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 1vs1_1_A DATA FIRST_RESID 7 DATA SEQUENCE VAGFKGVKLA LKSEERRETV VEVEGVRIGG GSKAVIAGPC SVESWEQVRE DATA SEQUENCE AALAVKEAGA HMLRGGAFKP RTSPYSFQGL GLEGLKLLRR AGDEAGLPVV DATA SEQUENCE TEVLDPRHVE TVSRYADMLQ IGARNMQNFP LLREVGRSGK PVLLKRGFGN DATA SEQUENCE TVEELLAAAE YILLEGNWQV VLVERGIRTF EPSTRFTLDV AAVAVLKEAT DATA SEQUENCE HLPVIVDPSH PAGRRSLVPA LAKAGLAAGA DGLIVEVHPN PEEALSDAKQ DATA SEQUENCE QLTPGEFARL MGELRWHRLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.050 176.094 -0.074 0.000 1.182 7 V CA 0.000 62.264 62.300 -0.060 0.000 1.235 7 V CB 0.000 31.774 31.823 -0.082 0.000 1.184 8 A N 2.706 125.475 122.820 -0.085 0.000 3.415 8 A HA 0.744 5.065 4.320 0.002 0.000 0.244 8 A C 0.296 177.784 177.584 -0.160 0.000 0.988 8 A CA 0.292 52.274 52.037 -0.091 0.000 0.991 8 A CB 0.550 19.589 19.000 0.065 0.000 1.240 8 A HN 1.503 nan 8.150 nan 0.000 0.541 9 G N 0.599 109.182 108.800 -0.362 0.000 3.565 9 G HA2 0.539 4.500 3.960 0.002 0.000 0.346 9 G HA3 0.539 4.500 3.960 0.002 0.000 0.346 9 G C -0.547 174.133 174.900 -0.365 0.000 1.363 9 G CA -0.353 44.600 45.100 -0.245 0.000 1.134 9 G HN 0.248 nan 8.290 nan 0.000 0.471 10 F N 1.789 121.746 119.950 0.012 0.000 2.399 10 F HA 0.400 4.929 4.527 0.002 0.000 0.342 10 F C 1.116 176.921 175.800 0.008 0.000 1.106 10 F CA -0.436 57.570 58.000 0.011 0.000 1.196 10 F CB 1.432 40.438 39.000 0.010 0.000 1.163 10 F HN 0.246 nan 8.300 nan 0.000 0.547 11 K N 0.797 121.294 120.400 0.162 0.000 2.208 11 K HA 0.725 5.046 4.320 0.002 0.000 0.247 11 K C 0.479 177.124 176.600 0.075 0.000 0.953 11 K CA -0.653 55.687 56.287 0.088 0.000 0.837 11 K CB 1.837 34.362 32.500 0.042 0.000 1.131 11 K HN 0.804 nan 8.250 nan 0.000 0.431 12 G N -0.259 108.564 108.800 0.039 0.000 2.141 12 G HA2 -0.237 3.725 3.960 0.002 0.000 0.242 12 G HA3 -0.237 3.725 3.960 0.002 0.000 0.242 12 G C -0.254 174.645 174.900 -0.003 0.000 0.982 12 G CA 0.169 45.273 45.100 0.007 0.000 0.662 12 G HN 1.001 nan 8.290 nan 0.000 0.527 13 V N -3.014 116.916 119.914 0.028 0.000 2.760 13 V HA 0.919 5.040 4.120 0.002 0.000 0.309 13 V C 0.308 176.426 176.094 0.041 0.000 1.077 13 V CA 0.008 62.321 62.300 0.020 0.000 0.910 13 V CB 1.836 33.673 31.823 0.024 0.000 1.008 13 V HN 0.172 nan 8.190 nan 0.000 0.424 14 K N 2.965 123.385 120.400 0.034 0.000 2.642 14 K HA 0.434 4.756 4.320 0.002 0.000 0.214 14 K C 1.571 178.238 176.600 0.111 0.000 1.451 14 K CA 0.411 56.736 56.287 0.063 0.000 0.917 14 K CB 0.180 32.705 32.500 0.042 0.000 1.779 14 K HN 0.614 nan 8.250 nan 0.000 0.447 15 L N 1.631 122.920 121.223 0.110 0.000 2.127 15 L HA -0.120 4.221 4.340 0.002 0.000 0.211 15 L C 2.436 179.508 176.870 0.336 0.000 1.089 15 L CA 1.347 56.317 54.840 0.218 0.000 0.757 15 L CB -0.516 41.591 42.059 0.079 0.000 0.899 15 L HN 0.285 nan 8.230 nan 0.000 0.434 16 A N -0.262 122.644 122.820 0.143 0.000 2.067 16 A HA 0.078 4.400 4.320 0.002 0.000 0.217 16 A C 1.236 178.833 177.584 0.023 0.000 1.156 16 A CA 0.232 52.284 52.037 0.024 0.000 0.683 16 A CB -0.343 18.607 19.000 -0.083 0.000 0.808 16 A HN 0.239 nan 8.150 nan 0.000 0.455 17 L N 0.681 121.994 121.223 0.150 0.000 2.416 17 L HA 0.110 4.452 4.340 0.002 0.000 0.272 17 L C 0.694 177.743 176.870 0.299 0.000 1.161 17 L CA -0.329 54.612 54.840 0.169 0.000 0.845 17 L CB 0.473 42.620 42.059 0.148 0.000 1.119 17 L HN 0.242 nan 8.230 nan 0.000 0.464 18 K N 2.024 122.566 120.400 0.237 0.000 2.524 18 K HA 0.071 4.392 4.320 0.002 0.000 0.279 18 K C 0.080 176.769 176.600 0.147 0.000 0.993 18 K CA 0.181 56.603 56.287 0.225 0.000 1.030 18 K CB 0.535 33.123 32.500 0.147 0.000 0.891 18 K HN 0.837 nan 8.250 nan 0.000 0.488 19 S N 1.804 117.564 115.700 0.100 0.000 2.880 19 S HA 0.233 4.704 4.470 0.002 0.000 0.308 19 S C 0.277 174.891 174.600 0.023 0.000 1.195 19 S CA -0.760 57.473 58.200 0.054 0.000 0.866 19 S CB 0.881 64.108 63.200 0.045 0.000 1.254 19 S HN 0.564 nan 8.310 nan 0.000 0.571 20 E N 1.294 121.499 120.200 0.008 0.000 2.072 20 E HA -0.008 4.344 4.350 0.002 0.000 0.190 20 E C 1.701 178.286 176.600 -0.025 0.000 0.982 20 E CA 1.399 57.797 56.400 -0.004 0.000 0.803 20 E CB -0.610 29.087 29.700 -0.003 0.000 0.755 20 E HN 0.846 nan 8.360 nan 0.000 0.453 21 E N 1.024 121.201 120.200 -0.040 0.000 2.204 21 E HA -0.114 4.237 4.350 0.002 0.000 0.194 21 E C 0.389 176.923 176.600 -0.111 0.000 0.989 21 E CA 0.711 57.067 56.400 -0.073 0.000 0.824 21 E CB 0.230 29.882 29.700 -0.080 0.000 0.756 21 E HN -0.028 nan 8.360 nan 0.000 0.477 22 R N 0.181 120.614 120.500 -0.111 0.000 2.576 22 R HA 0.323 4.665 4.340 0.002 0.000 0.283 22 R C 0.240 176.498 176.300 -0.070 0.000 1.493 22 R CA -0.326 55.663 56.100 -0.186 0.000 1.170 22 R CB 0.783 30.840 30.300 -0.405 0.000 1.189 22 R HN 0.032 nan 8.270 nan 0.000 0.542 23 R N 0.461 120.953 120.500 -0.012 0.000 2.128 23 R HA 0.150 4.491 4.340 0.002 0.000 0.211 23 R C -0.148 176.215 176.300 0.104 0.000 1.067 23 R CA 0.779 56.911 56.100 0.053 0.000 1.010 23 R CB 0.687 31.004 30.300 0.027 0.000 0.922 23 R HN 0.366 nan 8.270 nan 0.000 0.457 24 E N 0.454 120.704 120.200 0.083 0.000 2.313 24 E HA 0.169 4.520 4.350 0.002 0.000 0.280 24 E C -1.511 175.148 176.600 0.099 0.000 0.898 24 E CA -0.180 56.281 56.400 0.102 0.000 0.803 24 E CB 2.496 32.231 29.700 0.058 0.000 1.286 24 E HN -0.071 nan 8.360 nan 0.000 0.401 25 T N 1.810 116.466 114.554 0.171 0.000 2.806 25 T HA 0.278 4.629 4.350 0.002 0.000 0.290 25 T C -0.055 174.706 174.700 0.101 0.000 0.966 25 T CA -0.361 61.835 62.100 0.161 0.000 1.060 25 T CB 1.053 70.106 68.868 0.309 0.000 0.927 25 T HN 0.074 nan 8.240 nan 0.000 0.485 26 V N 4.550 124.506 119.914 0.069 0.000 2.347 26 V HA 0.309 4.430 4.120 0.002 0.000 0.280 26 V C 0.057 176.184 176.094 0.056 0.000 1.021 26 V CA -0.725 61.604 62.300 0.049 0.000 0.847 26 V CB 1.569 33.408 31.823 0.027 0.000 0.990 26 V HN 0.673 nan 8.190 nan 0.000 0.444 27 V N 5.107 125.053 119.914 0.053 0.000 2.383 27 V HA 0.370 4.491 4.120 0.002 0.000 0.275 27 V C 0.177 176.294 176.094 0.038 0.000 1.036 27 V CA -0.312 62.021 62.300 0.056 0.000 0.889 27 V CB 1.421 33.278 31.823 0.057 0.000 0.985 27 V HN 0.916 nan 8.190 nan 0.000 0.459 28 E N 3.721 123.945 120.200 0.039 0.000 2.187 28 E HA 0.655 5.006 4.350 0.002 0.000 0.268 28 E C -1.726 174.895 176.600 0.035 0.000 0.896 28 E CA -0.523 55.895 56.400 0.030 0.000 0.766 28 E CB 2.149 31.865 29.700 0.026 0.000 1.142 28 E HN 0.465 nan 8.360 nan 0.000 0.408 29 V N 4.961 124.895 119.914 0.034 0.000 2.398 29 V HA 0.146 4.268 4.120 0.002 0.000 0.282 29 V C -0.506 175.612 176.094 0.040 0.000 1.014 29 V CA -0.719 61.604 62.300 0.038 0.000 0.838 29 V CB 1.328 33.176 31.823 0.042 0.000 1.018 29 V HN 0.808 nan 8.190 nan 0.000 0.432 30 E N 3.638 123.860 120.200 0.037 0.000 2.269 30 E HA -0.278 4.074 4.350 0.002 0.000 0.223 30 E C 1.346 177.969 176.600 0.039 0.000 1.244 30 E CA 1.395 57.818 56.400 0.037 0.000 0.713 30 E CB -1.284 28.441 29.700 0.042 0.000 1.178 30 E HN 1.572 nan 8.360 nan 0.000 0.370 31 G N -2.290 106.531 108.800 0.034 0.000 2.258 31 G HA2 -0.361 3.601 3.960 0.002 0.000 0.233 31 G HA3 -0.361 3.601 3.960 0.002 0.000 0.233 31 G C 0.397 175.317 174.900 0.034 0.000 1.006 31 G CA 0.005 45.126 45.100 0.034 0.000 0.620 31 G HN 0.413 nan 8.290 nan 0.000 0.511 32 V N 3.341 123.278 119.914 0.038 0.000 2.488 32 V HA 