104 K CA -0.271 55.878 56.287 -0.229 0.000 0.947 104 K CB 0.820 33.176 32.500 -0.239 0.000 1.007 104 K HN 0.715 nan 8.250 nan 0.000 0.478 105 A N 5.416 128.050 122.820 -0.309 0.000 2.366 105 A HA 0.187 4.506 4.320 -0.001 0.000 0.322 105 A C -0.643 176.798 177.584 -0.237 0.000 1.397 105 A CA -0.713 51.197 52.037 -0.212 0.000 0.984 105 A CB 0.078 19.016 19.000 -0.104 0.000 1.149 105 A HN 0.652 nan 8.150 nan 0.000 0.540 106 H N 1.598 120.685 119.070 0.028 0.000 2.525 106 H HA 0.610 5.166 4.556 -0.001 0.000 0.339 106 H C 0.391 175.731 175.328 0.020 0.000 1.109 106 H CA 0.707 56.778 56.048 0.039 0.000 1.352 106 H CB 1.601 31.411 29.762 0.081 0.000 1.461 106 H HN 0.823 nan 8.280 nan 0.000 0.533 107 S N 0.649 116.428 115.700 0.131 0.000 2.611 107 S HA 0.290 4.759 4.470 -0.001 0.000 0.268 107 S C -0.172 174.450 174.600 0.036 0.000 1.156 107 S CA -0.875 57.360 58.200 0.058 0.000 0.817 107 S CB 1.173 64.379 63.200 0.011 0.000 1.122 107 S HN 0.664 nan 8.310 nan 0.000 0.466 108 T N -0.929 113.618 114.554 -0.010 0.000 2.754 108 T HA 0.676 5.026 4.350 -0.001 0.000 0.286 108 T C 1.653 176.317 174.700 -0.059 0.000 0.997 108 T CA -0.241 61.828 62.100 -0.051 0.000 0.982 108 T CB 0.358 69.142 68.868 -0.139 0.000 1.027 108 T HN 1.417 nan 8.240 nan 0.000 0.529 109 A N 0.129 122.906 122.820 -0.072 0.000 1.930 109 A HA 0.066 4.385 4.320 -0.001 0.000 0.217 109 A C 2.286 179.823 177.584 -0.078 0.000 1.175 109 A CA 0.891 52.892 52.037 -0.060 0.000 0.627 109 A CB -0.992 17.974 19.000 -0.056 0.000 0.815 109 A HN 0.847 nan 8.150 nan 0.000 0.443 110 L N -0.489 120.658 121.223 -0.127 0.000 1.994 110 L HA -0.171 4.169 4.340 -0.001 0.000 0.208 110 L C 2.708 179.518 176.870 -0.101 0.000 1.071 110 L CA 2.282 57.041 54.840 -0.135 0.000 0.745 110 L CB -0.825 41.097 42.059 -0.229 0.000 0.892 110 L HN 0.415 nan 8.230 nan 0.000 0.431 111 T N 0.126 114.617 114.554 -0.105 0.000 2.665 111 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 111 T C 1.867 176.538 174.700 -0.049 0.000 1.035 111 T CA 1.557 63.614 62.100 -0.070 0.000 1.151 111 T CB -0.396 68.438 68.868 -0.057 0.000 0.862 111 T HN 0.538 nan 8.240 nan 0.000 0.438 112 A N 1.976 124.772 122.820 -0.040 0.000 1.883 112 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 112 A C 2.242 179.820 177.584 -0.009 0.000 1.186 112 A CA 2.038 54.063 52.037 -0.020 0.000 0.624 112 A CB -0.689 18.303 19.000 -0.015 0.000 0.822 112 A HN 0.792 nan 8.150 nan 0.000 0.444 113 E N -0.040 120.149 120.200 -0.019 0.000 2.268 113 E HA -0.100 4.249 4.350 -0.001 0.000 0.195 113 E C 1.774 178.376 176.600 0.004 0.000 0.995 113 E CA 1.005 57.401 56.400 -0.007 0.000 0.836 113 E CB -0.356 29.334 29.700 -0.017 0.000 0.763 113 E HN 0.605 nan 8.360 nan 0.000 0.491 114 L N 0.596 121.814 121.223 -0.008 0.000 2.131 114 L HA 0.023 4.363 4.340 -0.001 0.000 0.206 114 L C 2.762 179.650 176.870 0.031 0.000 1.087 114 L CA 0.791 55.635 54.840 0.007 0.000 0.767 114 L CB -0.451 41.598 42.059 -0.017 0.000 0.917 114 L HN 0.256 nan 8.230 nan 0.000 0.441 115 A N 0.434 123.261 122.820 0.011 0.000 1.902 115 A HA -0.255 4.064 4.320 -0.001 0.000 0.217 115 A C 2.375 180.043 177.584 0.140 0.000 1.181 115 A CA 1.947 54.002 52.037 0.030 0.000 0.623 115 A CB -0.404 18.589 19.000 -0.011 0.000 0.818 115 A HN 0.303 nan 8.150 nan 0.000 0.443 116 K N -0.059 120.394 120.400 0.088 0.000 2.009 116 K HA -0.211 4.108 4.320 -0.001 0.000 0.210 116 K C 2.173 178.827 176.600 0.089 0.000 1.049 116 K CA 1.944 58.281 56.287 0.084 0.000 0.929 116 K CB -0.228 32.300 32.500 0.046 0.000 0.714 116 K HN 0.402 nan 8.250 nan 0.000 0.440 117 K N 0.281 120.726 120.400 0.074 0.000 2.152 117 K HA -0.154 4.166 4.320 -0.001 0.000 0.206 117 K C 0.616 177.275 176.600 0.098 0.000 1.048 117 K CA 1.916 58.245 56.287 0.069 0.000 0.933 117 K CB -0.016 32.516 32.500 0.054 0.000 0.721 117 K HN 0.231 nan 8.250 nan 0.000 0.447 118 N N -0.701 118.093 118.700 0.156 0.000 2.268 118 N HA 0.123 4.862 4.740 -0.001 0.000 0.204 118 N C -0.254 175.397 175.510 0.236 0.000 1.124 118 N CA 0.576 53.757 53.050 0.219 0.000 0.838 118 N CB 1.405 40.065 38.487 0.289 0.000 0.994 118 N HN 0.307 nan 8.380 nan 0.000 0.489 119 G N 0.300 109.191 108.800 0.151 0.000 2.289 119 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.280 119 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.280 119 G C -0.811 174.046 174.900 -0.073 0.000 1.089 119 G