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 1rk1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.727 174.900 -0.288 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 2 P HA 0.322 nan 4.420 nan 0.000 0.272 2 P C -1.138 175.852 177.300 -0.517 0.000 1.230 2 P CA 0.245 63.196 63.100 -0.248 0.000 0.788 2 P CB 0.952 32.578 31.700 -0.122 0.000 0.949 3 H N -0.829 118.256 119.070 0.025 0.000 2.928 3 H HA 0.450 5.006 4.556 -0.001 0.000 0.371 3 H C -0.171 175.196 175.328 0.066 0.000 1.186 3 H CA -0.462 55.610 56.048 0.041 0.000 1.134 3 H CB 2.283 32.063 29.762 0.030 0.000 1.824 3 H HN 0.518 nan 8.280 nan 0.000 0.554 4 S N 1.300 117.131 115.700 0.219 0.000 2.599 4 S HA 0.580 5.050 4.470 -0.001 0.000 0.287 4 S C -1.319 173.407 174.600 0.208 0.000 1.105 4 S CA -0.892 57.429 58.200 0.202 0.000 0.899 4 S CB 2.386 65.719 63.200 0.221 0.000 1.100 4 S HN 0.342 nan 8.310 nan 0.000 0.482 5 L N 1.532 122.881 121.223 0.209 0.000 2.372 5 L HA 0.699 5.039 4.340 -0.001 0.000 0.274 5 L C -0.875 176.132 176.870 0.228 0.000 0.988 5 L CA -0.334 54.632 54.840 0.210 0.000 0.833 5 L CB 1.255 43.473 42.059 0.265 0.000 1.236 5 L HN 0.901 nan 8.230 nan 0.000 0.410 6 R N 4.344 124.955 120.500 0.186 0.000 2.686 6 R HA 0.556 4.896 4.340 -0.001 0.000 0.283 6 R C -1.760 174.533 176.300 -0.011 0.000 0.978 6 R CA -0.682 55.513 56.100 0.158 0.000 0.897 6 R CB 2.176 32.561 30.300 0.142 0.000 1.192 6 R HN 0.475 nan 8.270 nan 0.000 0.457 7 Y N 1.721 122.119 120.300 0.163 0.000 2.331 7 Y HA 0.393 4.942 4.550 -0.001 0.000 0.334 7 Y C -0.662 175.225 175.900 -0.021 0.000 0.960 7 Y CA -0.671 57.538 58.100 0.183 0.000 1.130 7 Y CB 1.246 39.811 38.460 0.175 0.000 1.164 7 Y HN 0.416 nan 8.280 nan 0.000 0.458 8 F N 3.243 123.366 119.950 0.289 0.000 2.385 8 F HA 0.542 5.069 4.527 -0.001 0.000 0.360 8 F C -0.271 175.573 175.800 0.074 0.000 1.122 8 F CA -0.943 57.158 58.000 0.170 0.000 1.090 8 F CB 0.884 39.983 39.000 0.165 0.000 1.150 8 F HN 0.073 nan 8.300 nan 0.000 0.472 9 V N 2.770 122.754 119.914 0.116 0.000 2.513 9 V HA 0.631 4.750 4.120 -0.001 0.000 0.299 9 V C -0.251 175.777 176.094 -0.108 0.000 1.035 9 V CA -0.542 61.698 62.300 -0.099 0.000 0.889 9 V CB 2.078 33.796 31.823 -0.173 0.000 0.988 9 V HN 0.763 nan 8.190 nan 0.000 0.440 10 T N 3.354 117.758 114.554 -0.250 0.000 2.921 10 T HA 0.749 5.098 4.350 -0.001 0.000 0.297 10 T C -0.518 174.091 174.700 -0.152 0.000 1.013 10 T CA -0.420 61.612 62.100 -0.113 0.000 0.990 10 T CB 1.751 70.593 68.868 -0.044 0.000 1.023 10 T HN 0.949 nan 8.240 nan 0.000 0.447 11 A N 2.579 125.442 122.820 0.071 0.000 2.335 11 A HA 0.796 5.116 4.320 -0.001 0.000 0.304 11 A C -0.893 176.813 177.584 0.204 0.000 1.118 11 A CA -0.671 51.494 52.037 0.214 0.000 0.757 11 A CB 1.030 20.307 19.000 0.462 0.000 1.188 11 A HN 0.687 nan 8.150 nan 0.000 0.460 12 V N 2.832 122.841 119.914 0.158 0.000 2.443 12 V HA 0.478 4.598 4.120 -0.001 0.000 0.293 12 V C 0.510 176.677 176.094 0.120 0.000 1.021 12 V CA -0.434 61.942 62.300 0.125 0.000 0.848 12 V CB 1.519 33.382 31.823 0.068 0.000 0.998 12 V HN 1.087 nan 8.190 nan 0.000 0.424 13 S N 4.865 120.646 115.700 0.135 0.000 2.603 13 S HA 0.669 5.138 4.470 -0.001 0.000 0.268 13 S C 0.074 174.715 174.600 0.068 0.000 1.317 13 S CA -0.739 57.531 58.200 0.116 0.000 1.012 13 S CB 0.791 64.082 63.200 0.153 0.000 0.926 13 S HN 0.921 nan 8.310 nan 0.000 0.539 14 R N -0.525 120.010 120.500 0.057 0.000 2.928 14 R HA 0.347 4.686 4.340 -0.001 0.000 0.248 14 R C -3.457 172.862 176.300 0.032 0.000 1.796 14 R CA -1.506 54.612 56.100 0.031 0.000 1.477 14 R CB -0.263 30.052 30.300 0.025 0.000 1.484 14 R HN 0.343 nan 8.270 nan 0.000 0.623 15 P HA -0.030 nan 4.420 nan 0.000 0.261 15 P C 0.992 178.305 177.300 0.022 0.000 1.173 15 P CA 1.993 65.113 63.100 0.034 0.000 0.760 15 P CB 0.732 32.455 31.700 0.038 0.000 0.783 16 G N 2.397 111.210 108.800 0.022 0.000 2.205 16 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.261 16 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.261 16 G C 0.468 175.376 174.900 0.014 0.000 0.980 16 G CA 0.144 45.253 45.100 0.016 0.000 0.632 16 G HN 0.519 nan 8.290 nan 0.000 0.533 17 L N 0.320 121.553 121.223 0.016 0.000 3.014 17 L HA 0.554 4.893 4.340 -0.001 0.000 0.263 17 L C 1.365 178.245 176.870 0.018 0.000 1.207 17 L CA 0.276 55.124 54.840 0.014 0.000 1.017 17 L CB 0.175 42.240 42.059 0.011 0.000 1.360 17 L HN 1.110 nan 8.230 nan 0.000 0.560 18 G N 1.241 110.055 108.800 0.022 0.000 2.500 18 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.209 18 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.209 18 G C -0.586 174.335 174.900 0.036 0.000 1.283 18 G CA -0.502 44.613 45.100 0.026 0.000 0.960 18 G HN 0.183 nan 8.290 nan 0.000 0.528 19 E N 0.583 120.807 120.200 0.041 0.000 2.390 19 E HA 0.466 4.815 4.350 -0.001 0.000 0.261 19 E C -2.476 174.167 176.600 0.071 0.000 1.076 19 E CA -1.355 55.078 56.400 0.055 0.000 0.905 19 E CB -0.200 29.533 29.700 0.055 0.000 0.984 19 E HN 0.287 nan 8.360 nan 0.000 0.427 20 P HA 0.043 nan 4.420 nan 0.000 0.267 20 P C -0.260 177.119 177.300 0.132 0.000 1.200 20 P CA 0.146 63.317 63.100 0.118 0.000 0.772 20 P CB 0.377 32.171 31.700 0.156 0.000 0.855 21 R N 2.592 123.161 120.500 0.115 0.000 2.390 21 R HA 0.282 4.621 4.340 -0.001 0.000 0.291 21 R C -1.223 175.179 176.300 0.169 0.000 1.070 21 R CA -0.298 55.866 56.100 0.107 0.000 1.014 21 R CB 0.116 30.445 30.300 0.048 0.000 1.007 21 R HN 0.471 nan 8.270 nan 0.000 0.466 22 Y N 5.168 125.498 120.300 0.049 0.000 2.361 22 Y HA 0.424 4.973 4.550 -0.001 0.000 0.337 22 Y C -1.153 174.795 175.900 0.080 0.000 0.965 22 Y CA -0.772 57.361 58.100 0.055 0.000 1.091 22 Y CB 1.462 39.978 38.460 0.094 0.000 1.182 22 Y HN 0.525 nan 8.280 nan 0.000 0.450 23 M N 5.070 124.343 119.600 -0.545 0.000 2.457 23 M HA 0.433 4.912 4.480 -0.001 0.000 0.300 23 M C -1.462 174.566 176.300 -0.453 0.000 1.141 23 M CA -0.633 54.461 55.300 -0.343 0.000 0.901 23 M CB 2.804 35.293 32.600 -0.185 0.000 1.687 23 M HN 0.611 nan 8.290 nan 0.000 0.449 24 E N 1.777 121.868 120.200 -0.181 0.000 2.246 24 E HA 0.623 4.972 4.350 -0.001 0.000 0.266 24 E C -1.641 174.953 176.600 -0.009 0.000 0.880 24 E CA -0.662 55.696 56.400 -0.070 0.000 0.762 24 E CB 3.134 32.859 29.700 0.041 0.000 1.180 24 E HN 0.355 nan 8.360 nan 0.000 0.416 25 V N 1.921 121.907 119.914 0.120 0.000 2.577 25 V HA 0.615 4.734 4.120 -0.001 0.000 0.303 25 V C 0.184 176.397 176.094 0.199 0.000 1.042 25 V CA -0.801 61.541 62.300 0.070 0.000 0.872 25 V CB 1.922 33.799 31.823 0.091 0.000 0.998 25 V HN 0.743 nan 8.190 nan 0.000 0.423 26 G N 2.888 111.645 108.800 -0.072 0.000 2.388 26 G HA2 0.705 4.665 3.960 -0.001 0.000 0.330 26 G HA3 0.705 4.665 3.960 -0.001 0.000 0.330 26 G C -1.792 173.129 174.900 0.036 0.000 1.142 26 G CA -0.366 44.653 45.100 -0.135 0.000 0.908 26 G HN 0.458 nan 8.290 nan 0.000 0.473 27 Y N 0.042 120.579 120.300 0.395 0.000 2.477 27 Y HA 0.501 5.050 4.550 -0.001 0.000 0.347 27 Y C -0.208 175.852 175.900 0.266 0.000 0.981 27 Y CA -0.871 57.505 58.100 0.460 0.000 1.033 27 Y CB 2.854 41.539 38.460 0.376 0.000 1.245 27 Y HN 0.355 nan 8.280 nan 0.000 0.455 28 V N 4.189 124.278 119.914 0.291 0.000 2.334 28 V HA 0.317 4.436 4.120 -0.001 0.000 0.281 28 V C -0.333 175.934 176.094 0.289 0.000 1.016 28 V CA -0.609 61.751 62.300 0.101 0.000 0.832 28 V CB 0.692 32.440 31.823 -0.126 0.000 0.999 28 V HN 0.975 nan 8.190 nan 0.000 0.439 29 D N 3.350 123.918 120.400 0.279 0.000 3.685 29 D HA -0.221 4.418 4.640 -0.001 0.000 0.152 29 D C 0.575 177.057 176.300 0.303 0.000 0.966 29 D CA 1.676 55.836 54.000 0.265 0.000 1.085 29 D CB -0.339 40.638 40.800 0.295 0.000 0.521 29 D HN 0.677 nan 8.370 nan 0.000 0.543 30 D N 0.553 121.148 120.400 0.325 0.000 2.358 30 D HA 0.121 4.760 4.640 -0.001 0.000 0.224 30 D C -0.203 176.530 176.300 0.721 0.000 1.123 30 D CA 0.469 54.708 54.000 0.398 0.000 0.833 30 D CB 0.145 41.035 40.800 0.149 0.000 0.946 30 D HN 0.059 nan 8.370 nan 0.000 0.505 31 T N 0.911 115.877 114.554 0.686 0.000 2.758 31 T HA 0.139 4.489 4.350 -0.001 0.000 0.285 31 T C 0.138 175.122 174.700 0.474 0.000 0.981 31 T CA -0.575 61.879 62.100 0.589 0.000 0.965 31 T CB 2.243 71.409 68.868 0.496 0.000 0.927 31 T HN -0.014 nan 8.240 nan 0.000 0.448 32 E N 2.577 122.900 120.200 0.204 0.000 2.366 32 E HA 0.141 4.490 4.350 -0.001 0.000 0.266 32 E C -0.061 176.536 176.600 -0.005 0.000 1.015 32 E CA -0.120 56.091 56.400 -0.314 0.000 0.906 32 E CB 0.301 29.773 29.700 -0.380 0.000 0.979 32 E HN 0.703 nan 8.360 nan 0.000 0.443 33 F N 3.869 123.663 119.950 -0.259 0.000 2.834 33 F HA 0.241 4.767 4.527 -0.001 0.000 0.332 33 F C -0.597 175.082 175.800 -0.202 0.000 1.056 33 F CA -0.269 57.570 58.000 -0.267 0.000 1.178 33 F CB 0.244 39.084 39.000 -0.267 0.000 1.037 33 F HN 0.128 nan 8.300 nan 0.000 0.580 34 V N -0.534 118.902 119.914 -0.798 0.000 3.147 34 V HA 0.745 4.865 4.120 -0.001 0.000 0.306 34 V C -1.026 174.816 176.094 -0.419 0.000 1.209 34 V CA -1.109 60.884 62.300 -0.512 0.000 1.023 34 V CB 1.926 33.498 31.823 -0.418 0.000 1.059 34 V HN 0.515 nan 8.190 nan 0.000 0.435 35 R N 1.779 122.035 120.500 -0.408 0.000 2.629 35 R HA 0.699 5.038 4.340 -0.001 0.000 0.266 35 R C -2.693 173.323 176.300 -0.473 0.000 1.051 35 R CA -0.547 55.312 56.100 -0.401 0.000 0.895 35 R CB 2.510 32.645 30.300 -0.275 0.000 1.246 35 R HN 0.938 nan 8.270 nan 0.000 0.459 36 F N 2.934 122.573 119.950 -0.519 0.000 2.573 36 F HA 0.406 4.932 4.527 -0.001 0.000 0.316 36 F C -1.606 174.082 175.800 -0.187 0.000 1.148 36 F CA -0.559 57.228 58.000 -0.356 0.000 0.940 36 F CB 1.920 40.727 