0.473 4.595 4.120 0.002 0.000 0.277 32 V C 0.692 176.785 176.094 -0.001 0.000 1.046 32 V CA -0.244 62.070 62.300 0.023 0.000 0.986 32 V CB 1.194 33.045 31.823 0.047 0.000 0.989 32 V HN 0.362 nan 8.190 nan 0.000 0.475 33 R N 5.671 126.152 120.500 -0.031 0.000 2.338 33 R HA 0.635 4.976 4.340 0.002 0.000 0.317 33 R C -1.076 175.198 176.300 -0.043 0.000 0.968 33 R CA -0.528 55.558 56.100 -0.024 0.000 0.849 33 R CB 1.855 32.143 30.300 -0.019 0.000 1.128 33 R HN 0.578 nan 8.270 nan 0.000 0.448 34 I N 1.572 122.132 120.570 -0.016 0.000 2.410 34 I HA 0.481 4.652 4.170 0.002 0.000 0.286 34 I C 0.475 176.594 176.117 0.004 0.000 1.009 34 I CA -0.311 60.980 61.300 -0.015 0.000 1.111 34 I CB 1.974 39.974 38.000 -0.001 0.000 1.262 34 I HN 0.838 nan 8.210 nan 0.000 0.443 35 G N 3.285 112.084 108.800 -0.000 0.000 2.603 35 G HA2 0.296 4.257 3.960 0.002 0.000 0.686 35 G HA3 0.296 4.257 3.960 0.002 0.000 0.686 35 G C 0.406 175.313 174.900 0.012 0.000 1.286 35 G CA -0.262 44.846 45.100 0.014 0.000 0.871 35 G HN 1.429 nan 8.290 nan 0.000 0.568 36 G N -1.267 107.545 108.800 0.019 0.000 2.233 36 G HA2 0.334 4.295 3.960 0.002 0.000 0.270 36 G HA3 0.334 4.295 3.960 0.002 0.000 0.270 36 G C 1.870 176.775 174.900 0.008 0.000 1.011 36 G CA 1.362 46.472 45.100 0.016 0.000 0.762 36 G HN 3.105 nan 8.290 nan 0.000 0.511 37 G N -2.477 106.326 108.800 0.005 0.000 2.316 37 G HA2 0.008 3.969 3.960 0.002 0.000 0.203 37 G HA3 0.008 3.969 3.960 0.002 0.000 0.203 37 G C 0.413 175.310 174.900 -0.006 0.000 0.999 37 G CA 0.443 45.544 45.100 0.002 0.000 0.649 37 G HN 1.587 nan 8.290 nan 0.000 0.489 38 S N 1.096 116.787 115.700 -0.014 0.000 2.499 38 S HA 0.589 5.060 4.470 0.002 0.000 0.275 38 S C -0.025 174.544 174.600 -0.052 0.000 1.257 38 S CA 0.118 58.295 58.200 -0.038 0.000 1.050 38 S CB 1.463 64.635 63.200 -0.047 0.000 0.937 38 S HN 0.344 nan 8.310 nan 0.000 0.490 39 K N 2.507 122.864 120.400 -0.071 0.000 2.339 39 K HA 0.607 4.928 4.320 0.002 0.000 0.264 39 K C -0.546 175.956 176.600 -0.163 0.000 0.986 39 K CA -0.119 56.132 56.287 -0.061 0.000 0.866 39 K CB 1.487 33.987 32.500 0.000 0.000 1.103 39 K HN 0.631 nan 8.250 nan 0.000 0.441 40 A N 2.687 125.429 122.820 -0.130 0.000 2.304 40 A HA 0.583 4.904 4.320 0.002 0.000 0.323 40 A C -0.807 176.848 177.584 0.119 0.000 1.195 40 A CA -0.705 51.230 52.037 -0.171 0.000 0.826 40 A CB 0.886 19.809 19.000 -0.129 0.000 1.184 40 A HN 0.449 nan 8.150 nan 0.000 0.496 41 V N 4.387 124.545 119.914 0.408 0.000 2.347 41 V HA 0.303 4.424 4.120 0.002 0.000 0.280 41 V C -0.126 176.138 176.094 0.284 0.000 1.021 41 V CA -0.122 62.381 62.300 0.339 0.000 0.847 41 V CB 0.872 32.918 31.823 0.371 0.000 0.990 41 V HN 0.711 nan 8.190 nan 0.000 0.444 42 I N 4.436 125.109 120.570 0.172 0.000 2.353 42 I HA 0.798 4.969 4.170 0.002 0.000 0.293 42 I C 0.359 176.498 176.117 0.036 0.000 0.992 42 I CA -0.135 61.227 61.300 0.104 0.000 1.268 42 I CB 1.477 39.522 38.000 0.075 0.000 1.387 42 I HN 0.701 nan 8.210 nan 0.000 0.478 43 A N 4.288 127.083 122.820 -0.042 0.000 2.587 43 A HA 1.004 5.325 4.320 0.002 0.000 0.293 43 A C -0.336 177.133 177.584 -0.191 0.000 1.087 43 A CA -0.117 51.781 52.037 -0.232 0.000 0.692 43 A CB 1.959 20.573 19.000 -0.644 0.000 1.291 43 A HN 1.042 nan 8.150 nan 0.000 0.407 44 G N -0.397 108.268 108.800 -0.226 0.000 2.362 44 G HA2 0.454 4.415 3.960 0.002 0.000 0.288 44 G HA3 0.454 4.415 3.960 0.002 0.000 0.288 44 G C -3.585 171.255 174.900 -0.101 0.000 1.305 44 G CA -0.119 44.889 45.100 -0.153 0.000 0.910 44 G HN 0.769 nan 8.290 nan 0.000 0.518 45 P HA 0.320 nan 4.420 nan 0.000 0.276 45 P C 1.312 178.643 177.300 0.052 0.000 1.244 45 P CA 0.037 63.142 63.100 0.008 0.000 0.801 45 P CB 1.561 33.251 31.700 -0.018 0.000 1.006 46 C N 1.777 121.132 119.300 0.092 0.000 2.388 46 C HA -0.061 4.400 4.460 0.002 0.000 0.277 46 C C 1.271 176.340 174.990 0.132 0.000 1.210 46 C CA 1.911 60.998 59.018 0.115 0.000 1.743 46 C CB -1.329 26.482 27.740 0.118 0.000 2.047 46 C HN 0.773 nan 8.230 nan 0.000 0.458 47 S N -0.642 115.151 115.700 0.155 0.000 2.568 47 S HA 0.655 5.126 4.470 0.002 0.000 0.293 47 S C -1.015 173.666 174.600 0.135 0.000 1.089 47 S CA -0.683 57.621 58.200 0.174 0.000 0.945 47 S CB 1.545 64.928 63.200 0.306 0.000 1.077 47 S HN 0.301 nan 8.310 nan 0.000 0.485 48 V N 2.806 122.785 119.914 0.108 0.000 2.479 48 V HA 0.193 4.315 4.120 0.002 0.000 0.281 48 V C 0.766 176.926 176.094 0.111 0.000 1.031 48 V CA 0.353 62.694 62.300 0.068 0.000 1.038 48 V CB 0.091 31.936 31.823 0.038 0.000 0.981 48 V HN 1.087 nan 8.190 nan 0.000 0.478 49 E N 2.539 122.763 120.200 0.040 0.000 2.391 49 E HA 0.196 4.548 4.350 0.002 0.000 0.206 49 E C 0.421 177.021 176.600 0.000 0.000 0.851 49 E CA 0.572 56.966 56.400 -0.010 0.000 1.059 49 E CB 1.042 30.700 29.700 -0.070 0.000 1.065 49 E HN 0.805 nan 8.360 nan 0.000 0.512 50 S N -1.533 114.174 115.700 0.013 0.000 2.611 50 S HA 0.027 4.498 4.470 0.002 0.000 0.270 50 S C -0.435 174.219 174.600 0.090 0.000 1.131 50 S CA -0.970 57.261 58.200 0.052 0.000 0.826 50 S CB -0.102 63.109 63.200 0.019 0.000 1.095 50 S HN 0.352 nan 8.310 nan 0.000 0.461 51 W N 2.147 123.425 121.300 -0.036 0.000 2.317 51 W HA -0.203 4.458 4.660 0.002 0.000 0.318 51 W C 1.654 178.150 176.519 -0.039 0.000 1.227 51 W CA 2.468 59.793 57.345 -0.033 0.000 1.269 51 W CB -0.317 29.128 29.460 -0.025 0.000 1.155 51 W HN 1.096 nan 8.180 nan 0.000 0.484 52 E N 0.194 120.202 120.200 -0.320 0.000 2.106 52 E HA -0.331 4.020 4.350 0.002 0.000 0.192 52 E C 2.278 178.650 176.600 -0.380 0.000 0.984 52 E CA 1.530 57.655 56.400 -0.458 0.000 0.806 52 E CB -0.862 28.718 29.700 -0.200 0.000 0.750 52 E HN 0.282 nan 8.360 nan 0.000 0.458 53 Q N 1.008 120.655 119.800 -0.255 0.000 1.993 53 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 53 Q C 2.338 178.155 176.000 -0.305 0.000 0.984 53 Q CA 1.842 57.488 55.803 -0.261 0.000 0.837 53 Q CB -0.445 28.172 28.738 -0.202 0.000 0.902 53 Q HN 0.358 nan 8.270 nan 0.000 0.423 54 V N 1.615 121.379 119.914 -0.251 0.000 2.407 54 V HA -0.224 3.897 4.120 0.002 0.000 0.248 54 V C 2.779 178.694 176.094 -0.299 0.000 1.055 54 V CA 2.040 64.214 62.300 -0.210 0.000 1.049 54 V CB -0.551 31.232 31.823 -0.066 0.000 0.662 54 V HN 0.377 nan 8.190 nan 0.000 0.455 55 R N -0.392 119.769 120.500 -0.565 0.000 2.080 55 R HA -0.213 4.129 4.340 0.002 0.000 0.236 55 R C 2.378 178.451 176.300 -0.378 0.000 1.137 55 R CA 2.318 58.017 56.100 -0.669 0.000 0.943 55 R CB -0.441 29.100 30.300 -1.264 0.000 0.846 55 R HN 0.652 nan 8.270 nan 0.000 0.431 56 E N -0.445 119.543 120.200 -0.352 0.000 2.085 56 E HA -0.193 4.158 4.350 0.002 0.000 0.194 56 E C 1.832 178.324 176.600 -0.181 0.000 0.994 56 E CA 1.186 57.448 56.400 -0.231 0.000 0.801 56 E CB -0.060 29.512 29.700 -0.213 0.000 0.743 56 E HN 0.449 nan 8.360 nan 0.000 0.453 57 A N 1.227 123.920 122.820 -0.212 0.000 1.883 57 A HA -0.171 4.150 4.320 0.002 0.000 0.217 57 A C 2.375 179.882 177.584 -0.128 0.000 1.186 57 A CA 1.932 53.863 52.037 -0.178 0.000 0.624 57 A CB -0.729 18.140 19.000 -0.218 0.000 0.822 57 A HN 0.367 nan 8.150 nan 0.000 0.444 58 A N -0.395 122.350 122.820 -0.126 0.000 1.908 58 A HA -0.052 4.269 4.320 0.002 0.000 0.218 58 A C 2.171 179.727 177.584 -0.048 0.000 1.181 58 A CA 1.604 53.597 52.037 -0.074 0.000 0.627 58 A CB -0.566 18.401 19.000 -0.056 0.000 