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 3l7f_1_H DATA FIRST_RESID 2 DATA SEQUENCE VTLKESGPVL VKPTETLTLT cTVSGFSLST YGMGVGWIRQ PPGKALEWLA DATA SEQUENCE HIWWDDVKRY NPALKSRLTI SKDTSKSQVV LTMTNMDPVD TATYYcARMG DATA SEQUENCE SDYDVWFDYW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.947 176.094 -0.244 0.000 1.182 2 V CA 0.000 62.130 62.300 -0.283 0.000 1.235 2 V CB 0.000 31.269 31.823 -0.924 0.000 1.184 3 T N 2.627 117.156 114.554 -0.041 0.000 2.883 3 T HA 0.978 5.265 4.350 -0.105 0.000 0.296 3 T C -1.311 173.430 174.700 0.069 0.000 1.117 3 T CA -0.847 61.268 62.100 0.026 0.000 1.006 3 T CB 2.389 71.275 68.868 0.030 0.000 1.191 3 T HN 0.411 nan 8.240 nan 0.000 0.508 4 L N 0.574 121.845 121.223 0.080 0.000 2.472 4 L HA 0.725 5.001 4.340 -0.105 0.000 0.260 4 L C -0.606 176.292 176.870 0.046 0.000 0.963 4 L CA -0.696 54.173 54.840 0.050 0.000 0.829 4 L CB 2.476 44.559 42.059 0.040 0.000 1.348 4 L HN 0.860 nan 8.230 nan 0.000 0.408 5 K N 1.680 122.094 120.400 0.023 0.000 2.565 5 K HA 0.549 4.806 4.320 -0.105 0.000 0.249 5 K C -1.246 175.384 176.600 0.050 0.000 0.958 5 K CA -0.628 55.683 56.287 0.041 0.000 0.806 5 K CB 1.715 34.236 32.500 0.035 0.000 1.194 5 K HN 0.600 nan 8.250 nan 0.000 0.434 6 E N 1.398 121.645 120.200 0.077 0.000 2.354 6 E HA 0.077 4.364 4.350 -0.105 0.000 0.269 6 E C -0.217 176.451 176.600 0.114 0.000 1.036 6 E CA -0.213 56.280 56.400 0.156 0.000 0.876 6 E CB 1.134 30.958 29.700 0.207 0.000 1.009 6 E HN 0.600 nan 8.360 nan 0.000 0.416 7 S N 1.465 117.237 115.700 0.121 0.000 2.569 7 S HA 0.184 4.591 4.470 -0.105 0.000 0.274 7 S C 0.901 175.513 174.600 0.019 0.000 1.353 7 S CA -0.491 57.739 58.200 0.049 0.000 1.023 7 S CB 0.522 63.739 63.200 0.027 0.000 0.876 7 S HN 0.603 nan 8.310 nan 0.000 0.540 8 G N 1.080 109.874 108.800 -0.010 0.000 2.732 8 G HA2 0.387 4.284 3.960 -0.105 0.000 0.244 8 G HA3 0.387 4.284 3.960 -0.105 0.000 0.244 8 G C -2.734 172.135 174.900 -0.052 0.000 1.226 8 G CA -1.242 43.838 45.100 -0.033 0.000 0.860 8 G HN 0.645 nan 8.290 nan 0.000 0.583 9 P HA 0.221 nan 4.420 nan 0.000 0.267 9 P C -0.080 177.157 177.300 -0.105 0.000 1.209 9 P CA -0.094 62.951 63.100 -0.091 0.000 0.763 9 P CB 0.855 32.485 31.700 -0.117 0.000 0.816 10 V N 2.019 121.872 119.914 -0.103 0.000 2.715 10 V HA 0.624 4.681 4.120 -0.105 0.000 0.310 10 V C -0.631 175.408 176.094 -0.092 0.000 1.054 10 V CA -1.251 60.989 62.300 -0.100 0.000 0.928 10 V CB 2.031 33.788 31.823 -0.111 0.000 1.007 10 V HN 0.243 nan 8.190 nan 0.000 0.437 11 L N 4.412 125.596 121.223 -0.066 0.000 2.287 11 L HA 0.805 5.082 4.340 -0.105 0.000 0.287 11 L C -0.556 176.304 176.870 -0.017 0.000 1.022 11 L CA -0.101 54.721 54.840 -0.030 0.000 0.814 11 L CB 1.383 43.448 42.059 0.009 0.000 1.217 11 L HN 0.643 nan 8.230 nan 0.000 0.420 12 V N 5.151 125.057 119.914 -0.014 0.000 2.540 12 V HA 0.468 4.525 4.120 -0.105 0.000 0.302 12 V C 0.033 176.133 176.094 0.009 0.000 1.035 12 V CA -0.973 61.313 62.300 -0.023 0.000 0.873 12 V CB 1.820 33.604 31.823 -0.064 0.000 0.992 12 V HN 0.665 nan 8.190 nan 0.000 0.428 13 K N 4.533 124.938 120.400 0.007 0.000 2.270 13 K HA 0.350 4.606 4.320 -0.105 0.000 0.276 13 K C -2.517 174.088 176.600 0.007 0.000 1.023 13 K CA -1.494 54.803 56.287 0.018 0.000 0.955 13 K CB 0.748 33.255 32.500 0.012 0.000 0.975 13 K HN 0.371 nan 8.250 nan 0.000 0.471 14 P HA -0.157 nan 4.420 nan 0.000 0.264 14 P C 0.355 177.652 177.300 -0.004 0.000 1.179 14 P CA 0.971 64.076 63.100 0.008 0.000 0.763 14 P CB 0.432 32.139 31.700 0.012 0.000 0.806 15 T N -1.428 113.120 114.554 -0.010 0.000 9.545 15 T HA -0.254 4.033 4.350 -0.105 0.000 0.344 15 T C 0.444 175.128 174.700 -0.027 0.000 1.908 15 T CA 1.276 63.365 62.100 -0.018 0.000 3.011 15 T CB -2.193 66.666 68.868 -0.015 0.000 2.298 15 T HN 0.500 nan 8.240 nan 0.000 0.992 16 E N 1.174 121.357 120.200 -0.028 0.000 2.605 16 E HA 0.500 4.787 4.350 -0.105 0.000 0.255 16 E C -0.121 176.446 176.600 -0.056 0.000 1.369 16 E CA 0.023 56.400 56.400 -0.039 0.000 1.017 16 E CB 0.315 29.994 29.700 -0.035 0.000 1.086 16 E HN 0.404 nan 8.360 nan 0.000 0.605 17 T N 1.142 115.656 114.554 -0.067 0.000 2.792 17 T HA 0.357 4.644 4.350 -0.105 0.000 0.280 17 T C -0.768 173.864 174.700 -0.115 0.000 0.990 17 T CA -0.607 61.439 62.100 -0.090 0.000 0.960 17 T CB 0.672 69.490 68.868 -0.083 0.000 0.939 17 T HN 0.182 nan 8.240 nan 0.000 0.439 18 L N 3.560 124.690 121.223 -0.155 0.000 2.334 18 L HA 0.698 4.975 4.340 -0.105 0.000 0.277 18 L C -0.348 176.388 176.870 -0.224 0.000 1.075 18 L CA 0.348 55.062 54.840 -0.210 0.000 0.804 18 L CB 1.318 43.197 42.059 -0.299 0.000 1.174 18 L HN 0.586 nan 8.230 nan 0.000 0.438 19 T N 6.121 120.544 114.554 -0.220 0.000 2.949 19 T HA 0.549 4.836 4.350 -0.105 0.000 0.300 19 T C -0.689 173.873 174.700 -0.231 0.000 0.988 19 T CA -0.325 61.649 62.100 -0.210 0.000 0.993 19 T CB 0.769 69.556 68.868 -0.136 0.000 0.984 19 T HN 0.452 nan 8.240 nan 0.000 0.442 20 L N 2.448 123.482 121.223 -0.314 0.000 2.362 20 L HA 0.665 4.942 4.340 -0.105 0.000 0.271 20 L C 0.056 176.865 176.870 -0.102 0.000 1.002 20 L CA -0.823 53.851 54.840 -0.277 0.000 0.818 20 L CB 2.295 44.013 42.059 -0.567 0.000 1.298 20 L HN 0.531 nan 8.230 nan 0.000 0.420 21 T N 0.890 115.495 114.554 0.085 0.000 2.823 21 T HA 0.269 4.556 4.350 -0.105 0.000 0.279 21 T C -0.886 174.017 174.700 0.339 0.000 0.998 21 T CA -0.312 61.902 62.100 0.190 0.000 0.994 21 T CB 1.518 70.436 68.868 0.084 0.000 0.960 21 T HN 0.586 nan 8.240 nan 0.000 0.448 22 c N 4.091 122.912 118.600 0.368 0.000 2.303 22 c HA 0.710 5.217 4.570 -0.105 0.000 0.326 22 c C 0.225 174.353 174.090 0.064 0.000 1.285 22 c CA -0.264 56.156 56.329 0.152 0.000 1.675 22 c CB -0.662 41.811 42.510 -0.063 0.000 2.289 22 c HN 0.930 nan 8.230 nan 0.000 0.512 23 T N 5.368 119.935 114.554 0.022 0.000 2.771 23 T HA 0.532 4.819 4.350 -0.105 0.000 0.281 23 T C -0.397 174.270 174.700 -0.054 0.000 0.982 23 T CA -0.364 61.725 62.100 -0.018 0.000 0.978 23 T CB 1.400 70.262 68.868 -0.010 0.000 0.930 23 T HN 0.566 nan 8.240 nan 0.000 0.447 24 V N 3.140 122.980 119.914 -0.123 0.000 2.667 24 V HA 0.844 4.901 4.120 -0.105 0.000 0.308 24 V C -0.054 175.879 176.094 -0.269 0.000 1.048 24 V CA -0.476 61.693 62.300 -0.220 0.000 0.928 24 V CB 2.092 33.663 31.823 -0.421 0.000 1.004 24 V HN 1.107 nan 8.190 nan 0.000 0.444 25 S N 2.105 117.665 115.700 -0.233 0.000 2.618 25 S HA 0.816 5.223 4.470 -0.105 0.000 0.277 25 S C 0.325 174.853 174.600 -0.120 0.000 1.138 25 S CA 0.239 58.316 58.200 -0.205 0.000 0.844 25 S CB 1.927 65.068 63.200 -0.097 0.000 1.127 25 S HN 2.246 nan 8.310 nan 0.000 0.474 26 G N 0.128 108.887 108.800 -0.069 0.000 2.176 26 G HA2 0.009 3.906 3.960 -0.105 0.000 0.232 26 G HA3 0.009 3.906 3.960 -0.105 0.000 0.232 26 G C -0.169 174.849 174.900 0.197 0.000 0.986 26 G CA 0.391 45.528 45.100 0.060 0.000 0.643 26 G HN 2.092 nan 8.290 nan 0.000 0.522 27 F N -1.162 118.748 119.950 -0.065 0.000 2.770 27 F HA 0.787 5.251 4.527 -0.105 0.000 0.313 27 F C -0.616 175.170 175.800 -0.025 0.000 1.154 27 F CA -1.020 56.952 58.000 -0.046 0.000 0.923 27 F CB 0.911 39.875 39.000 -0.061 0.000 1.301 27 F HN 0.487 nan 8.300 nan 0.000 0.449 28 S N 1.368 117.106 115.700 0.064 0.000 2.489 28 S HA 0.527 4.934 4.470 -0.105 0.000 0.291 28 S C 0.289 174.936 174.600 0.078 0.000 1.151 28 S CA -0.780 57.406 58.200 -0.023 0.000 1.082 28 S CB 0.840 64.062 63.200 0.037 0.000 1.019 28 S HN 0.794 nan 8.310 nan 0.000 0.492 29 L N 4.235 125.453 121.223 -0.008 0.000 2.786 29 L HA 0.078 4.355 4.340 -0.105 0.000 0.250 29 L C 1.262 178.246 176.870 0.190 0.000 1.151 29 L CA 0.336 55.242 54.840 