39.000 -0.321 0.000 1.214 36 F HN 0.486 nan 8.300 nan 0.000 0.448 37 D N 3.040 122.955 120.400 -0.808 0.000 2.542 37 D HA 0.168 4.807 4.640 -0.001 0.000 0.252 37 D C 0.595 176.515 176.300 -0.634 0.000 1.222 37 D CA 0.022 53.714 54.000 -0.513 0.000 0.895 37 D CB 1.960 42.574 40.800 -0.310 0.000 1.207 37 D HN 0.521 nan 8.370 nan 0.000 0.558 38 S N 2.430 117.911 115.700 -0.366 0.000 2.469 38 S HA -0.160 4.309 4.470 -0.001 0.000 0.238 38 S C 0.994 175.525 174.600 -0.115 0.000 0.998 38 S CA 0.823 58.929 58.200 -0.157 0.000 0.957 38 S CB 0.096 63.396 63.200 0.167 0.000 0.764 38 S HN 0.354 nan 8.310 nan 0.000 0.514 39 D N 1.926 122.253 120.400 -0.122 0.000 2.349 39 D HA 0.396 5.036 4.640 -0.001 0.000 0.215 39 D C 0.930 177.166 176.300 -0.107 0.000 1.016 39 D CA 0.557 54.506 54.000 -0.084 0.000 0.870 39 D CB -0.064 40.698 40.800 -0.063 0.000 0.917 39 D HN 0.618 nan 8.370 nan 0.000 0.524 40 A N 0.656 123.377 122.820 -0.165 0.000 2.448 40 A HA 0.026 4.345 4.320 -0.001 0.000 0.239 40 A C 1.327 178.846 177.584 -0.108 0.000 1.080 40 A CA -0.120 51.826 52.037 -0.151 0.000 0.779 40 A CB 0.406 19.281 19.000 -0.209 0.000 1.026 40 A HN -0.059 nan 8.150 nan 0.000 0.499 41 E N 0.469 120.619 120.200 -0.084 0.000 2.065 41 E HA -0.205 4.145 4.350 -0.001 0.000 0.201 41 E C 0.666 177.235 176.600 -0.050 0.000 1.016 41 E CA 2.271 58.637 56.400 -0.058 0.000 0.818 41 E CB -0.091 29.578 29.700 -0.051 0.000 0.749 41 E HN 0.718 nan 8.360 nan 0.000 0.453 42 N N -0.043 118.622 118.700 -0.059 0.000 2.716 42 N HA 0.149 4.888 4.740 -0.001 0.000 0.253 42 N C -2.825 172.651 175.510 -0.056 0.000 1.170 42 N CA -1.994 51.034 53.050 -0.037 0.000 0.807 42 N CB 0.803 39.279 38.487 -0.019 0.000 1.183 42 N HN -0.201 nan 8.380 nan 0.000 0.524 43 P HA 0.038 nan 4.420 nan 0.000 0.256 43 P C -0.819 176.511 177.300 0.049 0.000 1.173 43 P CA 0.399 63.381 63.100 -0.196 0.000 0.768 43 P CB 0.433 31.994 31.700 -0.232 0.000 0.758 44 R N 2.511 123.027 120.500 0.028 0.000 2.707 44 R HA 0.307 4.647 4.340 -0.001 0.000 0.272 44 R C -0.765 175.752 176.300 0.362 0.000 1.011 44 R CA -0.987 55.274 56.100 0.267 0.000 0.893 44 R CB 1.033 31.408 30.300 0.126 0.000 1.233 44 R HN 0.406 nan 8.270 nan 0.000 0.464 45 Y N 1.366 121.905 120.300 0.399 0.000 2.402 45 Y HA 0.098 4.648 4.550 -0.001 0.000 0.333 45 Y C 0.283 176.334 175.900 0.252 0.000 1.076 45 Y CA 0.897 59.237 58.100 0.400 0.000 1.299 45 Y CB 0.833 39.521 38.460 0.380 0.000 1.197 45 Y HN 0.352 nan 8.280 nan 0.000 0.517 46 E N 7.020 127.261 120.200 0.068 0.000 2.288 46 E HA 0.331 4.680 4.350 -0.001 0.000 0.268 46 E C -2.652 173.820 176.600 -0.212 0.000 0.885 46 E CA -2.451 53.822 56.400 -0.212 0.000 0.767 46 E CB 1.786 31.347 29.700 -0.231 0.000 1.220 46 E HN 0.349 nan 8.360 nan 0.000 0.427 47 P HA 0.137 nan 4.420 nan 0.000 0.275 47 P C -0.248 176.918 177.300 -0.222 0.000 1.228 47 P CA -0.303 62.675 63.100 -0.204 0.000 0.786 47 P CB 1.150 32.671 31.700 -0.298 0.000 0.927 48 R N 0.473 120.846 120.500 -0.212 0.000 2.531 48 R HA 0.442 4.781 4.340 -0.001 0.000 0.316 48 R C 0.196 176.381 176.300 -0.192 0.000 0.955 48 R CA -0.177 55.802 56.100 -0.202 0.000 1.120 48 R CB 0.751 30.923 30.300 -0.213 0.000 1.361 48 R HN 0.546 nan 8.270 nan 0.000 0.534 49 A N 0.641 123.288 122.820 -0.288 0.000 2.414 49 A HA 0.514 4.833 4.320 -0.001 0.000 0.306 49 A C 0.733 178.058 177.584 -0.431 0.000 1.054 49 A CA -0.599 51.217 52.037 -0.368 0.000 0.724 49 A CB 2.126 20.771 19.000 -0.592 0.000 1.267 49 A HN -0.017 nan 8.150 nan 0.000 0.418 50 R N 1.738 122.110 120.500 -0.213 0.000 2.103 50 R HA -0.153 4.187 4.340 -0.001 0.000 0.242 50 R C 1.713 177.990 176.300 -0.039 0.000 1.142 50 R CA 2.963 59.011 56.100 -0.086 0.000 0.960 50 R CB -0.348 29.968 30.300 0.027 0.000 0.858 50 R HN 0.944 nan 8.270 nan 0.000 0.439 51 W N -1.282 120.063 121.300 0.075 0.000 2.538 51 W HA -0.077 4.583 4.660 -0.001 0.000 0.254 51 W C 0.634 177.236 176.519 0.139 0.000 1.249 51 W CA 0.122 57.521 57.345 0.090 0.000 1.253 51 W CB -0.718 28.787 29.460 0.075 0.000 1.130 51 W HN 0.035 nan 8.180 nan 0.000 0.618 52 M N 2.167 121.624 119.600 -0.239 0.000 2.686 52 M HA -0.092 4.388 4.480 -0.001 0.000 0.246 52 M C 1.979 178.415 176.300 0.227 0.000 1.096 52 M CA 1.059 56.351 55.300 -0.014 0.000 1.076 52 M CB -1.132 31.431 32.600 -0.062 0.000 1.504 52 M HN 0.319 nan 8.290 nan 0.000 0.524 53 E N -0.439 119.852 120.200 0.151 0.000 2.409 53 E HA -0.190 4.159 4.350 -0.001 0.000 0.198 53 E C 1.265 177.987 176.600 0.203 0.000 1.024 53 E CA 0.706 57.206 56.400 0.165 0.000 0.861 53 E CB -0.274 29.480 29.700 0.090 0.000 0.788 53 E HN 0.568 nan 8.360 nan 0.000 0.521 54 Q N 0.428 120.355 119.800 0.211 0.000 2.435 54 Q HA 0.011 4.350 4.340 -0.001 0.000 0.207 54 Q C -0.025 176.071 176.000 0.160 0.000 0.956 54 Q CA 0.429 56.344 55.803 0.186 0.000 0.917 54 Q CB 0.312 29.175 28.738 0.210 0.000 0.997 54 Q HN 0.239 nan 8.270 nan 0.000 0.497 55 E N 0.599 120.890 120.200 0.151 0.000 2.259 55 E HA 0.234 4.583 4.350 -0.001 0.000 0.281 55 E C 0.105 176.808 176.600 0.172 0.000 1.027 55 E CA -0.112 56.295 56.400 0.011 0.000 0.838 55 E CB 1.223 30.605 29.700 -0.530 0.000 1.066 55 E HN 0.192 nan 8.360 nan 0.000 0.401 56 G N 3.017 111.906 108.800 0.149 0.000 2.653 56 G HA2 0.102 4.061 3.960 -0.001 0.000 0.265 56 G HA3 0.102 4.061 3.960 -0.001 0.000 0.265 56 G C -1.334 173.741 174.900 0.290 0.000 1.237 56 G CA -0.759 44.465 45.100 0.207 0.000 0.946 56 G HN 0.333 nan 8.290 nan 0.000 0.522 57 P HA -0.049 nan 4.420 nan 0.000 0.221 57 P C 0.971 178.420 177.300 0.249 0.000 1.150 57 P CA 1.028 64.329 63.100 0.335 0.000 0.800 57 P CB 0.351 32.183 31.700 0.220 0.000 0.787 58 E N -0.447 119.855 120.200 0.170 0.000 2.085 58 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 58 E C 2.106 178.748 176.600 0.069 0.000 0.994 58 E CA 1.122 57.589 56.400 0.112 0.000 0.801 58 E CB -1.440 28.321 29.700 0.101 0.000 0.743 58 E HN 0.316 nan 8.360 nan 0.000 0.453 59 Y N -0.363 119.874 120.300 -0.104 0.000 2.097 59 Y HA -0.288 4.261 4.550 -0.001 0.000 0.282 59 Y C 1.776 177.437 175.900 -0.399 0.000 1.152 59 Y CA 1.907 59.816 58.100 -0.319 0.000 1.136 59 Y CB -0.504 37.658 38.460 -0.497 0.000 0.975 59 Y HN 0.095 nan 8.280 nan 0.000 0.498 60 W N 0.299 121.749 121.300 0.251 0.000 2.363 60 W HA -0.148 4.511 4.660 -0.001 0.000 0.296 60 W C 2.469 178.999 176.519 0.017 0.000 1.212 60 W CA 1.188 58.620 57.345 0.146 0.000 1.260 60 W CB -0.445 29.129 29.460 0.190 0.000 1.131 60 W HN 0.126 nan 8.180 nan 0.000 0.530 61 E N 1.097 121.408 120.200 0.185 0.000 2.047 61 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 61 E C 2.139 178.722 176.600 -0.028 0.000 0.987 61 E CA 1.597 58.053 56.400 0.094 0.000 0.799 61 E CB -0.320 29.430 29.700 0.084 0.000 0.752 61 E HN 0.186 nan 8.360 nan 0.000 0.449 62 R N 0.122 120.548 120.500 -0.122 0.000 2.081 62 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 62 R C 1.882 177.972 176.300 -0.351 0.000 1.131 62 R CA 1.602 57.573 56.100 -0.215 0.000 0.960 62 R CB -0.105 30.052 30.300 -0.239 0.000 0.856 62 R HN 0.078 nan 8.270 nan 0.000 0.436 63 E N -0.103 119.773 120.200 -0.540 0.000 2.150 63 E HA -0.103 4.246 4.350 -0.001 0.000 0.193 63 E C 1.948 178.245 176.600 -0.504 0.000 0.985 63 E CA 1.537 57.453 56.400 -0.807 0.000 0.814 63 E CB -0.289 28.623 29.700 -1.313 0.000 0.752 63 E HN 0.377 nan 8.360 nan 0.000 0.466 64 T N 1.758 116.233 114.554 -0.133 0.000 2.777 64 T HA -0.115 4.234 4.350 -0.001 0.000 0.266 64 T C 1.766 176.421 174.700 -0.075 0.000 1.040 64 T CA 0.966 63.109 62.100 0.072 0.000 1.141 64 T CB 0.010 69.002 68.868 0.207 0.000 0.868 64 T HN 0.050 nan 8.240 nan 0.000 0.444 65 Q N 0.992 120.733 119.800 -0.098 0.000 2.119 65 Q HA -0.005 4.335 4.340 -0.001 0.000 0.201 65 Q C 2.269 178.166 176.000 -0.171 0.000 0.972 65 Q CA 1.187 56.928 55.803 -0.104 0.000 0.847 65 Q CB -0.356 28.334 28.738 -0.081 0.000 0.903 65 Q HN 0.496 nan 8.270 nan 0.000 0.433 66 K N 0.339 120.598 120.400 -0.234 0.000 2.097 66 K HA -0.082 4.238 4.320 -0.001 0.000 0.206 66 K C 1.936 178.367 176.600 -0.282 0.000 1.049 66 K CA 1.129 57.262 56.287 -0.256 0.000 0.933 66 K CB 0.007 32.310 32.500 -0.327 0.000 0.717 66 K HN 0.120 nan 8.250 nan 0.000 0.442 67 A N 1.457 124.057 122.820 -0.366 0.000 1.898 67 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 67 A C 1.874 179.098 177.584 -0.600 0.000 1.181 67 A CA 1.455 53.178 52.037 -0.524 0.000 0.620 67 A CB -0.276 18.145 19.000 -0.966 0.000 0.819 67 A HN 0.291 nan 8.150 nan 0.000 0.442 68 K N -0.698 119.439 120.400 -0.438 0.000 2.148 68 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 68 K C 2.082 178.558 176.600 -0.206 0.000 1.050 68 K CA 0.942 57.092 56.287 -0.229 0.000 0.942 68 K CB -0.342 32.120 32.500 -0.064 0.000 0.724 68 K HN 0.469 nan 8.250 nan 0.000 0.446 69 G N 1.586 110.272 108.800 -0.191 0.000 2.402 69 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.216 69 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.216 69 G C 1.341 176.152 174.900 -0.149 0.000 1.162 69 G CA 0.555 45.572 45.100 -0.138 0.000 0.777 69 G HN 0.190 nan 8.290 nan 0.000 0.539 70 N N 0.581 119.158 118.700 -0.206 0.000 2.166 70 N HA -0.091 4.648 4.740 -0.001 0.000 0.186 70 N C 2.064 177.337 175.510 -0.395 0.000 1.019 70 N CA 1.281 54.244 53.050 -0.146 0.000 0.856 70 N CB -0.315 38.105 38.487 -0.110 0.000 0.993 70 N HN 0.660 nan 8.380 nan 0.000 0.426 71 E N 0.918 120.602 120.200 -0.859 0.000 2.023 71 E HA -0.215 4.134 4.350 -0.001 0.000 0.196 71 E C 1.556 177.999 176.600 -0.262 0.000 1.003 71 E CA 1.121 56.951 56.400 -0.950 0.000 0.809 71 E CB 0.082 29.460 