CA -0.099 45.017 45.100 0.026 0.000 0.939 119 G HN 0.319 nan 8.290 nan 0.000 0.499 120 Y N -0.711 119.602 120.300 0.021 0.000 2.602 120 Y HA 0.558 5.107 4.550 -0.001 0.000 0.342 120 Y C 0.650 176.556 175.900 0.010 0.000 1.029 120 Y CA -1.179 56.932 58.100 0.018 0.000 1.080 120 Y CB 1.055 39.529 38.460 0.023 0.000 1.284 120 Y HN 0.123 nan 8.280 nan 0.000 0.485 121 E N 1.508 121.821 120.200 0.188 0.000 2.414 121 E HA -0.057 4.292 4.350 -0.001 0.000 0.263 121 E C -0.574 176.080 176.600 0.091 0.000 1.000 121 E CA 0.021 56.480 56.400 0.099 0.000 0.914 121 E CB 0.685 30.427 29.700 0.069 0.000 0.948 121 E HN 0.561 nan 8.360 nan 0.000 0.444 122 E N 3.945 124.177 120.200 0.054 0.000 2.257 122 E HA 0.127 4.477 4.350 -0.001 0.000 0.278 122 E C -2.068 174.539 176.600 0.012 0.000 1.049 122 E CA -1.742 54.679 56.400 0.034 0.000 0.876 122 E CB 0.657 30.372 29.700 0.025 0.000 1.035 122 E HN 0.148 nan 8.360 nan 0.000 0.419 123 P HA -0.020 nan 4.420 nan 0.000 0.282 123 P C 0.736 178.027 177.300 -0.014 0.000 1.286 123 P CA -0.207 62.882 63.100 -0.018 0.000 0.777 123 P CB 0.561 32.248 31.700 -0.021 0.000 1.184 124 L N -0.803 120.407 121.223 -0.021 0.000 2.201 124 L HA -0.005 4.335 4.340 -0.001 0.000 0.212 124 L C 1.386 178.267 176.870 0.018 0.000 1.105 124 L CA 1.134 55.972 54.840 -0.002 0.000 0.775 124 L CB -1.261 40.798 42.059 -0.001 0.000 0.913 124 L HN 0.692 nan 8.230 nan 0.000 0.440 125 G N 1.246 110.057 108.800 0.018 0.000 2.323 125 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.292 125 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.292 125 G C 0.432 175.347 174.900 0.025 0.000 1.040 125 G CA 0.695 45.800 45.100 0.009 0.000 0.942 125 G HN 0.640 nan 8.290 nan 0.000 0.506 126 D N -1.137 119.299 120.400 0.060 0.000 2.388 126 D HA 0.052 4.691 4.640 -0.001 0.000 0.208 126 D C 1.407 177.741 176.300 0.056 0.000 1.035 126 D CA -0.087 53.956 54.000 0.072 0.000 0.875 126 D CB -0.008 40.870 40.800 0.131 0.000 0.984 126 D HN 0.518 nan 8.370 nan 0.000 0.508 127 L N 0.935 122.192 121.223 0.056 0.000 2.417 127 L HA 0.237 4.576 4.340 -0.001 0.000 0.268 127 L C 0.818 177.701 176.870 0.022 0.000 1.158 127 L CA -0.315 54.550 54.840 0.043 0.000 0.819 127 L CB 0.726 42.820 42.059 0.059 0.000 1.112 127 L HN -0.108 nan 8.230 nan 0.000 0.458 128 Q N 0.292 120.113 119.800 0.034 0.000 0.000 128 Q HA 0.304 4.643 4.340 -0.001 0.000 0.000 128 Q C 1.085 177.125 176.000 0.067 0.000 0.000 128 Q CA -0.554 55.267 55.803 0.030 0.000 0.000 128 Q CB 1.363 30.120 28.738 0.032 0.000 0.000 128 Q HN 0.658 nan 8.270 nan 0.000 0.000 129 T N -0.345 114.259 114.554 0.083 0.000 2.649 129 T HA -0.105 4.244 4.350 -0.001 0.000 0.268 129 T C 0.738 175.581 174.700 0.237 0.000 1.036 129 T CA 1.174 63.368 62.100 0.156 0.000 1.157 129 T CB -0.008 68.952 68.868 0.152 0.000 0.861 129 T HN 0.239 nan 8.240 nan 0.000 0.445 130 V N 1.413 121.451 119.914 0.208 0.000 2.525 130 V HA 0.444 4.564 4.120 -0.001 0.000 0.299 130 V C -0.644 175.536 176.094 0.142 0.000 1.034 130 V CA -0.664 61.778 62.300 0.235 0.000 0.863 130 V CB 2.136 34.077 31.823 0.196 0.000 0.999 130 V HN 0.242 nan 8.190 nan 0.000 0.423 131 T N 4.548 119.186 114.554 0.141 0.000 2.881 131 T HA 0.468 4.817 4.350 -0.001 0.000 0.290 131 T C -0.616 174.125 174.700 0.069 0.000 1.000 131 T CA -0.727 61.420 62.100 0.079 0.000 0.978 131 T CB 1.151 70.053 68.868 0.056 0.000 0.997 131 T HN 0.558 nan 8.240 nan 0.000 0.443 132 N N 3.798 122.513 118.700 0.025 0.000 2.469 132 N HA 0.422 5.161 4.740 -0.001 0.000 0.253 132 N C -0.690 174.773 175.510 -0.080 0.000 0.970 132 N CA -0.391 52.662 53.050 0.005 0.000 0.940 132 N CB 1.715 40.208 38.487 0.009 0.000 1.128 132 N HN 0.469 nan 8.380 nan 0.000 0.503 133 L N 1.098 122.242 121.223 -0.132 0.000 2.358 133 L HA 0.563 4.902 4.340 -0.001 0.000 0.268 133 L C 0.227 176.847 176.870 -0.418 0.000 1.032 133 L CA -0.830 53.791 54.840 -0.365 0.000 0.805 133 L CB 0.984 42.764 42.059 -0.466 0.000 1.253 133 L HN 0.281 nan 8.230 nan 0.000 0.452 134 K N 1.090 121.082 120.400 -0.681 0.000 2.652 134 K HA 0.460 4.780 4.320 -0.001 0.000 0.249 134 K C -1.836 174.455 176.600 -0.515 0.000 0.986 134 K CA -0.176 55.861 56.287 -0.416 0.000 0.867 134 K CB 0.779 33.147 32.500 -0.220 0.000 1.201 134 K HN 0.284 nan 8.250 nan 0.000 0.450 135 F N 4.188 124.137 119.950 -0.001 0.000 2.359 135 F HA 0.455 4.982 4.527 -0.001 0.000 0.370 135 F C 