0.818 58 A HN 0.489 nan 8.150 nan 0.000 0.445 59 L N -1.182 120.002 121.223 -0.065 0.000 2.131 59 L HA -0.065 4.276 4.340 0.002 0.000 0.206 59 L C 3.063 179.925 176.870 -0.015 0.000 1.087 59 L CA 0.783 55.600 54.840 -0.038 0.000 0.767 59 L CB -0.575 41.451 42.059 -0.056 0.000 0.917 59 L HN 0.412 nan 8.230 nan 0.000 0.441 60 A N 0.517 123.323 122.820 -0.023 0.000 1.877 60 A HA -0.180 4.141 4.320 0.002 0.000 0.216 60 A C 2.365 180.003 177.584 0.090 0.000 1.186 60 A CA 2.112 54.161 52.037 0.020 0.000 0.620 60 A CB -0.960 18.042 19.000 0.003 0.000 0.822 60 A HN 0.297 nan 8.150 nan 0.000 0.443 61 V N -1.495 118.459 119.914 0.067 0.000 2.427 61 V HA -0.175 3.946 4.120 0.002 0.000 0.248 61 V C 2.264 178.459 176.094 0.168 0.000 1.051 61 V CA 2.637 65.037 62.300 0.167 0.000 1.048 61 V CB -0.945 30.848 31.823 -0.049 0.000 0.666 61 V HN 0.435 nan 8.190 nan 0.000 0.456 62 K N 1.748 122.188 120.400 0.067 0.000 2.020 62 K HA -0.269 4.052 4.320 0.002 0.000 0.212 62 K C 2.272 178.887 176.600 0.024 0.000 1.050 62 K CA 2.468 58.775 56.287 0.034 0.000 0.929 62 K CB -0.758 31.753 32.500 0.018 0.000 0.714 62 K HN 0.757 nan 8.250 nan 0.000 0.443 63 E N -0.745 119.473 120.200 0.030 0.000 2.160 63 E HA -0.179 4.173 4.350 0.002 0.000 0.195 63 E C 1.437 178.038 176.600 0.002 0.000 0.991 63 E CA 1.293 57.701 56.400 0.014 0.000 0.810 63 E CB -0.261 29.448 29.700 0.016 0.000 0.742 63 E HN 0.403 nan 8.360 nan 0.000 0.466 64 A N -0.191 122.646 122.820 0.029 0.000 2.169 64 A HA 0.279 4.600 4.320 0.002 0.000 0.212 64 A C 1.762 179.274 177.584 -0.119 0.000 1.153 64 A CA 0.859 52.861 52.037 -0.059 0.000 0.756 64 A CB -0.271 18.681 19.000 -0.079 0.000 0.813 64 A HN 0.567 nan 8.150 nan 0.000 0.471 65 G N -2.069 106.693 108.800 -0.063 0.000 2.144 65 G HA2 0.163 4.124 3.960 0.002 0.000 0.218 65 G HA3 0.163 4.124 3.960 0.002 0.000 0.218 65 G C 0.398 175.156 174.900 -0.237 0.000 0.988 65 G CA 0.158 45.172 45.100 -0.144 0.000 0.659 65 G HN 1.489 nan 8.290 nan 0.000 0.522 66 A N -0.100 122.707 122.820 -0.020 0.000 2.466 66 A HA 0.572 4.893 4.320 0.002 0.000 0.238 66 A C 1.131 178.612 177.584 -0.172 0.000 1.074 66 A CA 0.883 52.933 52.037 0.021 0.000 0.774 66 A CB 0.130 19.280 19.000 0.250 0.000 1.015 66 A HN 0.524 nan 8.150 nan 0.000 0.498 67 H N 0.997 120.132 119.070 0.108 0.000 2.604 67 H HA 0.239 4.796 4.556 0.002 0.000 0.273 67 H C 0.030 175.396 175.328 0.063 0.000 0.971 67 H CA 0.780 56.873 56.048 0.075 0.000 1.249 67 H CB 0.223 30.025 29.762 0.066 0.000 1.449 67 H HN 0.643 nan 8.280 nan 0.000 0.512 68 M N 0.897 120.606 119.600 0.181 0.000 2.658 68 M HA 0.319 4.800 4.480 0.002 0.000 0.295 68 M C -1.382 174.960 176.300 0.069 0.000 1.248 68 M CA -1.185 54.181 55.300 0.110 0.000 0.843 68 M CB 3.353 36.011 32.600 0.097 0.000 1.749 68 M HN -0.114 nan 8.290 nan 0.000 0.464 69 L N 2.468 123.721 121.223 0.050 0.000 2.307 69 L HA 0.637 4.978 4.340 0.002 0.000 0.284 69 L C -0.511 176.374 176.870 0.025 0.000 1.023 69 L CA -0.036 54.817 54.840 0.022 0.000 0.810 69 L CB 1.014 43.086 42.059 0.021 0.000 1.231 69 L HN 0.752 nan 8.230 nan 0.000 0.423 70 R N 3.282 123.785 120.500 0.005 0.000 2.720 70 R HA 1.003 5.344 4.340 0.002 0.000 0.272 70 R C -0.664 175.644 176.300 0.013 0.000 0.991 70 R CA -0.686 55.425 56.100 0.019 0.000 1.010 70 R CB 1.630 31.943 30.300 0.022 0.000 1.141 70 R HN 0.833 nan 8.270 nan 0.000 0.494 71 G N -0.135 108.685 108.800 0.033 0.000 2.476 71 G HA2 0.423 4.384 3.960 0.002 0.000 0.309 71 G HA3 0.423 4.384 3.960 0.002 0.000 0.309 71 G C -1.205 173.724 174.900 0.049 0.000 1.575 71 G CA -0.568 44.553 45.100 0.035 0.000 0.913 71 G HN 0.755 nan 8.290 nan 0.000 0.623 72 G N -0.366 108.472 108.800 0.063 0.000 2.356 72 G HA2 0.677 4.639 3.960 0.002 0.000 0.298 72 G HA3 0.677 4.639 3.960 0.002 0.000 0.298 72 G C 0.746 175.650 174.900 0.007 0.000 1.145 72 G CA 0.587 45.722 45.100 0.060 0.000 0.850 72 G HN 1.526 nan 8.290 nan 0.000 0.487 73 A N 2.073 124.855 122.820 -0.063 0.000 2.055 73 A HA 0.537 4.858 4.320 0.002 0.000 0.205 73 A C 0.167 177.414 177.584 -0.563 0.000 1.235 73 A CA 0.208 52.061 52.037 -0.306 0.000 0.822 73 A CB 0.348 19.111 19.000 -0.395 0.000 0.903 73 A HN 0.497 nan 8.150 nan 0.000 0.473 74 F N 1.689 121.607 119.950 -0.055 0.000 2.375 74 F HA 0.458 4.986 4.527 0.002 0.000 0.361 74 F C -0.155 175.613 175.800 -0.053 0.000 1.117 74 F CA -0.906 57.057 58.000 -0.062 0.000 1.037 74 F CB 1.486 40.480 39.000 -0.009 0.000 1.192 74 F HN -0.201 nan 8.300 nan 0.000 0.452 75 K N 4.529 124.955 120.400 0.043 0.000 2.211 75 K HA 0.357 4.679 4.320 0.002 0.000 0.275 75 K C -2.586 174.031 176.600 0.028 0.000 1.024 75 K CA -2.360 53.940 56.287 0.023 0.000 0.887 75 K CB 1.181 33.663 32.500 -0.030 0.000 1.084 75 K HN 0.217 nan 8.250 nan 0.000 0.463 76 P HA 0.210 nan 4.420 nan 0.000 0.251 76 P C -0.559 176.758 177.300 0.028 0.000 1.718 76 P CA -0.585 62.523 63.100 0.015 0.000 1.119 76 P CB 0.412 32.109 31.700 -0.006 0.000 1.762 77 R N 1.631 122.144 120.500 0.021 0.000 2.308 77 R HA 0.233 4.575 4.340 0.002 0.000 0.305 77 R C 1.534 177.857 176.300 0.039 0.000 1.053 77 R CA -0.325 55.799 56.100 0.040 0.000 0.957 77 R CB -0.227 30.091 30.300 0.030 0.000 1.022 77 R HN 0.298 nan 8.270 nan 0.000 0.461 78 T N 0.779 115.373 114.554 0.066 0.000 2.653 78 T HA -0.174 4.177 4.350 0.002 0.000 0.268 78 T C 0.986 175.711 174.700 0.041 0.000 1.035 78 T CA 1.835 63.974 62.100 0.066 0.000 1.154 78 T CB -0.000 68.915 68.868 0.078 0.000 0.862 78 T HN 0.526 nan 8.240 nan 0.000 0.441 79 S N 1.122 116.849 115.700 0.046 0.000 2.475 79 S HA 0.320 4.791 4.470 0.002 0.000 0.298 79 S C -1.840 172.735 174.600 -0.041 0.000 1.119 79 S CA -1.914 56.306 58.200 0.034 0.000 1.085 79 S CB 1.740 65.011 63.200 0.118 0.000 1.028 79 S HN 0.023 nan 8.310 nan 0.000 0.489 80 P HA -0.031 nan 4.420 nan 0.000 0.230 80 P C 0.225 177.315 177.300 -0.350 0.000 1.158 80 P CA 0.839 63.756 63.100 -0.305 0.000 0.769 80 P CB -0.143 31.295 31.700 -0.438 0.000 0.807 81 Y N -0.441 119.876 120.300 0.029 0.000 2.490 81 Y HA 0.165 4.716 4.550 0.002 0.000 0.281 81 Y C 1.554 177.486 175.900 0.054 0.000 1.174 81 Y CA -0.052 58.070 58.100 0.036 0.000 1.295 81 Y CB -0.499 37.980 38.460 0.032 0.000 1.062 81 Y HN -0.128 nan 8.280 nan 0.000 0.522 82 S N 0.216 116.004 115.700 0.147 0.000 2.632 82 S HA 0.162 4.633 4.470 0.002 0.000 0.267 82 S C -0.515 174.178 174.600 0.154 0.000 1.276 82 S CA -0.797 57.496 58.200 0.154 0.000 0.998 82 S CB 0.331 63.607 63.200 0.127 0.000 0.953 82 S HN 0.211 nan 8.310 nan 0.000 0.547 83 F N 2.401 122.379 119.950 0.047 0.000 2.590 83 F HA 0.032 4.560 4.527 0.002 0.000 0.389 83 F C 1.358 177.175 175.800 0.029 0.000 1.049 83 F CA 0.204 58.224 58.000 0.033 0.000 1.199 83 F CB 0.436 39.452 39.000 0.026 0.000 1.058 83 F HN 0.484 nan 8.300 nan 0.000 0.556 84 Q N 4.847 124.288 119.800 -0.598 0.000 2.392 84 Q HA 0.271 4.612 4.340 0.002 0.000 0.203 84 Q C 0.991 176.580 176.000 -0.685 0.000 0.917 84 Q CA 0.656 56.179 55.803 -0.467 0.000 0.939 84 Q CB 0.058 28.656 28.738 -0.234 0.000 1.063 84 Q HN 1.006 nan 8.270 nan 0.000 0.516 85 G N 0.120 108.001 108.800 -1.532 0.000 2.555 85 G HA2 -0.184 3.777 3.960 0.002 0.000 0.686 85 G HA3 -0.184 3.777 3.960 0.002 0.000 0.686 85 G C -0.097 174.406 174.900 -0.663 0.000 1.275 85 G CA -0.607 43.884 45.100 -1.015 0.000 0.871 85 G HN 0.157 