29.700 -0.536 0.000 0.755 71 E HN 0.194 nan 8.360 nan 0.000 0.449 72 Q N 0.321 120.032 119.800 -0.149 0.000 2.135 72 Q HA -0.156 4.184 4.340 -0.001 0.000 0.204 72 Q C 2.510 178.506 176.000 -0.008 0.000 0.981 72 Q CA 1.823 57.598 55.803 -0.047 0.000 0.856 72 Q CB -0.457 28.255 28.738 -0.043 0.000 0.902 72 Q HN 0.438 nan 8.270 nan 0.000 0.425 73 S N -0.512 115.189 115.700 0.001 0.000 2.402 73 S HA -0.071 4.399 4.470 -0.001 0.000 0.229 73 S C 1.762 176.376 174.600 0.023 0.000 1.021 73 S CA 0.539 58.746 58.200 0.012 0.000 0.974 73 S CB -0.385 62.823 63.200 0.014 0.000 0.800 73 S HN 0.198 nan 8.310 nan 0.000 0.484 74 F N 2.066 121.983 119.950 -0.054 0.000 2.456 74 F HA 0.319 4.845 4.527 -0.001 0.000 0.298 74 F C 2.604 178.424 175.800 0.034 0.000 1.104 74 F CA 0.468 58.491 58.000 0.038 0.000 1.435 74 F CB -0.326 38.754 39.000 0.134 0.000 1.078 74 F HN 0.188 nan 8.300 nan 0.000 0.546 75 R N 0.052 120.644 120.500 0.154 0.000 2.092 75 R HA -0.110 4.229 4.340 -0.001 0.000 0.231 75 R C 1.935 178.253 176.300 0.030 0.000 1.119 75 R CA 1.350 57.507 56.100 0.095 0.000 0.970 75 R CB -0.340 29.997 30.300 0.062 0.000 0.864 75 R HN 0.158 nan 8.270 nan 0.000 0.440 76 V N 1.385 121.293 119.914 -0.009 0.000 2.379 76 V HA -0.208 3.912 4.120 -0.001 0.000 0.245 76 V C 1.675 177.700 176.094 -0.115 0.000 1.044 76 V CA 1.928 64.192 62.300 -0.060 0.000 1.036 76 V CB -0.437 31.346 31.823 -0.067 0.000 0.664 76 V HN 0.355 nan 8.190 nan 0.000 0.453 77 D N 0.353 120.668 120.400 -0.141 0.000 2.104 77 D HA -0.160 4.480 4.640 -0.001 0.000 0.194 77 D C 2.174 178.355 176.300 -0.200 0.000 0.994 77 D CA 1.313 55.179 54.000 -0.223 0.000 0.830 77 D CB -0.251 40.366 40.800 -0.304 0.000 0.959 77 D HN 0.335 nan 8.370 nan 0.000 0.452 78 L N 0.493 121.679 121.223 -0.063 0.000 2.042 78 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 78 L C 2.699 179.525 176.870 -0.073 0.000 1.076 78 L CA 1.224 56.061 54.840 -0.006 0.000 0.749 78 L CB -0.229 41.900 42.059 0.117 0.000 0.893 78 L HN -0.042 nan 8.230 nan 0.000 0.432 79 R N -0.888 119.564 120.500 -0.080 0.000 2.075 79 R HA -0.110 4.230 4.340 -0.001 0.000 0.232 79 R C 2.289 178.469 176.300 -0.199 0.000 1.126 79 R CA 1.793 57.835 56.100 -0.097 0.000 0.963 79 R CB -0.643 29.615 30.300 -0.071 0.000 0.858 79 R HN 0.340 nan 8.270 nan 0.000 0.435 80 T N 1.965 116.343 114.554 -0.294 0.000 2.684 80 T HA -0.104 4.245 4.350 -0.001 0.000 0.267 80 T C 1.854 176.113 174.700 -0.735 0.000 1.036 80 T CA 1.090 62.881 62.100 -0.515 0.000 1.148 80 T CB -0.148 68.373 68.868 -0.579 0.000 0.863 80 T HN 0.154 nan 8.240 nan 0.000 0.436 81 L N 0.444 121.309 121.223 -0.596 0.000 2.201 81 L HA -0.003 4.337 4.340 -0.001 0.000 0.212 81 L C 2.419 179.177 176.870 -0.186 0.000 1.105 81 L CA 0.856 55.397 54.840 -0.498 0.000 0.775 81 L CB -0.694 40.911 42.059 -0.757 0.000 0.913 81 L HN 0.291 nan 8.230 nan 0.000 0.440 82 L N -0.291 120.832 121.223 -0.167 0.000 2.083 82 L HA -0.130 4.210 4.340 -0.001 0.000 0.209 82 L C 2.633 179.489 176.870 -0.024 0.000 1.083 82 L CA 1.355 56.163 54.840 -0.053 0.000 0.752 82 L CB -0.942 41.092 42.059 -0.042 0.000 0.899 82 L HN 0.309 nan 8.230 nan 0.000 0.433 83 G N -1.235 107.499 108.800 -0.110 0.000 2.394 83 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.215 83 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.215 83 G C 1.309 176.225 174.900 0.026 0.000 1.165 83 G CA 0.223 45.286 45.100 -0.061 0.000 0.784 83 G HN 0.173 nan 8.290 nan 0.000 0.535 84 Y N 0.067 120.272 120.300 -0.159 0.000 2.165 84 Y HA -0.050 4.499 4.550 -0.001 0.000 0.286 84 Y C 2.231 177.934 175.900 -0.329 0.000 1.155 84 Y CA 0.229 58.149 58.100 -0.300 0.000 1.164 84 Y CB -0.868 37.304 38.460 -0.479 0.000 0.978 84 Y HN 0.306 nan 8.280 nan 0.000 0.513 85 Y N -0.434 119.940 120.300 0.124 0.000 2.466 85 Y HA 0.117 4.667 4.550 -0.001 0.000 0.272 85 Y C 0.864 176.802 175.900 0.064 0.000 1.169 85 Y CA -0.153 58.005 58.100 0.096 0.000 1.285 85 Y CB -0.498 38.041 38.460 0.131 0.000 1.078 85 Y HN 0.099 nan 8.280 nan 0.000 0.523 86 N N 1.705 120.495 118.700 0.150 0.000 2.696 86 N HA -0.232 4.507 4.740 -0.001 0.000 0.256 86 N C -1.035 174.542 175.510 0.111 0.000 1.031 86 N CA 0.527 53.637 53.050 0.100 0.000 0.730 86 N CB -0.790 37.746 38.487 0.080 0.000 0.894 86 N HN 0.494 nan 8.380 nan 0.000 0.544 87 Q N -0.309 119.556 119.800 0.108 0.000 2.248 87 Q HA 0.479 4.819 4.340 -0.001 0.000 0.263 87 Q C 0.098 176.155 176.000 0.096 0.000 1.007 87 Q CA -0.831 55.037 55.803 0.108 0.000 0.877 87 Q CB 1.551 30.342 28.738 0.088 0.000 1.315 87 Q HN 0.368 nan 8.270 nan 0.000 0.454 88 S N 0.328 116.097 115.700 0.115 0.000 2.566 88 S HA -0.036 4.434 4.470 -0.001 0.000 0.280 88 S C 0.679 175.348 174.600 0.114 0.000 1.343 88 S CA 0.089 58.348 58.200 0.098 0.000 1.036 88 S CB 0.571 63.824 63.200 0.089 0.000 0.866 88 S HN 0.672 nan 8.310 nan 0.000 0.526 89 K N 2.040 122.489 120.400 0.081 0.000 2.444 89 K HA 0.162 4.481 4.320 -0.001 0.000 0.193 89 K C 1.370 178.019 176.600 0.082 0.000 1.024 89 K CA 0.534 56.868 56.287 0.079 0.000 1.077 89 K CB -0.473 32.057 32.500 0.050 0.000 0.833 89 K HN 0.765 nan 8.250 nan 0.000 0.517 90 G N -0.231 108.614 108.800 0.076 0.000 3.126 90 G HA2 0.129 4.088 3.960 -0.001 0.000 0.224 90 G HA3 0.129 4.088 3.960 -0.001 0.000 0.224 90 G C 0.356 175.281 174.900 0.041 0.000 1.142 90 G CA -0.152 44.980 45.100 0.053 0.000 0.759 90 G HN 0.270 nan 8.290 nan 0.000 0.550 91 G N -0.109 108.729 108.800 0.064 0.000 2.437 91 G HA2 0.424 4.384 3.960 -0.001 0.000 0.319 91 G HA3 0.424 4.384 3.960 -0.001 0.000 0.319 91 G C -0.363 174.466 174.900 -0.119 0.000 1.158 91 G CA -0.178 44.895 45.100 -0.044 0.000 0.899 91 G HN 0.154 nan 8.290 nan 0.000 0.502 92 S N 0.079 115.634 115.700 -0.242 0.000 2.537 92 S HA 0.480 4.950 4.470 -0.001 0.000 0.275 92 S C -0.422 173.904 174.600 -0.456 0.000 1.272 92 S CA -0.641 57.440 58.200 -0.198 0.000 1.050 92 S CB 0.124 63.251 63.200 -0.121 0.000 0.961 92 S HN 0.565 nan 8.310 nan 0.000 0.496 93 H N 1.823 120.900 119.070 0.013 0.000 2.865 93 H HA 0.474 5.030 4.556 -0.001 0.000 0.372 93 H C -0.756 174.585 175.328 0.022 0.000 1.173 93 H CA -0.584 55.443 56.048 -0.036 0.000 1.147 93 H CB 2.004 31.792 29.762 0.043 0.000 1.805 93 H HN 0.532 nan 8.280 nan 0.000 0.553 94 T N 2.395 117.001 114.554 0.086 0.000 2.861 94 T HA 0.487 4.837 4.350 -0.001 0.000 0.287 94 T C 0.260 175.106 174.700 0.244 0.000 1.003 94 T CA -0.579 61.602 62.100 0.135 0.000 0.977 94 T CB 1.197 70.099 68.868 0.056 0.000 0.996 94 T HN 0.287 nan 8.240 nan 0.000 0.448 95 I N 2.787 123.545 120.570 0.313 0.000 2.433 95 I HA 0.423 4.592 4.170 -0.001 0.000 0.292 95 I C -0.184 176.119 176.117 0.310 0.000 1.001 95 I CA -0.718 60.812 61.300 0.383 0.000 1.119 95 I CB 1.939 40.220 38.000 0.469 0.000 1.289 95 I HN 0.435 nan 8.210 nan 0.000 0.438 96 Q N 4.712 124.680 119.800 0.280 0.000 2.375 96 Q HA 0.747 5.087 4.340 -0.001 0.000 0.271 96 Q C -1.544 174.537 176.000 0.136 0.000 1.074 96 Q CA -0.778 55.140 55.803 0.192 0.000 0.808 96 Q CB 3.539 32.380 28.738 0.171 0.000 1.327 96 Q HN 0.394 nan 8.270 nan 0.000 0.441 97 V N 2.611 122.550 119.914 0.042 0.000 2.808 97 V HA 0.546 4.666 4.120 -0.001 0.000 0.308 97 V C -0.834 175.231 176.094 -0.048 0.000 1.099 97 V CA -0.650 61.576 62.300 -0.124 0.000 0.920 97 V CB 2.004 33.647 31.823 -0.301 0.000 1.014 97 V HN 0.686 nan 8.190 nan 0.000 0.425 98 I N 3.022 123.563 120.570 -0.049 0.000 2.418 98 I HA 0.612 4.782 4.170 -0.001 0.000 0.287 98 I C -0.250 175.908 176.117 0.067 0.000 1.008 98 I CA -0.111 61.118 61.300 -0.118 0.000 1.104 98 I CB 1.967 39.847 38.000 -0.200 0.000 1.264 98 I HN 0.688 nan 8.210 nan 0.000 0.438 99 S N 4.173 119.959 115.700 0.142 0.000 2.536 99 S HA 0.968 5.438 4.470 -0.001 0.000 0.287 99 S C -0.508 174.326 174.600 0.390 0.000 1.101 99 S CA -0.203 58.171 58.200 0.291 0.000 0.950 99 S CB 1.951 65.275 63.200 0.207 0.000 1.056 99 S HN 0.997 nan 8.310 nan 0.000 0.481 100 G N 1.174 110.123 108.800 0.249 0.000 2.324 100 G HA2 0.452 4.412 3.960 -0.001 0.000 0.293 100 G HA3 0.452 4.412 3.960 -0.001 0.000 0.293 100 G C -0.870 173.714 174.900 -0.527 0.000 1.297 100 G CA 0.031 45.180 45.100 0.082 0.000 0.853 100 G HN 1.732 nan 8.290 nan 0.000 0.535 101 c N -1.517 116.901 118.600 -0.302 0.000 3.080 101 c HA 0.948 5.517 4.570 -0.001 0.000 0.307 101 c C -0.674 173.356 174.090 -0.100 0.000 1.311 101 c CA -0.939 55.195 56.329 -0.325 0.000 1.533 101 c CB 1.541 43.954 42.510 -0.161 0.000 1.970 101 c HN 1.109 nan 8.230 nan 0.000 0.467 102 E N 0.502 120.673 120.200 -0.048 0.000 2.272 102 E HA 0.685 5.034 4.350 -0.001 0.000 0.269 102 E C -1.010 175.610 176.600 0.034 0.000 0.877 102 E CA -0.525 55.910 56.400 0.060 0.000 0.755 102 E CB 2.284 32.059 29.700 0.125 0.000 1.192 102 E HN 0.990 nan 8.360 nan 0.000 0.422 103 V N 0.670 120.617 119.914 0.054 0.000 2.960 103 V HA 0.900 5.019 4.120 -0.001 0.000 0.315 103 V C 0.402 176.519 176.094 0.039 0.000 1.087 103 V CA -0.427 61.897 62.300 0.039 0.000 0.982 103 V CB 1.434 33.283 31.823 0.043 0.000 1.039 103 V HN 0.681 nan 8.190 nan 0.000 0.437 104 G N 0.838 109.651 108.800 0.022 0.000 2.563 104 G HA2 0.410 4.369 3.960 -0.001 0.000 0.283 104 G HA3 0.410 4.369 3.960 -0.001 0.000 0.283 104 G C 0.774 175.695 174.900 0.035 0.000 1.309 104 G CA 0.119 45.225 45.100 0.009 0.000 1.022 104 G HN 0.974 nan 8.290 nan 0.000 0.501 105 S N 0.261 115.973 115.700 0.020 0.000 2.419 105 S HA -0.134 4.335 4.470 -0.001 0.000 0.235 105 S C 1.743 176.365 174.600 0.038 0.000 1.019 105 S CA 1.657 59.883 58.200 0.045 0.000 0.982 105 S CB -0.175 63.036 63.200 0.018 0.000 0.789 105 