1.285 177.090 175.800 0.010 0.000 1.077 135 F CA -0.066 57.937 58.000 0.004 0.000 1.136 135 F CB 1.316 40.318 39.000 0.003 0.000 1.387 135 F HN 0.822 nan 8.300 nan 0.000 0.468 136 G N 3.540 112.422 108.800 0.136 0.000 2.620 136 G HA2 -0.495 3.465 3.960 -0.001 0.000 0.315 136 G HA3 -0.495 3.465 3.960 -0.001 0.000 0.315 136 G C 1.256 176.198 174.900 0.070 0.000 1.179 136 G CA 0.988 46.142 45.100 0.089 0.000 0.971 136 G HN 0.741 nan 8.290 nan 0.000 0.544 137 N N -0.468 118.280 118.700 0.080 0.000 2.300 137 N HA 0.139 4.878 4.740 -0.001 0.000 0.179 137 N C 1.300 176.855 175.510 0.076 0.000 1.016 137 N CA 0.790 53.877 53.050 0.063 0.000 0.876 137 N CB -0.037 38.489 38.487 0.066 0.000 0.979 137 N HN 0.438 nan 8.380 nan 0.000 0.432 138 M N 1.784 121.464 119.600 0.134 0.000 2.269 138 M HA 0.108 4.588 4.480 -0.001 0.000 0.350 138 M C -0.505 175.882 176.300 0.145 0.000 1.429 138 M CA 0.823 56.230 55.300 0.177 0.000 1.063 138 M CB 0.656 33.411 32.600 0.258 0.000 1.841 138 M HN 0.183 nan 8.290 nan 0.000 0.455 139 K N 2.696 123.151 120.400 0.092 0.000 2.323 139 K HA 0.643 4.962 4.320 -0.001 0.000 0.259 139 K C -1.195 175.450 176.600 0.076 0.000 0.947 139 K CA -0.660 55.651 56.287 0.039 0.000 0.819 139 K CB 2.248 34.745 32.500 -0.004 0.000 1.109 139 K HN 0.371 nan 8.250 nan 0.000 0.429 140 V N 2.565 122.537 119.914 0.098 0.000 2.487 140 V HA 0.228 4.347 4.120 -0.001 0.000 0.298 140 V C -0.562 175.608 176.094 0.127 0.000 1.028 140 V CA -0.754 61.631 62.300 0.142 0.000 0.860 140 V CB 1.721 33.721 31.823 0.296 0.000 0.991 140 V HN 0.776 nan 8.190 nan 0.000 0.427 141 E N 3.336 123.642 120.200 0.176 0.000 2.145 141 E HA 0.557 4.906 4.350 -0.001 0.000 0.270 141 E C -0.307 176.458 176.600 0.275 0.000 0.906 141 E CA -0.486 56.052 56.400 0.231 0.000 0.761 141 E CB 1.514 31.407 29.700 0.322 0.000 1.116 141 E HN 0.796 nan 8.360 nan 0.000 0.408 142 T N 1.697 116.395 114.554 0.240 0.000 2.875 142 T HA 0.558 4.908 4.350 -0.001 0.000 0.284 142 T C -0.663 174.260 174.700 0.373 0.000 0.995 142 T CA -0.721 61.539 62.100 0.267 0.000 1.060 142 T CB 0.814 69.792 68.868 0.184 0.000 0.967 142 T HN 0.376 nan 8.240 nan 0.000 0.476 143 F N 3.355 123.422 119.950 0.194 0.000 2.607 143 F HA 0.469 4.995 4.527 -0.001 0.000 0.322 143 F C -1.935 173.975 175.800 0.183 0.000 1.176 143 F CA -2.031 56.075 58.000 0.176 0.000 0.977 143 F CB 1.493 40.612 39.000 0.198 0.000 1.242 143 F HN 0.780 nan 8.300 nan 0.000 0.465 144 Y N 9.851 129.942 120.300 -0.349 0.000 2.477 144 Y HA 0.448 4.997 4.550 -0.001 0.000 0.349 144 Y C -1.856 173.505 175.900 -0.899 0.000 0.977 144 Y CA -2.742 55.094 58.100 -0.439 0.000 1.214 144 Y CB 0.985 39.306 38.460 -0.231 0.000 1.124 144 Y HN 0.466 nan 8.280 nan 0.000 0.521 145 P HA 0.245 nan 4.420 nan 0.000 0.230 145 P C 0.146 176.901 177.300 -0.908 0.000 1.168 145 P CA 1.282 63.689 63.100 -1.155 0.000 0.793 145 P CB 0.886 32.214 31.700 -0.619 0.000 0.851 146 G N -0.264 107.750 108.800 -1.310 0.000 2.361 146 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.331 146 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.331 146 G C -1.529 172.986 174.900 -0.642 0.000 1.324 146 G CA -0.987 43.516 45.100 -0.994 0.000 0.984 146 G HN 0.031 nan 8.290 nan 0.000 0.586 147 K N -0.166 120.010 120.400 -0.374 0.000 2.319 147 K HA 0.559 4.878 4.320 -0.001 0.000 0.265 147 K C 0.972 177.415 176.600 -0.262 0.000 1.000 147 K CA 0.559 56.653 56.287 -0.322 0.000 0.943 147 K CB 1.264 33.430 32.500 -0.557 0.000 0.950 147 K HN 1.149 nan 8.250 nan 0.000 0.485 148 G N 0.175 108.757 108.800 -0.364 0.000 3.403 148 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.156 148 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.156 148 G C 0.428 174.603 174.900 -1.209 0.000 1.210 148 G CA -0.144 44.471 45.100 -0.808 0.000 1.452 148 G HN 0.743 nan 8.290 nan 0.000 0.720 149 H N 0.434 118.447 119.070 -1.762 0.000 2.456 149 H HA 0.277 4.832 4.556 -0.001 0.000 0.296 149 H C 0.502 175.462 175.328 -0.613 0.000 1.079 149 H CA 2.395 57.638 56.048 -1.341 0.000 1.322 149 H CB 0.150 29.402 29.762 -0.849 0.000 1.388 149 H HN 0.425 nan 8.280 nan 0.000 0.538 150 T N -1.346 112.848 114.554 -0.601 0.000 2.885 150 T HA 0.066 4.415 4.350 -0.001 0.000 0.322 150 T C 0.455 175.022 174.700 -0.221 0.000 1.387 150 T CA -0.379 61.458 62.100 -0.438 0.000 1.041 150 T CB 1.697 70.162 68.868 -0.671 0.000 1.287 150 T HN 0.383 