nan 8.290 nan 0.000 0.603 86 L N 1.708 122.751 121.223 -0.301 0.000 2.558 86 L HA 0.356 4.697 4.340 0.002 0.000 0.225 86 L C 2.253 178.922 176.870 -0.336 0.000 1.128 86 L CA 1.213 55.951 54.840 -0.170 0.000 0.868 86 L CB -0.886 41.157 42.059 -0.026 0.000 1.006 86 L HN 2.002 nan 8.230 nan 0.000 0.454 87 G N 0.912 109.317 108.800 -0.657 0.000 2.550 87 G HA2 -0.430 3.532 3.960 0.002 0.000 0.277 87 G HA3 -0.430 3.532 3.960 0.002 0.000 0.277 87 G C 0.543 175.014 174.900 -0.715 0.000 1.190 87 G CA 0.309 44.812 45.100 -0.995 0.000 0.971 87 G HN 0.146 nan 8.290 nan 0.000 0.559 88 L N 0.599 121.596 121.223 -0.378 0.000 2.021 88 L HA -0.044 4.297 4.340 0.002 0.000 0.215 88 L C 2.588 179.265 176.870 -0.322 0.000 1.074 88 L CA 3.398 58.070 54.840 -0.279 0.000 0.760 88 L CB -0.972 40.995 42.059 -0.154 0.000 0.889 88 L HN 0.748 nan 8.230 nan 0.000 0.433 89 E N -0.312 119.748 120.200 -0.233 0.000 2.085 89 E HA -0.146 4.205 4.350 0.002 0.000 0.194 89 E C 2.139 178.638 176.600 -0.170 0.000 0.994 89 E CA 1.409 57.704 56.400 -0.175 0.000 0.801 89 E CB -0.911 28.727 29.700 -0.104 0.000 0.743 89 E HN 0.608 nan 8.360 nan 0.000 0.453 90 G N 0.285 108.966 108.800 -0.198 0.000 2.440 90 G HA2 -0.250 3.712 3.960 0.002 0.000 0.218 90 G HA3 -0.250 3.712 3.960 0.002 0.000 0.218 90 G C 1.579 176.379 174.900 -0.166 0.000 1.154 90 G CA 0.903 45.908 45.100 -0.157 0.000 0.767 90 G HN 0.267 nan 8.290 nan 0.000 0.552 91 L N -0.175 120.884 121.223 -0.274 0.000 2.017 91 L HA -0.082 4.259 4.340 0.002 0.000 0.208 91 L C 3.016 179.709 176.870 -0.294 0.000 1.073 91 L CA 1.495 56.167 54.840 -0.280 0.000 0.745 91 L CB -0.344 41.441 42.059 -0.457 0.000 0.894 91 L HN 0.185 nan 8.230 nan 0.000 0.432 92 K N 0.029 120.169 120.400 -0.432 0.000 2.032 92 K HA -0.172 4.149 4.320 0.002 0.000 0.209 92 K C 2.097 178.678 176.600 -0.032 0.000 1.048 92 K CA 1.254 57.416 56.287 -0.209 0.000 0.927 92 K CB -0.224 32.162 32.500 -0.191 0.000 0.712 92 K HN 0.225 nan 8.250 nan 0.000 0.441 93 L N 0.559 121.769 121.223 -0.022 0.000 2.046 93 L HA -0.200 4.141 4.340 0.002 0.000 0.208 93 L C 2.432 179.410 176.870 0.181 0.000 1.077 93 L CA 0.605 55.511 54.840 0.111 0.000 0.747 93 L CB -0.371 41.780 42.059 0.153 0.000 0.896 93 L HN 0.195 nan 8.230 nan 0.000 0.432 94 L N 0.131 121.413 121.223 0.100 0.000 2.056 94 L HA -0.183 4.158 4.340 0.002 0.000 0.207 94 L C 2.734 179.684 176.870 0.133 0.000 1.078 94 L CA 1.553 56.456 54.840 0.105 0.000 0.749 94 L CB -0.534 41.563 42.059 0.063 0.000 0.901 94 L HN 0.110 nan 8.230 nan 0.000 0.433 95 R N 0.181 120.767 120.500 0.143 0.000 2.081 95 R HA -0.184 4.157 4.340 0.002 0.000 0.235 95 R C 2.461 178.849 176.300 0.146 0.000 1.131 95 R CA 2.041 58.240 56.100 0.165 0.000 0.960 95 R CB -0.751 29.706 30.300 0.262 0.000 0.856 95 R HN 0.425 nan 8.270 nan 0.000 0.436 96 R N -0.424 120.165 120.500 0.148 0.000 2.081 96 R HA -0.019 4.322 4.340 0.002 0.000 0.235 96 R C 2.036 178.520 176.300 0.306 0.000 1.131 96 R CA 1.499 57.683 56.100 0.140 0.000 0.960 96 R CB -0.409 29.872 30.300 -0.032 0.000 0.856 96 R HN 0.327 nan 8.270 nan 0.000 0.436 97 A N 0.073 123.138 122.820 0.409 0.000 1.933 97 A HA -0.067 4.254 4.320 0.002 0.000 0.218 97 A C 2.281 179.955 177.584 0.151 0.000 1.175 97 A CA 1.690 53.903 52.037 0.293 0.000 0.628 97 A CB -1.098 17.993 19.000 0.151 0.000 0.814 97 A HN 0.573 nan 8.150 nan 0.000 0.444 98 G N -0.119 108.759 108.800 0.130 0.000 2.433 98 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 98 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 98 G C 1.170 176.123 174.900 0.090 0.000 1.186 98 G CA 1.174 46.330 45.100 0.092 0.000 0.779 98 G HN 0.457 nan 8.290 nan 0.000 0.543 99 D N 0.547 121.007 120.400 0.101 0.000 2.117 99 D HA -0.073 4.568 4.640 0.002 0.000 0.197 99 D C 2.424 178.777 176.300 0.088 0.000 0.987 99 D CA 0.745 54.795 54.000 0.083 0.000 0.829 99 D CB -0.171 40.675 40.800 0.076 0.000 0.961 99 D HN 0.168 nan 8.370 nan 0.000 0.460 100 E N 0.517 120.791 120.200 0.125 0.000 2.118 100 E HA -0.098 4.253 4.350 0.002 0.000 0.195 100 E C 1.838 178.487 176.600 0.081 0.000 0.992 100 E CA 0.807 57.282 56.400 0.126 0.000 0.804 100 E CB -0.119 29.711 29.700 0.217 0.000 0.741 100 E HN 0.228 nan 8.360 nan 0.000 0.458 101 A N -0.550 122.310 122.820 0.067 0.000 2.238 101 A HA 0.325 4.646 4.320 0.002 0.000 0.210 101 A C 1.388 178.997 177.584 0.041 0.000 1.179 101 A CA 0.906 52.967 52.037 0.040 0.000 0.827 101 A CB 0.082 19.095 19.000 0.022 0.000 0.856 101 A HN 0.221 nan 8.150 nan 0.000 0.488 102 G N -0.536 108.294 108.800 0.049 0.000 2.291 102 G HA2 -0.157 3.805 3.960 0.002 0.000 0.271 102 G HA3 -0.157 3.805 3.960 0.002 0.000 0.271 102 G C -0.358 174.572 174.900 0.050 0.000 1.099 102 G CA 0.342 45.470 45.100 0.047 0.000 0.919 102 G HN 0.541 nan 8.290 nan 0.000 0.496 103 L N 0.573 121.829 121.223 0.055 0.000 2.438 103 L HA 0.493 4.834 4.340 0.002 0.000 0.270 103 L C -2.004 174.904 176.870 0.064 0.000 0.972 103 L CA -2.379 52.498 54.840 0.060 0.000 0.831 103 L CB 2.799 44.889 42.059 0.053 0.000 1.273 103 L HN -0.014 nan 8.230 nan 0.000 0.405 104 P HA 0.135 nan 4.420 nan 0.000 0.272 104 P C -0.880 176.460 177.300 0.067 0.000 1.230 104 P CA -0.246 62.893 63.100 0.065 0.000 0.788 104 P CB 1.317 33.055 31.700 0.063 0.000 0.949 105 V N -0.001 119.954 119.914 0.068 0.000 2.628 105 V HA 0.661 4.782 4.120 0.002 0.000 0.306 105 V C -0.562 175.573 176.094 0.068 0.000 1.045 105 V CA -1.027 61.314 62.300 0.069 0.000 0.905 105 V CB 1.866 33.737 31.823 0.079 0.000 0.997 105 V HN 0.395 nan 8.190 nan 0.000 0.436 106 V N 3.901 123.853 119.914 0.062 0.000 2.628 106 V HA 0.888 5.009 4.120 0.002 0.000 0.306 106 V C -0.178 175.954 176.094 0.065 0.000 1.045 106 V CA 0.536 62.872 62.300 0.061 0.000 0.905 106 V CB 2.008 33.861 31.823 0.051 0.000 0.997 106 V HN 1.368 nan 8.190 nan 0.000 0.436 107 T N 3.965 118.564 114.554 0.074 0.000 2.868 107 T HA 0.399 4.751 4.350 0.002 0.000 0.306 107 T C -1.073 173.680 174.700 0.089 0.000 1.224 107 T CA -0.426 61.726 62.100 0.086 0.000 1.012 107 T CB 1.734 70.666 68.868 0.106 0.000 1.221 107 T HN 1.014 nan 8.240 nan 0.000 0.499 108 E N 1.698 121.958 120.200 0.101 0.000 2.313 108 E HA 0.531 4.882 4.350 0.002 0.000 0.276 108 E C -0.972 175.692 176.600 0.106 0.000 1.031 108 E CA -0.611 55.837 56.400 0.080 0.000 0.857 108 E CB 1.172 30.909 29.700 0.062 0.000 1.040 108 E HN 0.344 nan 8.360 nan 0.000 0.408 109 V N 6.263 126.197 119.914 0.033 0.000 2.459 109 V HA 0.273 4.394 4.120 0.002 0.000 0.295 109 V C 0.086 176.138 176.094 -0.071 0.000 1.029 109 V CA -0.483 61.803 62.300 -0.023 0.000 0.874 109 V CB 1.249 33.058 31.823 -0.024 0.000 0.985 109 V HN 0.753 nan 8.190 nan 0.000 0.438 110 L N 2.990 124.139 121.223 -0.124 0.000 2.966 110 L HA 0.719 5.060 4.340 0.002 0.000 0.262 110 L C 0.107 176.850 176.870 -0.212 0.000 1.165 110 L CA 0.284 55.041 54.840 -0.138 0.000 0.978 110 L CB 0.304 42.313 42.059 -0.083 0.000 1.337 110 L HN 0.522 nan 8.230 nan 0.000 0.563 111 D N 0.101 120.329 120.400 -0.287 0.000 2.855 111 D HA 0.355 4.996 4.640 0.002 0.000 0.241 111 D C -2.264 173.866 176.300 -0.284 0.000 1.277 111 D CA -1.596 52.172 54.000 -0.386 0.000 0.918 111 D CB 2.955 43.272 40.800 -0.805 0.000 1.462 111 D HN -0.267 nan 8.370 nan 0.000 0.559 112 P HA -0.104 nan 4.420 nan 0.000 0.217 112 P C 0.913 178.150 177.300 -0.106 