S HN 0.780 nan 8.310 nan 0.000 0.490 106 D N 0.032 120.442 120.400 0.018 0.000 2.340 106 D HA 0.217 4.857 4.640 -0.001 0.000 0.220 106 D C 1.224 177.524 176.300 0.000 0.000 1.039 106 D CA 0.671 54.675 54.000 0.005 0.000 0.866 106 D CB -0.641 40.157 40.800 -0.003 0.000 0.913 106 D HN 0.364 nan 8.370 nan 0.000 0.523 107 G N 0.384 109.191 108.800 0.013 0.000 2.159 107 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.256 107 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.256 107 G C 0.214 175.108 174.900 -0.010 0.000 0.977 107 G CA -0.084 45.016 45.100 0.001 0.000 0.652 107 G HN 0.443 nan 8.290 nan 0.000 0.531 108 R N -0.524 119.971 120.500 -0.008 0.000 2.457 108 R HA 0.555 4.894 4.340 -0.001 0.000 0.284 108 R C 0.327 176.620 176.300 -0.012 0.000 1.024 108 R CA -0.990 55.101 56.100 -0.015 0.000 1.025 108 R CB 1.274 31.564 30.300 -0.016 0.000 1.063 108 R HN 0.233 nan 8.270 nan 0.000 0.493 109 L N 2.920 124.130 121.223 -0.022 0.000 2.559 109 L HA -0.061 4.279 4.340 -0.001 0.000 0.274 109 L C 0.561 177.422 176.870 -0.014 0.000 1.205 109 L CA 0.871 55.697 54.840 -0.024 0.000 0.907 109 L CB 0.229 42.265 42.059 -0.038 0.000 1.153 109 L HN 0.673 nan 8.230 nan 0.000 0.490 110 L N 4.979 126.199 121.223 -0.005 0.000 2.388 110 L HA 0.276 4.616 4.340 -0.001 0.000 0.209 110 L C 0.637 177.514 176.870 0.013 0.000 1.061 110 L CA 0.124 54.968 54.840 0.006 0.000 0.834 110 L CB -0.077 41.992 42.059 0.017 0.000 1.029 110 L HN 0.824 nan 8.230 nan 0.000 0.473 111 R N -1.131 119.373 120.500 0.006 0.000 2.825 111 R HA 0.477 4.817 4.340 -0.001 0.000 0.274 111 R C -1.333 174.919 176.300 -0.080 0.000 1.026 111 R CA -0.533 55.573 56.100 0.010 0.000 0.867 111 R CB 0.647 31.000 30.300 0.088 0.000 1.268 111 R HN -0.110 nan 8.270 nan 0.000 0.491 112 G N 0.949 109.688 108.800 -0.102 0.000 2.569 112 G HA2 0.793 4.752 3.960 -0.001 0.000 0.300 112 G HA3 0.793 4.752 3.960 -0.001 0.000 0.300 112 G C -1.730 173.066 174.900 -0.172 0.000 1.269 112 G CA -0.803 44.127 45.100 -0.282 0.000 0.959 112 G HN 0.653 nan 8.290 nan 0.000 0.478 113 Y N -2.109 118.249 120.300 0.096 0.000 2.624 113 Y HA 0.777 5.326 4.550 -0.001 0.000 0.334 113 Y C -0.811 175.175 175.900 0.143 0.000 1.155 113 Y CA -1.707 56.454 58.100 0.101 0.000 1.046 113 Y CB 1.776 40.285 38.460 0.082 0.000 1.316 113 Y HN 0.680 nan 8.280 nan 0.000 0.457 114 Q N 1.503 121.541 119.800 0.398 0.000 2.418 114 Q HA 0.463 4.802 4.340 -0.001 0.000 0.240 114 Q C -2.243 174.015 176.000 0.430 0.000 0.859 114 Q CA -0.372 55.655 55.803 0.373 0.000 0.916 114 Q CB 1.622 30.587 28.738 0.378 0.000 1.448 114 Q HN 0.816 nan 8.270 nan 0.000 0.439 115 Q N 2.580 122.580 119.800 0.333 0.000 2.347 115 Q HA 0.487 4.826 4.340 -0.001 0.000 0.271 115 Q C -1.482 174.720 176.000 0.337 0.000 1.064 115 Q CA -0.758 55.271 55.803 0.377 0.000 0.800 115 Q CB 2.259 31.149 28.738 0.253 0.000 1.304 115 Q HN 0.522 nan 8.270 nan 0.000 0.438 116 Y N 0.243 120.747 120.300 0.341 0.000 2.487 116 Y HA 0.790 5.340 4.550 -0.001 0.000 0.337 116 Y C -0.138 175.963 175.900 0.334 0.000 1.076 116 Y CA -0.729 57.576 58.100 0.341 0.000 1.115 116 Y CB 2.147 40.840 38.460 0.388 0.000 1.235 116 Y HN 0.702 nan 8.280 nan 0.000 0.468 117 A N 1.647 124.741 122.820 0.457 0.000 2.498 117 A HA 0.697 5.016 4.320 -0.001 0.000 0.298 117 A C -2.492 175.319 177.584 0.378 0.000 1.075 117 A CA -0.667 51.598 52.037 0.380 0.000 0.714 117 A CB 1.343 20.497 19.000 0.257 0.000 1.299 117 A HN 0.606 nan 8.150 nan 0.000 0.407 118 Y N 1.197 121.602 120.300 0.176 0.000 2.346 118 Y HA 0.450 5.000 4.550 -0.001 0.000 0.332 118 Y C -0.378 175.560 175.900 0.062 0.000 0.985 118 Y CA -1.097 57.049 58.100 0.076 0.000 1.112 118 Y CB 1.169 39.631 38.460 0.003 0.000 1.170 118 Y HN 0.877 nan 8.280 nan 0.000 0.447 119 D N 4.544 124.760 120.400 -0.307 0.000 2.708 119 D HA -0.179 4.460 4.640 -0.001 0.000 0.236 119 D C 1.167 177.409 176.300 -0.097 0.000 1.146 119 D CA 1.966 55.797 54.000 -0.282 0.000 0.662 119 D CB -1.165 39.356 40.800 -0.465 0.000 1.059 119 D HN 1.304 nan 8.370 nan 0.000 0.428 120 G N -1.869 106.930 108.800 -0.001 0.000 2.162 120 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.260 120 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.260 120 G C 0.429 175.368 174.900 0.065 0.000 0.976 120 G CA 0.423 45.545 45.100 0.036 0.000 0.655 120 G HN 0.633 nan 8.290 nan 0.000 0.533 121 C N 0.599 119.957 119.300 0.096 0.000 2.563 121 C HA 0.594 5.054 4.460 -0.001 0.000 0.314 121 C C 0.159 175.272 174.990 0.205 0.000 1.199 121 C CA -1.242 57.851 59.018 0.125 0.000 1.564 121 C CB 1.509 29.311 27.740 0.103 0.000 2.173 121 C HN 0.459 nan 8.230 nan 0.000 0.485 122 D N 0.695 121.206 120.400 0.184 0.000 2.571 122 D HA 0.016 4.655 4.640 -0.001 0.000 0.231 122 D C -0.064 176.410 176.300 0.291 0.000 1.133 122 D CA 0.735 54.867 54.000 0.220 0.000 0.862 122 D CB 0.423 41.316 40.800 0.154 0.000 1.179 122 D HN 0.691 nan 8.370 nan 0.000 0.474 123 Y N 2.461 122.883 120.300 0.205 0.000 2.891 123 Y HA 0.414 4.963 4.550 -0.001 0.000 0.228 123 Y C 0.112 176.083 175.900 0.118 0.000 1.000 123 Y CA -0.038 58.171 58.100 0.182 0.000 1.491 123 Y CB 0.492 39.088 38.460 0.227 0.000 1.394 123 Y HN 0.426 nan 8.280 nan 0.000 0.477 124 I N 0.655 121.386 120.570 0.269 0.000 2.894 124 I HA 0.696 4.866 4.170 -0.001 0.000 0.302 124 I C -1.791 174.581 176.117 0.426 0.000 1.188 124 I CA -1.010 60.388 61.300 0.164 0.000 1.014 124 I CB 2.147 40.114 38.000 -0.056 0.000 1.242 124 I HN 0.259 nan 8.210 nan 0.000 0.430 125 A N 5.647 128.736 122.820 0.447 0.000 2.549 125 A HA 0.642 4.961 4.320 -0.001 0.000 0.297 125 A C -1.905 175.998 177.584 0.532 0.000 1.061 125 A CA -0.524 51.811 52.037 0.498 0.000 0.690 125 A CB 1.600 20.791 19.000 0.320 0.000 1.287 125 A HN 0.649 nan 8.150 nan 0.000 0.402 126 L N 1.961 123.448 121.223 0.439 0.000 2.367 126 L HA 0.324 4.663 4.340 -0.001 0.000 0.275 126 L C 0.113 177.008 176.870 0.041 0.000 1.129 126 L CA -0.082 54.786 54.840 0.048 0.000 0.839 126 L CB 0.230 42.221 42.059 -0.113 0.000 1.133 126 L HN 0.711 nan 8.230 nan 0.000 0.453 127 N N 2.771 121.444 118.700 -0.046 0.000 2.399 127 N HA -0.007 4.732 4.740 -0.001 0.000 0.250 127 N C 0.712 176.215 175.510 -0.012 0.000 1.272 127 N CA -0.299 52.751 53.050 -0.001 0.000 0.928 127 N CB 0.788 39.266 38.487 -0.015 0.000 1.158 127 N HN 0.582 nan 8.380 nan 0.000 0.463 128 E N 0.485 120.696 120.200 0.018 0.000 2.219 128 E HA -0.195 4.155 4.350 -0.001 0.000 0.198 128 E C 0.807 177.401 176.600 -0.009 0.000 0.998 128 E CA 1.161 57.574 56.400 0.022 0.000 0.818 128 E CB -0.190 29.528 29.700 0.031 0.000 0.741 128 E HN 0.601 nan 8.360 nan 0.000 0.477 129 D N -0.266 120.116 120.400 -0.029 0.000 2.348 129 D HA -0.151 4.488 4.640 -0.001 0.000 0.216 129 D C 0.711 176.969 176.300 -0.070 0.000 0.970 129 D CA 0.228 54.203 54.000 -0.041 0.000 0.889 129 D CB -0.275 40.502 40.800 -0.040 0.000 0.912 129 D HN 0.239 nan 8.370 nan 0.000 0.524 130 L N -1.678 119.483 121.223 -0.103 0.000 4.001 130 L HA -0.303 4.036 4.340 -0.001 0.000 0.413 130 L C 0.954 177.710 176.870 -0.190 0.000 1.185 130 L CA 0.851 55.601 54.840 -0.149 0.000 0.963 130 L CB -1.773 40.233 42.059 -0.089 0.000 1.976 130 L HN 0.190 nan 8.230 nan 0.000 0.939 131 K N -1.052 119.226 120.400 -0.203 0.000 2.511 131 K HA 0.177 4.497 4.320 -0.001 0.000 0.206 131 K C 0.841 177.297 176.600 -0.240 0.000 1.333 131 K CA 0.987 57.170 56.287 -0.174 0.000 0.957 131 K CB 1.097 33.547 32.500 -0.083 0.000 1.172 131 K HN 0.493 nan 8.250 nan 0.000 0.547 132 T N -1.878 112.508 114.554 -0.280 0.000 2.901 132 T HA 0.561 4.910 4.350 -0.001 0.000 0.293 132 T C -1.272 173.231 174.700 -0.328 0.000 1.084 132 T CA -0.914 61.045 62.100 -0.236 0.000 1.008 132 T CB 1.229 70.081 68.868 -0.028 0.000 1.170 132 T HN 0.080 nan 8.240 nan 0.000 0.509 133 W N 0.041 121.402 121.300 0.102 0.000 2.647 133 W HA 0.635 5.294 4.660 -0.001 0.000 0.353 133 W C -0.356 176.195 176.519 0.053 0.000 1.080 133 W CA -0.767 56.644 57.345 0.110 0.000 1.208 133 W CB 1.608 31.157 29.460 0.148 0.000 1.396 133 W HN 0.628 nan 8.180 nan 0.000 0.573 134 T N 1.960 116.696 114.554 0.303 0.000 2.815 134 T HA 0.649 4.999 4.350 -0.001 0.000 0.289 134 T C -0.516 174.238 174.700 0.089 0.000 1.000 134 T CA -0.518 61.672 62.100 0.150 0.000 0.958 134 T CB 0.926 69.866 68.868 0.120 0.000 0.944 134 T HN 0.521 nan 8.240 nan 0.000 0.442 135 A N 1.974 124.781 122.820 -0.022 0.000 2.292 135 A HA 0.778 5.097 4.320 -0.001 0.000 0.319 135 A C 1.235 178.745 177.584 -0.124 0.000 1.206 135 A CA -0.606 51.335 52.037 -0.160 0.000 0.835 135 A CB 0.647 19.472 19.000 -0.291 0.000 1.164 135 A HN 0.962 nan 8.150 nan 0.000 0.505 136 A N 1.884 124.625 122.820 -0.132 0.000 2.072 136 A HA 0.362 4.682 4.320 -0.001 0.000 0.216 136 A C 0.555 178.106 177.584 -0.055 0.000 1.156 136 A CA 1.542 53.550 52.037 -0.049 0.000 0.701 136 A CB -0.339 18.674 19.000 0.022 0.000 0.816 136 A HN 0.959 nan 8.150 nan 0.000 0.458 137 D N -4.437 115.885 120.400 -0.130 0.000 2.677 137 D HA 0.335 4.974 4.640 -0.001 0.000 0.298 137 D C 0.399 176.577 176.300 -0.204 0.000 1.250 137 D CA -0.678 53.265 54.000 -0.095 0.000 0.888 137 D CB -0.041 40.778 40.800 0.032 0.000 1.397 137 D HN -0.118 nan 8.370 nan 0.000 0.461 138 M N 0.006 119.500 119.600 -0.177 0.000 2.279 138 M HA -0.002 4.478 4.480 -0.001 0.000 0.264 138 M C 1.877 177.936 176.300 -0.400 0.000 1.062 138 M CA 1.803 56.953 55.300 -0.250 0.000 1.099 138 M CB -0.294 32.200 32.600 -0.178 0.000 1.394 138 M HN 0.617 nan 8.290 nan 0.000 0.426 139 A N 0.347 122.899 122.820 -0.447 0.000 1.855 139 A HA -0.035 4.284 4.320 -0.001 