nan 8.240 nan 0.000 0.491 151 E N 0.690 120.827 120.200 -0.104 0.000 2.130 151 E HA -0.200 4.149 4.350 -0.001 0.000 0.196 151 E C 0.946 177.482 176.600 -0.106 0.000 0.998 151 E CA 2.045 58.319 56.400 -0.211 0.000 0.806 151 E CB 0.200 29.815 29.700 -0.141 0.000 0.738 151 E HN 0.661 nan 8.360 nan 0.000 0.459 152 D N -0.279 120.057 120.400 -0.107 0.000 2.379 152 D HA -0.092 4.548 4.640 -0.001 0.000 0.208 152 D C -0.006 176.316 176.300 0.037 0.000 1.065 152 D CA -0.265 53.669 54.000 -0.108 0.000 0.848 152 D CB -0.923 39.784 40.800 -0.155 0.000 0.949 152 D HN 0.257 nan 8.370 nan 0.000 0.509 153 N N 1.878 120.595 118.700 0.029 0.000 2.294 153 N HA -0.000 4.739 4.740 -0.001 0.000 0.263 153 N C 0.436 176.036 175.510 0.150 0.000 1.281 153 N CA 0.040 53.124 53.050 0.058 0.000 0.846 153 N CB 0.554 38.990 38.487 -0.084 0.000 1.061 153 N HN 0.327 nan 8.380 nan 0.000 0.478 154 I N -1.547 119.114 120.570 0.151 0.000 2.957 154 I HA 0.673 4.842 4.170 -0.001 0.000 0.310 154 I C -0.167 176.042 176.117 0.153 0.000 1.063 154 I CA -1.422 59.972 61.300 0.156 0.000 1.033 154 I CB 1.906 40.002 38.000 0.160 0.000 1.230 154 I HN 0.385 nan 8.210 nan 0.000 0.447 155 V N 1.821 121.855 119.914 0.200 0.000 2.919 155 V HA 0.774 4.894 4.120 -0.001 0.000 0.316 155 V C -0.394 175.870 176.094 0.283 0.000 1.077 155 V CA -0.689 61.760 62.300 0.248 0.000 0.977 155 V CB 1.575 33.596 31.823 0.330 0.000 1.039 155 V HN 0.639 nan 8.190 nan 0.000 0.441 156 V N 3.154 123.210 119.914 0.237 0.000 2.495 156 V HA 0.515 4.635 4.120 -0.001 0.000 0.298 156 V C -0.701 175.538 176.094 0.241 0.000 1.031 156 V CA -0.358 62.073 62.300 0.218 0.000 0.871 156 V CB 1.674 33.580 31.823 0.137 0.000 0.988 156 V HN 1.070 nan 8.190 nan 0.000 0.432 157 W N 6.162 127.442 121.300 -0.033 0.000 2.739 157 W HA 0.619 5.278 4.660 -0.000 0.000 0.331 157 W C -1.999 174.478 176.519 -0.071 0.000 1.049 157 W CA -0.972 56.259 57.345 -0.190 0.000 1.234 157 W CB 1.905 31.056 29.460 -0.515 0.000 1.404 157 W HN 0.436 nan 8.180 nan 0.000 0.477 158 L N 8.463 129.294 121.223 -0.653 0.000 2.272 158 L HA 0.225 4.565 4.340 -0.001 0.000 0.284 158 L C -1.510 174.903 176.870 -0.762 0.000 1.045 158 L CA -1.740 52.841 54.840 -0.432 0.000 0.842 158 L CB 1.225 43.206 42.059 -0.130 0.000 1.224 158 L HN 0.203 nan 8.230 nan 0.000 0.430 159 P HA -0.233 nan 4.420 nan 0.000 0.216 159 P C 1.017 178.133 177.300 -0.308 0.000 1.154 159 P CA 1.541 64.455 63.100 -0.311 0.000 0.865 159 P CB 0.242 31.911 31.700 -0.051 0.000 0.789 160 Q N -2.950 116.631 119.800 -0.366 0.000 2.488 160 Q HA -0.069 4.270 4.340 -0.001 0.000 0.211 160 Q C 0.683 176.207 176.000 -0.793 0.000 0.967 160 Q CA 0.959 56.417 55.803 -0.574 0.000 0.926 160 Q CB -0.187 28.111 28.738 -0.735 0.000 0.992 160 Q HN 0.485 nan 8.270 nan 0.000 0.506 161 Y N -1.464 118.672 120.300 -0.273 0.000 2.540 161 Y HA 0.262 4.811 4.550 -0.001 0.000 0.257 161 Y C -0.210 175.499 175.900 -0.319 0.000 1.090 161 Y CA -0.777 57.175 58.100 -0.246 0.000 1.242 161 Y CB 0.275 38.606 38.460 -0.215 0.000 1.325 161 Y HN 0.001 nan 8.280 nan 0.000 0.544 162 N N 1.131 119.561 118.700 -0.448 0.000 2.740 162 N HA -0.196 4.543 4.740 -0.001 0.000 0.248 162 N C -0.947 174.267 175.510 -0.493 0.000 1.062 162 N CA 0.273 52.975 53.050 -0.581 0.000 0.704 162 N CB -1.094 37.403 38.487 0.017 0.000 0.968 162 N HN 0.290 nan 8.380 nan 0.000 0.547 163 I N 1.003 121.188 120.570 -0.642 0.000 2.359 163 I HA 0.372 4.542 4.170 -0.001 0.000 0.294 163 I C -0.299 175.684 176.117 -0.223 0.000 0.987 163 I CA -0.762 60.370 61.300 -0.280 0.000 1.225 163 I CB 1.451 39.331 38.000 -0.200 0.000 1.366 163 I HN -0.012 nan 8.210 nan 0.000 0.466 164 L N 7.881 129.156 121.223 0.087 0.000 2.356 164 L HA 0.498 4.838 4.340 -0.001 0.000 0.277 164 L C -0.749 176.200 176.870 0.133 0.000 0.996 164 L CA -0.463 54.523 54.840 0.243 0.000 0.822 164 L CB 1.852 44.142 42.059 0.384 0.000 1.256 164 L HN 0.256 nan 8.230 nan 0.000 0.413 165 V N 5.340 125.327 119.914 0.121 0.000 2.318 165 V HA 0.385 4.504 4.120 -0.001 0.000 0.271 165 V C 1.111 177.280 176.094 0.124 0.000 1.030 165 V CA 0.109 62.457 62.300 0.080 0.000 0.844 165 V CB 0.743 32.594 31.823 0.047 0.000 1.015 165 V HN 0.948 nan 8.190 nan 0.000 0.460 166 G N 2.787 111.662 108.800 0.125 0.000 2.880 166 G HA2 0.435 4.394 3.960 -0.001 0.000 0.209 166 G HA3 0.435 4.394 3.960 -0.001 0.000 0.209 166 G C 0.933 175.915 174.900 