0.109 0.000 0.910 29 L CB -0.707 41.373 42.059 0.035 0.000 1.082 29 L HN 0.831 nan 8.230 nan 0.000 0.433 30 S N -4.783 111.034 115.700 0.195 0.000 2.820 30 S HA 0.083 4.490 4.470 -0.105 0.000 0.265 30 S C 0.627 175.370 174.600 0.239 0.000 1.043 30 S CA -0.496 57.861 58.200 0.261 0.000 1.245 30 S CB 0.119 63.431 63.200 0.188 0.000 1.187 30 S HN 0.121 nan 8.310 nan 0.000 0.673 31 T N 3.461 118.108 114.554 0.154 0.000 2.928 31 T HA 0.143 4.430 4.350 -0.105 0.000 0.305 31 T C -0.281 174.326 174.700 -0.155 0.000 1.035 31 T CA 0.185 62.316 62.100 0.052 0.000 1.145 31 T CB -0.142 68.768 68.868 0.069 0.000 0.963 31 T HN 0.406 nan 8.240 nan 0.000 0.545 32 Y N 2.170 122.196 120.300 -0.456 0.000 2.895 32 Y HA 0.220 4.707 4.550 -0.105 0.000 0.334 32 Y C 1.400 176.714 175.900 -0.978 0.000 1.261 32 Y CA 1.453 58.914 58.100 -1.065 0.000 1.560 32 Y CB -0.258 37.813 38.460 -0.649 0.000 1.253 32 Y HN 0.937 nan 8.280 nan 0.000 0.582 33 G N 4.614 111.944 108.800 -2.449 0.000 2.225 33 G HA2 -0.260 3.637 3.960 -0.105 0.000 0.254 33 G HA3 -0.260 3.637 3.960 -0.105 0.000 0.254 33 G C 0.022 174.818 174.900 -0.174 0.000 0.988 33 G CA 0.120 44.459 45.100 -1.269 0.000 0.625 33 G HN 0.548 nan 8.290 nan 0.000 0.527 34 M N 1.317 120.911 119.600 -0.010 0.000 2.217 34 M HA 0.563 4.980 4.480 -0.105 0.000 0.354 34 M C 0.770 177.309 176.300 0.399 0.000 1.225 34 M CA 0.256 55.664 55.300 0.181 0.000 1.137 34 M CB 0.509 33.246 32.600 0.228 0.000 1.576 34 M HN 0.610 nan 8.290 nan 0.000 0.461 35 G N 1.810 110.672 108.800 0.104 0.000 2.696 35 G HA2 0.690 4.587 3.960 -0.105 0.000 0.295 35 G HA3 0.690 4.587 3.960 -0.105 0.000 0.295 35 G C -1.836 172.924 174.900 -0.233 0.000 1.398 35 G CA -0.487 44.495 45.100 -0.197 0.000 0.920 35 G HN 0.529 nan 8.290 nan 0.000 0.492 36 V N 0.008 119.804 119.914 -0.197 0.000 2.709 36 V HA 0.894 4.951 4.120 -0.105 0.000 0.308 36 V C 0.530 176.542 176.094 -0.137 0.000 1.062 36 V CA -0.102 62.107 62.300 -0.152 0.000 0.901 36 V CB 1.867 33.644 31.823 -0.078 0.000 1.003 36 V HN 1.193 nan 8.190 nan 0.000 0.425 37 G N 2.083 110.766 108.800 -0.194 0.000 2.569 37 G HA2 0.695 4.592 3.960 -0.105 0.000 0.300 37 G HA3 0.695 4.592 3.960 -0.105 0.000 0.300 37 G C -2.234 172.430 174.900 -0.393 0.000 1.269 37 G CA -0.612 44.443 45.100 -0.076 0.000 0.959 37 G HN 0.551 nan 8.290 nan 0.000 0.478 38 W N -0.017 121.202 121.300 -0.135 0.000 2.656 38 W HA 0.692 5.288 4.660 -0.107 0.000 0.327 38 W C -0.813 175.625 176.519 -0.136 0.000 1.041 38 W CA -0.493 56.779 57.345 -0.121 0.000 1.229 38 W CB 2.248 31.684 29.460 -0.040 0.000 1.397 38 W HN 0.223 nan 8.180 nan 0.000 0.479 39 I N 3.451 124.109 120.570 0.145 0.000 2.619 39 I HA 0.501 4.608 4.170 -0.105 0.000 0.292 39 I C -0.149 176.107 176.117 0.231 0.000 1.100 39 I CA -1.119 60.268 61.300 0.145 0.000 1.043 39 I CB 1.875 39.919 38.000 0.073 0.000 1.239 39 I HN 0.420 nan 8.210 nan 0.000 0.420 40 R N 3.824 124.362 120.500 0.064 0.000 2.902 40 R HA 0.840 5.117 4.340 -0.105 0.000 0.258 40 R C -1.022 175.265 176.300 -0.022 0.000 1.071 40 R CA -0.949 55.052 56.100 -0.166 0.000 1.024 40 R CB 1.733 31.563 30.300 -0.783 0.000 1.184 40 R HN 0.614 nan 8.270 nan 0.000 0.492 41 Q N 1.239 120.999 119.800 -0.066 0.000 2.650 41 Q HA 0.347 4.624 4.340 -0.105 0.000 0.239 41 Q C -2.640 173.353 176.000 -0.012 0.000 0.893 41 Q CA -2.082 53.739 55.803 0.030 0.000 0.755 41 Q CB 2.286 31.120 28.738 0.159 0.000 1.349 41 Q HN 0.466 nan 8.270 nan 0.000 0.461 42 P HA 0.063 nan 4.420 nan 0.000 0.268 42 P C -2.556 174.764 177.300 0.034 0.000 1.208 42 P CA -0.718 62.390 63.100 0.013 0.000 0.777 42 P CB -0.018 31.696 31.700 0.023 0.000 0.875 43 P HA -0.005 nan 4.420 nan 0.000 0.264 43 P C 0.984 178.313 177.300 0.048 0.000 1.183 43 P CA 1.288 64.418 63.100 0.049 0.000 0.763 43 P CB -0.058 31.679 31.700 0.060 0.000 0.807 44 G N 1.629 110.456 108.800 0.046 0.000 2.200 44 G HA2 -0.300 3.597 3.960 -0.105 0.000 0.267 44 G HA3 -0.300 3.597 3.960 -0.105 0.000 0.267 44 G C 0.195 175.118 174.900 0.038 0.000 0.993 44 G CA 0.472 45.597 45.100 0.041 0.000 0.701 44 G HN 0.555 nan 8.290 nan 0.000 0.524 45 K N -0.583 119.841 120.400 0.039 0.000 2.331 45 K HA 0.796 5.053 4.320 -0.105 0.000 0.238 45 K C 0.646 177.271 176.600 0.041 0.000 1.058 45 K CA -0.435 55.875 56.287 0.039 0.000 0.871 45 K CB 1.525 34.048 32.500 0.038 0.000 1.292 45 K HN 0.374 nan 8.250 nan 0.000 0.470 46 A N 0.858 123.704 122.820 0.044 0.000 2.327 46 A HA 0.320 4.577 4.320 -0.105 0.000 0.255 46 A C -0.153 177.472 177.584 0.068 0.000 1.099 46 A CA -0.324 51.744 52.037 0.052 0.000 0.801 46 A CB -0.059 18.975 19.000 0.055 0.000 1.062 46 A HN 0.558 nan 8.150 nan 0.000 0.496 47 L N 0.591 121.864 121.223 0.084 0.000 2.397 47 L HA 0.345 4.622 4.340 -0.105 0.000 0.271 47 L C 0.627 177.586 176.870 0.149 0.000 1.148 47 L CA 0.233 55.148 54.840 0.124 0.000 0.825 47 L CB 0.646 42.788 42.059 0.138 0.000 1.117 47 L HN 0.846 nan 8.230 nan 0.000 0.456 48 E N 2.361 122.656 120.200 0.159 0.000 2.263 48 E HA 0.131 4.418 4.350 -0.105 0.000 0.268 48 E C -1.669 175.071 176.600 0.234 0.000 0.884 48 E CA -0.836 55.672 56.400 0.180 0.000 0.766 48 E CB 1.330 31.093 29.700 0.105 0.000 1.196 48 E HN 0.476 nan 8.360 nan 0.000 0.416 49 W N 6.910 128.284 121.300 0.122 0.000 2.304 49 W HA 0.231 4.828 4.660 -0.105 0.000 0.313 49 W C -0.531 176.069 176.519 0.135 0.000 1.323 49 W CA -0.150 57.277 57.345 0.137 0.000 1.223 49 W CB 0.519 30.097 29.460 0.196 0.000 1.237 49 W HN 0.679 nan 8.180 nan 0.000 0.535 50 L N 4.747 125.675 121.223 -0.491 0.000 2.262 50 L HA 0.514 4.791 4.340 -0.105 0.000 0.197 50 L C 0.969 177.277 176.870 -0.935 0.000 1.073 50 L CA 0.540 55.063 54.840 -0.527 0.000 0.800 50 L CB -0.680 41.299 42.059 -0.133 0.000 0.987 50 L HN 0.547 nan 8.230 nan 0.000 0.470 51 A N -1.216 121.122 122.820 -0.804 0.000 2.583 51 A HA 0.567 4.824 4.320 -0.105 0.000 0.292 51 A C -1.599 175.979 177.584 -0.010 0.000 1.045 51 A CA -0.648 51.080 52.037 -0.515 0.000 0.672 51 A CB 0.853 19.720 19.000 -0.221 0.000 1.283 51 A HN 0.342 nan 8.150 nan 0.000 0.419 52 H N -0.247 118.852 119.070 0.048 0.000 3.008 52 H HA 0.840 5.333 4.556 -0.105 0.000 0.354 52 H C -1.702 173.526 175.328 -0.167 0.000 1.252 52 H CA -0.767 55.279 56.048 -0.003 0.000 1.117 52 H CB 1.780 31.563 29.762 0.036 0.000 1.857 52 H HN 0.940 nan 8.280 nan 0.000 0.547 53 I N 0.985 121.510 120.570 -0.074 0.000 2.686 53 I HA 0.353 4.460 4.170 -0.105 0.000 0.295 53 I C -1.597 174.429 176.117 -0.151 0.000 1.114 53 I CA -0.720 60.523 61.300 -0.096 0.000 1.038 53 I CB 2.099 40.084 38.000 -0.025 0.000 1.238 53 I HN 0.579 nan 8.210 nan 0.000 0.420 54 W N 5.296 126.610 121.300 0.022 0.000 2.485 54 W HA 0.340 4.938 4.660 -0.104 0.000 0.364 54 W C 0.601 177.102 176.519 -0.031 0.000 1.171 54 W CA -0.319 57.023 57.345 -0.005 0.000 1.304 54 W CB 0.499 29.816 29.460 -0.237 0.000 1.335 54 W HN 0.704 nan 8.180 nan 0.000 0.643 55 W N 0.993 122.468 121.300 0.293 0.000 2.308 55 W HA -0.312 4.285 4.660 -0.106 0.000 0.301 55 W C 1.284 177.883 176.519 0.133 0.000 1.220 55 W CA 1.963 59.406 57.345 0.163 0.000 1.240 55 W CB -0.789 28.741 29.460 0.116 0.000 1.142 55 W HN 0.291 nan 8.180 nan 0.000 0.521 56 D N -0.792 119.156 120.400 -0.754 0.000 2.325 56 D HA -0.024 4.553 4.640 -0.105 0.000 0.225 56 D C 0.525 176.680 176.300 -0.241 0.000 1.096 56 D CA 0.854 54.523 54.000 -0.552 0.000 0.844 56 D CB -0.692 39.593 40.800 -0.859 0.000 0.925 56 D HN 0.283 nan 8.370 nan 0.000 0.513 57 D N -1.410 118.915 120.400 -0.125 0.000 2.876 57 D HA -0.170 4.407 4.640 -0.105 0.000 0.196 57 D C -0.542 175.736 176.300 -0.037 0.000 1.014 57 D CA 0.482 54.457 54.000 -0.042 