0.000 0.215 139 A C 2.340 179.523 177.584 -0.668 0.000 1.191 139 A CA 1.798 53.445 52.037 -0.649 0.000 0.613 139 A CB -0.984 17.554 19.000 -0.770 0.000 0.829 139 A HN 0.471 nan 8.150 nan 0.000 0.442 140 A N -0.763 121.603 122.820 -0.756 0.000 2.019 140 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 140 A C 2.051 179.183 177.584 -0.754 0.000 1.164 140 A CA 1.639 53.003 52.037 -1.121 0.000 0.644 140 A CB -0.533 17.673 19.000 -1.324 0.000 0.805 140 A HN 0.643 nan 8.150 nan 0.000 0.449 141 L N -0.127 120.726 121.223 -0.615 0.000 2.201 141 L HA -0.065 4.275 4.340 -0.001 0.000 0.212 141 L C 2.075 178.477 176.870 -0.779 0.000 1.105 141 L CA 1.465 55.927 54.840 -0.631 0.000 0.775 141 L CB -0.372 41.398 42.059 -0.480 0.000 0.913 141 L HN 0.449 nan 8.230 nan 0.000 0.440 142 I N -1.390 118.775 120.570 -0.676 0.000 2.252 142 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 142 I C 2.139 177.927 176.117 -0.548 0.000 1.102 142 I CA 1.483 62.432 61.300 -0.584 0.000 1.385 142 I CB -0.717 36.789 38.000 -0.824 0.000 1.064 142 I HN 0.220 nan 8.210 nan 0.000 0.414 143 T N 0.670 114.827 114.554 -0.662 0.000 2.708 143 T HA -0.230 4.119 4.350 -0.001 0.000 0.266 143 T C 1.924 176.028 174.700 -0.992 0.000 1.037 143 T CA 1.451 63.046 62.100 -0.842 0.000 1.146 143 T CB -0.217 68.071 68.868 -0.966 0.000 0.865 143 T HN 0.286 nan 8.240 nan 0.000 0.435 144 K N 0.169 120.075 120.400 -0.824 0.000 2.020 144 K HA -0.246 4.073 4.320 -0.001 0.000 0.212 144 K C 2.245 178.678 176.600 -0.278 0.000 1.050 144 K CA 1.696 57.631 56.287 -0.588 0.000 0.929 144 K CB -0.188 32.051 32.500 -0.435 0.000 0.714 144 K HN 0.389 nan 8.250 nan 0.000 0.443 145 H N 0.690 119.615 119.070 -0.240 0.000 2.353 145 H HA -0.065 4.490 4.556 -0.001 0.000 0.300 145 H C 2.033 177.300 175.328 -0.101 0.000 1.090 145 H CA 1.398 57.367 56.048 -0.131 0.000 1.327 145 H CB -0.102 29.577 29.762 -0.139 0.000 1.383 145 H HN 0.270 nan 8.280 nan 0.000 0.508 146 K N -0.288 120.078 120.400 -0.057 0.000 2.032 146 K HA -0.171 4.149 4.320 -0.001 0.000 0.209 146 K C 2.192 178.864 176.600 0.120 0.000 1.048 146 K CA 1.289 57.563 56.287 -0.021 0.000 0.927 146 K CB -0.124 32.308 32.500 -0.114 0.000 0.712 146 K HN 0.264 nan 8.250 nan 0.000 0.441 147 W N 1.896 123.108 121.300 -0.147 0.000 2.374 147 W HA -0.088 4.571 4.660 -0.001 0.000 0.288 147 W C 1.790 178.336 176.519 0.045 0.000 1.218 147 W CA 0.662 57.926 57.345 -0.135 0.000 1.245 147 W CB -0.730 28.450 29.460 -0.466 0.000 1.126 147 W HN 0.246 nan 8.180 nan 0.000 0.545 148 E N -0.289 120.086 120.200 0.292 0.000 2.077 148 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 148 E C 2.028 178.739 176.600 0.184 0.000 0.989 148 E CA 1.055 57.622 56.400 0.278 0.000 0.800 148 E CB -0.313 29.534 29.700 0.246 0.000 0.746 148 E HN 0.158 nan 8.360 nan 0.000 0.452 149 Q N -0.306 119.578 119.800 0.139 0.000 2.369 149 Q HA -0.008 4.332 4.340 -0.001 0.000 0.206 149 Q C 1.682 177.739 176.000 0.095 0.000 0.963 149 Q CA 0.951 56.810 55.803 0.093 0.000 0.894 149 Q CB 0.188 28.962 28.738 0.060 0.000 0.965 149 Q HN 0.226 nan 8.270 nan 0.000 0.475 150 A N -0.580 122.317 122.820 0.128 0.000 2.267 150 A HA 0.388 4.707 4.320 -0.001 0.000 0.213 150 A C 1.388 179.032 177.584 0.099 0.000 1.192 150 A CA 0.721 52.821 52.037 0.106 0.000 0.851 150 A CB 0.035 19.107 19.000 0.120 0.000 0.881 150 A HN 0.336 nan 8.150 nan 0.000 0.494 151 G N 0.134 109.013 108.800 0.132 0.000 2.176 151 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.252 151 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.252 151 G C 0.615 175.591 174.900 0.127 0.000 1.024 151 G CA 0.985 46.159 45.100 0.123 0.000 0.755 151 G HN 0.539 nan 8.290 nan 0.000 0.507 152 E N 0.401 120.698 120.200 0.162 0.000 2.118 152 E HA 0.077 4.426 4.350 -0.001 0.000 0.195 152 E C 2.708 179.449 176.600 0.234 0.000 0.992 152 E CA 2.376 58.838 56.400 0.102 0.000 0.804 152 E CB -0.605 29.032 29.700 -0.106 0.000 0.741 152 E HN 1.031 nan 8.360 nan 0.000 0.458 153 A N 0.402 123.444 122.820 0.371 0.000 1.940 153 A HA -0.220 4.100 4.320 -0.001 0.000 0.219 153 A C 2.017 179.625 177.584 0.039 0.000 1.176 153 A CA 1.895 54.019 52.037 0.145 0.000 0.631 153 A CB -0.611 18.401 19.000 0.021 0.000 0.814 153 A HN 0.284 nan 8.150 nan 0.000 0.446 154 E N -0.595 119.644 120.200 0.066 0.000 2.072 154 E HA -0.134 4.215 4.350 -0.001 0.000 0.191 154 E C 2.162 178.787 176.600 0.042 0.000 0.985 154 E CA 1.275 57.699 56.400 0.039 0.000 0.801 154 E CB -0.247 29.479 29.700 0.043 0.000 0.750 154 E HN 0.642 nan 8.360 nan 0.000 0.452 155 R N 0.294 120.825 120.500 0.051 0.000 2.073 155 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 155 R C 2.146 178.490 176.300 0.072 0.000 1.134 155 R CA 1.020 57.148 56.100 0.047 0.000 0.952 155 R CB -0.297 30.014 30.300 0.019 0.000 0.850 155 R HN 0.202 nan 8.270 nan 0.000 0.433 156 L N 1.343 122.608 121.223 0.070 0.000 2.083 156 L HA -0.113 4.226 4.340 -0.001 0.000 0.209 156 L C 2.446 179.387 176.870 0.119 0.000 1.083 156 L CA 1.736 56.639 54.840 0.105 0.000 0.752 156 L CB -0.541 41.575 42.059 0.096 0.000 0.899 156 L HN 0.131 nan 8.230 nan 0.000 0.433 157 R N -0.793 119.734 120.500 0.045 0.000 2.092 157 R HA -0.109 4.230 4.340 -0.001 0.000 0.231 157 R C 2.115 178.434 176.300 0.032 0.000 1.119 157 R CA 1.195 57.304 56.100 0.016 0.000 0.970 157 R CB -0.254 30.034 30.300 -0.019 0.000 0.864 157 R HN 0.480 nan 8.270 nan 0.000 0.440 158 A N -0.059 122.793 122.820 0.054 0.000 1.930 158 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 158 A C 1.927 179.553 177.584 0.070 0.000 1.175 158 A CA 1.138 53.204 52.037 0.048 0.000 0.627 158 A CB -0.702 18.331 19.000 0.054 0.000 0.815 158 A HN 0.613 nan 8.150 nan 0.000 0.443 159 Y N 0.525 120.831 120.300 0.010 0.000 2.163 159 Y HA -0.104 4.445 4.550 -0.001 0.000 0.288 159 Y C 1.893 177.811 175.900 0.030 0.000 1.136 159 Y CA 1.769 59.884 58.100 0.026 0.000 1.147 159 Y CB -0.330 38.143 38.460 0.021 0.000 0.987 159 Y HN 0.188 nan 8.280 nan 0.000 0.509 160 L N 0.158 121.342 121.223 -0.065 0.000 2.046 160 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 160 L C 2.250 179.015 176.870 -0.175 0.000 1.077 160 L CA 1.921 56.661 54.840 -0.167 0.000 0.747 160 L CB -0.534 41.511 42.059 -0.023 0.000 0.896 160 L HN 0.306 nan 8.230 nan 0.000 0.432 161 E N -0.529 119.609 120.200 -0.103 0.000 2.299 161 E HA -0.034 4.315 4.350 -0.001 0.000 0.193 161 E C 1.800 178.346 176.600 -0.091 0.000 0.998 161 E CA 0.678 57.028 56.400 -0.084 0.000 0.851 161 E CB 0.086 29.756 29.700 -0.051 0.000 0.795 161 E HN 0.549 nan 8.360 nan 0.000 0.492 162 G N 0.726 109.464 108.800 -0.104 0.000 2.529 162 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.220 162 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.220 162 G C 1.417 176.250 174.900 -0.112 0.000 1.976 162 G CA 0.469 45.517 45.100 -0.087 0.000 0.789 162 G HN 0.032 nan 8.290 nan 0.000 0.695 163 T N 0.630 115.129 114.554 -0.092 0.000 2.620 163 T HA -0.313 4.037 4.350 -0.001 0.000 0.267 163 T C 2.292 176.964 174.700 -0.047 0.000 1.044 163 T CA 1.784 63.883 62.100 -0.001 0.000 1.161 163 T CB -0.862 68.065 68.868 0.099 0.000 0.862 163 T HN 0.366 nan 8.240 nan 0.000 0.438 164 c N 0.966 119.285 118.600 -0.468 0.000 2.413 164 c HA -0.068 4.501 4.570 -0.001 0.000 0.277 164 c C 2.837 176.893 174.090 -0.056 0.000 1.228 164 c CA 0.823 56.962 56.329 -0.316 0.000 1.731 164 c CB -1.282 40.897 42.510 -0.551 0.000 2.042 164 c HN 0.430 nan 8.230 nan 0.000 0.468 165 V N 0.598 120.448 119.914 -0.108 0.000 2.343 165 V HA -0.208 3.911 4.120 -0.001 0.000 0.247 165 V C 2.392 178.446 176.094 -0.066 0.000 1.051 165 V CA 2.442 64.705 62.300 -0.063 0.000 1.036 165 V CB -0.804 30.973 31.823 -0.077 0.000 0.654 165 V HN 0.605 nan 8.190 nan 0.000 0.451 166 E N -1.235 118.903 120.200 -0.104 0.000 2.077 166 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 166 E C 2.035 178.460 176.600 -0.291 0.000 0.989 166 E CA 1.808 58.087 56.400 -0.202 0.000 0.800 166 E CB -0.211 29.336 29.700 -0.255 0.000 0.746 166 E HN 0.719 nan 8.360 nan 0.000 0.452 167 W N 0.488 121.669 121.300 -0.197 0.000 2.418 167 W HA -0.089 4.571 4.660 -0.001 0.000 0.292 167 W C 2.137 178.325 176.519 -0.552 0.000 1.213 167 W CA 0.119 57.214 57.345 -0.416 0.000 1.283 167 W CB -0.325 28.982 29.460 -0.256 0.000 1.119 167 W HN 0.132 nan 8.180 nan 0.000 0.542 168 L N 1.199 122.454 121.223 0.053 0.000 2.012 168 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 168 L C 2.264 179.127 176.870 -0.012 0.000 1.073 168 L CA 1.918 56.838 54.840 0.132 0.000 0.748 168 L CB -0.885 41.256 42.059 0.138 0.000 0.891 168 L HN -0.064 nan 8.230 nan 0.000 0.431 169 R N -0.832 119.619 120.500 -0.082 0.000 2.091 169 R HA -0.181 4.159 4.340 -0.001 0.000 0.238 169 R C 2.488 178.698 176.300 -0.151 0.000 1.136 169 R CA 1.714 57.747 56.100 -0.112 0.000 0.959 169 R CB -0.479 29.748 30.300 -0.122 0.000 0.856 169 R HN 0.404 nan 8.270 nan 0.000 0.437 170 R N 0.019 120.384 120.500 -0.226 0.000 2.075 170 R HA -0.156 4.184 4.340 -0.001 0.000 0.232 170 R C 1.714 177.961 176.300 -0.089 0.000 1.126 170 R CA 1.443 57.408 56.100 -0.225 0.000 0.963 170 R CB -0.145 29.920 30.300 -0.392 0.000 0.858 170 R HN 0.200 nan 8.270 nan 0.000 0.435 171 Y N 0.925 121.244 120.300 0.033 0.000 2.181 171 Y HA -0.143 4.406 4.550 -0.001 0.000 0.288 171 Y C 2.158 177.814 175.900 -0.408 0.000 1.146 171 Y CA 0.932 59.010 58.100 -0.037 0.000 1.164 171 Y CB -0.569 37.901 38.460 0.016 0.000 0.982 171 Y HN 0.029 nan 8.280 nan 0.000 0.515 172 L N -0.082 121.034 121.223 -0.179 0.000 2.131 172 L HA -0.211 4.129 4.340 -0.001 0.000 0.210 