0.136 0.000 1.157 166 G CA 0.603 45.794 45.100 0.151 0.000 0.779 166 G HN 1.246 nan 8.290 nan 0.000 0.539 167 G N -0.553 108.312 108.800 0.108 0.000 2.575 167 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.267 167 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.267 167 G C 1.031 175.998 174.900 0.111 0.000 1.264 167 G CA 0.250 45.416 45.100 0.110 0.000 0.935 167 G HN 0.561 nan 8.290 nan 0.000 0.568 168 C N -0.071 119.270 119.300 0.069 0.000 2.576 168 C HA 0.246 4.706 4.460 -0.001 0.000 0.267 168 C C 2.828 177.827 174.990 0.016 0.000 1.364 168 C CA 0.906 59.865 59.018 -0.098 0.000 1.723 168 C CB -1.308 26.079 27.740 -0.588 0.000 1.778 168 C HN 0.592 nan 8.230 nan 0.000 0.572 169 L N 0.663 121.951 121.223 0.109 0.000 2.201 169 L HA 0.073 4.413 4.340 -0.001 0.000 0.212 169 L C 0.749 177.912 176.870 0.488 0.000 1.105 169 L CA 1.757 56.770 54.840 0.289 0.000 0.775 169 L CB -0.010 42.148 42.059 0.165 0.000 0.913 169 L HN 0.121 nan 8.230 nan 0.000 0.440 170 V N 0.859 120.944 119.914 0.286 0.000 2.459 170 V HA 0.384 4.503 4.120 -0.001 0.000 0.295 170 V C -0.134 176.079 176.094 0.198 0.000 1.029 170 V CA -0.977 61.462 62.300 0.231 0.000 0.874 170 V CB 1.653 33.585 31.823 0.181 0.000 0.985 170 V HN -0.043 nan 8.190 nan 0.000 0.438 171 K N 2.383 122.900 120.400 0.195 0.000 2.156 171 K HA 0.545 4.864 4.320 -0.001 0.000 0.254 171 K C 0.178 176.885 176.600 0.179 0.000 0.950 171 K CA -0.292 56.109 56.287 0.191 0.000 0.849 171 K CB 2.151 34.767 32.500 0.192 0.000 1.100 171 K HN 0.839 nan 8.250 nan 0.000 0.434 172 S N -0.070 115.693 115.700 0.105 0.000 2.624 172 S HA 0.038 4.507 4.470 -0.001 0.000 0.263 172 S C 1.459 175.948 174.600 -0.185 0.000 1.287 172 S CA 0.166 58.365 58.200 -0.002 0.000 0.990 172 S CB 0.545 63.760 63.200 0.025 0.000 0.950 172 S HN 0.634 nan 8.310 nan 0.000 0.561 173 T N 0.297 114.681 114.554 -0.284 0.000 2.685 173 T HA -0.209 4.140 4.350 -0.001 0.000 0.268 173 T C 1.810 176.345 174.700 -0.276 0.000 1.034 173 T CA 1.856 63.690 62.100 -0.443 0.000 1.149 173 T CB -1.543 67.198 68.868 -0.211 0.000 0.860 173 T HN 0.862 nan 8.240 nan 0.000 0.449 174 S N 1.787 117.428 115.700 -0.098 0.000 2.555 174 S HA 0.432 4.902 4.470 -0.001 0.000 0.230 174 S C 1.055 175.687 174.600 0.055 0.000 0.978 174 S CA 0.032 58.226 58.200 -0.008 0.000 0.934 174 S CB -0.462 62.745 63.200 0.011 0.000 0.766 174 S HN 0.820 nan 8.310 nan 0.000 0.533 175 A N 1.922 124.805 122.820 0.105 0.000 2.395 175 A HA 0.469 4.789 4.320 -0.001 0.000 0.286 175 A C 0.942 178.677 177.584 0.253 0.000 1.193 175 A CA -0.611 51.541 52.037 0.192 0.000 0.852 175 A CB 0.296 19.436 19.000 0.233 0.000 1.118 175 A HN 0.106 nan 8.150 nan 0.000 0.524 176 K N 1.436 121.907 120.400 0.118 0.000 2.358 176 K HA 0.148 4.468 4.320 -0.001 0.000 0.200 176 K C -0.592 176.011 176.600 0.006 0.000 1.030 176 K CA 0.542 56.869 56.287 0.067 0.000 1.097 176 K CB 0.264 32.795 32.500 0.052 0.000 0.862 176 K HN 0.940 nan 8.250 nan 0.000 0.534 177 D N -2.022 118.383 120.400 0.009 0.000 2.596 177 D HA 0.160 4.799 4.640 -0.001 0.000 0.262 177 D C 0.549 176.845 176.300 -0.006 0.000 1.210 177 D CA -0.796 53.197 54.000 -0.012 0.000 0.873 177 D CB 0.482 41.288 40.800 0.011 0.000 1.408 177 D HN -0.366 nan 8.370 nan 0.000 0.441 178 L N 0.139 121.361 121.223 -0.002 0.000 2.478 178 L HA 0.315 4.655 4.340 -0.001 0.000 0.223 178 L C 1.623 178.606 176.870 0.189 0.000 1.140 178 L CA 1.855 56.730 54.840 0.058 0.000 0.842 178 L CB -1.774 40.317 42.059 0.054 0.000 0.953 178 L HN 0.967 nan 8.230 nan 0.000 0.452 179 G N 0.504 109.378 108.800 0.123 0.000 2.554 179 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.253 179 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.253 179 G C 0.156 175.145 174.900 0.149 0.000 1.172 179 G CA 0.099 45.272 45.100 0.122 0.000 0.950 179 G HN 0.368 nan 8.290 nan 0.000 0.557 180 N N 1.071 119.887 118.700 0.193 0.000 2.439 180 N HA 0.414 5.154 4.740 -0.001 0.000 0.243 180 N C 1.129 176.736 175.510 0.162 0.000 1.088 180 N CA 0.604 53.751 53.050 0.162 0.000 0.940 180 N CB 1.141 39.729 38.487 0.168 0.000 1.180 180 N HN 1.308 nan 8.380 nan 0.000 0.505 181 V N 1.474 121.457 119.914 0.114 0.000 3.444 181 V HA 0.379 4.499 4.120 -0.001 0.000 0.308 181 V C 1.734 177.827 176.094 -0.002 0.000 1.371 181 V CA 0.400 62.752 62.300 0.086 0.000 1.141 181 V CB -0.613 31.289 31.823 0.131 0.000 1.037 181 V