0.000 1.012 57 D CB -1.281 39.504 40.800 -0.025 0.000 1.080 57 D HN 0.194 nan 8.370 nan 0.000 0.438 58 V N 0.918 120.799 119.914 -0.054 0.000 2.599 58 V HA 0.074 4.131 4.120 -0.105 0.000 0.300 58 V C 0.950 177.070 176.094 0.043 0.000 1.034 58 V CA 0.812 63.116 62.300 0.006 0.000 1.115 58 V CB 1.075 32.906 31.823 0.012 0.000 0.934 58 V HN 0.019 nan 8.190 nan 0.000 0.485 59 K N 5.399 125.772 120.400 -0.046 0.000 2.324 59 K HA 0.689 4.946 4.320 -0.105 0.000 0.253 59 K C -0.750 175.646 176.600 -0.341 0.000 0.932 59 K CA -0.941 55.203 56.287 -0.238 0.000 0.799 59 K CB 2.088 34.414 32.500 -0.290 0.000 1.154 59 K HN 0.434 nan 8.250 nan 0.000 0.425 60 R N 2.166 122.313 120.500 -0.589 0.000 2.686 60 R HA 0.435 4.712 4.340 -0.105 0.000 0.286 60 R C -1.259 174.697 176.300 -0.573 0.000 0.969 60 R CA -0.786 55.056 56.100 -0.429 0.000 0.898 60 R CB 1.397 31.503 30.300 -0.324 0.000 1.183 60 R HN 0.622 nan 8.270 nan 0.000 0.456 61 Y N 0.068 120.340 120.300 -0.047 0.000 2.512 61 Y HA 0.250 4.737 4.550 -0.106 0.000 0.348 61 Y C 0.746 176.469 175.900 -0.296 0.000 0.990 61 Y CA -0.969 56.960 58.100 -0.285 0.000 1.033 61 Y CB 1.649 40.010 38.460 -0.166 0.000 1.259 61 Y HN 0.444 nan 8.280 nan 0.000 0.461 62 N N 4.778 123.170 118.700 -0.513 0.000 2.365 62 N HA -0.037 4.640 4.740 -0.105 0.000 0.265 62 N C -1.768 173.775 175.510 0.055 0.000 1.288 62 N CA -0.715 52.241 53.050 -0.156 0.000 0.869 62 N CB 1.079 39.439 38.487 -0.211 0.000 1.071 62 N HN 0.399 nan 8.380 nan 0.000 0.480 63 P HA -0.092 nan 4.420 nan 0.000 0.220 63 P C 0.830 178.163 177.300 0.056 0.000 1.148 63 P CA 0.964 64.128 63.100 0.107 0.000 0.803 63 P CB 0.064 31.842 31.700 0.130 0.000 0.782 64 A N -0.284 122.573 122.820 0.060 0.000 2.019 64 A HA -0.078 4.179 4.320 -0.105 0.000 0.219 64 A C 2.062 179.650 177.584 0.005 0.000 1.164 64 A CA 1.348 53.407 52.037 0.037 0.000 0.644 64 A CB -1.208 17.822 19.000 0.051 0.000 0.805 64 A HN 0.234 nan 8.150 nan 0.000 0.449 65 L N -1.605 119.608 121.223 -0.016 0.000 2.966 65 L HA 0.145 4.422 4.340 -0.105 0.000 0.262 65 L C 1.766 178.578 176.870 -0.097 0.000 1.165 65 L CA 0.427 55.238 54.840 -0.048 0.000 0.978 65 L CB 0.227 42.256 42.059 -0.049 0.000 1.337 65 L HN 0.315 nan 8.230 nan 0.000 0.563 66 K N 1.716 122.060 120.400 -0.093 0.000 2.107 66 K HA -0.272 3.985 4.320 -0.105 0.000 0.211 66 K C 2.128 178.579 176.600 -0.248 0.000 1.049 66 K CA 2.436 58.614 56.287 -0.183 0.000 0.927 66 K CB -0.499 31.950 32.500 -0.086 0.000 0.714 66 K HN 0.303 nan 8.250 nan 0.000 0.452 67 S N -0.379 115.231 115.700 -0.150 0.000 2.469 67 S HA -0.079 4.328 4.470 -0.105 0.000 0.238 67 S C 1.648 176.156 174.600 -0.152 0.000 0.998 67 S CA 0.640 58.758 58.200 -0.138 0.000 0.957 67 S CB -0.268 62.882 63.200 -0.084 0.000 0.764 67 S HN 0.475 nan 8.310 nan 0.000 0.514 68 R N -0.084 120.322 120.500 -0.157 0.000 2.362 68 R HA 0.431 4.708 4.340 -0.105 0.000 0.227 68 R C -0.394 175.800 176.300 -0.177 0.000 0.905 68 R CA -0.004 56.012 56.100 -0.139 0.000 1.067 68 R CB 0.164 30.405 30.300 -0.099 0.000 1.078 68 R HN 0.390 nan 8.270 nan 0.000 0.516 69 L N 0.651 121.713 121.223 -0.268 0.000 2.334 69 L HA 0.465 4.742 4.340 -0.105 0.000 0.276 69 L C -0.332 176.329 176.870 -0.348 0.000 1.014 69 L CA -0.547 54.128 54.840 -0.275 0.000 0.815 69 L CB 2.289 44.213 42.059 -0.225 0.000 1.268 69 L HN -0.146 nan 8.230 nan 0.000 0.428 70 T N 2.891 117.368 114.554 -0.128 0.000 2.909 70 T HA 0.619 4.906 4.350 -0.105 0.000 0.299 70 T C -0.929 173.842 174.700 0.119 0.000 1.073 70 T CA -0.438 61.671 62.100 0.015 0.000 0.999 70 T CB 2.348 71.193 68.868 -0.037 0.000 1.098 70 T HN 0.430 nan 8.240 nan 0.000 0.477 71 I N 2.347 123.050 120.570 0.221 0.000 2.686 71 I HA 0.720 4.827 4.170 -0.105 0.000 0.295 71 I C -0.869 175.297 176.117 0.081 0.000 1.114 71 I CA -0.351 61.013 61.300 0.108 0.000 1.038 71 I CB 1.753 39.793 38.000 0.068 0.000 1.238 71 I HN 0.909 nan 8.210 nan 0.000 0.420 72 S N 5.914 121.656 115.700 0.070 0.000 2.638 72 S HA 0.698 5.105 4.470 -0.105 0.000 0.274 72 S C -1.364 173.276 174.600 0.067 0.000 1.157 72 S CA -0.901 57.333 58.200 0.057 0.000 0.826 72 S CB 2.244 65.468 63.200 0.040 0.000 1.139 72 S HN 0.759 nan 8.310 nan 0.000 0.474 73 K N -0.110 120.322 120.400 0.054 0.000 2.482 73 K HA 0.728 4.985 4.320 -0.105 0.000 0.257 73 K C -2.181 174.443 176.600 0.039 0.000 0.969 73 K CA -0.703 55.616 56.287 0.054 0.000 0.842 73 K CB 2.111 34.648 32.500 0.061 0.000 1.359 73 K HN 0.533 nan 8.250 nan 0.000 0.441 74 D N 1.455 121.873 120.400 0.030 0.000 2.476 74 D HA 0.201 4.778 4.640 -0.105 0.000 0.251 74 D C -0.033 176.273 176.300 0.010 0.000 1.291 74 D CA -0.427 53.585 54.000 0.020 0.000 0.939 74 D CB 2.148 42.956 40.800 0.014 0.000 1.221 74 D HN 0.605 nan 8.370 nan 0.000 0.567 75 T N 1.278 115.841 114.554 0.016 0.000 2.708 75 T HA -0.144 4.143 4.350 -0.105 0.000 0.266 75 T C 1.924 176.616 174.700 -0.013 0.000 1.037 75 T CA 2.031 64.135 62.100 0.006 0.000 1.146 75 T CB -0.061 68.826 68.868 0.030 0.000 0.865 75 T HN 0.561 nan 8.240 nan 0.000 0.435 76 S N 1.555 117.253 115.700 -0.003 0.000 2.400 76 S HA -0.092 4.315 4.470 -0.105 0.000 0.232 76 S C 1.875 176.463 174.600 -0.020 0.000 1.025 76 S CA 1.023 59.217 58.200 -0.010 0.000 0.993 76 S CB -0.340 62.858 63.200 -0.002 0.000 0.808 76 S HN 0.448 nan 8.310 nan 0.000 0.478 77 K N 0.604 120.994 120.400 -0.018 0.000 2.365 77 K HA 0.237 4.494 4.320 -0.105 0.000 0.197 77 K C 0.289 176.866 176.600 -0.039 0.000 1.042 77 K CA 0.507 56.781 56.287 -0.022 0.000 0.987 77 K CB -0.023 32.471 32.500 -0.011 0.000 0.779 77 K HN 0.283 nan 8.250 nan 0.000 0.484 78 S N 1.045 116.712 115.700 -0.055 0.000 3.698 78 S HA -0.154 4.253 4.470 -0.105 0.000 0.338 78 S C -0.826 173.726 174.600 -0.079 0.000 1.089 78 S CA 0.622 58.762 58.200 -0.100 0.000 0.991 78 S CB -0.970 62.150 63.200 -0.134 0.000 0.909 78 S HN 0.418 nan 8.310 nan 0.000 0.485 79 Q N -0.123 119.658 119.800 -0.032 0.000 2.347 79 Q HA 0.648 4.925 4.340 -0.105 0.000 0.271 79 Q C -0.671 175.356 176.000 0.044 0.000 1.064 79 Q CA -0.766 55.042 55.803 0.008 0.000 0.800 79 Q CB 2.382 31.132 28.738 0.019 0.000 1.304 79 Q HN 0.208 nan 8.270 nan 0.000 0.438 80 V N 2.352 122.322 119.914 0.093 0.000 2.547 80 V HA 0.528 4.585 4.120 -0.105 0.000 0.299 80 V C -0.374 175.875 176.094 0.258 0.000 1.040 80 V CA -0.663 61.738 62.300 0.167 0.000 0.913 80 V CB 1.861 33.794 31.823 0.182 0.000 0.992 80 V HN 0.510 nan 8.190 nan 0.000 0.449 81 V N 5.180 125.209 119.914 0.192 0.000 2.680 81 V HA 0.564 4.621 4.120 -0.105 0.000 0.309 81 V C -0.729 175.351 176.094 -0.024 0.000 1.052 81 V CA -0.684 61.669 62.300 0.089 0.000 0.908 81 V CB 1.896 33.731 31.823 0.020 0.000 1.001 81 V HN 0.643 nan 8.190 nan 0.000 0.431 82 L N 3.686 124.737 121.223 -0.287 0.000 2.356 82 L HA 0.772 5.049 4.340 -0.105 0.000 0.277 82 L C -0.168 176.485 176.870 -0.362 0.000 0.996 82 L CA 0.402 54.953 54.840 -0.482 0.000 0.822 82 L CB 2.229 43.569 42.059 -1.199 0.000 1.256 82 L HN 0.769 nan 8.230 nan 0.000 0.413 83 T N 5.872 120.283 114.554 -0.238 0.000 2.809 83 T HA 0.532 4.819 4.350 -0.105 0.000 0.284 83 T C -0.577 174.010 174.700 -0.187 0.000 0.992 83 T CA -0.228 61.754 62.100 -0.196 0.000 0.957 83 T CB 1.069 69.859 68.868 -0.131 0.000 0.942 83 T HN 0.600 nan 8.240 nan 0.000 0.439 84 M N 4.084 123.567 119.600 -0.195 0.000 2.142 84 M HA 0.388 4.805 4.480 -0.105 0.000 0.299 84 M C -0.107 176.114 176.300 -0.131 0.000 0.960 84 M CA -0.530 54.673 55.300 -0.161 0.000 0.920 84 M CB 1.220 33.719 32.600 -0.168 0.000 1.541 84 M HN 0.764 nan 8.290 nan 0.000 0.429 85 T N 0.389 114.878 114.554 -0.109 0.000 2.902 85 T HA 0.437 4.724 4.350 -0.105 0.000 0.280 85 T C 0.385 175.043 174.700 -0.069 0.000 0.992 85 T CA -0.618 61.430 62.100 -0.087 0.000 1.015 85 T CB 0.844 69.663 68.868 -0.083 0.000 1.044 85 T HN 0.817 nan 8.240 nan 0.000 0.520 86 N N 0.827 119.494 118.700 -0.055 0.000 2.727 86 N HA -0.125 4.552 4.740 -0.105 0.000 0.251 86 N C -0.265 175.225 175.510 -0.033 0.000 1.040 86 N CA 0.194 53.220 53.050 -0.040 0.000 0.712 86 N CB -0.810 37.655 38.487 -0.037 0.000 0.912 86 N HN 0.605 nan 8.380 nan 0.000 0.545 87 M N 0.471 120.050 119.600 -0.036 0.000 2.250 87 M HA 0.110 4.527 4.480 -0.105 0.000 0.325 87 M C 0.739 177.036 176.300 -0.005 0.000 1.084 87 M CA 0.946 56.231 55.300 -0.025 0.000 1.161 87 M CB 0.355 32.931 32.600 -0.040 0.000 1.481 87 M HN 0.162 nan 8.290 nan 0.000 0.449 88 D N 1.933 122.340 120.400 0.011 0.000 2.732 88 D HA 0.348 4.925 4.640 -0.105 0.000 0.229 88 D C -2.220 174.103 176.300 0.038 0.000 1.152 88 D CA -1.638 52.374 54.000 0.021 0.000 0.854 88 D CB 2.768 43.579 40.800 0.019 0.000 1.590 88 D HN 0.110 nan 8.370 nan 0.000 0.468 89 P HA -0.145 nan 4.420 nan 0.000 0.217 89 P C 1.606 178.944 177.300 0.063 0.000 1.151 89 P CA 0.717 63.852 63.100 0.058 0.000 0.849 89 P CB 0.343 32.075 31.700 0.053 0.000 0.787 90 V N 0.381 120.326 119.914 0.052 0.000 2.688 90 V HA -0.208 3.849 4.120 -0.105 0.000 0.256 90 V C 1.453 177.587 176.094 0.066 0.000 1.084 90 V CA 1.894 64.226 62.300 0.053 0.000 1.103 90 V CB -1.147 30.700 31.823 0.041 0.000 0.688 90 V HN 0.183 nan 8.190 nan 0.000 0.480 91 D N -0.710 119.737 120.400 0.079 0.000 2.349 91 D HA -0.009 4.568 4.640 -0.105 0.000 0.224 91 D C 0.929 177.339 176.300 0.184 0.000 1.029 91 D CA 0.288 54.364 54.000 0.128 0.000 0.879 91 D CB -0.067 40.806 40.800 0.121 0.000 0.906 91 D HN 0.346 nan 8.370 nan 0.000 0.528 92 T N 1.541 116.173 114.554 0.131 0.000 2.784 92 T HA 0.398 4.685 4.350 -0.105 0.000 0.291 92 T C 0.223 175.002 174.700 0.132 0.000 0.942 92 T CA 0.043 62.225 62.100 0.138 0.000 1.161 92 T CB 0.655 69.586 68.868 0.106 0.000 0.885 92 T HN 0.143 nan 8.240 nan 0.000 0.534 93 A N 3.463 126.397 122.820 0.190 0.000 2.540 93 A HA 0.675 4.932 4.320 -0.105 0.000 0.291 93 A C -0.299 177.338 177.584 0.089 0.000 1.083 93 A CA -0.993 51.079 52.037 0.057 0.000 0.650 93 A CB 0.928 19.832 19.000 -0.160 0.000 1.292 93 A HN 0.515 nan 8.150 nan 0.000 0.435 94 T N 1.380 115.906 114.554 -0.047 0.000 2.780 94 T HA 0.526 4.813 4.350 -0.105 0.000 0.294 94 T C -1.287 173.284 174.700 -0.216 0.000 0.949 94 T CA 0.712 62.760 62.100 -0.087 0.000 1.074 94 T CB -0.194 68.577 68.868 -0.162 0.000 0.910 94 T HN 0.312 nan 8.240 nan 0.000 0.501 95 Y N 2.689 122.908 120.300 -0.136 0.000 2.342 95 Y HA 0.428 4.914 4.550 -0.106 0.000 0.338 95 Y C -0.263 175.658 175.900 0.035 0.000 0.965 95 Y CA -1.059 57.067 58.100 0.043 0.000 1.159 95 Y CB 0.532 39.052 38.460 0.100 0.000 1.157 95 Y HN 0.587 nan 8.280 nan 0.000 0.486 96 Y N 1.908 122.418 120.300 0.351 0.000 2.387 96 Y HA 0.529 5.017 4.550 -0.104 0.000 0.330 96 Y C 0.392 176.198 175.900 -0.156 0.000 1.133 96 Y CA -1.219 56.994 58.100 0.189 0.000 1.152 96 Y CB 1.179 39.825 38.460 0.309 0.000 1.215 96 Y HN 0.661 nan 8.280 nan 0.000 0.466 97 c N 0.853 119.205 118.600 -0.414 0.000 2.391 97 c HA 1.016 5.523 4.570 -0.105 0.000 0.339 97 c C -0.162 173.577 174.090 -0.586 0.000 1.205 97 c CA -0.701 55.035 56.329 -0.988 0.000 1.937 97 c CB 0.121 41.709 42.510 -1.537 0.000 2.341 97 c HN 1.019 nan 8.230 nan 0.000 0.516 98 A N 3.053 125.445 122.820 -0.714 0.000 2.572 98 A HA 0.839 5.096 4.320 -0.105 0.000 0.295 98 A C -0.800 176.561 177.584 -0.372 0.000 1.072 98 A CA -0.706 50.924 52.037 -0.678 0.000 0.691 98 A CB 1.232 19.339 19.000 -1.488 0.000 1.291 98 A HN 1.058 nan 8.150 nan 0.000 0.404 99 R N 1.103 121.479 120.500 -0.206 0.000 2.404 99 R HA 0.568 4.845 4.340 -0.105 0.000 0.291 99 R C -0.543 175.670 176.300 -0.146 0.000 1.025 99 R CA -0.580 55.418 56.100 -0.171 0.000 0.991 99 R CB 0.592 30.730 30.300 -0.270 0.000 1.053 99 R HN 0.754 nan 8.270 nan 0.000 0.479 100 M N 1.505 120.933 119.600 -0.287 0.000 2.240 100 M HA 0.157 4.574 4.480 -0.105 0.000 0.333 100 M C 1.341 177.314 176.300 -0.545 0.000 1.110 100 M CA 0.647 55.628 55.300 -0.531 0.000 1.173 100 M CB 1.241 33.432 32.600 -0.681 0.000 1.458 100 M HN 0.807 nan 8.290 nan 0.000 0.458 101 G N -0.428 107.779 108.800 -0.988 0.000 3.126 101 G HA2 0.254 4.151 3.960 -0.105 0.000 0.224 101 G HA3 0.254 4.151 3.960 -0.105 0.000 0.224 101 G C 0.189 174.606 174.900 -0.805 0.000 1.142 101 G CA 0.381 44.881 45.100 -1.001 0.000 0.759 101 G HN 0.721 nan 8.290 nan 0.000 0.550 102 S N -0.508 114.766 115.700 -0.710 0.000 2.697 102 S HA 0.410 4.817 4.470 -0.105 0.000 0.289 102 S C 0.166 174.713 174.600 -0.087 0.000 1.149 102 S CA 0.142 58.160 58.200 -0.305 0.000 0.850 102 S CB 1.888 64.939 63.200 -0.248 0.000 1.151 102 S HN 0.005 nan 8.310 nan 0.000 0.491 103 D N -0.811 119.549 120.400 -0.066 0.000 2.340 103 D HA 0.091 4.668 4.640 -0.105 0.000 0.220 103 D C 0.709 176.815 176.300 -0.323 0.000 1.039 103 D CA 0.487 54.385 54.000 -0.170 0.000 0.866 103 D CB -0.160 40.447 40.800 -0.321 0.000 0.913 103 D HN 0.540 nan 8.370 nan 0.000 0.523 104 Y N 0.523 120.662 120.300 -0.269 0.000 3.116 104 Y HA 0.188 4.675 4.550 -0.105 0.000 0.220 104 Y C -0.112 175.739 175.900 -0.083 0.000 0.965 104 Y CA -0.312 57.630 58.100 -0.263 0.000 1.476 104 Y CB 0.300 38.669 38.460 -0.152 0.000 1.493 104 Y HN -0.274 nan 8.280 nan 0.000 0.423 105 D N 1.833 122.237 120.400 0.006 0.000 2.455 105 D HA 0.123 4.700 4.640 -0.105 0.000 0.241 105 D C -0.559 175.565 176.300 -0.294 0.000 1.138 105 D CA 0.487 54.440 54.000 -0.078 0.000 0.877 105 D CB 1.815 42.709 40.800 0.157 0.000 1.187 105 D HN -0.059 nan 8.370 nan 0.000 0.451 106 V N 5.772 125.491 119.914 -0.326 0.000 2.267 106 V HA 0.166 4.223 4.120 -0.105 0.000 0.254 106 V C 0.070 175.768 176.094 -0.660 0.000 1.144 106 V CA -0.395 61.540 62.300 -0.609 0.000 0.992 106 V CB -0.637 30.820 31.823 -0.610 0.000 1.199 106 V HN 0.393 nan 8.190 nan 0.000 0.493 107 W N 3.257 124.082 121.300 -0.792 0.000 3.029 107 W HA 0.768 5.365 4.660 -0.106 0.000 0.339 107 W C -1.885 174.084 176.519 -0.918 0.000 1.198 107 W CA -1.576 55.293 57.345 -0.793 0.000 1.148 107 W CB 1.340 30.627 29.460 -0.288 0.000 1.451 107 W HN 0.191 nan 8.180 nan 0.000 0.564 108 F N 1.961 122.076 119.950 0.274 0.000 2.495 108 F HA 0.228 4.693 4.527 -0.104 0.000 0.327 108 F C 1.110 177.086 175.800 0.293 0.000 1.103 108 F CA -0.622 57.375 58.000 -0.004 0.000 0.949 108 F CB 1.607 40.344 39.000 -0.438 0.000 1.142 108 F HN 0.321 nan 8.300 nan 0.000 0.457 109 D N 0.400 120.956 120.400 0.260 0.000 2.470 109 D HA 0.036 4.613 4.640 -0.105 0.000 0.238 109 D C -0.378 175.945 176.300 0.038 0.000 1.054 109 D CA 0.608 54.747 54.000 0.232 0.000 0.896 109 D CB -0.013 40.884 40.800 0.162 0.000 1.118 109 D HN 0.400 nan 8.370 nan 0.000 0.497 110 Y N -0.988 119.387 120.300 0.125 0.000 2.425 110 Y HA 0.478 4.965 4.550 -0.106 0.000 0.344 110 Y C -1.000 174.946 175.900 0.076 0.000 0.969 110 Y CA -1.079 57.113 58.100 0.153 0.000 1.052 110 Y CB 1.782 40.266 38.460 0.040 0.000 1.215 110 Y HN -0.219 nan 8.280 nan 0.000 0.451 111 W N 1.205 122.593 121.300 0.148 0.000 2.819 111 W HA 0.649 5.245 4.660 -0.106 0.000 0.337 111 W C 0.337 176.911 176.519 0.092 0.000 1.077 111 W CA -1.131 56.244 57.345 0.051 0.000 1.226 111 W CB 1.571 31.004 29.460 -0.045 0.000 1.419 111 W HN 0.701 nan 8.180 nan 0.000 0.502 112 G N 0.879 109.837 108.800 0.264 0.000 2.716 112 G HA2 0.183 4.080 3.960 -0.105 0.000 0.251 112 G HA3 0.183 4.080 3.960 -0.105 0.000 0.251 112 G C 0.474 175.592 174.900 0.362 0.000 1.224 