172 L C 2.519 179.218 176.870 -0.285 0.000 1.092 172 L CA 1.547 56.193 54.840 -0.323 0.000 0.759 172 L CB -0.447 41.432 42.059 -0.300 0.000 0.903 172 L HN 0.146 nan 8.230 nan 0.000 0.435 173 K N 0.187 120.474 120.400 -0.188 0.000 2.007 173 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 173 K C 1.944 178.470 176.600 -0.124 0.000 1.047 173 K CA 1.435 57.639 56.287 -0.138 0.000 0.937 173 K CB 0.051 32.489 32.500 -0.103 0.000 0.718 173 K HN 0.213 nan 8.250 nan 0.000 0.438 174 N N 0.180 118.831 118.700 -0.082 0.000 2.120 174 N HA -0.091 4.649 4.740 -0.001 0.000 0.188 174 N C 1.391 176.850 175.510 -0.085 0.000 1.024 174 N CA 1.510 54.566 53.050 0.010 0.000 0.852 174 N CB -0.341 38.270 38.487 0.206 0.000 1.003 174 N HN 0.367 nan 8.380 nan 0.000 0.424 175 G N 1.094 109.594 108.800 -0.501 0.000 3.609 175 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.280 175 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.280 175 G C 1.119 175.643 174.900 -0.626 0.000 1.155 175 G CA -0.289 44.241 45.100 -0.951 0.000 0.876 175 G HN 0.332 nan 8.290 nan 0.000 0.535 176 N N 1.624 120.117 118.700 -0.345 0.000 2.137 176 N HA -0.208 4.531 4.740 -0.001 0.000 0.190 176 N C 2.127 177.549 175.510 -0.147 0.000 1.017 176 N CA 1.573 54.487 53.050 -0.227 0.000 0.859 176 N CB -0.529 37.872 38.487 -0.144 0.000 1.002 176 N HN 0.195 nan 8.380 nan 0.000 0.428 177 A N -0.029 122.729 122.820 -0.104 0.000 2.019 177 A HA -0.059 4.260 4.320 -0.001 0.000 0.219 177 A C 2.241 179.800 177.584 -0.042 0.000 1.164 177 A CA 1.906 53.917 52.037 -0.043 0.000 0.644 177 A CB -0.724 18.272 19.000 -0.006 0.000 0.805 177 A HN 0.510 nan 8.150 nan 0.000 0.449 178 T N -0.434 114.067 114.554 -0.088 0.000 2.988 178 T HA 0.148 4.498 4.350 -0.001 0.000 0.240 178 T C 1.764 176.399 174.700 -0.109 0.000 1.014 178 T CA 0.870 62.925 62.100 -0.074 0.000 1.155 178 T CB -0.244 68.647 68.868 0.038 0.000 0.872 178 T HN 0.311 nan 8.240 nan 0.000 0.440 179 L N 0.859 121.986 121.223 -0.160 0.000 2.141 179 L HA 0.140 4.480 4.340 -0.001 0.000 0.209 179 L C 1.842 178.765 176.870 0.089 0.000 1.094 179 L CA 1.008 55.821 54.840 -0.044 0.000 0.763 179 L CB -0.416 41.493 42.059 -0.249 0.000 0.908 179 L HN 0.214 nan 8.230 nan 0.000 0.437 180 L N -0.067 121.164 121.223 0.012 0.000 2.628 180 L HA 0.123 4.463 4.340 -0.001 0.000 0.229 180 L C 1.258 178.205 176.870 0.127 0.000 1.137 180 L CA -0.250 54.637 54.840 0.078 0.000 0.909 180 L CB -0.345 41.714 42.059 -0.000 0.000 1.137 180 L HN 0.306 nan 8.230 nan 0.000 0.470 181 R N -0.156 120.428 120.500 0.141 0.000 2.649 181 R HA 0.382 4.721 4.340 -0.001 0.000 0.270 181 R C -0.762 175.702 176.300 0.273 0.000 1.105 181 R CA -0.185 56.007 56.100 0.154 0.000 1.193 181 R CB 0.565 30.920 30.300 0.093 0.000 1.120 181 R HN -0.204 nan 8.270 nan 0.000 0.561 182 T N 1.160 115.859 114.554 0.242 0.000 2.949 182 T HA 0.214 4.564 4.350 -0.001 0.000 0.300 182 T C -1.581 173.294 174.700 0.292 0.000 0.988 182 T CA -0.764 61.518 62.100 0.304 0.000 0.993 182 T CB 1.329 70.327 68.868 0.217 0.000 0.984 182 T HN 0.501 nan 8.240 nan 0.000 0.442 183 D N 2.313 122.939 120.400 0.377 0.000 2.349 183 D HA 0.354 4.993 4.640 -0.001 0.000 0.232 183 D C -0.078 176.384 176.300 0.269 0.000 1.071 183 D CA -0.278 53.889 54.000 0.280 0.000 0.832 183 D CB 1.550 42.510 40.800 0.266 0.000 1.086 183 D HN 0.328 nan 8.370 nan 0.000 0.504 184 S N 3.021 118.834 115.700 0.188 0.000 2.549 184 S HA 0.260 4.729 4.470 -0.001 0.000 0.279 184 S C -2.187 172.463 174.600 0.084 0.000 1.321 184 S CA -0.914 57.364 58.200 0.130 0.000 1.054 184 S CB 0.685 63.952 63.200 0.111 0.000 0.899 184 S HN 0.268 nan 8.310 nan 0.000 0.497 185 P HA 0.221 nan 4.420 nan 0.000 0.271 185 P C -0.713 176.641 177.300 0.090 0.000 1.218 185 P CA -0.252 62.889 63.100 0.068 0.000 0.780 185 P CB 0.434 32.039 31.700 -0.159 0.000 0.901 186 K N 1.670 122.162 120.400 0.154 0.000 2.358 186 K HA 0.730 5.049 4.320 -0.001 0.000 0.260 186 K C -0.729 175.986 176.600 0.191 0.000 0.956 186 K CA -0.647 55.721 56.287 0.136 0.000 0.834 186 K CB 1.992 34.567 32.500 0.126 0.000 1.102 186 K HN 0.441 nan 8.250 nan 0.000 0.431 187 A N 2.973 125.887 122.820 0.156 0.000 2.354 187 A HA 0.708 5.028 4.320 -0.001 0.000 0.321 187 A C -1.075 176.661 177.584 0.254 0.000 1.125 187 A CA -0.610 51.535 52.037 0.181 0.000 0.799 187 A CB 0.917 19.948 19.000 0.052 0.000 1.293 187 A HN 0.928 nan 8.150 nan 0.000 0.452 188 H N -1.461 117.710 119.070 0.167 0.000 3.042 188 H HA 0.677 5.232 4.556 -0.001 0.000 0.346 188 H C -2.238 173.259 175.328 0.282 0.000 1.294 188 H CA -0.866 55.285 56.048 0.170 0.000 1.141 188 H CB 0.756 30.592 29.762 0.123 0.000 1.872 188 H HN 0.489 nan 8.280 nan 0.000 0.541 189 V N 1.942 122.056 119.914 0.334 0.000 2.604 189 V HA 0.433 4.552 4.120 -0.001 0.000 0.305 189 V C 0.326 176.705 176.094 0.475 0.000 1.043 189 V CA -0.356 62.173 62.300 0.382 0.000 0.888 189 V CB 1.675 33.770 31.823 0.453 0.000 0.995 189 V HN 1.038 nan 8.190 nan 0.000 0.429 190 T N 0.348 115.129 114.554 0.379 0.000 2.918 190 T HA 0.576 4.926 4.350 -0.001 0.000 0.286 190 T C -0.741 173.904 174.700 -0.092 0.000 1.026 190 T CA -0.629 61.607 62.100 0.227 0.000 1.031 190 T CB 1.867 70.877 68.868 0.236 0.000 1.046 190 T HN 0.730 nan 8.240 nan 0.000 0.479 191 H N 1.115 119.904 119.070 -0.469 0.000 2.529 191 H HA 0.397 4.952 4.556 -0.001 0.000 0.348 191 H C -1.265 173.562 175.328 -0.834 0.000 1.079 191 H CA -0.545 55.042 56.048 -0.768 0.000 1.198 191 H CB 1.201 30.246 29.762 -1.194 0.000 1.521 191 H HN 0.745 nan 8.280 nan 0.000 0.514 192 H N 2.508 121.340 119.070 -0.398 0.000 2.782 192 H HA 0.146 4.702 4.556 -0.001 0.000 0.347 192 H C -0.077 175.065 175.328 -0.310 0.000 1.038 192 H CA -0.597 55.331 56.048 -0.200 0.000 1.255 192 H CB 1.896 31.559 29.762 -0.164 0.000 1.623 192 H HN 0.654 nan 8.280 nan 0.000 0.525 193 S N 3.665 119.356 115.700 -0.014 0.000 2.592 193 S HA 0.576 5.046 4.470 -0.001 0.000 0.271 193 S C 0.275 174.838 174.600 -0.063 0.000 1.326 193 S CA -0.649 57.520 58.200 -0.051 0.000 1.024 193 S CB 1.455 64.674 63.200 0.032 0.000 0.921 193 S HN 0.584 nan 8.310 nan 0.000 0.527 194 R N 1.062 121.511 120.500 -0.086 0.000 2.837 194 R HA 0.603 4.943 4.340 -0.001 0.000 0.271 194 R C -2.760 173.505 176.300 -0.058 0.000 0.993 194 R CA -2.229 53.825 56.100 -0.077 0.000 0.931 194 R CB 1.450 31.686 30.300 -0.106 0.000 1.206 194 R HN 0.536 nan 8.270 nan 0.000 0.474 195 P HA 0.038 nan 4.420 nan 0.000 0.272 195 P C -0.863 176.412 177.300 -0.040 0.000 1.223 195 P CA 0.100 63.178 63.100 -0.035 0.000 0.784 195 P CB 0.587 32.270 31.700 -0.029 0.000 0.923 196 E N -0.148 120.033 120.200 -0.032 0.000 2.702 196 E HA -0.136 4.214 4.350 -0.001 0.000 0.292 196 E C -0.603 175.975 176.600 -0.038 0.000 0.987 196 E CA 0.239 56.620 56.400 -0.033 0.000 0.887 196 E CB -1.837 27.841 29.700 -0.036 0.000 1.417 196 E HN 0.563 nan 8.360 nan 0.000 0.403 197 D N -0.876 119.503 120.400 -0.035 0.000 2.708 197 D HA -0.183 4.457 4.640 -0.001 0.000 0.236 197 D C -0.037 176.227 176.300 -0.061 0.000 1.146 197 D CA 1.590 55.568 54.000 -0.036 0.000 0.662 197 D CB -0.407 40.379 40.800 -0.023 0.000 1.059 197 D HN 0.191 nan 8.370 nan 0.000 0.428 198 K N -0.721 119.628 120.400 -0.084 0.000 2.281 198 K HA 0.734 5.054 4.320 -0.001 0.000 0.242 198 K C -0.539 175.951 176.600 -0.182 0.000 0.971 198 K CA -0.779 55.430 56.287 -0.129 0.000 0.834 198 K CB 2.404 34.830 32.500 -0.123 0.000 1.181 198 K HN -0.099 nan 8.250 nan 0.000 0.435 199 V N 1.089 120.839 119.914 -0.274 0.000 2.789 199 V HA 0.440 4.559 4.120 -0.001 0.000 0.311 199 V C -0.801 175.015 176.094 -0.463 0.000 1.073 199 V CA -0.893 61.153 62.300 -0.423 0.000 0.921 199 V CB 2.382 33.847 31.823 -0.596 0.000 1.009 199 V HN 0.785 nan 8.190 nan 0.000 0.426 200 T N 5.777 120.062 114.554 -0.448 0.000 2.744 200 T HA 0.597 4.946 4.350 -0.001 0.000 0.291 200 T C -0.377 174.051 174.700 -0.452 0.000 0.957 200 T CA -0.113 61.768 62.100 -0.366 0.000 1.002 200 T CB 0.313 69.067 68.868 -0.189 0.000 0.919 200 T HN 0.331 nan 8.240 nan 0.000 0.468 201 L N 3.993 124.924 121.223 -0.486 0.000 2.296 201 L HA 0.601 4.941 4.340 -0.001 0.000 0.286 201 L C 0.346 177.130 176.870 -0.143 0.000 1.023 201 L CA -0.773 53.822 54.840 -0.409 0.000 0.812 201 L CB 1.490 43.155 42.059 -0.658 0.000 1.223 201 L HN 0.401 nan 8.230 nan 0.000 0.421 202 R N 2.789 123.344 120.500 0.091 0.000 2.439 202 R HA 0.437 4.776 4.340 -0.001 0.000 0.310 202 R C -1.368 175.100 176.300 0.281 0.000 0.955 202 R CA -0.441 55.749 56.100 0.150 0.000 0.853 202 R CB 1.708 31.919 30.300 -0.149 0.000 1.171 202 R HN 0.697 nan 8.270 nan 0.000 0.449 203 c N 6.370 125.168 118.600 0.331 0.000 2.273 203 c HA 0.561 5.131 4.570 -0.001 0.000 0.328 203 c C -0.983 173.100 174.090 -0.011 0.000 1.275 203 c CA -0.582 55.808 56.329 0.103 0.000 1.704 203 c CB -0.482 41.904 42.510 -0.208 0.000 2.326 203 c HN 0.883 nan 8.230 nan 0.000 0.517 204 W N 4.124 125.354 121.300 -0.117 0.000 2.551 204 W HA 0.627 5.286 4.660 -0.001 0.000 0.330 204 W C -0.077 176.440 176.519 -0.004 0.000 1.063 204 W CA -0.415 56.885 57.345 -0.075 0.000 1.222 204 W CB 1.508 30.731 29.460 -0.394 0.000 1.349 204 W HN 0.899 nan 8.180 nan 0.000 0.536 205 A N 4.497 127.557 122.820 0.400 0.000 2.335 205 A HA 0.868 5.187 4.320 -0.001 0.000 0.304 205 A C -1.281 176.646 177.584 0.571 0.000 1.118 205 A CA -0.588 51.659 52.037 0.350 0.000 0.757 205 A CB 0.496 19.589 19.000 0.155 0.000 1.188 205 A HN 0.667 nan 8.150 nan 0.000 0.460 206 L N 1.136 122.640 121.223 0.469 0.000 2.309 206 L HA 0.797 5.136 4.340 -0.001 0.000 0.261 206 L C 1.210 178.245 