HN 0.521 nan 8.190 nan 0.000 0.433 182 A N 1.314 124.135 122.820 0.002 0.000 1.869 182 A HA -0.241 4.079 4.320 -0.001 0.000 0.218 182 A C 1.757 179.302 177.584 -0.065 0.000 1.203 182 A CA 2.433 54.458 52.037 -0.020 0.000 0.638 182 A CB -0.630 18.370 19.000 0.001 0.000 0.831 182 A HN 0.579 nan 8.150 nan 0.000 0.450 183 D N -0.237 120.124 120.400 -0.065 0.000 2.336 183 D HA 0.422 5.061 4.640 -0.001 0.000 0.228 183 D C 0.458 176.621 176.300 -0.229 0.000 1.120 183 D CA 0.654 54.590 54.000 -0.106 0.000 0.839 183 D CB 0.029 40.839 40.800 0.016 0.000 0.932 183 D HN 0.454 nan 8.370 nan 0.000 0.509 184 A N 0.153 122.815 122.820 -0.264 0.000 2.264 184 A HA 0.457 4.777 4.320 -0.001 0.000 0.304 184 A C -0.852 176.503 177.584 -0.381 0.000 1.100 184 A CA -0.360 51.523 52.037 -0.257 0.000 0.839 184 A CB 0.537 19.473 19.000 -0.106 0.000 1.121 184 A HN 0.111 nan 8.150 nan 0.000 0.496 185 Y N 1.359 121.611 120.300 -0.081 0.000 2.658 185 Y HA 0.284 4.833 4.550 -0.001 0.000 0.362 185 Y C 1.115 177.105 175.900 0.150 0.000 1.017 185 Y CA -0.484 57.618 58.100 0.004 0.000 1.134 185 Y CB 0.811 39.240 38.460 -0.052 0.000 1.144 185 Y HN 0.315 nan 8.280 nan 0.000 0.655 186 V N 0.306 120.382 119.914 0.270 0.000 2.453 186 V HA -0.358 3.762 4.120 -0.001 0.000 0.252 186 V C 1.691 177.931 176.094 0.243 0.000 1.068 186 V CA 2.245 64.752 62.300 0.345 0.000 1.070 186 V CB -0.247 31.696 31.823 0.200 0.000 0.664 186 V HN 0.739 nan 8.190 nan 0.000 0.461 187 N N 0.305 119.112 118.700 0.178 0.000 2.171 187 N HA -0.164 4.576 4.740 -0.001 0.000 0.184 187 N C 1.837 177.433 175.510 0.144 0.000 1.021 187 N CA 1.437 54.563 53.050 0.128 0.000 0.854 187 N CB -0.080 38.465 38.487 0.096 0.000 0.994 187 N HN 0.514 nan 8.380 nan 0.000 0.426 188 E N 0.429 120.738 120.200 0.182 0.000 2.158 188 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 188 E C 1.513 178.217 176.600 0.174 0.000 0.982 188 E CA 0.114 56.588 56.400 0.123 0.000 0.823 188 E CB -0.197 29.539 29.700 0.059 0.000 0.766 188 E HN 0.353 nan 8.360 nan 0.000 0.468 189 W N 1.490 122.805 121.300 0.025 0.000 2.290 189 W HA -0.266 4.393 4.660 -0.001 0.000 0.318 189 W C 2.090 178.605 176.519 -0.007 0.000 1.248 189 W CA 1.932 59.284 57.345 0.012 0.000 1.263 189 W CB -0.830 28.652 29.460 0.036 0.000 1.147 189 W HN 0.034 nan 8.180 nan 0.000 0.494 190 S N -0.654 115.171 115.700 0.209 0.000 2.368 190 S HA -0.164 4.306 4.470 -0.001 0.000 0.224 190 S C 1.743 176.386 174.600 0.072 0.000 1.029 190 S CA 2.001 60.244 58.200 0.072 0.000 0.988 190 S CB -0.683 62.521 63.200 0.007 0.000 0.838 190 S HN 0.247 nan 8.310 nan 0.000 0.462 191 T N 1.991 116.583 114.554 0.064 0.000 2.788 191 T HA -0.055 4.294 4.350 -0.001 0.000 0.268 191 T C 2.128 176.836 174.700 0.012 0.000 1.044 191 T CA 1.389 63.504 62.100 0.025 0.000 1.139 191 T CB -0.351 68.521 68.868 0.007 0.000 0.867 191 T HN 0.313 nan 8.240 nan 0.000 0.454 192 S N 0.982 116.696 115.700 0.022 0.000 2.356 192 S HA 0.027 4.496 4.470 -0.001 0.000 0.223 192 S C 2.018 176.638 174.600 0.033 0.000 1.032 192 S CA 0.868 59.049 58.200 -0.033 0.000 1.005 192 S CB -0.358 62.805 63.200 -0.062 0.000 0.867 192 S HN 0.414 nan 8.310 nan 0.000 0.449 193 I N 1.388 122.029 120.570 0.118 0.000 2.394 193 I HA -0.117 4.053 4.170 -0.001 0.000 0.251 193 I C 2.421 178.581 176.117 0.072 0.000 1.136 193 I CA 0.928 62.303 61.300 0.124 0.000 1.425 193 I CB -0.205 37.877 38.000 0.136 0.000 1.079 193 I HN 0.197 nan 8.210 nan 0.000 0.425 194 E N 0.745 120.972 120.200 0.045 0.000 2.106 194 E HA -0.177 4.172 4.350 -0.001 0.000 0.192 194 E C 1.808 178.414 176.600 0.010 0.000 0.984 194 E CA 0.923 57.334 56.400 0.019 0.000 0.806 194 E CB -0.410 29.294 29.700 0.007 0.000 0.750 194 E HN 0.469 nan 8.360 nan 0.000 0.458 195 N N 0.522 119.234 118.700 0.020 0.000 2.120 195 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 195 N C 2.007 177.554 175.510 0.060 0.000 1.024 195 N CA 0.767 53.842 53.050 0.041 0.000 0.852 195 N CB -0.411 38.103 38.487 0.045 0.000 1.003 195 N HN -0.002 nan 8.380 nan 0.000 0.424 196 V N 1.515 121.493 119.914 0.108 0.000 2.261 196 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 196 V C 2.388 178.445 176.094 -0.061 0.000 1.047 196 V CA 1.164 63.520 62.300 0.093 0.000 1.015 196 V CB -0.558 31.396 31.823 0.218 0.000 0.642 196 V HN 0.248 nan 8.190 nan 0.000 0.446 197 L N -0.381 120.840 121.223 -0.003 0.000 2.129 197 