112 G CA -0.391 44.844 45.100 0.225 0.000 0.891 112 G HN 0.662 nan 8.290 nan 0.000 0.561 113 Q N -0.756 119.198 119.800 0.256 0.000 2.403 113 Q HA 0.387 4.664 4.340 -0.105 0.000 0.203 113 Q C 0.969 177.105 176.000 0.227 0.000 0.932 113 Q CA 0.189 56.147 55.803 0.259 0.000 0.945 113 Q CB 0.136 28.961 28.738 0.145 0.000 1.045 113 Q HN 1.355 nan 8.270 nan 0.000 0.511 114 G N 0.342 109.202 108.800 0.100 0.000 2.721 114 G HA2 -0.159 3.738 3.960 -0.105 0.000 0.686 114 G HA3 -0.159 3.738 3.960 -0.105 0.000 0.686 114 G C -0.883 173.945 174.900 -0.121 0.000 1.236 114 G CA -0.225 44.687 45.100 -0.313 0.000 0.786 114 G HN 0.190 nan 8.290 nan 0.000 0.616 115 T N 0.879 115.383 114.554 -0.084 0.000 2.881 115 T HA 0.543 4.830 4.350 -0.105 0.000 0.290 115 T C -0.299 174.408 174.700 0.011 0.000 1.000 115 T CA -0.520 61.572 62.100 -0.013 0.000 0.978 115 T CB 1.137 70.027 68.868 0.036 0.000 0.997 115 T HN 1.455 nan 8.240 nan 0.000 0.443 116 L N 7.020 128.233 121.223 -0.018 0.000 2.315 116 L HA 0.559 4.836 4.340 -0.105 0.000 0.283 116 L C -0.694 176.176 176.870 -0.001 0.000 1.089 116 L CA 0.072 54.914 54.840 0.003 0.000 0.833 116 L CB 0.449 42.485 42.059 -0.040 0.000 1.170 116 L HN 0.450 nan 8.230 nan 0.000 0.442 117 V N 4.877 124.830 119.914 0.065 0.000 2.394 117 V HA 0.447 4.504 4.120 -0.105 0.000 0.282 117 V C 0.279 176.389 176.094 0.027 0.000 1.031 117 V CA -0.401 61.886 62.300 -0.021 0.000 0.881 117 V CB 1.512 33.224 31.823 -0.185 0.000 0.982 117 V HN 0.840 nan 8.190 nan 0.000 0.451 118 T N 4.701 119.242 114.554 -0.020 0.000 2.786 118 T HA 0.442 4.729 4.350 -0.105 0.000 0.283 118 T C -0.308 174.411 174.700 0.031 0.000 0.992 118 T CA -0.329 61.775 62.100 0.005 0.000 0.954 118 T CB 1.394 70.218 68.868 -0.073 0.000 0.934 118 T HN 0.341 nan 8.240 nan 0.000 0.440 119 V N 3.570 123.523 119.914 0.066 0.000 2.348 119 V HA 0.717 4.774 4.120 -0.105 0.000 0.270 119 V C 0.275 176.438 176.094 0.115 0.000 1.037 119 V CA -0.347 61.993 62.300 0.067 0.000 0.872 119 V CB 0.757 32.610 31.823 0.050 0.000 1.002 119 V HN 0.909 nan 8.190 nan 0.000 0.464 120 S N 2.797 118.579 115.700 0.137 0.000 2.552 120 S HA 0.391 4.798 4.470 -0.105 0.000 0.272 120 S C 0.674 175.354 174.600 0.133 0.000 1.150 120 S CA 0.132 58.440 58.200 0.180 0.000 0.849 120 S CB 2.154 65.590 63.200 0.394 0.000 1.113 120 S HN 0.941 nan 8.310 nan 0.000 0.458 121 S N 2.008 117.756 115.700 0.079 0.000 2.548 121 S HA 0.471 4.878 4.470 -0.105 0.000 0.215 121 S C 0.881 175.498 174.600 0.029 0.000 0.976 121 S CA 0.296 58.523 58.200 0.045 0.000 0.908 121 S CB -0.222 62.987 63.200 0.015 0.000 0.781 121 S HN 1.164 nan 8.310 nan 0.000 0.519 122 A N 1.612 124.435 122.820 0.006 0.000 2.406 122 A HA 0.612 4.869 4.320 -0.105 0.000 0.243 122 A C 0.505 178.121 177.584 0.054 0.000 1.082 122 A CA -0.316 51.663 52.037 -0.098 0.000 0.786 122 A CB 0.156 18.871 19.000 -0.475 0.000 1.029 122 A HN 0.382 nan 8.150 nan 0.000 0.495 123 S N -0.102 115.614 115.700 0.026 0.000 2.610 123 S HA 0.474 4.880 4.470 -0.105 0.000 0.273 123 S C 0.755 175.509 174.600 0.257 0.000 1.274 123 S CA 0.029 58.300 58.200 0.118 0.000 1.023 123 S CB 0.769 64.007 63.200 0.064 0.000 0.962 123 S HN 1.022 nan 8.310 nan 0.000 0.523 124 T N 0.401 115.112 114.554 0.262 0.000 2.903 124 T HA 0.361 4.648 4.350 -0.105 0.000 0.314 124 T C -0.380 174.476 174.700 0.261 0.000 1.078 124 T CA -0.449 61.843 62.100 0.319 0.000 1.114 124 T CB 0.181 69.182 68.868 0.223 0.000 0.987 124 T HN 0.608 nan 8.240 nan 0.000 0.548 125 K N 0.999 121.584 120.400 0.308 0.000 2.565 125 K HA 0.543 4.800 4.320 -0.105 0.000 0.251 125 K C 0.037 176.726 176.600 0.148 0.000 0.956 125 K CA -0.696 55.709 56.287 0.196 0.000 0.809 125 K CB 1.449 34.042 32.500 0.155 0.000 1.267 125 K HN 0.929 nan 8.250 nan 0.000 0.438 126 G N 3.191 112.041 108.800 0.083 0.000 2.562 126 G HA2 0.465 4.362 3.960 -0.105 0.000 0.275 126 G HA3 0.465 4.362 3.960 -0.105 0.000 0.275 126 G C -2.473 172.386 174.900 -0.067 0.000 1.196 126 G CA -1.186 43.892 45.100 -0.037 0.000 0.908 126 G HN 0.491 nan 8.290 nan 0.000 0.524 127 P HA 0.327 nan 4.420 nan 0.000 0.284 127 P C -0.564 176.675 177.300 -0.101 0.000 1.258 127 P CA -0.485 62.579 63.100 -0.060 0.000 0.824 127 P CB 1.744 33.350 31.700 -0.156 0.000 1.038 128 S N 0.253 115.882 115.700 -0.118 0.000 2.585 128 S HA 0.458 4.865 4.470 -0.105 0.000 0.277 128 S C -0.102 174.211 174.600 -0.478 0.000 1.241 128 S CA -0.569 57.424 58.200 -0.344 0.000 1.041 128 S CB 0.759 63.728 63.200 -0.385 0.000 0.987 128 S HN 0.248 nan 8.310 nan 0.000 0.512 129 V N 3.543 123.074 119.914 -0.639 0.000 2.447 129 V HA 0.447 4.504 4.120 -0.105 0.000 0.292 129 V C -1.179 174.630 176.094 -0.476 0.000 1.021 129 V CA -0.535 61.510 62.300 -0.426 0.000 0.850 129 V CB 0.394 32.077 31.823 -0.232 0.000 1.005 129 V HN 0.793 nan 8.190 nan 0.000 0.426 130 F N 6.120 126.096 119.950 0.044 0.000 2.450 130 F HA 0.628 5.159 4.527 0.008 0.000 0.332 130 F C -1.941 173.900 175.800 0.068 0.000 1.093 130 F CA -2.661 55.368 58.000 0.050 0.000 1.003 130 F CB 1.973 41.003 39.000 0.050 0.000 1.151 130 F HN 0.281 nan 8.300 nan 0.000 0.474 131 P HA 0.165 nan 4.420 nan 0.000 0.275 131 P C -0.940 176.473 177.300 0.189 0.000 1.228 131 P CA -0.110 63.109 63.100 0.198 0.000 0.786 131 P CB 1.189 32.986 31.700 0.162 0.000 0.927 132 L N 1.837 123.168 121.223 0.181 0.000 2.356 132 L HA 0.467 4.744 4.340 -0.105 0.000 0.264 132 L C 0.654 177.589 176.870 0.109 0.000 1.029 132 L CA -0.843 54.078 54.840 0.135 0.000 0.897 132 L CB 0.985 43.128 42.059 0.141 0.000 1.256 132 L HN 0.360 nan 8.230 nan 0.000 0.444 133 A N 4.979 127.853 122.820 0.089 0.000 2.388 133 A HA 0.620 4.877 4.320 -0.105 0.000 0.257 133 A C -2.221 175.388 177.584 0.041 0.000 1.095 133 A CA -1.031 51.050 52.037 0.073 0.000 0.791 133 A CB -0.162 18.881 19.000 0.070 0.000 1.029 133 A HN 0.367 nan 8.150 nan 0.000 0.489 134 P HA 0.291 nan 4.420 nan 0.000 0.275 134 P C -0.331 176.976 177.300 0.012 0.000 1.227 134 P CA 0.040 63.140 63.100 -0.000 0.000 0.781 134 P CB 1.225 32.910 31.700 -0.026 0.000 0.906 135 S N 0.549 116.253 115.700 0.007 0.000 2.819 135 S HA 0.352 4.759 4.470 -0.105 0.000 0.299 135 S C 1.078 175.681 174.600 0.005 0.000 1.192 135 S CA -0.536 57.670 58.200 0.010 0.000 0.847 135 S CB 0.481 63.689 63.200 0.013 0.000 1.224 135 S HN 0.226 nan 8.310 nan 0.000 0.537 136 S N 0.492 116.196 115.700 0.006 0.000 2.423 136 S HA 0.012 4.419 4.470 -0.105 0.000 0.231 136 S C 1.149 175.750 174.600 0.002 0.000 1.014 136 S CA 1.122 59.325 58.200 0.004 0.000 0.965 136 S CB -0.434 62.769 63.200 0.005 0.000 0.785 136 S HN 0.601 nan 8.310 nan 0.000 0.495 137 K N 1.627 122.029 120.400 0.003 0.000 2.487 137 K HA 0.148 4.405 4.320 -0.105 0.000 0.192 137 K C 1.399 178.000 176.600 0.002 0.000 1.027 137 K CA 0.387 56.675 56.287 0.002 0.000 1.054 137 K CB 0.200 32.702 32.500 0.003 0.000 0.824 137 K HN 0.390 nan 8.250 nan 0.000 0.510 138 S N -2.041 113.659 115.700 -0.001 0.000 2.900 138 S HA 0.136 4.543 4.470 -0.105 0.000 0.253 138 S C -0.002 174.589 174.600 -0.014 0.000 1.029 138 S CA -0.642 57.554 58.200 -0.006 0.000 1.096 138 S CB 0.432 63.628 63.200 -0.006 0.000 1.067 138 S HN -0.086 nan 8.310 nan 0.000 0.610 139 T N 3.313 117.862 114.554 -0.010 0.000 3.154 139 T HA 0.370 4.657 4.350 -0.105 0.000 0.381 139 T C -0.104 174.592 174.700 -0.007 0.000 1.368 139 T CA -0.375 61.718 62.100 -0.011 0.000 1.155 139 T CB 0.708 69.571 68.868 -0.007 0.000 1.120 139 T HN 0.449 nan 8.240 nan 0.000 0.570 140 S N 1.853 117.549 115.700 -0.008 0.000 3.363 140 S HA 0.516 4.923 4.470 -0.105 0.000 0.267 140 S C 0.970 175.567 174.600 -0.005 0.000 1.288 140 S CA -0.442 57.756 58.200 -0.005 0.000 0.948 140 S CB -0.413 62.785 63.200 -0.003 0.000 1.397 140 S HN 1.053 nan 8.310 nan 0.000 0.493 141 G N 1.321 110.119 108.800 -0.004 0.000 2.905 141 G HA2 0.246 4.143 3.960 -0.105 0.000 0.209 141 G HA3 0.246 4.143 3.960 -0.105 0.000 0.209 141 G C 1.056 175.954 174.900 -0.005 0.000 0.658 141 G CA -0.127 44.971 45.100 -0.003 0.000 0.826 141 G HN 2.123 nan 8.290 nan 0.000 0.359 142 G N 0.872 109.670 108.800 -0.004 0.000 2.302 142 G HA2 -0.026 3.871 3.960 -0.105 0.000 0.263 142 G HA3 -0.026 3.871 3.960 -0.105 0.000 0.263 142 G C 0.960 175.854 174.900 -0.010 0.000 0.995 142 G CA 1.899 46.997 45.100 -0.004 0.000 0.622 142 G HN 2.479 nan 8.290 nan 0.000 0.538 143 T N -0.189 114.356 114.554 -0.015 0.000 2.848 143 T HA 0.777 5.064 4.350 -0.105 0.000 0.285 143 T C -0.266 174.412 174.700 -0.037 0.000 0.995 143 T CA 0.801 62.884 62.100 -0.028 0.000 0.970 143 T CB 1.296 70.147 68.868 -0.029 0.000 0.976 143 T HN 1.590 nan 8.240 nan 0.000 0.441 144 A N 3.113 125.898 122.820 -0.059 0.000 2.350 144 A HA 0.934 5.191 4.320 -0.105 0.000 0.324 144 A C -0.221 177.293 177.584 -0.117 0.000 1.118 144 A CA -0.703 51.291 52.037 -0.072 0.000 0.783 144 A CB 1.348 20.309 19.000 -0.066 0.000 1.236 144 A HN 1.228 nan 8.150 nan 0.000 0.457 145 A N 1.440 124.203 122.820 -0.095 0.000 2.330 145 A HA 0.785 5.042 4.320 -0.105 0.000 0.327 145 A C -0.555 176.961 177.584 -0.113 0.000 1.155 145 A CA -0.420 51.550 52.037 -0.112 0.000 0.803 145 A CB 0.366 19.337 19.000 -0.049 0.000 1.208 145 A HN 1.893 nan 8.150 nan 0.000 0.477 146 L N -0.099 121.017 121.223 -0.177 0.000 2.403 146 L HA 1.093 5.370 4.340 -0.105 0.000 0.253 146 L C 0.047 176.851 176.870 -0.111 0.000 1.045 146 L CA -0.180 54.586 54.840 -0.123 0.000 0.845 146 L CB 1.504 43.462 42.059 -0.169 0.000 1.447 146 L HN 1.138 nan 8.230 nan 0.000 0.411 147 G N -1.391 107.462 108.800 0.088 0.000 2.561 147 G HA2 0.591 4.488 3.960 -0.105 0.000 0.310 147 G HA3 0.591 4.488 3.960 -0.105 0.000 0.310 147 G C -2.001 173.195 174.900 0.493 0.000 1.292 147 G CA -0.445 44.841 45.100 0.310 0.000 0.811 147 G HN 0.799 nan 8.290 nan 0.000 0.482 148 c N -0.405 118.483 118.600 0.481 0.000 2.547 148 c HA 0.701 5.208 4.570 -0.105 0.000 0.313 148 c C -0.382 173.849 174.090 0.236 0.000 1.191 148 c CA -0.572 55.919 56.329 0.269 0.000 1.474 148 c CB 0.589 43.150 42.510 0.084 0.000 2.081 148 c HN 0.829 nan 8.230 nan 0.000 0.476 149 L N 4.363 125.720 121.223 0.223 0.000 2.275 149 L HA 0.783 5.060 4.340 -0.105 0.000 0.288 149 L C -0.735 176.255 176.870 0.199 0.000 1.046 149 L CA 0.262 55.242 54.840 0.233 0.000 0.805 149 L CB 1.019 43.233 42.059 0.260 0.000 1.193 149 L HN 0.498 nan 8.230 nan 0.000 0.426 150 V N 5.610 125.636 119.914 0.187 0.000 2.334 150 V HA 0.513 4.570 4.120 -0.105 0.000 0.281 150 V C -0.127 176.125 176.094 0.262 0.000 1.016 150 V CA -0.584 61.800 62.300 0.139 0.000 0.832 150 V CB 1.049 32.921 31.823 0.081 0.000 0.999 150 V HN 0.809 nan 8.190 nan 0.000 0.439 151 K N 2.980 123.515 120.400 0.226 0.000 2.422 151 K HA 0.546 4.803 4.320 -0.105 0.000 0.251 151 K C -1.067 175.666 176.600 0.222 0.000 0.933 151 K CA -0.509 55.931 56.287 0.255 0.000 0.798 151 K CB 1.381 34.071 32.500 0.315 0.000 1.238 151 K HN 0.601 nan 8.250 nan 0.000 0.428 152 D N 1.796 122.284 120.400 0.146 0.000 2.798 152 D HA -0.183 4.394 4.640 -0.105 0.000 0.237 152 D C -1.279 175.091 176.300 0.116 0.000 1.092 152 D CA 1.211 55.261 54.000 0.083 0.000 0.727 152 D CB -1.742 39.118 40.800 0.100 0.000 1.087 152 D HN 0.505 nan 8.370 nan 0.000 0.437 153 Y N -1.554 118.790 120.300 0.074 0.000 2.598 153 Y HA 0.827 5.308 4.550 -0.116 0.000 0.340 153 Y C -0.871 175.195 175.900 0.277 0.000 1.038 153 Y CA -1.718 56.390 58.100 0.013 0.000 1.100 153 Y CB 1.647 39.939 38.460 -0.281 0.000 1.281 153 Y HN -0.051 nan 8.280 nan 0.000 0.488 154 F N 2.605 122.728 119.950 0.288 0.000 2.669 154 F HA 0.583 5.042 4.527 -0.114 0.000 0.315 154 F C -3.088 172.966 175.800 0.422 0.000 1.109 154 F CA -1.894 56.322 58.000 0.360 0.000 1.028 154 F CB 2.063 41.171 39.000 0.180 0.000 1.287 154 F HN 0.446 nan 8.300 nan 0.000 0.452 155 P HA 0.257 nan 4.420 nan 0.000 0.306 155 P C -0.858 176.406 177.300 -0.060 0.000 1.309 155 P CA -0.181 62.440 63.100 -0.800 0.000 0.759 155 P CB 0.983 32.151 31.700 -0.886 0.000 1.314 156 E N 0.056 120.076 120.200 -0.301 0.000 2.391 156 E HA 0.202 4.489 4.350 -0.105 0.000 0.255 156 E C -1.811 174.715 176.600 -0.124 0.000 1.187 156 E CA -1.052 55.232 56.400 -0.193 0.000 0.941 156 E CB -0.365 29.064 29.700 -0.452 0.000 1.010 156 E HN 0.424 nan 8.360 nan 0.000 0.458 157 P HA 0.278 nan 4.420 nan 0.000 0.284 157 P C -0.850 176.431 177.300 -0.033 0.000 1.287 157 P CA -0.519 62.550 63.100 -0.052 0.000 0.824 157 P CB 1.248 32.908 31.700 -0.067 0.000 1.180 158 V N 0.021 119.883 119.914 -0.087 0.000 2.680 158 V HA 0.522 4.579 4.120 -0.105 0.000 0.309 158 V C -0.239 175.788 176.094 -0.113 0.000 1.052 158 V CA -0.386 61.806 62.300 -0.180 0.000 0.908 158 V CB 2.058 33.546 31.823 -0.558 0.000 1.001 158 V HN 0.874 nan 8.190 nan 0.000 0.431 159 T N 3.260 117.752 114.554 -0.103 0.000 2.797 159 T HA 0.793 5.080 4.350 -0.105 0.000 0.279 159 T C -0.990 173.655 174.700 -0.092 0.000 0.991 159 T CA -0.564 61.492 62.100 -0.073 0.000 0.979 159 T CB 1.417 70.250 68.868 -0.058 0.000 0.943 159 T HN 0.448 nan 8.240 nan 0.000 0.444 160 V N 3.743 123.613 119.914 -0.073 0.000 2.540 160 V HA 0.825 4.882 4.120 -0.105 0.000 0.302 160 V C 0.087 176.119 176.094 -0.102 0.000 1.035 160 V CA -0.715 61.513 62.300 -0.120 0.000 0.873 160 V CB 1.718 33.487 31.823 -0.090 0.000 0.992 160 V HN 1.278 nan 8.190 nan 0.000 0.428 161 S N 2.491 118.069 115.700 -0.203 0.000 2.661 161 S HA 0.810 5.217 4.470 -0.105 0.000 0.285 161 S C -1.865 172.549 174.600 -0.309 0.000 1.138 161 S CA -0.850 57.285 58.200 -0.109 0.000 0.855 161 S CB 1.827 65.006 63.200 -0.034 0.000 1.136 161 S HN 0.510 nan 8.310 nan 0.000 0.484 162 W N 1.046 122.355 121.300 0.015 0.000 2.587 162 W HA 0.532 5.140 4.660 -0.088 0.000 0.324 162 W C -0.202 176.342 176.519 0.042 0.000 1.040 162 W CA -0.266 57.103 57.345 0.041 0.000 1.222 162 W CB 0.847 30.339 29.460 0.054 0.000 1.381 162 W HN 0.830 nan 8.180 nan 0.000 0.483 163 N N 2.050 120.886 118.700 0.227 0.000 2.707 163 N HA -0.254 4.423 4.740 -0.105 0.000 0.253 163 N C 0.238 175.788 175.510 0.068 0.000 0.998 163 N CA 1.685 54.810 53.050 0.125 0.000 0.751 163 N CB -1.709 36.859 38.487 0.135 0.000 0.920 163 N HN 0.557 nan 8.380 nan 0.000 0.539 164 S N -3.225 112.492 115.700 0.028 0.000 3.476 164 S HA -0.151 4.256 4.470 -0.105 0.000 0.309 164 S C 1.319 175.934 174.600 0.025 0.000 1.222 164 S CA 1.833 60.037 58.200 0.008 0.000 0.922 164 S CB -1.555 61.646 63.200 0.002 0.000 1.023 164 S HN 1.739 nan 8.310 nan 0.000 0.591 165 G N -0.613 108.220 108.800 0.054 0.000 2.179 165 G HA2 -0.009 3.888 3.960 -0.105 0.000 0.220 165 G HA3 -0.009 3.888 3.960 -0.105 0.000 0.220 165 G C 0.678 175.617 174.900 0.064 0.000 0.990 165 G CA 0.768 45.903 45.100 0.058 0.000 0.646 165 G HN 1.658 nan 8.290 nan 0.000 0.517 166 A N -0.857 122.006 122.820 0.071 0.000 2.123 166 A HA 0.637 4.894 4.320 -0.105 0.000 0.214 166 A C 1.033 178.663 177.584 0.078 0.000 1.152 166 A CA 1.505 53.578 52.037 0.061 0.000 0.728 166 A CB 0.127 19.155 19.000 0.047 0.000 0.814 166 A HN 1.308 nan 8.150 nan 0.000 0.464 167 L N 0.816 122.113 121.223 0.124 0.000 2.295 167 L HA 0.492 4.769 4.340 -0.105 0.000 0.281 167 L C 0.797 177.728 176.870 0.102 0.000 1.018 167 L CA 0.746 55.660 54.840 0.123 0.000 0.841 167 L CB 1.360 43.533 42.059 0.191 0.000 1.218 167 L HN 0.231 nan 8.230 nan 