0.000 1.148 112 P CA 1.089 64.114 63.100 -0.125 0.000 0.828 112 P CB 0.267 31.906 31.700 -0.103 0.000 0.783 113 R N -1.993 118.416 120.500 -0.153 0.000 2.280 113 R HA -0.022 4.319 4.340 0.002 0.000 0.207 113 R C 1.775 178.087 176.300 0.021 0.000 1.043 113 R CA 0.749 56.798 56.100 -0.085 0.000 1.006 113 R CB -0.628 29.608 30.300 -0.108 0.000 0.885 113 R HN 0.501 nan 8.270 nan 0.000 0.467 114 H N -1.179 117.804 119.070 -0.144 0.000 2.622 114 H HA 0.114 4.671 4.556 0.002 0.000 0.269 114 H C 1.705 176.965 175.328 -0.114 0.000 0.977 114 H CA -0.290 55.650 56.048 -0.181 0.000 1.179 114 H CB 0.779 30.302 29.762 -0.399 0.000 1.458 114 H HN -0.066 nan 8.280 nan 0.000 0.531 115 V N 1.191 121.124 119.914 0.032 0.000 2.324 115 V HA -0.299 3.822 4.120 0.002 0.000 0.250 115 V C 2.281 178.396 176.094 0.035 0.000 1.060 115 V CA 2.192 64.503 62.300 0.017 0.000 1.042 115 V CB -0.288 31.532 31.823 -0.006 0.000 0.650 115 V HN 0.491 nan 8.190 nan 0.000 0.450 116 E N -0.242 119.980 120.200 0.037 0.000 2.047 116 E HA -0.184 4.167 4.350 0.002 0.000 0.191 116 E C 2.272 178.907 176.600 0.058 0.000 0.987 116 E CA 1.686 58.108 56.400 0.037 0.000 0.799 116 E CB -0.126 29.592 29.700 0.030 0.000 0.752 116 E HN 0.642 nan 8.360 nan 0.000 0.449 117 T N 0.421 115.022 114.554 0.080 0.000 2.652 117 T HA -0.158 4.193 4.350 0.002 0.000 0.267 117 T C 1.932 176.764 174.700 0.220 0.000 1.039 117 T CA 1.549 63.732 62.100 0.138 0.000 1.153 117 T CB -0.300 68.632 68.868 0.108 0.000 0.863 117 T HN 0.024 nan 8.240 nan 0.000 0.428 118 V N 1.533 121.547 119.914 0.166 0.000 2.343 118 V HA -0.168 3.953 4.120 0.002 0.000 0.247 118 V C 2.706 178.901 176.094 0.169 0.000 1.051 118 V CA 1.751 64.172 62.300 0.201 0.000 1.036 118 V CB -0.928 30.976 31.823 0.136 0.000 0.654 118 V HN 0.434 nan 8.190 nan 0.000 0.451 119 S N -0.353 115.406 115.700 0.098 0.000 2.402 119 S HA -0.229 4.242 4.470 0.002 0.000 0.233 119 S C 2.024 176.638 174.600 0.023 0.000 1.030 119 S CA 1.503 59.737 58.200 0.056 0.000 1.003 119 S CB -0.341 62.879 63.200 0.032 0.000 0.813 119 S HN 0.574 nan 8.310 nan 0.000 0.477 120 R N -0.844 119.653 120.500 -0.005 0.000 2.193 120 R HA 0.029 4.370 4.340 0.002 0.000 0.213 120 R C 1.341 177.461 176.300 -0.299 0.000 1.055 120 R CA 0.940 56.935 56.100 -0.175 0.000 0.995 120 R CB -0.177 29.953 30.300 -0.282 0.000 0.893 120 R HN 0.484 nan 8.270 nan 0.000 0.459 121 Y N -0.202 120.118 120.300 0.033 0.000 2.509 121 Y HA 0.303 4.854 4.550 0.002 0.000 0.270 121 Y C 0.961 176.885 175.900 0.040 0.000 1.103 121 Y CA -0.103 58.018 58.100 0.035 0.000 1.278 121 Y CB 0.571 39.055 38.460 0.040 0.000 1.087 121 Y HN -0.062 nan 8.280 nan 0.000 0.542 122 A N -0.145 122.771 122.820 0.161 0.000 2.337 122 A HA 0.349 4.670 4.320 0.002 0.000 0.329 122 A C 0.229 177.858 177.584 0.075 0.000 1.146 122 A CA -0.551 51.558 52.037 0.120 0.000 0.800 122 A CB 0.707 19.779 19.000 0.120 0.000 1.220 122 A HN 0.202 nan 8.150 nan 0.000 0.472 123 D N 0.685 121.125 120.400 0.067 0.000 2.194 123 D HA 0.008 4.650 4.640 0.002 0.000 0.204 123 D C 0.415 176.744 176.300 0.049 0.000 0.964 123 D CA 1.456 55.487 54.000 0.052 0.000 0.846 123 D CB 0.204 41.035 40.800 0.052 0.000 0.962 123 D HN 0.605 nan 8.370 nan 0.000 0.490 124 M N 0.641 120.273 119.600 0.054 0.000 2.446 124 M HA 0.336 4.817 4.480 0.002 0.000 0.294 124 M C -1.969 174.360 176.300 0.048 0.000 1.158 124 M CA -0.588 54.739 55.300 0.046 0.000 0.899 124 M CB 2.379 35.006 32.600 0.044 0.000 1.687 124 M HN -0.286 nan 8.290 nan 0.000 0.455 125 L N 2.904 124.149 121.223 0.037 0.000 2.334 125 L HA 0.562 4.903 4.340 0.002 0.000 0.275 125 L C -0.508 176.373 176.870 0.019 0.000 1.036 125 L CA -0.642 54.218 54.840 0.034 0.000 0.807 125 L CB 1.675 43.749 42.059 0.024 0.000 1.231 125 L HN 0.696 nan 8.230 nan 0.000 0.438 126 Q N 2.663 122.474 119.800 0.018 0.000 2.331 126 Q HA 0.522 4.863 4.340 0.002 0.000 0.267 126 Q C -1.298 174.687 176.000 -0.025 0.000 1.006 126 Q CA -0.544 55.259 55.803 -0.001 0.000 0.818 126 Q CB 1.795 30.539 28.738 0.011 0.000 1.276 126 Q HN 0.594 nan 8.270 nan 0.000 0.450 127 I N 3.907 124.447 120.570 -0.050 0.000 2.307 127 I HA 0.323 4.494 4.170 0.002 0.000 0.289 127 I C 0.854 176.909 176.117 -0.103 0.000 1.021 127 I CA -0.583 60.668 61.300 -0.082 0.000 1.224 127 I CB 1.216 39.158 38.000 -0.097 0.000 1.376 127 I HN 0.727 nan 8.210 nan 0.000 0.470 128 G N 3.750 112.484 108.800 -0.109 0.000 2.664 128 G HA2 0.246 4.207 3.960 0.002 0.000 0.242 128 G HA3 0.246 4.207 3.960 0.002 0.000 0.242 128 G C 1.056 175.841 174.900 -0.193 0.000 1.225 128 G CA 0.155 45.172 45.100 -0.138 0.000 0.849 128 G HN 0.809 nan 8.290 nan 0.000 0.581 129 A N 1.019 123.699 122.820 -0.233 0.000 1.940 129 A HA -0.115 4.207 4.320 0.002 0.000 0.219 129 A C 2.412 179.754 177.584 -0.403 0.000 1.176 129 A CA 1.619 53.466 52.037 -0.318 0.000 0.631 129 A CB -0.273 18.516 19.000 -0.351 0.000 0.814 129 A HN 0.671 nan 8.150 nan 0.000 0.446 130 R N -0.643 119.652 120.500 -0.341 0.000 2.235 130 R HA 0.026 4.367 4.340 0.002 0.000 0.213 130 R C 0.470 176.606 176.300 -0.273 0.000 1.059 130 R CA 0.906 56.812 56.100 -0.323 0.000 0.997 130 R CB -0.022 30.169 30.300 -0.182 0.000 0.884 130 R HN 0.390 nan 8.270 nan 0.000 0.462 131 N N -0.156 118.391 118.700 -0.254 0.000 2.234 131 N HA 0.054 4.796 4.740 0.002 0.000 0.227 131 N C 0.873 176.206 175.510 -0.294 0.000 1.151 131 N CA 0.023 52.920 53.050 -0.256 0.000 0.865 131 N CB 0.546 38.911 38.487 -0.203 0.000 1.066 131 N HN 0.193 nan 8.380 nan 0.000 0.515 132 M N -0.071 119.350 119.600 -0.299 0.000 2.213 132 M HA -0.082 4.399 4.480 0.002 0.000 0.263 132 M C 0.366 176.443 176.300 -0.371 0.000 1.062 132 M CA 1.625 56.758 55.300 -0.278 0.000 1.105 132 M CB 0.249 32.706 32.600 -0.239 0.000 1.385 132 M HN 0.033 nan 8.290 nan 0.000 0.417 133 Q N 0.071 119.570 119.800 -0.503 0.000 2.186 133 Q HA 0.122 4.463 4.340 0.002 0.000 0.241 133 Q C -0.350 174.899 176.000 -1.251 0.000 0.849 133 Q CA -0.307 54.916 55.803 -0.966 0.000 1.053 133 Q CB 0.002 28.326 28.738 -0.690 0.000 1.146 133 Q HN 0.277 nan 8.270 nan 0.000 0.475 134 N N 0.707 118.957 118.700 -0.749 0.000 2.819 134 N HA 0.003 4.745 4.740 0.002 0.000 0.284 134 N C 0.085 175.283 175.510 -0.521 0.000 1.196 134 N CA 0.053 52.775 53.050 -0.546 0.000 1.114 134 N CB -0.034 38.253 38.487 -0.332 0.000 1.437 134 N HN 0.110 nan 8.380 nan 0.000 0.518 135 F N 2.252 122.010 119.950 -0.321 0.000 2.161 135 F HA -0.005 4.523 4.527 0.002 0.000 0.300 135 F C -0.370 175.273 175.800 -0.262 0.000 1.089 135 F CA 0.567 58.287 58.000 -0.467 0.000 1.282 135 F CB -1.646 36.974 39.000 -0.633 0.000 1.010 135 F HN 0.376 nan 8.300 nan 0.000 0.485 136 P HA -0.183 nan 4.420 nan 0.000 0.216 136 P C 2.033 179.298 177.300 -0.058 0.000 1.150 136 P CA 1.105 64.191 63.100 -0.024 0.000 0.837 136 P CB -0.055 31.620 31.700 -0.040 0.000 0.786 137 L N -0.840 120.317 121.223 -0.109 0.000 2.017 137 L HA -0.126 4.215 4.340 0.002 0.000 0.208 137 L C 2.271 179.089 176.870 -0.087 0.000 1.073 137 L CA 1.720 56.492 54.840 -0.113 0.000 0.745 137 L CB -1.451 40.518 42.059 -0.151 0.000 0.894 137 L HN -0.143 nan 8.230 nan 0.000 0.432 138 L N -0.787 120.375 121.223 -0.102 0.000 2.012 138 L HA -0.259 4.082 4.340 0.002 0.000 0.210 138 L C 2.779 179.653 176.870 0.007 0.000 1.073 138 L CA 1.640 56.447 54.840 -0.055 0.000 0.748 