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 197 L C 2.640 179.459 176.870 -0.086 0.000 1.087 197 L CA 1.493 56.320 54.840 -0.023 0.000 0.757 197 L CB -0.529 41.534 42.059 0.006 0.000 0.896 197 L HN 0.317 nan 8.230 nan 0.000 0.434 198 K N -0.580 119.750 120.400 -0.118 0.000 2.167 198 K HA -0.091 4.229 4.320 -0.001 0.000 0.203 198 K C 2.145 178.593 176.600 -0.252 0.000 1.052 198 K CA 0.711 56.913 56.287 -0.141 0.000 0.956 198 K CB -0.073 32.364 32.500 -0.106 0.000 0.735 198 K HN 0.267 nan 8.250 nan 0.000 0.451 199 R N 0.117 120.352 120.500 -0.441 0.000 2.100 199 R HA -0.033 4.306 4.340 -0.001 0.000 0.220 199 R C 0.019 175.838 176.300 -0.802 0.000 1.091 199 R CA 0.792 56.437 56.100 -0.759 0.000 0.986 199 R CB 0.342 29.847 30.300 -1.325 0.000 0.888 199 R HN 0.029 nan 8.270 nan 0.000 0.444 200 Y N 1.389 121.440 120.300 -0.415 0.000 2.944 200 Y HA 0.379 4.929 4.550 -0.001 0.000 0.335 200 Y C -0.376 175.358 175.900 -0.276 0.000 1.075 200 Y CA -1.074 56.703 58.100 -0.538 0.000 1.240 200 Y CB 0.396 38.306 38.460 -0.916 0.000 1.167 200 Y HN -0.267 nan 8.280 nan 0.000 0.555 201 R N 1.900 122.370 120.500 -0.050 0.000 2.410 201 R HA 0.206 4.546 4.340 -0.001 0.000 0.288 201 R C -0.001 176.337 176.300 0.063 0.000 1.051 201 R CA -0.683 55.418 56.100 0.002 0.000 1.021 201 R CB 0.510 30.803 30.300 -0.010 0.000 1.032 201 R HN 0.687 nan 8.270 nan 0.000 0.481 202 N N 1.787 120.538 118.700 0.085 0.000 2.469 202 N HA -0.184 4.555 4.740 -0.001 0.000 0.283 202 N C -1.569 174.079 175.510 0.229 0.000 1.326 202 N CA 0.394 53.520 53.050 0.128 0.000 0.646 202 N CB -0.684 37.875 38.487 0.119 0.000 0.894 202 N HN 0.615 nan 8.380 nan 0.000 0.533 203 I N 2.550 123.250 120.570 0.217 0.000 2.418 203 I HA 0.210 4.380 4.170 -0.001 0.000 0.287 203 I C 1.309 177.546 176.117 0.200 0.000 1.008 203 I CA -0.788 60.707 61.300 0.325 0.000 1.104 203 I CB 1.585 39.743 38.000 0.264 0.000 1.264 203 I HN 0.392 nan 8.210 nan 0.000 0.438 204 N N 3.602 122.402 118.700 0.166 0.000 2.148 204 N HA 0.141 4.881 4.740 -0.001 0.000 0.186 204 N C 0.143 175.689 175.510 0.061 0.000 1.031 204 N CA 0.829 53.929 53.050 0.084 0.000 0.848 204 N CB 0.287 38.802 38.487 0.046 0.000 1.005 204 N HN 0.710 nan 8.380 nan 0.000 0.427 205 A N -0.410 122.443 122.820 0.055 0.000 2.475 205 A HA 0.662 4.981 4.320 -0.001 0.000 0.301 205 A C -1.466 176.157 177.584 0.065 0.000 1.059 205 A CA -0.510 51.548 52.037 0.036 0.000 0.710 205 A CB 1.666 20.660 19.000 -0.010 0.000 1.288 205 A HN -0.073 nan 8.150 nan 0.000 0.408 206 V N 2.223 122.176 119.914 0.064 0.000 2.483 206 V HA 0.398 4.518 4.120 -0.001 0.000 0.297 206 V C -0.517 175.608 176.094 0.053 0.000 1.027 206 V CA -0.534 61.817 62.300 0.086 0.000 0.855 206 V CB 1.591 33.477 31.823 0.105 0.000 0.995 206 V HN 0.672 nan 8.190 nan 0.000 0.424 207 V N 8.325 128.266 119.914 0.045 0.000 2.364 207 V HA 0.374 4.493 4.120 -0.001 0.000 0.272 207 V C -1.820 174.299 176.094 0.042 0.000 1.036 207 V CA -1.488 60.824 62.300 0.020 0.000 0.880 207 V CB 1.521 33.335 31.823 -0.015 0.000 0.991 207 V HN 0.705 nan 8.190 nan 0.000 0.460 208 P HA 0.198 nan 4.420 nan 0.000 0.276 208 P C 0.929 178.271 177.300 0.070 0.000 1.261 208 P CA -0.178 62.971 63.100 0.081 0.000 0.800 208 P CB 1.375 33.131 31.700 0.093 0.000 1.066 209 G N -0.529 108.345 108.800 0.123 0.000 2.422 209 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.218 209 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.218 209 G C 0.501 175.478 174.900 0.129 0.000 1.140 209 G CA 0.591 45.772 45.100 0.134 0.000 0.775 209 G HN 0.636 nan 8.290 nan 0.000 0.545 210 H N -1.522 117.566 119.070 0.030 0.000 2.894 210 H HA 0.482 5.037 4.556 -0.001 0.000 0.367 210 H C 0.485 175.843 175.328 0.050 0.000 1.144 210 H CA -0.479 55.603 56.048 0.056 0.000 1.180 210 H CB 1.976 31.794 29.762 0.093 0.000 1.758 210 H HN 0.469 nan 8.280 nan 0.000 0.541 211 G N 2.108 111.004 108.800 0.160 0.000 2.548 211 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.208 211 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.208 211 G C -0.959 173.971 174.900 0.049 0.000 1.308 211 G CA -0.830 44.328 45.100 0.096 0.000 0.924 211 G HN 0.537 nan 8.290 nan 0.000 0.540 212 E N -0.730 119.487 120.200 0.028 0.000 2.366 212 E HA 0.512 4.862 4.350 -0.001 0.000 0.266 212 E C 0.668 177.270 176.600 0.004 0.000 1.051 212 E CA -0.536 55.868 56.400 0.008 0.000 0.884 212 E