0.000 0.424 168 T N -1.400 113.178 114.554 0.039 0.000 2.964 168 T HA 0.238 4.525 4.350 -0.105 0.000 0.250 168 T C 0.625 175.295 174.700 -0.050 0.000 0.982 168 T CA 0.231 62.340 62.100 0.013 0.000 0.959 168 T CB -0.084 68.795 68.868 0.018 0.000 1.141 168 T HN 0.467 nan 8.240 nan 0.000 0.494 169 S N 1.187 116.851 115.700 -0.060 0.000 2.548 169 S HA 0.525 4.932 4.470 -0.105 0.000 0.277 169 S C 1.510 176.012 174.600 -0.163 0.000 1.315 169 S CA 0.023 58.165 58.200 -0.097 0.000 1.050 169 S CB 0.637 63.799 63.200 -0.063 0.000 0.918 169 S HN 1.065 nan 8.310 nan 0.000 0.497 170 G N 1.126 109.794 108.800 -0.221 0.000 2.184 170 G HA2 -0.252 3.645 3.960 -0.105 0.000 0.264 170 G HA3 -0.252 3.645 3.960 -0.105 0.000 0.264 170 G C 0.053 174.683 174.900 -0.450 0.000 0.975 170 G CA 0.033 44.952 45.100 -0.301 0.000 0.642 170 G HN 0.765 nan 8.290 nan 0.000 0.536 171 V N 3.107 122.771 119.914 -0.418 0.000 2.408 171 V HA 0.411 4.468 4.120 -0.105 0.000 0.267 171 V C 0.163 175.982 176.094 -0.459 0.000 1.047 171 V CA -0.662 61.415 62.300 -0.372 0.000 0.937 171 V CB 0.901 32.628 31.823 -0.159 0.000 0.999 171 V HN 0.331 nan 8.190 nan 0.000 0.472 172 H N 2.700 121.661 119.070 -0.181 0.000 2.511 172 H HA 0.419 4.912 4.556 -0.106 0.000 0.328 172 H C -0.131 174.997 175.328 -0.334 0.000 1.044 172 H CA -0.430 55.417 56.048 -0.335 0.000 1.212 172 H CB 1.771 31.206 29.762 -0.544 0.000 1.428 172 H HN 0.509 nan 8.280 nan 0.000 0.483 173 T N 5.260 119.730 114.554 -0.140 0.000 2.756 173 T HA 0.287 4.574 4.350 -0.105 0.000 0.290 173 T C 0.321 174.948 174.700 -0.122 0.000 0.985 173 T CA -0.522 61.555 62.100 -0.038 0.000 0.955 173 T CB 0.065 68.972 68.868 0.065 0.000 0.930 173 T HN 0.202 nan 8.240 nan 0.000 0.451 174 F N 3.622 123.652 119.950 0.134 0.000 2.389 174 F HA 0.374 4.835 4.527 -0.109 0.000 0.337 174 F C -1.612 174.249 175.800 0.102 0.000 1.112 174 F CA -2.371 55.690 58.000 0.102 0.000 1.192 174 F CB 0.128 39.182 39.000 0.092 0.000 1.185 174 F HN 0.333 nan 8.300 nan 0.000 0.552 175 P HA 0.078 nan 4.420 nan 0.000 0.266 175 P C -0.864 176.565 177.300 0.215 0.000 1.195 175 P CA -0.204 63.014 63.100 0.197 0.000 0.768 175 P CB 0.375 32.171 31.700 0.160 0.000 0.838 176 A N 3.033 125.972 122.820 0.198 0.000 2.407 176 A HA 0.381 4.638 4.320 -0.105 0.000 0.248 176 A C -0.094 177.633 177.584 0.239 0.000 1.082 176 A CA -0.173 52.006 52.037 0.236 0.000 0.785 176 A CB 0.066 19.206 19.000 0.233 0.000 1.020 176 A HN 0.380 nan 8.150 nan 0.000 0.489 177 V N 2.459 122.496 119.914 0.206 0.000 2.581 177 V HA 0.336 4.393 4.120 -0.105 0.000 0.303 177 V C -0.165 175.986 176.094 0.096 0.000 1.041 177 V CA -0.645 61.744 62.300 0.148 0.000 0.907 177 V CB 1.465 33.330 31.823 0.071 0.000 0.994 177 V HN 0.798 nan 8.190 nan 0.000 0.442 178 L N 4.753 125.971 121.223 -0.009 0.000 2.312 178 L HA 0.388 4.665 4.340 -0.105 0.000 0.287 178 L C 0.375 177.134 176.870 -0.186 0.000 1.091 178 L CA 0.535 55.196 54.840 -0.298 0.000 0.846 178 L CB 0.350 42.210 42.059 -0.331 0.000 1.219 178 L HN 0.739 nan 8.230 nan 0.000 0.439 179 Q N 1.829 121.521 119.800 -0.181 0.000 2.471 179 Q HA 0.120 4.397 4.340 -0.105 0.000 0.223 179 Q C 1.465 177.396 176.000 -0.115 0.000 1.045 179 Q CA 0.504 56.240 55.803 -0.112 0.000 0.956 179 Q CB 0.499 29.187 28.738 -0.084 0.000 1.249 179 Q HN 0.804 nan 8.270 nan 0.000 0.549 180 S N -0.550 115.102 115.700 -0.080 0.000 2.440 180 S HA -0.188 4.219 4.470 -0.105 0.000 0.238 180 S C 1.599 176.148 174.600 -0.086 0.000 1.010 180 S CA 1.425 59.581 58.200 -0.074 0.000 0.972 180 S CB -0.408 62.761 63.200 -0.052 0.000 0.774 180 S HN 0.645 nan 8.310 nan 0.000 0.501 181 S N 0.190 115.833 115.700 -0.094 0.000 2.562 181 S HA 0.427 4.834 4.470 -0.105 0.000 0.221 181 S C 1.506 176.016 174.600 -0.150 0.000 0.975 181 S CA 0.330 58.470 58.200 -0.101 0.000 0.918 181 S CB -0.689 62.463 63.200 -0.079 0.000 0.772 181 S HN 1.607 nan 8.310 nan 0.000 0.531 182 G N 0.798 109.487 108.800 -0.185 0.000 2.182 182 G HA2 -0.188 3.709 3.960 -0.105 0.000 0.248 182 G HA3 -0.188 3.709 3.960 -0.105 0.000 0.248 182 G C -0.315 174.400 174.900 -0.309 0.000 1.042 182 G CA 0.310 45.252 45.100 -0.264 0.000 0.775 182 G HN 0.557 nan 8.290 nan 0.000 0.501 183 L N -1.334 119.736 121.223 -0.254 0.000 2.371 183 L HA 0.690 4.967 4.340 -0.105 0.000 0.262 183 L C 0.037 176.712 176.870 -0.325 0.000 1.006 183 L CA -1.645 53.080 54.840 -0.191 0.000 0.818 183 L CB 1.444 43.452 42.059 -0.086 0.000 1.354 183 L HN 0.060 nan 8.230 nan 0.000 0.415 184 Y N 0.111 120.203 120.300 -0.346 0.000 2.354 184 Y HA 0.542 5.025 4.550 -0.112 0.000 0.322 184 Y C 0.551 176.174 175.900 -0.462 0.000 1.253 184 Y CA -0.043 57.767 58.100 -0.483 0.000 1.272 184 Y CB 1.833 39.840 38.460 -0.756 0.000 1.255 184 Y HN 0.478 nan 8.280 nan 0.000 0.500 185 S N 2.225 117.927 115.700 0.004 0.000 2.546 185 S HA 0.847 5.254 4.470 -0.105 0.000 0.274 185 S C -1.742 172.987 174.600 0.215 0.000 1.121 185 S CA -0.603 57.672 58.200 0.125 0.000 0.887 185 S CB 0.706 63.960 63.200 0.090 0.000 1.094 185 S HN 0.593 nan 8.310 nan 0.000 0.474 186 L N 0.651 122.038 121.223 0.273 0.000 2.720 186 L HA 0.878 5.155 4.340 -0.105 0.000 0.261 186 L C -0.964 176.063 176.870 0.261 0.000 1.046 186 L CA -0.544 54.457 54.840 0.269 0.000 0.886 186 L CB 1.380 43.626 42.059 0.312 0.000 1.493 186 L HN 0.421 nan 8.230 nan 0.000 0.407 187 S N 0.146 116.032 115.700 0.309 0.000 2.503 187 S HA 0.783 5.190 4.470 -0.105 0.000 0.301 187 S C -0.827 174.035 174.600 0.437 0.000 1.087 187 S CA -0.564 57.843 58.200 0.344 0.000 1.042 187 S CB 1.609 64.994 63.200 0.309 0.000 1.043 187 S HN 0.828 nan 8.310 nan 0.000 0.489 188 S N 2.195 118.118 115.700 0.371 0.000 2.454 188 S HA 0.771 5.178 4.470 -0.105 0.000 0.306 188 S C -0.862 174.007 174.600 0.448 0.000 1.100 188 S CA -0.459 57.978 58.200 0.395 0.000 1.087 188 S CB 0.384 63.825 63.200 0.402 0.000 1.019 188 S HN 0.477 nan 8.310 nan 0.000 0.480 189 V N 4.271 124.346 119.914 0.268 0.000 2.962 189 V HA 0.812 4.869 4.120 -0.105 0.000 0.313 189 V C -0.602 175.369 176.094 -0.205 0.000 1.099 189 V CA -0.748 61.607 62.300 0.091 0.000 0.971 189 V CB 1.916 33.865 31.823 0.211 0.000 1.028 189 V HN 0.676 nan 8.190 nan 0.000 0.430 190 V N 2.328 121.990 119.914 -0.420 0.000 2.932 190 V HA 0.777 4.834 4.120 -0.105 0.000 0.307 190 V C -0.345 175.514 176.094 -0.392 0.000 1.147 190 V CA -0.009 61.972 62.300 -0.531 0.000 0.951 190 V CB 2.817 34.082 31.823 -0.929 0.000 1.031 190 V HN 1.133 nan 8.190 nan 0.000 0.426 191 T N 3.523 117.901 114.554 -0.295 0.000 2.824 191 T HA 0.839 5.126 4.350 -0.105 0.000 0.280 191 T C -0.470 174.093 174.700 -0.229 0.000 0.995 191 T CA -0.270 61.699 62.100 -0.218 0.000 1.009 191 T CB 1.350 70.145 68.868 -0.121 0.000 0.955 191 T HN 1.524 nan 8.240 nan 0.000 0.452 192 V N -0.881 118.902 119.914 -0.219 0.000 3.159 192 V HA 0.830 4.887 4.120 -0.105 0.000 0.308 192 V C -2.973 173.072 176.094 -0.082 0.000 1.190 192 V CA -3.096 59.106 62.300 -0.163 0.000 1.037 192 V CB 1.709 33.368 31.823 -0.273 0.000 1.060 192 V HN 0.773 nan 8.190 nan 0.000 0.437 193 P HA 0.208 nan 4.420 nan 0.000 0.268 193 P C 0.654 177.960 177.300 0.010 0.000 1.205 193 P CA 0.274 63.373 63.100 -0.001 0.000 0.771 193 P CB 1.262 32.974 31.700 0.020 0.000 0.858 194 S N 1.977 117.679 115.700 0.004 0.000 2.368 194 S HA -0.146 4.261 4.470 -0.105 0.000 0.225 194 S C 1.990 176.609 174.600 0.031 0.000 1.030 194 S CA 1.924 60.131 58.200 0.012 0.000 0.999 194 S CB -0.833 62.370 63.200 0.005 0.000 0.844 194 S HN 0.757 nan 8.310 nan 0.000 0.459 195 S N 1.864 117.582 115.700 0.029 0.000 2.440 195 S HA -0.114 4.293 4.470 -0.105 0.000 0.238 195 S C 1.696 