176.870 0.275 0.000 1.021 206 L CA -0.597 54.457 54.840 0.357 0.000 0.823 206 L CB 1.657 43.873 42.059 0.261 0.000 1.366 206 L HN 1.161 nan 8.230 nan 0.000 0.423 207 G N 1.232 110.086 108.800 0.090 0.000 2.283 207 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.280 207 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.280 207 G C -0.315 174.653 174.900 0.113 0.000 1.029 207 G CA 0.825 45.957 45.100 0.053 0.000 0.840 207 G HN 0.578 nan 8.290 nan 0.000 0.505 208 F N -1.960 118.062 119.950 0.119 0.000 2.497 208 F HA 0.892 5.419 4.527 -0.001 0.000 0.331 208 F C -0.254 175.758 175.800 0.353 0.000 1.060 208 F CA -2.811 55.231 58.000 0.069 0.000 0.989 208 F CB 1.324 40.125 39.000 -0.331 0.000 1.245 208 F HN 0.172 nan 8.300 nan 0.000 0.486 209 Y N 1.832 122.438 120.300 0.510 0.000 2.474 209 Y HA 0.408 4.957 4.550 -0.001 0.000 0.326 209 Y C -2.912 173.301 175.900 0.521 0.000 1.160 209 Y CA -2.156 56.250 58.100 0.510 0.000 1.056 209 Y CB 2.117 40.791 38.460 0.356 0.000 1.330 209 Y HN 0.549 nan 8.280 nan 0.000 0.447 210 P HA 0.140 nan 4.420 nan 0.000 0.275 210 P C -0.050 177.158 177.300 -0.153 0.000 1.270 210 P CA 0.647 63.303 63.100 -0.740 0.000 0.791 210 P CB 0.857 32.227 31.700 -0.550 0.000 1.089 211 A N -0.550 121.948 122.820 -0.536 0.000 2.015 211 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 211 A C 1.004 178.556 177.584 -0.054 0.000 1.163 211 A CA 1.140 52.852 52.037 -0.543 0.000 0.646 211 A CB -1.341 16.911 19.000 -1.247 0.000 0.806 211 A HN 0.606 nan 8.150 nan 0.000 0.448 212 D N -0.663 119.669 120.400 -0.114 0.000 2.458 212 D HA 0.406 5.045 4.640 -0.001 0.000 0.243 212 D C -0.409 175.877 176.300 -0.023 0.000 1.146 212 D CA 0.609 54.560 54.000 -0.081 0.000 0.877 212 D CB 0.250 40.972 40.800 -0.131 0.000 1.176 212 D HN 0.300 nan 8.370 nan 0.000 0.461 213 I N 1.563 122.110 120.570 -0.039 0.000 2.947 213 I HA 0.272 4.442 4.170 -0.001 0.000 0.301 213 I C -1.437 174.652 176.117 -0.046 0.000 1.453 213 I CA -0.394 60.867 61.300 -0.064 0.000 0.984 213 I CB 2.149 39.947 38.000 -0.336 0.000 1.333 213 I HN 0.279 nan 8.210 nan 0.000 0.475 214 T N 6.299 120.861 114.554 0.013 0.000 2.824 214 T HA 0.599 4.949 4.350 -0.001 0.000 0.282 214 T C -0.910 173.856 174.700 0.111 0.000 0.993 214 T CA -0.430 61.709 62.100 0.065 0.000 0.967 214 T CB 1.329 70.244 68.868 0.078 0.000 0.960 214 T HN 0.279 nan 8.240 nan 0.000 0.441 215 L N 3.792 125.045 121.223 0.051 0.000 2.381 215 L HA 0.721 5.060 4.340 -0.001 0.000 0.274 215 L C 0.173 177.071 176.870 0.046 0.000 0.988 215 L CA -0.745 54.101 54.840 0.010 0.000 0.824 215 L CB 2.042 44.077 42.059 -0.040 0.000 1.263 215 L HN 0.805 nan 8.230 nan 0.000 0.410 216 T N -1.855 112.730 114.554 0.052 0.000 2.896 216 T HA 0.564 4.913 4.350 -0.001 0.000 0.297 216 T C -1.411 173.337 174.700 0.081 0.000 1.108 216 T CA -0.695 61.477 62.100 0.121 0.000 1.004 216 T CB 1.636 70.615 68.868 0.185 0.000 1.159 216 T HN 0.400 nan 8.240 nan 0.000 0.499 217 W N 0.906 122.320 121.300 0.192 0.000 2.573 217 W HA 0.622 5.282 4.660 -0.001 0.000 0.326 217 W C 0.142 176.803 176.519 0.236 0.000 1.049 217 W CA -0.532 56.951 57.345 0.229 0.000 1.220 217 W CB 2.082 31.660 29.460 0.196 0.000 1.373 217 W HN 0.694 nan 8.180 nan 0.000 0.507 218 Q N 2.277 122.420 119.800 0.572 0.000 2.387 218 Q HA 0.696 5.036 4.340 -0.001 0.000 0.273 218 Q C -1.677 174.460 176.000 0.229 0.000 1.089 218 Q CA -1.400 54.610 55.803 0.345 0.000 0.824 218 Q CB 2.848 31.754 28.738 0.280 0.000 1.367 218 Q HN 0.380 nan 8.270 nan 0.000 0.443 219 L N 2.777 124.039 121.223 0.065 0.000 2.504 219 L HA 0.406 4.745 4.340 -0.001 0.000 0.265 219 L C -1.368 175.482 176.870 -0.034 0.000 0.975 219 L CA -0.059 54.706 54.840 -0.126 0.000 0.864 219 L CB 1.211 43.097 42.059 -0.289 0.000 1.212 219 L HN 0.676 nan 8.230 nan 0.000 0.416 220 N N 3.956 122.656 118.700 -0.000 0.000 2.758 220 N HA -0.187 4.553 4.740 -0.001 0.000 0.248 220 N C 0.934 176.458 175.510 0.024 0.000 1.076 220 N CA 1.273 54.337 53.050 0.023 0.000 0.696 220 N CB -1.293 37.205 38.487 0.018 0.000 0.979 220 N HN 1.349 nan 8.380 nan 0.000 0.550 221 G N -0.675 108.146 108.800 0.035 0.000 2.166 221 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 221 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 221 G C -0.235 174.669 174.900 0.008 0.000 0.986 221 G CA 0.959 46.070 45.100 0.018 0.000 0.683 221 G HN 0.655 nan 8.290 nan 0.000 0.527 222 E N 0.270 120.484 120.200 0.023 0.000 2.171 222 E HA 0.472 4.821 4.350 -0.001 0.000 0.271 222 E C -0.259 176.375 176.600 0.056 0.000 0.916 222 E CA -0.703 55.712 56.400 0.026 0.000 0.774 222 E CB 1.612 31.327 29.700 0.024 0.000 1.128 222 E HN 0.443 nan 8.360 nan 0.000 0.403 223 E N 2.397 122.626 120.200 0.048 0.000 2.316 223 E HA 0.092 4.442 4.350 -0.001 0.000 0.275 223 E C 0.016 176.680 176.600 0.105 0.000 1.029 223 E CA -0.063 56.388 56.400 0.085 0.000 0.871 223 E CB 0.746 30.476 29.700 0.049 0.000 1.022 223 E HN 0.415 nan 8.360 nan 0.000 0.418 224 L N 4.568 125.891 121.223 0.166 0.000 2.912 224 L HA 0.111 4.450 4.340 -0.001 0.000 0.240 224 L C 1.030 177.981 176.870 0.135 0.000 1.262 224 L CA -0.370 54.562 54.840 0.152 0.000 1.058 224 L CB -0.152 42.029 42.059 0.205 0.000 1.383 224 L HN 0.622 nan 8.230 nan 0.000 0.512 225 I N 0.375 121.011 120.570 0.110 0.000 2.479 225 I HA -0.341 3.828 4.170 -0.001 0.000 0.258 225 I C 2.596 178.750 176.117 0.061 0.000 1.165 225 I CA 1.471 62.823 61.300 0.085 0.000 1.422 225 I CB -0.475 37.555 38.000 0.051 0.000 1.087 225 I HN 0.522 nan 8.210 nan 0.000 0.441 226 Q N 0.676 120.508 119.800 0.053 0.000 1.969 226 Q HA -0.189 4.151 4.340 -0.001 0.000 0.198 226 Q C 0.625 176.644 176.000 0.031 0.000 0.978 226 Q CA 1.830 57.653 55.803 0.034 0.000 0.830 226 Q CB 0.002 28.757 28.738 0.028 0.000 0.896 226 Q HN 0.463 nan 8.270 nan 0.000 0.431 227 D N 0.480 120.900 120.400 0.034 0.000 2.413 227 D HA 0.124 4.763 4.640 -0.001 0.000 0.237 227 D C -0.317 175.990 176.300 0.013 0.000 1.171 227 D CA 0.176 54.184 54.000 0.014 0.000 0.839 227 D CB 0.063 40.865 40.800 0.003 0.000 0.950 227 D HN 0.204 nan 8.370 nan 0.000 0.499 228 M N 1.163 120.791 119.600 0.046 0.000 2.238 228 M HA 0.240 4.720 4.480 -0.001 0.000 0.350 228 M C -0.515 175.822 176.300 0.061 0.000 1.138 228 M CA -0.553 54.794 55.300 0.077 0.000 1.040 228 M CB 1.643 34.337 32.600 0.157 0.000 1.639 228 M HN -0.123 nan 8.290 nan 0.000 0.451 229 E N 5.601 125.852 120.200 0.085 0.000 2.212 229 E HA 0.798 5.147 4.350 -0.001 0.000 0.270 229 E C -1.623 174.985 176.600 0.013 0.000 0.956 229 E CA -0.777 55.664 56.400 0.068 0.000 0.825 229 E CB 1.505 31.288 29.700 0.139 0.000 1.167 229 E HN 0.756 nan 8.360 nan 0.000 0.400 230 L N 0.183 121.251 121.223 -0.258 0.000 2.999 230 L HA 0.676 5.015 4.340 -0.001 0.000 0.274 230 L C -1.426 174.953 176.870 -0.818 0.000 1.044 230 L CA -1.136 53.298 54.840 -0.676 0.000 0.943 230 L CB 1.105 42.967 42.059 -0.328 0.000 1.522 230 L HN 0.412 nan 8.230 nan 0.000 0.400 231 V N -2.367 116.950 119.914 -0.994 0.000 2.864 231 V HA 0.599 4.719 4.120 -0.001 0.000 0.314 231 V C -0.165 175.720 176.094 -0.349 0.000 1.073 231 V CA -0.683 61.233 62.300 -0.640 0.000 0.956 231 V CB 1.661 33.050 31.823 -0.723 0.000 1.023 231 V HN 0.885 nan 8.190 nan 0.000 0.435 232 E N 1.267 121.350 120.200 -0.195 0.000 2.415 232 E HA 0.204 4.554 4.350 -0.001 0.000 0.262 232 E C 0.052 176.624 176.600 -0.047 0.000 1.038 232 E CA -0.075 56.264 56.400 -0.101 0.000 0.921 232 E CB 0.519 30.182 29.700 -0.061 0.000 0.950 232 E HN 0.812 nan 8.360 nan 0.000 0.438 233 T N 3.293 117.853 114.554 0.010 0.000 2.946 233 T HA 0.038 4.387 4.350 -0.001 0.000 0.312 233 T C 0.230 175.023 174.700 0.155 0.000 1.066 233 T CA 0.413 62.585 62.100 0.120 0.000 1.138 233 T CB 0.113 69.064 68.868 0.138 0.000 1.014 233 T HN 0.453 nan 8.240 nan 0.000 0.544 234 R N 2.457 123.102 120.500 0.241 0.000 2.698 234 R HA 0.535 4.874 4.340 -0.001 0.000 0.275 234 R C -3.315 173.139 176.300 0.258 0.000 1.001 234 R CA -2.413 53.831 56.100 0.240 0.000 0.896 234 R CB 1.376 31.759 30.300 0.139 0.000 1.218 234 R HN 0.287 nan 8.270 nan 0.000 0.462 235 P HA 0.053 nan 4.420 nan 0.000 0.271 235 P C -0.266 176.933 177.300 -0.167 0.000 1.216 235 P CA -0.151 62.785 63.100 -0.274 0.000 0.776 235 P CB 1.455 33.037 31.700 -0.197 0.000 0.881 236 A N 2.247 124.919 122.820 -0.247 0.000 2.423 236 A HA 0.493 4.812 4.320 -0.001 0.000 0.246 236 A C 1.485 179.005 177.584 -0.107 0.000 1.278 236 A CA 0.413 52.378 52.037 -0.120 0.000 0.903 236 A CB -0.945 17.994 19.000 -0.103 0.000 0.997 236 A HN 0.691 nan 8.150 nan 0.000 0.510 237 G N 0.661 109.382 108.800 -0.131 0.000 2.199 237 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.254 237 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.254 237 G C 0.240 175.083 174.900 -0.095 0.000 0.982 237 G CA 0.715 45.759 45.100 -0.094 0.000 0.632 237 G HN 0.921 nan 8.290 nan 0.000 0.529 238 D N -1.124 119.205 120.400 -0.118 0.000 2.620 238 D HA 0.445 5.085 4.640 -0.001 0.000 0.260 238 D C 1.474 177.708 176.300 -0.111 0.000 1.367 238 D CA 0.551 54.495 54.000 -0.094 0.000 0.805 238 D CB -0.295 40.463 40.800 -0.070 0.000 1.096 238 D HN 1.549 nan 8.370 nan 0.000 0.488 239 G N 0.229 108.932 108.800 -0.163 0.000 2.175 239 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.244 239 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.244 239 G C 0.450 175.241 174.900 -0.183 0.000 0.982 239 G CA 0.477 45.483 45.100 -0.156 0.000 0.641 239 G HN 0.859 nan 8.290 nan 0.000 0.527 240 T N -1.748 112.647 114.554 -0.265 0.000 2.938 240 T HA 0.848 5.198 4.350 -0.001 0.000 0.285 240 T