CB 1.254 30.951 29.700 -0.005 0.000 1.006 212 E HN 0.630 nan 8.360 nan 0.000 0.417 213 V N 1.842 121.753 119.914 -0.005 0.000 2.775 213 V HA 0.569 4.688 4.120 -0.001 0.000 0.299 213 V C 0.867 176.957 176.094 -0.006 0.000 1.062 213 V CA 0.791 63.088 62.300 -0.006 0.000 1.063 213 V CB 1.138 32.948 31.823 -0.021 0.000 0.994 213 V HN 0.816 nan 8.190 nan 0.000 0.483 214 G N 2.755 111.558 108.800 0.005 0.000 2.871 214 G HA2 0.571 4.531 3.960 -0.001 0.000 0.282 214 G HA3 0.571 4.531 3.960 -0.001 0.000 0.282 214 G C -1.288 173.626 174.900 0.022 0.000 1.212 214 G CA 0.059 45.162 45.100 0.005 0.000 0.812 214 G HN 0.654 nan 8.290 nan 0.000 0.547 215 D N -1.239 119.179 120.400 0.030 0.000 2.636 215 D HA 0.227 4.867 4.640 -0.001 0.000 0.236 215 D C 1.359 177.698 176.300 0.066 0.000 1.176 215 D CA -0.316 53.714 54.000 0.050 0.000 1.081 215 D CB 0.330 41.155 40.800 0.042 0.000 1.213 215 D HN 0.410 nan 8.370 nan 0.000 0.633 216 K N 0.228 120.672 120.400 0.073 0.000 2.211 216 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 216 K C 1.794 178.435 176.600 0.068 0.000 1.047 216 K CA 1.685 58.019 56.287 0.079 0.000 0.935 216 K CB -1.452 31.093 32.500 0.074 0.000 0.728 216 K HN 0.528 nan 8.250 nan 0.000 0.452 217 G N 2.246 111.079 108.800 0.054 0.000 2.475 217 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.220 217 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.220 217 G C 1.709 176.652 174.900 0.071 0.000 1.125 217 G CA 0.892 46.023 45.100 0.051 0.000 0.755 217 G HN 0.280 nan 8.290 nan 0.000 0.565 218 L N -0.356 120.908 121.223 0.067 0.000 2.083 218 L HA -0.029 4.310 4.340 -0.001 0.000 0.209 218 L C 2.907 179.855 176.870 0.131 0.000 1.083 218 L CA 0.644 55.538 54.840 0.091 0.000 0.752 218 L CB -0.406 41.697 42.059 0.073 0.000 0.899 218 L HN 0.239 nan 8.230 nan 0.000 0.433 219 L N -0.565 120.723 121.223 0.107 0.000 2.093 219 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 219 L C 2.473 179.384 176.870 0.069 0.000 1.085 219 L CA 1.035 55.934 54.840 0.099 0.000 0.755 219 L CB -0.310 41.807 42.059 0.096 0.000 0.904 219 L HN 0.272 nan 8.230 nan 0.000 0.435 220 L N -1.345 119.920 121.223 0.070 0.000 2.109 220 L HA -0.197 4.142 4.340 -0.001 0.000 0.207 220 L C 2.621 179.522 176.870 0.051 0.000 1.086 220 L CA 1.023 55.891 54.840 0.046 0.000 0.760 220 L CB -0.841 41.245 42.059 0.045 0.000 0.910 220 L HN 0.333 nan 8.230 nan 0.000 0.437 221 H N 0.472 119.533 119.070 -0.015 0.000 2.319 221 H HA -0.160 4.396 4.556 -0.001 0.000 0.299 221 H C 2.127 177.419 175.328 -0.061 0.000 1.092 221 H CA 2.316 58.348 56.048 -0.028 0.000 1.302 221 H CB -0.073 29.682 29.762 -0.011 0.000 1.373 221 H HN 0.090 nan 8.280 nan 0.000 0.497 222 T N 0.991 115.487 114.554 -0.097 0.000 2.746 222 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 222 T C 2.232 176.752 174.700 -0.301 0.000 1.039 222 T CA 1.272 63.230 62.100 -0.237 0.000 1.142 222 T CB -0.310 68.497 68.868 -0.102 0.000 0.866 222 T HN 0.258 nan 8.240 nan 0.000 0.444 223 L N 0.758 121.872 121.223 -0.181 0.000 2.191 223 L HA -0.137 4.203 4.340 -0.001 0.000 0.212 223 L C 2.405 179.169 176.870 -0.176 0.000 1.103 223 L CA 1.360 56.101 54.840 -0.165 0.000 0.769 223 L CB -0.426 41.586 42.059 -0.079 0.000 0.908 223 L HN 0.298 nan 8.230 nan 0.000 0.438 224 D N -0.135 120.153 120.400 -0.187 0.000 2.162 224 D HA -0.121 4.519 4.640 -0.001 0.000 0.203 224 D C 2.235 178.401 176.300 -0.225 0.000 0.967 224 D CA 0.617 54.512 54.000 -0.174 0.000 0.840 224 D CB 0.145 40.857 40.800 -0.147 0.000 0.972 224 D HN 0.196 nan 8.370 nan 0.000 0.482 225 L N 0.085 121.110 121.223 -0.329 0.000 2.465 225 L HA -0.045 4.294 4.340 -0.001 0.000 0.224 225 L C 1.480 178.180 176.870 -0.283 0.000 1.145 225 L CA -0.014 54.637 54.840 -0.315 0.000 0.834 225 L CB -0.061 41.764 42.059 -0.390 0.000 0.944 225 L HN 0.222 nan 8.230 nan 0.000 0.451 226 L N -0.220 120.821 121.223 -0.303 0.000 2.341 226 L HA 0.014 4.353 4.340 -0.001 0.000 0.214 226 L C 1.301 178.080 176.870 -0.151 0.000 1.115 226 L CA 1.257 55.937 54.840 -0.268 0.000 0.820 226 L CB -0.693 41.184 42.059 -0.303 0.000 0.944 226 L HN 0.293 nan 8.230 nan 0.000 0.452 227 K N 0.000 120.323 120.400 -0.128 0.000 2.780 227 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 227 K CA 0.000 56.237 56.287 -0.083 0.000 0.838 227 K CB 0.000 32.459 32.500 -0.069 0.000 1.064 227 K HN 0.000 nan 8.250 nan 0.000 0.543