138 L CB -0.650 41.368 42.059 -0.067 0.000 0.891 138 L HN 0.264 nan 8.230 nan 0.000 0.431 139 R N -0.253 120.268 120.500 0.034 0.000 2.081 139 R HA -0.201 4.140 4.340 0.002 0.000 0.235 139 R C 2.249 178.561 176.300 0.019 0.000 1.131 139 R CA 1.450 57.585 56.100 0.058 0.000 0.960 139 R CB -0.248 30.099 30.300 0.078 0.000 0.856 139 R HN 0.254 nan 8.270 nan 0.000 0.436 140 E N 0.585 120.784 120.200 -0.003 0.000 2.072 140 E HA -0.130 4.221 4.350 0.002 0.000 0.191 140 E C 1.951 178.544 176.600 -0.010 0.000 0.985 140 E CA 1.230 57.624 56.400 -0.011 0.000 0.801 140 E CB 0.051 29.734 29.700 -0.028 0.000 0.750 140 E HN 0.249 nan 8.360 nan 0.000 0.452 141 V N -1.761 118.142 119.914 -0.017 0.000 2.548 141 V HA 0.031 4.152 4.120 0.002 0.000 0.249 141 V C 2.127 178.216 176.094 -0.007 0.000 1.055 141 V CA 1.803 64.095 62.300 -0.013 0.000 1.065 141 V CB -1.178 30.631 31.823 -0.022 0.000 0.681 141 V HN 0.242 nan 8.190 nan 0.000 0.462 142 G N 0.946 109.742 108.800 -0.007 0.000 2.491 142 G HA2 -0.278 3.684 3.960 0.002 0.000 0.218 142 G HA3 -0.278 3.684 3.960 0.002 0.000 0.218 142 G C 1.764 176.663 174.900 -0.001 0.000 1.180 142 G CA 1.133 46.227 45.100 -0.011 0.000 0.774 142 G HN 0.554 nan 8.290 nan 0.000 0.562 143 R N 0.723 121.227 120.500 0.006 0.000 2.189 143 R HA -0.007 4.334 4.340 0.002 0.000 0.223 143 R C 2.932 179.240 176.300 0.014 0.000 1.092 143 R CA 1.225 57.332 56.100 0.012 0.000 0.989 143 R CB -0.206 30.100 30.300 0.011 0.000 0.876 143 R HN 0.533 nan 8.270 nan 0.000 0.457 144 S N -0.260 115.447 115.700 0.011 0.000 2.453 144 S HA -0.011 4.460 4.470 0.002 0.000 0.231 144 S C 1.728 176.340 174.600 0.021 0.000 1.005 144 S CA 0.653 58.861 58.200 0.014 0.000 0.949 144 S CB -0.074 63.133 63.200 0.012 0.000 0.774 144 S HN 0.498 nan 8.310 nan 0.000 0.510 145 G N 1.267 110.082 108.800 0.025 0.000 2.186 145 G HA2 -0.303 3.658 3.960 0.002 0.000 0.266 145 G HA3 -0.303 3.658 3.960 0.002 0.000 0.266 145 G C 0.041 174.964 174.900 0.038 0.000 0.982 145 G CA 0.683 45.806 45.100 0.038 0.000 0.670 145 G HN 0.593 nan 8.290 nan 0.000 0.533 146 K N 0.909 121.327 120.400 0.029 0.000 2.185 146 K HA 0.377 4.698 4.320 0.002 0.000 0.271 146 K C -2.302 174.317 176.600 0.032 0.000 1.013 146 K CA -1.810 54.496 56.287 0.031 0.000 0.943 146 K CB 0.949 33.466 32.500 0.028 0.000 0.998 146 K HN -0.003 nan 8.250 nan 0.000 0.468 147 P HA -0.049 nan 4.420 nan 0.000 0.265 147 P C -0.858 176.459 177.300 0.027 0.000 1.187 147 P CA -0.080 63.042 63.100 0.038 0.000 0.766 147 P CB 0.589 32.313 31.700 0.041 0.000 0.820 148 V N 4.540 124.465 119.914 0.019 0.000 2.808 148 V HA 0.385 4.506 4.120 0.002 0.000 0.308 148 V C -1.470 174.624 176.094 -0.000 0.000 1.099 148 V CA -0.982 61.321 62.300 0.006 0.000 0.920 148 V CB 2.110 33.929 31.823 -0.007 0.000 1.014 148 V HN 0.159 nan 8.190 nan 0.000 0.425 149 L N 6.458 127.679 121.223 -0.003 0.000 2.255 149 L HA 0.568 4.910 4.340 0.002 0.000 0.289 149 L C -0.471 176.380 176.870 -0.033 0.000 1.046 149 L CA -0.031 54.802 54.840 -0.011 0.000 0.816 149 L CB 1.062 43.121 42.059 -0.001 0.000 1.197 149 L HN 0.704 nan 8.230 nan 0.000 0.427 150 L N 5.648 126.845 121.223 -0.044 0.000 2.262 150 L HA 0.400 4.741 4.340 0.002 0.000 0.288 150 L C -0.171 176.651 176.870 -0.080 0.000 1.035 150 L CA -0.081 54.719 54.840 -0.067 0.000 0.820 150 L CB 0.276 42.293 42.059 -0.069 0.000 1.204 150 L HN 0.469 nan 8.230 nan 0.000 0.424 151 K N 4.867 125.207 120.400 -0.099 0.000 2.174 151 K HA 0.326 4.647 4.320 0.002 0.000 0.275 151 K C -0.210 176.307 176.600 -0.140 0.000 1.015 151 K CA -0.713 55.506 56.287 -0.113 0.000 0.933 151 K CB 1.165 33.586 32.500 -0.131 0.000 1.025 151 K HN 0.513 nan 8.250 nan 0.000 0.463 152 R N 1.708 122.132 120.500 -0.127 0.000 2.421 152 R HA 0.030 4.371 4.340 0.002 0.000 0.305 152 R C 0.037 176.223 176.300 -0.189 0.000 1.039 152 R CA -0.079 55.941 56.100 -0.133 0.000 1.003 152 R CB 0.239 30.483 30.300 -0.093 0.000 0.959 152 R HN 0.852 nan 8.270 nan 0.000 0.427 153 G N 3.872 112.531 108.800 -0.234 0.000 2.414 153 G HA2 -0.071 3.890 3.960 0.002 0.000 0.236 153 G HA3 -0.071 3.890 3.960 0.002 0.000 0.236 153 G C 0.616 175.344 174.900 -0.285 0.000 1.293 153 G CA -0.546 44.328 45.100 -0.375 0.000 0.869 153 G HN 0.775 nan 8.290 nan 0.000 0.556 154 F N 0.358 120.225 119.950 -0.138 0.000 2.546 154 F HA 0.181 4.709 4.527 0.002 0.000 0.298 154 F C 1.760 177.567 175.800 0.011 0.000 1.120 154 F CA -0.201 57.745 58.000 -0.089 0.000 1.456 154 F CB -0.294 38.617 39.000 -0.149 0.000 1.088 154 F HN 0.361 nan 8.300 nan 0.000 0.572 155 G N -0.088 108.782 108.800 0.116 0.000 3.393 155 G HA2 0.182 4.143 3.960 0.002 0.000 0.255 155 G HA3 0.182 4.143 3.960 0.002 0.000 0.255 155 G C -0.403 174.514 174.900 0.029 0.000 1.097 155 G CA -0.501 44.669 45.100 0.116 0.000 0.780 155 G HN 0.325 nan 8.290 nan 0.000 0.540 156 N N 0.573 119.263 118.700 -0.017 0.000 2.405 156 N HA 0.494 5.236 4.740 0.002 0.000 0.299 156 N C 0.212 175.721 175.510 -0.001 0.000 1.075 156 N CA -0.464 52.571 53.050 -0.025 0.000 0.884 156 N CB 1.608 40.048 38.487 -0.078 0.000 1.194 156 N HN 0.106 nan 8.380 nan 0.000 0.491 157 T N -1.881 112.682 114.554 0.016 0.000 2.816 157 T HA 0.170 4.521 4.350 0.002 0.000 0.282 157 T C 1.345 176.046 174.700 0.000 0.000 0.993 157 T CA -0.806 61.314 62.100 0.034 0.000 0.994 157 T CB 0.818 69.728 68.868 0.069 0.000 1.025 157 T HN 0.082 nan 8.240 nan 0.000 0.529 158 V N 0.809 120.724 119.914 0.002 0.000 2.343 158 V HA -0.133 3.988 4.120 0.002 0.000 0.247 158 V C 2.864 178.833 176.094 -0.207 0.000 1.051 158 V CA 2.218 64.461 62.300 -0.096 0.000 1.036 158 V CB -0.989 30.782 31.823 -0.087 0.000 0.654 158 V HN 1.048 nan 8.190 nan 0.000 0.451 159 E N 0.020 120.165 120.200 -0.091 0.000 2.070 159 E HA -0.288 4.063 4.350 0.002 0.000 0.197 159 E C 2.207 178.789 176.600 -0.030 0.000 1.004 159 E CA 1.864 58.242 56.400 -0.036 0.000 0.805 159 E CB -0.063 29.798 29.700 0.268 0.000 0.744 159 E HN 0.708 nan 8.360 nan 0.000 0.451 160 E N 0.094 120.299 120.200 0.009 0.000 2.150 160 E HA -0.181 4.170 4.350 0.002 0.000 0.193 160 E C 2.115 178.714 176.600 -0.002 0.000 0.985 160 E CA 0.555 56.973 56.400 0.029 0.000 0.814 160 E CB -0.043 29.679 29.700 0.035 0.000 0.752 160 E HN 0.185 nan 8.360 nan 0.000 0.466 161 L N 1.019 122.207 121.223 -0.057 0.000 2.017 161 L HA -0.176 4.165 4.340 0.002 0.000 0.208 161 L C 2.004 178.824 176.870 -0.084 0.000 1.073 161 L CA 1.599 56.391 54.840 -0.080 0.000 0.745 161 L CB -0.367 41.628 42.059 -0.107 0.000 0.894 161 L HN 0.114 nan 8.230 nan 0.000 0.432 162 L N -0.494 120.645 121.223 -0.139 0.000 2.042 162 L HA -0.219 4.122 4.340 0.002 0.000 0.210 162 L C 2.673 179.511 176.870 -0.052 0.000 1.076 162 L CA 1.281 56.035 54.840 -0.143 0.000 0.749 162 L CB -1.001 40.909 42.059 -0.249 0.000 0.893 162 L HN 0.420 nan 8.230 nan 0.000 0.432 163 A N -0.132 122.688 122.820 0.000 0.000 1.933 163 A HA -0.121 4.201 4.320 0.002 0.000 0.218 163 A C 2.505 180.202 177.584 0.188 0.000 1.175 163 A CA 1.639 53.719 52.037 0.071 0.000 0.628 163 A CB -0.560 18.505 19.000 0.107 0.000 0.814 163 A HN 0.411 nan 8.150 nan 0.000 0.444 164 A N -0.243 122.686 122.820 0.182 0.000 1.929 164 A HA 0.268 4.589 4.320 0.002 0.000 0.216 164 A C 2.454 180.139 177.584 0.169 0.000 1.176 164 A CA 1.686 53.870 52.037 0.245 0.000 0.628 164 A CB -0.878 18.166 