C -0.279 174.069 174.700 -0.587 0.000 1.028 240 T CA -0.876 61.116 62.100 -0.180 0.000 1.005 240 T CB 2.346 71.172 68.868 -0.070 0.000 1.157 240 T HN 0.467 nan 8.240 nan 0.000 0.550 241 F N 0.104 119.822 119.950 -0.386 0.000 2.640 241 F HA 0.695 5.222 4.527 -0.001 0.000 0.324 241 F C 0.104 175.366 175.800 -0.896 0.000 1.077 241 F CA -0.921 56.757 58.000 -0.537 0.000 0.965 241 F CB 2.228 40.954 39.000 -0.457 0.000 1.351 241 F HN 0.934 nan 8.300 nan 0.000 0.487 242 Q N 0.532 120.245 119.800 -0.146 0.000 2.565 242 Q HA 0.755 5.094 4.340 -0.001 0.000 0.294 242 Q C -1.869 174.383 176.000 0.419 0.000 1.005 242 Q CA -1.201 54.713 55.803 0.185 0.000 0.771 242 Q CB 3.610 32.516 28.738 0.280 0.000 1.486 242 Q HN 0.649 nan 8.270 nan 0.000 0.422 243 K N 0.379 121.076 120.400 0.495 0.000 2.625 243 K HA 0.469 4.788 4.320 -0.001 0.000 0.284 243 K C -2.084 174.634 176.600 0.197 0.000 0.984 243 K CA -0.593 55.849 56.287 0.258 0.000 0.865 243 K CB 1.795 34.438 32.500 0.237 0.000 1.468 243 K HN 0.836 nan 8.250 nan 0.000 0.407 244 W N 0.827 122.035 121.300 -0.154 0.000 3.167 244 W HA 0.813 5.472 4.660 -0.001 0.000 0.324 244 W C -2.036 174.354 176.519 -0.216 0.000 1.230 244 W CA -0.990 56.122 57.345 -0.388 0.000 1.184 244 W CB 1.382 30.163 29.460 -1.131 0.000 1.414 244 W HN 0.702 nan 8.180 nan 0.000 0.551 245 A N 2.352 125.361 122.820 0.314 0.000 2.398 245 A HA 0.742 5.062 4.320 -0.001 0.000 0.301 245 A C -0.758 177.218 177.584 0.654 0.000 1.041 245 A CA -0.430 51.822 52.037 0.358 0.000 0.711 245 A CB 1.645 20.776 19.000 0.218 0.000 1.240 245 A HN 0.929 nan 8.150 nan 0.000 0.420 246 S N 0.399 116.427 115.700 0.547 0.000 2.634 246 S HA 0.881 5.351 4.470 -0.001 0.000 0.296 246 S C -0.936 173.624 174.600 -0.067 0.000 1.104 246 S CA -0.670 57.688 58.200 0.264 0.000 0.920 246 S CB 1.646 64.935 63.200 0.149 0.000 1.111 246 S HN 2.029 nan 8.310 nan 0.000 0.493 247 V N 0.919 120.553 119.914 -0.465 0.000 3.012 247 V HA 0.638 4.757 4.120 -0.001 0.000 0.307 247 V C -1.508 174.281 176.094 -0.508 0.000 1.166 247 V CA -0.671 61.331 62.300 -0.497 0.000 0.974 247 V CB 2.194 33.580 31.823 -0.728 0.000 1.040 247 V HN 0.959 nan 8.190 nan 0.000 0.428 248 V N 6.627 126.325 119.914 -0.360 0.000 2.364 248 V HA 0.569 4.689 4.120 -0.001 0.000 0.272 248 V C 0.073 175.929 176.094 -0.397 0.000 1.036 248 V CA 0.043 62.138 62.300 -0.341 0.000 0.880 248 V CB 1.344 33.041 31.823 -0.211 0.000 0.991 248 V HN 0.914 nan 8.190 nan 0.000 0.460 249 V N 4.259 123.871 119.914 -0.503 0.000 2.960 249 V HA 0.790 4.909 4.120 -0.001 0.000 0.315 249 V C -2.624 173.292 176.094 -0.298 0.000 1.087 249 V CA -2.723 59.262 62.300 -0.526 0.000 0.982 249 V CB 2.282 33.475 31.823 -1.049 0.000 1.039 249 V HN 0.646 nan 8.190 nan 0.000 0.437 250 P HA 0.175 nan 4.420 nan 0.000 0.271 250 P C -0.371 176.882 177.300 -0.079 0.000 1.216 250 P CA -0.198 62.844 63.100 -0.097 0.000 0.771 250 P CB 1.126 32.797 31.700 -0.048 0.000 0.864 251 L N 3.539 124.722 121.223 -0.066 0.000 2.525 251 L HA 0.234 4.573 4.340 -0.001 0.000 0.278 251 L C 1.493 178.378 176.870 0.026 0.000 1.218 251 L CA 2.207 57.033 54.840 -0.023 0.000 0.878 251 L CB -0.899 41.153 42.059 -0.013 0.000 1.127 251 L HN 0.862 nan 8.230 nan 0.000 0.492 252 G N 3.031 111.879 108.800 0.080 0.000 2.241 252 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 252 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 252 G C 0.801 175.796 174.900 0.158 0.000 0.998 252 G CA 0.324 45.493 45.100 0.116 0.000 0.621 252 G HN 0.557 nan 8.290 nan 0.000 0.519 253 K N 0.493 120.974 120.400 0.136 0.000 2.514 253 K HA 0.341 4.660 4.320 -0.001 0.000 0.207 253 K C 1.381 178.224 176.600 0.404 0.000 1.035 253 K CA 0.252 56.654 56.287 0.192 0.000 1.113 253 K CB 0.740 33.237 32.500 -0.004 0.000 0.846 253 K HN 0.459 nan 8.250 nan 0.000 0.491 254 E N 0.836 121.239 120.200 0.339 0.000 2.153 254 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 254 E C 1.247 178.159 176.600 0.520 0.000 0.988 254 E CA 1.190 57.811 56.400 0.367 0.000 0.811 254 E CB 0.005 29.904 29.700 0.332 0.000 0.746 254 E HN 0.286 nan 8.360 nan 0.000 0.466 255 Q N -0.805 119.282 119.800 0.478 0.000 2.515 255 Q HA -0.079 4.260 4.340 -0.001 0.000 0.212 255 Q C 0.569 176.706 176.000 0.228 0.000 0.970 255 Q CA 0.883 56.876 55.803 0.318 0.000 0.941 255 Q CB -0.328 28.505 28.738 0.158 0.000 0.998 255 Q HN 0.399 nan 8.270 nan 0.000 0.518 256 Y N -1.228 119.209 120.300 0.227 0.000 2.482 256 Y HA 0.189 4.739 4.550 -0.001 0.000 0.270 256 Y C -0.245 175.624 175.900 -0.052 0.000 1.152 256 Y CA -0.681 57.449 58.100 0.051 0.000 1.292 256 Y CB 0.291 38.712 38.460 -0.064 0.000 1.070 256 Y HN 0.014 nan 8.280 nan 0.000 0.528 257 Y N 0.215 120.716 120.300 0.334 0.000 2.360 257 Y HA 0.483 5.033 4.550 -0.001 0.000 0.337 257 Y C 0.475 176.660 175.900 0.475 0.000 1.039 257 Y CA -1.522 56.807 58.100 0.382 0.000 1.109 257 Y CB 1.368 39.989 38.460 0.268 0.000 1.201 257 Y HN -0.171 nan 8.280 nan 0.000 0.458 258 T N -0.667 114.222 114.554 0.558 0.000 2.861 258 T HA 0.458 4.807 4.350 -0.001 0.000 0.287 258 T C -0.855 173.794 174.700 -0.086 0.000 1.003 258 T CA -0.848 61.379 62.100 0.211 0.000 0.977 258 T CB 1.097 69.987 68.868 0.036 0.000 0.996 258 T HN 0.785 nan 8.240 nan 0.000 0.448 259 c N 4.339 122.582 118.600 -0.594 0.000 2.350 259 c HA 0.589 5.159 4.570 -0.001 0.000 0.348 259 c C -0.311 173.342 174.090 -0.728 0.000 1.260 259 c CA -0.312 55.452 56.329 -0.942 0.000 1.966 259 c CB -0.806 41.030 42.510 -1.124 0.000 2.380 259 c HN 0.989 nan 8.230 nan 0.000 0.535 260 H N 4.030 122.894 119.070 -0.343 0.000 2.529 260 H HA 0.528 5.084 4.556 -0.001 0.000 0.348 260 H C -0.895 174.207 175.328 -0.376 0.000 1.079 260 H CA -0.334 55.519 56.048 -0.325 0.000 1.198 260 H CB 1.879 31.523 29.762 -0.196 0.000 1.521 260 H HN 0.510 nan 8.280 nan 0.000 0.514 261 V N 4.772 124.440 119.914 -0.411 0.000 2.444 261 V HA 0.228 4.348 4.120 -0.001 0.000 0.294 261 V C -0.997 174.838 176.094 -0.432 0.000 1.022 261 V CA -0.813 61.298 62.300 -0.316 0.000 0.850 261 V CB 0.783 32.476 31.823 -0.218 0.000 0.992 261 V HN 0.578 nan 8.190 nan 0.000 0.426 262 Y N 3.505 123.784 120.300 -0.036 0.000 2.364 262 Y HA 0.805 5.354 4.550 -0.001 0.000 0.340 262 Y C -0.011 175.892 175.900 0.005 0.000 0.975 262 Y CA -0.579 57.513 58.100 -0.015 0.000 1.089 262 Y CB 1.801 40.244 38.460 -0.028 0.000 1.192 262 Y HN 0.820 nan 8.280 nan 0.000 0.454 263 H N -0.157 118.927 119.070 0.024 0.000 3.037 263 H HA 0.236 4.791 4.556 -0.001 0.000 0.336 263 H C 0.001 175.331 175.328 0.005 0.000 1.323 263 H CA -0.659 55.366 56.048 -0.038 0.000 1.159 263 H CB 1.622 31.314 29.762 -0.116 0.000 1.882 263 H HN 0.704 nan 8.280 nan 0.000 0.535 264 Q N 1.770 121.255 119.800 -0.526 0.000 2.291 264 Q HA -0.024 4.315 4.340 -0.001 0.000 0.206 264 Q C 1.394 177.392 176.000 -0.003 0.000 0.976 264 Q CA 1.289 56.947 55.803 -0.240 0.000 0.875 264 Q CB 0.190 28.750 28.738 -0.297 0.000 0.927 264 Q HN 0.744 nan 8.270 nan 0.000 0.450 265 G N 0.054 109.009 108.800 0.257 0.000 2.985 265 G HA2 0.190 4.149 3.960 -0.001 0.000 0.209 265 G HA3 0.190 4.149 3.960 -0.001 0.000 0.209 265 G C 0.234 175.251 174.900 0.196 0.000 1.165 265 G CA -0.186 45.097 45.100 0.305 0.000 0.776 265 G HN 0.084 nan 8.290 nan 0.000 0.541 266 L N 0.843 122.161 121.223 0.158 0.000 2.356 266 L HA 0.295 4.635 4.340 -0.001 0.000 0.264 266 L C -1.668 175.238 176.870 0.061 0.000 1.029 266 L CA -1.721 53.171 54.840 0.087 0.000 0.897 266 L CB 2.301 44.395 42.059 0.059 0.000 1.256 266 L HN -0.110 nan 8.230 nan 0.000 0.444 267 P HA -0.150 nan 4.420 nan 0.000 0.218 267 P C 0.009 177.331 177.300 0.036 0.000 1.146 267 P CA 1.224 64.348 63.100 0.040 0.000 0.813 267 P CB 0.318 32.039 31.700 0.035 0.000 0.778 268 E N -0.688 119.528 120.200 0.026 0.000 2.224 268 E HA 0.266 4.616 4.350 -0.001 0.000 0.265 268 E C -2.506 174.085 176.600 -0.015 0.000 0.878 268 E CA -2.887 53.523 56.400 0.015 0.000 0.759 268 E CB 1.200 30.905 29.700 0.008 0.000 1.164 268 E HN -0.020 nan 8.360 nan 0.000 0.414 269 P HA 0.002 nan 4.420 nan 0.000 0.267 269 P C -0.441 176.747 177.300 -0.186 0.000 1.200 269 P CA 0.044 63.030 63.100 -0.190 0.000 0.772 269 P CB 0.722 32.174 31.700 -0.413 0.000 0.855 270 L N 1.806 122.894 121.223 -0.226 0.000 2.418 270 L HA 0.351 4.691 4.340 -0.001 0.000 0.265 270 L C 0.824 177.539 176.870 -0.259 0.000 1.143 270 L CA 0.164 54.893 54.840 -0.185 0.000 0.809 270 L CB 0.509 42.477 42.059 -0.152 0.000 1.124 270 L HN 0.370 nan 8.230 nan 0.000 0.456 271 T N 3.478 117.893 114.554 -0.232 0.000 2.949 271 T HA 0.637 4.987 4.350 -0.001 0.000 0.300 271 T C -0.739 173.815 174.700 -0.244 0.000 0.988 271 T CA -0.457 61.430 62.100 -0.354 0.000 0.993 271 T CB 1.219 69.941 68.868 -0.243 0.000 0.984 271 T HN 0.117 nan 8.240 nan 0.000 0.442 272 L N 3.065 124.121 121.223 -0.278 0.000 2.333 272 L HA 0.840 5.179 4.340 -0.001 0.000 0.263 272 L C 0.042 176.875 176.870 -0.061 0.000 1.014 272 L CA -1.022 53.739 54.840 -0.131 0.000 0.820 272 L CB 1.840 43.844 42.059 -0.092 0.000 1.352 272 L HN 0.666 nan 8.230 nan 0.000 0.421 273 R N -0.841 119.701 120.500 0.070 0.000 2.799 273 R HA 0.606 4.946 4.340 -0.001 0.000 0.270 273 R C -1.425 175.051 176.300 0.293 0.000 1.010 273 R CA -0.887 55.349 56.100 0.226 0.000 0.916 273 R CB 1.070 31.480 30.300 0.183 0.000 1.228 273 R HN 0.504 nan 8.270 nan 0.000 0.469 274 W N 0.000 121.428 121.300 0.214 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.001 0.000 0.303 274 W CA 0.000 57.451 57.345 0.177 0.000 1.226 274 W CB 0.000 29.588 29.460 0.213 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535