176.323 174.600 0.045 0.000 1.010 195 S CA 1.408 59.626 58.200 0.031 0.000 0.972 195 S CB -0.536 62.678 63.200 0.023 0.000 0.774 195 S HN 0.589 nan 8.310 nan 0.000 0.501 196 S N 0.698 116.440 115.700 0.070 0.000 2.548 196 S HA 0.318 4.725 4.470 -0.105 0.000 0.215 196 S C 1.558 176.244 174.600 0.143 0.000 0.976 196 S CA -0.199 58.059 58.200 0.096 0.000 0.908 196 S CB -0.576 62.703 63.200 0.132 0.000 0.781 196 S HN 0.494 nan 8.310 nan 0.000 0.519 197 L N 1.124 122.434 121.223 0.144 0.000 2.275 197 L HA 0.073 4.350 4.340 -0.105 0.000 0.215 197 L C 2.484 179.421 176.870 0.113 0.000 1.119 197 L CA 1.165 56.106 54.840 0.167 0.000 0.790 197 L CB -0.608 41.512 42.059 0.102 0.000 0.919 197 L HN 0.584 nan 8.230 nan 0.000 0.443 198 G N -1.813 107.030 108.800 0.071 0.000 2.838 198 G HA2 -0.027 3.870 3.960 -0.105 0.000 0.210 198 G HA3 -0.027 3.870 3.960 -0.105 0.000 0.210 198 G C 1.322 176.239 174.900 0.029 0.000 1.153 198 G CA 0.564 45.692 45.100 0.046 0.000 0.778 198 G HN 0.241 nan 8.290 nan 0.000 0.539 199 T N -0.360 114.208 114.554 0.024 0.000 3.234 199 T HA 0.125 4.412 4.350 -0.105 0.000 0.235 199 T C 0.869 175.538 174.700 -0.051 0.000 0.971 199 T CA 0.107 62.203 62.100 -0.006 0.000 1.292 199 T CB -0.012 68.854 68.868 -0.004 0.000 0.994 199 T HN 0.207 nan 8.240 nan 0.000 0.412 200 Q N 3.477 123.217 119.800 -0.100 0.000 2.286 200 Q HA 0.311 4.588 4.340 -0.105 0.000 0.257 200 Q C -0.309 175.440 176.000 -0.420 0.000 0.941 200 Q CA -0.278 55.352 55.803 -0.288 0.000 0.912 200 Q CB 0.625 29.110 28.738 -0.422 0.000 1.192 200 Q HN 0.478 nan 8.270 nan 0.000 0.410 201 T N 1.879 116.236 114.554 -0.330 0.000 2.851 201 T HA 0.351 4.638 4.350 -0.105 0.000 0.298 201 T C -0.647 173.830 174.700 -0.373 0.000 0.977 201 T CA -0.258 61.708 62.100 -0.224 0.000 1.126 201 T CB 0.203 69.018 68.868 -0.088 0.000 0.916 201 T HN 0.471 nan 8.240 nan 0.000 0.529 202 Y N 2.398 122.767 120.300 0.114 0.000 2.328 202 Y HA 0.606 5.091 4.550 -0.109 0.000 0.337 202 Y C 0.143 176.190 175.900 0.244 0.000 0.966 202 Y CA -1.185 57.037 58.100 0.203 0.000 1.136 202 Y CB 1.311 39.889 38.460 0.196 0.000 1.170 202 Y HN 0.581 nan 8.280 nan 0.000 0.470 203 I N 3.811 124.599 120.570 0.364 0.000 2.509 203 I HA 0.398 4.505 4.170 -0.105 0.000 0.293 203 I C -0.620 175.440 176.117 -0.094 0.000 1.020 203 I CA -0.913 60.470 61.300 0.139 0.000 1.088 203 I CB 1.485 39.509 38.000 0.039 0.000 1.267 203 I HN 0.654 nan 8.210 nan 0.000 0.430 204 c N 4.046 122.360 118.600 -0.478 0.000 2.319 204 c HA 0.573 5.080 4.570 -0.105 0.000 0.335 204 c C -0.446 173.339 174.090 -0.509 0.000 1.274 204 c CA -0.758 54.967 56.329 -1.007 0.000 1.806 204 c CB 0.054 41.718 42.510 -1.410 0.000 2.329 204 c HN 0.706 nan 8.230 nan 0.000 0.524 205 N N 3.053 121.479 118.700 -0.457 0.000 2.444 205 N HA 0.458 5.135 4.740 -0.105 0.000 0.262 205 N C -1.220 174.144 175.510 -0.243 0.000 0.974 205 N CA -0.282 52.611 53.050 -0.261 0.000 0.933 205 N CB 2.044 40.427 38.487 -0.173 0.000 1.137 205 N HN 0.637 nan 8.380 nan 0.000 0.498 206 V N 2.738 122.534 119.914 -0.197 0.000 2.350 206 V HA 0.264 4.321 4.120 -0.105 0.000 0.285 206 V C -0.074 175.943 176.094 -0.128 0.000 1.014 206 V CA -0.819 61.375 62.300 -0.176 0.000 0.831 206 V CB 1.385 33.095 31.823 -0.188 0.000 1.000 206 V HN 0.599 nan 8.190 nan 0.000 0.433 207 N N 3.161 121.795 118.700 -0.110 0.000 2.417 207 N HA 0.308 4.985 4.740 -0.105 0.000 0.274 207 N C -1.028 174.453 175.510 -0.048 0.000 0.987 207 N CA -0.323 52.683 53.050 -0.074 0.000 0.912 207 N CB 1.173 39.615 38.487 -0.074 0.000 1.177 207 N HN 0.809 nan 8.380 nan 0.000 0.490 208 H N 3.445 122.428 119.070 -0.146 0.000 2.645 208 H HA 0.174 4.674 4.556 -0.094 0.000 0.257 208 H C 0.367 175.639 175.328 -0.094 0.000 1.269 208 H CA -0.247 55.708 56.048 -0.155 0.000 1.409 208 H CB 0.757 30.411 29.762 -0.181 0.000 1.434 208 H HN 0.519 nan 8.280 nan 0.000 0.505 209 K N 2.719 122.938 120.400 -0.302 0.000 2.032 209 K HA -0.105 4.152 4.320 -0.105 0.000 0.209 209 K C -0.990 175.436 176.600 -0.290 0.000 1.048 209 K CA 1.703 57.849 56.287 -0.236 0.000 0.927 209 K CB -0.477 31.920 32.500 -0.171 0.000 0.712 209 K HN 0.442 nan 8.250 nan 0.000 0.441 210 P HA -0.162 nan 4.420 nan 0.000 0.216 210 P C 0.979 178.189 177.300 -0.151 0.000 1.150 210 P CA 1.539 64.457 63.100 -0.302 0.000 0.837 210 P CB 0.103 31.596 31.700 -0.345 0.000 0.786 211 S N -2.737 112.893 115.700 -0.117 0.000 2.557 211 S HA 0.125 4.532 4.470 -0.105 0.000 0.223 211 S C 0.438 175.077 174.600 0.065 0.000 0.969 211 S CA -0.352 57.911 58.200 0.105 0.000 0.927 211 S CB -1.360 62.043 63.200 0.338 0.000 0.806 211 S HN 0.063 nan 8.310 nan 0.000 0.489 212 N N 1.142 119.839 118.700 -0.005 0.000 2.705 212 N HA -0.124 4.553 4.740 -0.105 0.000 0.255 212 N C -1.177 174.343 175.510 0.017 0.000 1.008 212 N CA 0.964 54.008 53.050 -0.009 0.000 0.742 212 N CB -1.279 37.202 38.487 -0.010 0.000 0.906 212 N HN 0.468 nan 8.380 nan 0.000 0.541 213 T N 0.493 115.072 114.554 0.042 0.000 2.841 213 T HA 0.443 4.730 4.350 -0.105 0.000 0.283 213 T C -0.215 174.488 174.700 0.004 0.000 1.000 213 T CA -0.670 61.449 62.100 0.030 0.000 0.977 213 T CB 2.554 71.453 68.868 0.051 0.000 0.979 213 T HN 0.151 nan 8.240 nan 0.000 0.446 214 K N 2.450 122.837 120.400 -0.023 0.000 2.397 214 K HA 0.691 4.948 4.320 -0.105 0.000 0.253 214 K C -1.664 174.901 176.600 -0.059 0.000 0.932 214 K CA -0.670 55.590 56.287 -0.046 0.000 0.795 214 K CB 1.428 33.901 32.500 -0.045 0.000 1.159 214 K HN 0.397 nan 8.250 nan 0.000 0.424 215 V N 3.411 123.274 119.914 -0.084 0.000 2.588 215 V HA 0.314 4.371 4.120 -0.105 0.000 0.304 215 V C -0.926 175.101 176.094 -0.111 0.000 1.042 215 V CA -0.970 61.273 62.300 -0.095 0.000 0.877 215 V CB 1.864 33.617 31.823 -0.116 0.000 0.996 215 V HN 0.795 nan 8.190 nan 0.000 0.425 216 D N 3.401 123.745 120.400 -0.093 0.000 2.217 216 D HA 0.552 5.129 4.640 -0.105 0.000 0.243 216 D C -0.442 175.806 176.300 -0.087 0.000 1.054 216 D CA -0.471 53.470 54.000 -0.099 0.000 0.838 216 D CB 2.528 43.285 40.800 -0.072 0.000 1.162 216 D HN 0.426 nan 8.370 nan 0.000 0.472 217 K N 1.375 121.714 120.400 -0.101 0.000 2.471 217 K HA 0.235 4.492 4.320 -0.105 0.000 0.252 217 K C -0.626 175.965 176.600 -0.014 0.000 0.938 217 K CA -0.727 55.525 56.287 -0.057 0.000 0.796 217 K CB 1.705 34.163 32.500 -0.069 0.000 1.161 217 K HN 0.068 nan 8.250 nan 0.000 0.425 218 K N 2.801 123.220 120.400 0.032 0.000 2.270 218 K HA 0.321 4.577 4.320 -0.105 0.000 0.276 218 K C -0.983 175.697 176.600 0.133 0.000 1.023 218 K CA -0.496 55.843 56.287 0.087 0.000 0.955 218 K CB 0.912 33.454 32.500 0.070 0.000 0.975 218 K HN 0.379 nan 8.250 nan 0.000 0.471 219 V N 3.400 123.442 119.914 0.213 0.000 2.540 219 V HA 0.388 4.445 4.120 -0.105 0.000 0.302 219 V C -0.666 175.552 176.094 0.207 0.000 1.035 219 V CA -0.686 61.749 62.300 0.225 0.000 0.873 219 V CB 1.636 33.648 31.823 0.315 0.000 0.992 219 V HN 0.855 nan 8.190 nan 0.000 0.428 220 E N 4.045 124.335 120.200 0.150 0.000 2.343 220 E HA 0.473 4.760 4.350 -0.105 0.000 0.278 220 E C -2.879 173.778 176.600 0.094 0.000 0.910 220 E CA -2.033 54.442 56.400 0.125 0.000 0.757 220 E CB 3.066 32.826 29.700 0.101 0.000 1.218 220 E HN 0.439 nan 8.360 nan 0.000 0.435 221 P HA 0.190 nan 4.420 nan 0.000 0.263 221 P C -0.980 176.352 177.300 0.052 0.000 1.195 221 P CA 0.485 63.620 63.100 0.059 0.000 0.762 221 P CB 0.468 32.200 31.700 0.053 0.000 0.799 222 K N 0.000 120.428 120.400 0.046 0.000 2.780 222 K HA 0.000 4.257 4.320 -0.105 0.000 0.191 222 K CA 0.000 56.311 56.287 0.041 0.000 0.838 222 K CB 0.000 32.528 32.500 0.046 0.000 1.064 222 K HN 0.000 nan 8.250 nan 0.000 0.543