19.000 0.073 0.000 0.816 164 A HN 0.989 nan 8.150 nan 0.000 0.444 165 A N -0.179 122.667 122.820 0.043 0.000 1.972 165 A HA -0.145 4.176 4.320 0.002 0.000 0.219 165 A C 1.895 179.459 177.584 -0.032 0.000 1.169 165 A CA 2.013 54.037 52.037 -0.022 0.000 0.635 165 A CB -0.459 18.493 19.000 -0.081 0.000 0.810 165 A HN 0.550 nan 8.150 nan 0.000 0.446 166 E N -1.041 119.149 120.200 -0.017 0.000 2.160 166 E HA -0.210 4.142 4.350 0.002 0.000 0.195 166 E C 1.511 178.051 176.600 -0.100 0.000 0.991 166 E CA 1.499 57.845 56.400 -0.089 0.000 0.810 166 E CB -0.436 29.205 29.700 -0.098 0.000 0.742 166 E HN 0.727 nan 8.360 nan 0.000 0.466 167 Y N -0.051 120.203 120.300 -0.076 0.000 2.200 167 Y HA -0.136 4.415 4.550 0.002 0.000 0.290 167 Y C 2.262 178.106 175.900 -0.093 0.000 1.137 167 Y CA 1.623 59.687 58.100 -0.061 0.000 1.163 167 Y CB -0.289 38.185 38.460 0.023 0.000 0.988 167 Y HN 0.228 nan 8.280 nan 0.000 0.518 168 I N -1.015 119.594 120.570 0.065 0.000 2.353 168 I HA -0.212 3.959 4.170 0.002 0.000 0.248 168 I C 1.786 177.783 176.117 -0.199 0.000 1.119 168 I CA 1.338 62.612 61.300 -0.044 0.000 1.417 168 I CB -0.281 37.694 38.000 -0.041 0.000 1.078 168 I HN 0.127 nan 8.210 nan 0.000 0.421 169 L N 0.215 121.239 121.223 -0.333 0.000 2.042 169 L HA -0.215 4.127 4.340 0.002 0.000 0.210 169 L C 2.583 179.144 176.870 -0.515 0.000 1.076 169 L CA 1.175 55.589 54.840 -0.710 0.000 0.749 169 L CB -0.784 40.781 42.059 -0.823 0.000 0.893 169 L HN 0.349 nan 8.230 nan 0.000 0.432 170 L N -0.126 120.928 121.223 -0.281 0.000 2.261 170 L HA -0.189 4.152 4.340 0.002 0.000 0.216 170 L C 2.294 179.110 176.870 -0.090 0.000 1.114 170 L CA 1.540 56.285 54.840 -0.158 0.000 0.777 170 L CB -0.427 41.537 42.059 -0.158 0.000 0.910 170 L HN 0.229 nan 8.230 nan 0.000 0.440 171 E N -0.833 119.312 120.200 -0.091 0.000 2.489 171 E HA 0.165 4.516 4.350 0.002 0.000 0.193 171 E C 1.536 178.128 176.600 -0.014 0.000 1.057 171 E CA 0.710 57.090 56.400 -0.035 0.000 0.866 171 E CB 0.074 29.762 29.700 -0.019 0.000 0.916 171 E HN 0.443 nan 8.360 nan 0.000 0.500 172 G N 2.269 111.047 108.800 -0.037 0.000 2.157 172 G HA2 -0.258 3.703 3.960 0.002 0.000 0.248 172 G HA3 -0.258 3.703 3.960 0.002 0.000 0.248 172 G C 0.187 175.148 174.900 0.102 0.000 0.979 172 G CA 0.154 45.323 45.100 0.116 0.000 0.650 172 G HN 0.242 nan 8.290 nan 0.000 0.529 173 N N -0.022 118.612 118.700 -0.111 0.000 2.485 173 N HA 0.449 5.191 4.740 0.002 0.000 0.243 173 N C 0.479 175.864 175.510 -0.209 0.000 0.987 173 N CA -1.017 52.005 53.050 -0.046 0.000 0.940 173 N CB 0.334 38.801 38.487 -0.034 0.000 1.122 173 N HN 0.265 nan 8.380 nan 0.000 0.509 174 W N 1.182 122.504 121.300 0.037 0.000 3.278 174 W HA 0.249 4.910 4.660 0.002 0.000 0.308 174 W C 0.475 177.026 176.519 0.053 0.000 1.253 174 W CA -0.261 57.116 57.345 0.054 0.000 1.759 174 W CB 0.384 29.871 29.460 0.045 0.000 1.093 174 W HN 0.436 nan 8.180 nan 0.000 0.648 175 Q N 1.277 121.182 119.800 0.175 0.000 3.247 175 Q HA 0.221 4.563 4.340 0.002 0.000 0.326 175 Q C -0.456 175.582 176.000 0.064 0.000 1.402 175 Q CA -0.008 55.867 55.803 0.120 0.000 0.994 175 Q CB 0.307 29.103 28.738 0.097 0.000 1.647 175 Q HN -0.142 nan 8.270 nan 0.000 0.523 176 V N 1.550 121.498 119.914 0.056 0.000 2.409 176 V HA 0.291 4.412 4.120 0.002 0.000 0.291 176 V C -0.086 176.015 176.094 0.011 0.000 1.020 176 V CA -0.792 61.514 62.300 0.010 0.000 0.848 176 V CB 1.869 33.673 31.823 -0.031 0.000 0.990 176 V HN 0.168 nan 8.190 nan 0.000 0.430 177 V N 6.617 126.532 119.914 0.002 0.000 2.350 177 V HA 0.416 4.538 4.120 0.002 0.000 0.276 177 V C 0.111 176.191 176.094 -0.024 0.000 1.028 177 V CA -0.515 61.783 62.300 -0.004 0.000 0.860 177 V CB 1.369 33.196 31.823 0.008 0.000 0.990 177 V HN 0.632 nan 8.190 nan 0.000 0.453 178 L N 5.257 126.458 121.223 -0.037 0.000 2.397 178 L HA 0.513 4.854 4.340 0.002 0.000 0.271 178 L C -0.354 176.494 176.870 -0.037 0.000 1.148 178 L CA -0.403 54.407 54.840 -0.051 0.000 0.825 178 L CB 1.120 43.136 42.059 -0.070 0.000 1.117 178 L HN 0.348 nan 8.230 nan 0.000 0.456 179 V N 1.408 121.296 119.914 -0.044 0.000 2.444 179 V HA 0.246 4.367 4.120 0.002 0.000 0.294 179 V C -0.191 175.878 176.094 -0.041 0.000 1.022 179 V CA -0.694 61.587 62.300 -0.032 0.000 0.850 179 V CB 1.671 33.478 31.823 -0.028 0.000 0.992 179 V HN 0.680 nan 8.190 nan 0.000 0.426 180 E N 4.640 124.825 120.200 -0.024 0.000 2.194 180 E HA 0.453 4.804 4.350 0.002 0.000 0.284 180 E C 0.389 176.983 176.600 -0.011 0.000 1.035 180 E CA -0.538 55.850 56.400 -0.021 0.000 0.836 180 E CB 0.824 30.520 29.700 -0.007 0.000 1.070 180 E HN 0.654 nan 8.360 nan 0.000 0.401 181 R N 3.014 123.496 120.500 -0.030 0.000 2.616 181 R HA 0.504 4.845 4.340 0.002 0.000 0.427 181 R C 0.166 176.441 176.300 -0.041 0.000 1.030 181 R CA -0.201 55.883 56.100 -0.026 0.000 1.133 181 R CB 0.028 30.286 30.300 -0.071 0.000 1.444 181 R HN 0.617 nan 8.270 nan 0.000 0.578 182 G N 0.978 109.776 108.800 -0.002 0.000 2.692 182 G HA2 -0.027 3.934 3.960 0.002 0.000 0.686 182 G HA3 -0.027 3.934 3.960 0.002 0.000 0.686 182 G C -0.496 174.440 174.900 0.061 0.000 1.243 182 G CA -0.438 44.695 45.100 0.056 0.000 0.782 182 G HN 0.585 nan 8.290 nan 0.000 0.625 183 I N -1.635 119.034 120.570 0.165 0.000 2.892 183 I HA 0.832 5.003 4.170 0.002 0.000 0.306 183 I C 0.259 176.552 176.117 0.293 0.000 1.078 183 I CA -1.626 59.803 61.300 0.215 0.000 1.032 183 I CB 1.979 40.053 38.000 0.125 0.000 1.229 183 I HN 0.492 nan 8.210 nan 0.000 0.435 184 R N 2.832 123.515 120.500 0.305 0.000 2.370 184 R HA 0.365 4.707 4.340 0.002 0.000 0.309 184 R C -0.190 176.152 176.300 0.070 0.000 1.059 184 R CA 0.199 56.405 56.100 0.176 0.000 0.981 184 R CB 0.628 31.044 30.300 0.193 0.000 0.972 184 R HN 0.981 nan 8.270 nan 0.000 0.437 185 T N -1.030 113.508 114.554 -0.027 0.000 2.838 185 T HA 0.315 4.666 4.350 0.002 0.000 0.292 185 T C 1.051 175.678 174.700 -0.120 0.000 1.113 185 T CA -0.859 61.178 62.100 -0.105 0.000 1.008 185 T CB 0.706 69.419 68.868 -0.258 0.000 1.259 185 T HN 0.391 nan 8.240 nan 0.000 0.520 186 F N -0.348 119.604 119.950 0.004 0.000 2.451 186 F HA 0.299 4.827 4.527 0.002 0.000 0.299 186 F C 0.751 176.539 175.800 -0.020 0.000 1.101 186 F CA -0.019 57.975 58.000 -0.009 0.000 1.436 186 F CB -0.830 38.169 39.000 -0.001 0.000 1.074 186 F HN 0.566 nan 8.300 nan 0.000 0.553 187 E N 3.841 123.738 120.200 -0.504 0.000 2.265 187 E HA 0.111 4.463 4.350 0.002 0.000 0.272 187 E C -1.714 174.817 176.600 -0.116 0.000 1.067 187 E CA -2.262 53.980 56.400 -0.264 0.000 0.900 187 E CB 0.629 30.097 29.700 -0.387 0.000 1.017 187 E HN 0.122 nan 8.360 nan 0.000 0.431 188 P HA -0.011 nan 4.420 nan 0.000 0.245 188 P C 0.684 177.947 177.300 -0.062 0.000 1.203 188 P CA 0.373 63.442 63.100 -0.052 0.000 0.792 188 P CB 0.342 32.034 31.700 -0.013 0.000 0.997 189 S N -0.687 114.985 115.700 -0.047 0.000 2.522 189 S HA 0.009 4.480 4.470 0.002 0.000 0.227 189 S C 0.994 175.564 174.600 -0.050 0.000 0.986 189 S CA 0.521 58.698 58.200 -0.038 0.000 0.929 189 S CB -1.334 61.855 63.200 -0.019 0.000 0.769 189 S HN 0.323 nan 8.310 nan 0.000 0.529 190 T N -1.975 112.536 114.554 -0.070 0.000 2.924 190 T HA 0.545 4.896 4.350 0.002 0.000 0.291 190 T C 0.482 175.100 174.700 -0.137 0.000 1.045 190 T CA -1.060 60.998 62.100 -0.069 0.000 1.015 190 T CB 2.042 70.889 68.868 -0.034 0.000 1.103 190 T HN 0.046 nan 8.240 nan 0.000 0.496 191 R N -0.343 120.073 120.500 -0.140 0.000 2.083 191 R HA 0.113 4.454 4.340 0.002 0.000 0.237 191 R C -0.436 175.466 176.300 -0.663 0.000 1.137 191 R CA 1.419 57.315 56.100 -0.340 0.000 0.951 191 R CB -0.034 30.191 30.300 -0.126 0.000 0.851 191 R HN 0.652 nan 8.270 nan 0.000 0.434 192 F N -2.416 117.503 119.950 -0.052 0.000 2.643 192 F HA 0.271 4.799 4.527 0.002 0.000 0.314 192 F C -0.431 175.344 175.800 -0.042 0.000 1.096 192 F CA -1.019 56.949 58.000 -0.054 0.000 0.953 192 F CB 2.051 41.041 39.000 -0.017 0.000 1.345 192 F HN -0.351 nan 8.300 nan 0.000 0.468 193 T N 3.168 117.808 114.554 0.144 0.000 2.727 193 T HA 0.337 4.689 4.350 0.002 0.000 0.298 193 T C -0.507 174.240 174.700 0.078 0.000 0.942 193 T CA -0.305 61.828 62.100 0.054 0.000 0.997 193 T CB 0.339 69.193 68.868 -0.024 0.000 0.917 193 T HN 0.396 nan 8.240 nan 0.000 0.487 194 L N 3.942 125.205 121.223 0.067 0.000 2.462 194 L HA 0.244 4.585 4.340 0.002 0.000 0.272 194 L C 0.193 177.084 176.870 0.035 0.000 1.166 194 L CA 0.109 54.982 54.840 0.055 0.000 0.880 194 L CB 0.348 42.437 42.059 0.050 0.000 1.142 194 L HN 0.436 nan 8.230 nan 0.000 0.473 195 D N 3.772 124.192 120.400 0.033 0.000 2.499 195 D HA 0.112 4.753 4.640 0.002 0.000 0.225 195 D C 1.046 177.360 176.300 0.023 0.000 1.124 195 D CA -0.037 53.979 54.000 0.027 0.000 0.938 195 D CB 0.761 41.579 40.800 0.030 0.000 1.014 195 D HN 0.415 nan 8.370 nan 0.000 0.517 196 V N 2.033 121.960 119.914 0.022 0.000 2.667 196 V HA -0.024 4.097 4.120 0.002 0.000 0.252 196 V C 2.135 178.242 176.094 0.022 0.000 1.065 196 V CA 1.372 63.684 62.300 0.020 0.000 1.083 196 V CB -0.803 31.030 31.823 0.018 0.000 0.692 196 V HN 0.373 nan 8.190 nan 0.000 0.468 197 A N 1.077 123.912 122.820 0.026 0.000 1.908 197 A HA -0.038 4.283 4.320 0.002 0.000 0.218 197 A C 2.533 180.138 177.584 0.036 0.000 1.181 197 A CA 2.534 54.590 52.037 0.032 0.000 0.627 197 A CB -1.121 17.901 19.000 0.036 0.000 0.818 197 A HN 1.004 nan 8.150 nan 0.000 0.445 198 A N -0.595 122.244 122.820 0.031 0.000 1.940 198 A HA -0.030 4.291 4.320 0.002 0.000 0.219 198 A C 2.230 179.820 177.584 0.010 0.000 1.176 198 A CA 1.832 53.883 52.037 0.023 0.000 0.631 198 A CB -0.947 18.060 19.000 0.012 0.000 0.814 198 A HN 0.413 nan 8.150 nan 0.000 0.446 199 V N -0.242 119.678 119.914 0.010 0.000 2.287 199 V HA -0.278 3.843 4.120 0.002 0.000 0.248 199 V C 3.052 179.153 176.094 0.013 0.000 1.053 199 V CA 2.087 64.391 62.300 0.006 0.000 1.027 199 V CB -1.206 30.623 31.823 0.010 0.000 0.646 199 V HN 0.631 nan 8.190 nan 0.000 0.447 200 A N -0.466 122.367 122.820 0.022 0.000 1.930 200 A HA -0.130 4.192 4.320 0.002 0.000 0.217 200 A C 2.384 179.992 177.584 0.040 0.000 1.175 200 A CA 1.855 53.909 52.037 0.029 0.000 0.627 200 A CB -0.622 18.396 19.000 0.030 0.000 0.815 200 A HN 0.327 nan 8.150 nan 0.000 0.443 201 V N 0.180 120.125 119.914 0.052 0.000 2.287 201 V HA -0.285 3.836 4.120 0.002 0.000 0.248 201 V C 2.578 178.710 176.094 0.064 0.000 1.053 201 V CA 2.121 64.472 62.300 0.086 0.000 1.027 201 V CB -0.797 31.099 31.823 0.122 0.000 0.646 201 V HN 0.577 nan 8.190 nan 0.000 0.447 202 L N -0.552 120.675 121.223 0.008 0.000 2.083 202 L HA -0.136 4.205 4.340 0.002 0.000 0.209 202 L C 2.620 179.481 176.870 -0.015 0.000 1.083 202 L CA 1.224 56.039 54.840 -0.040 0.000 0.752 202 L CB -0.593 41.428 42.059 -0.065 0.000 0.899 202 L HN 0.225 nan 8.230 nan 0.000 0.433 203 K N 0.245 120.649 120.400 0.006 0.000 2.280 203 K HA -0.137 4.184 4.320 0.002 0.000 0.202 203 K C 1.806 178.427 176.600 0.034 0.000 1.047 203 K CA 1.109 57.406 56.287 0.017 0.000 0.942 203 K CB -0.141 32.371 32.500 0.019 0.000 0.739 203 K HN 0.493 nan 8.250 nan 0.000 0.457 204 E N -0.291 119.938 120.200 0.048 0.000 2.190 204 E HA 0.024 4.375 4.350 0.002 0.000 0.191 204 E C 1.719 178.370 176.600 0.086 0.000 0.978 204 E CA 0.614 57.053 56.400 0.066 0.000 0.839 204 E CB 0.215 29.961 29.700 0.076 0.000 0.787 204 E HN 0.216 nan 8.360 nan 0.000 0.473 205 A N 0.758 123.633 122.820 0.091 0.000 1.997 205 A HA 0.056 4.378 4.320 0.002 0.000 0.212 205 A C 1.379 178.995 177.584 0.054 0.000 1.178 205 A CA 0.619 52.730 52.037 0.125 0.000 0.698 205 A CB 0.541 19.641 19.000 0.166 0.000 0.842 205 A HN 0.126 nan 8.150 nan 0.000 0.458 206 T N -2.114 112.434 114.554 -0.009 0.000 2.916 206 T HA 0.466 4.818 4.350 0.002 0.000 0.292 206 T C 0.632 175.307 174.700 -0.042 0.000 1.055 206 T CA 0.012 62.060 62.100 -0.087 0.000 1.009 206 T CB 1.099 69.844 68.868 -0.205 0.000 1.118 206 T HN 0.528 nan 8.240 nan 0.000 0.497 207 H N 1.721 120.821 119.070 0.050 0.000 2.563 207 H HA 0.471 5.028 4.556 0.002 0.000 0.264 207 H C 0.526 175.886 175.328 0.054 0.000 0.957 207 H CA -0.168 55.913 56.048 0.055 0.000 1.173 207 H CB -0.273 29.535 29.762 0.075 0.000 1.420 207 H HN 0.213 nan 8.280 nan 0.000 0.551 208 L N 3.522 124.593 121.223 -0.253 0.000 2.416 208 L HA 0.232 4.573 4.340 0.002 0.000 0.272 208 L C -1.937 174.912 176.870 -0.036 0.000 1.161 208 L CA -2.208 52.571 54.840 -0.101 0.000 0.845 208 L CB 0.603 42.544 42.059 -0.197 0.000 1.119 208 L HN 0.167 nan 8.230 nan 0.000 0.464 209 P HA 0.109 nan 4.420 nan 0.000 0.272 209 P C -1.007 176.286 177.300 -0.012 0.000 1.230 209 P CA -0.205 62.898 63.100 0.006 0.000 0.788 209 P CB 1.160 32.871 31.700 0.019 0.000 0.949 210 V N 3.433 123.341 119.914 -0.009 0.000 2.525 210 V HA 0.390 4.511 4.120 0.002 0.000 0.299 210 V C 0.522 176.617 176.094 0.001 0.000 1.034 210 V CA -0.669 61.623 62.300 -0.013 0.000 0.863 210 V CB 1.242 33.054 31.823 -0.018 0.000 0.999 210 V HN 0.487 nan 8.190 nan 0.000 0.423 211 I N 2.533 123.105 120.570 0.003 0.000 2.947 211 I HA 0.872 5.044 4.170 0.002 0.000 0.314 211 I C -0.790 175.338 176.117 0.018 0.000 1.028 211 I CA -0.929 60.382 61.300 0.017 0.000 1.077 211 I CB 2.208 40.224 38.000 0.027 0.000 1.274 211 I HN 0.266 nan 8.210 nan 0.000 0.485 212 V N 2.148 122.081 119.914 0.032 0.000 2.459 212 V HA 0.292 4.413 4.120 0.002 0.000 0.295 212 V C -0.791 175.334 176.094 0.052 0.000 1.029 212 V CA -0.326 61.996 62.300 0.036 0.000 0.874 212 V CB 1.502 33.348 31.823 0.038 0.000 0.985 212 V HN 0.776 nan 8.190 nan 0.000 0.438 213 D N 7.054 127.487 120.400 0.055 0.000 2.443 213 D HA 0.329 4.970 4.640 0.002 0.000 0.221 213 D C -1.772 174.577 176.300 0.082 0.000 1.097 213 D CA -1.931 52.119 54.000 0.083 0.000 0.865 213 D CB 2.132 42.998 40.800 0.111 0.000 1.034 213 D HN 0.258 nan 8.370 nan 0.000 0.511 214 P HA 0.076 nan 4.420 nan 0.000 0.251 214 P C 0.898 178.225 177.300 0.045 0.000 1.223 214 P CA 0.065 63.202 63.100 0.060 0.000 0.796 214 P CB 0.718 32.454 31.700 0.061 0.000 1.068 215 S N -0.164 115.546 115.700 0.016 0.000 2.356 215 S HA -0.074 4.397 4.470 0.002 0.000 0.219 215 S C 1.728 176.258 174.600 -0.118 0.000 1.036 215 S CA 0.975 59.124 58.200 -0.085 0.000 0.965 215 S CB -1.050 62.035 63.200 -0.193 0.000 0.864 215 S HN 0.318 nan 8.310 nan 0.000 0.471 216 H N 1.691 120.802 119.070 0.068 0.000 2.387 216 H HA 0.008 4.565 4.556 0.002 0.000 0.299 216 H C -0.768 174.693 175.328 0.222 0.000 1.090 216 H CA 1.603 57.720 56.048 0.115 0.000 1.332 216 H CB -1.378 28.412 29.762 0.047 0.000 1.386 216 H HN 0.371 nan 8.280 nan 0.000 0.516 217 P HA -0.120 nan 4.420 nan 0.000 0.217 217 P C 1.375 178.771 177.300 0.161 0.000 1.150 217 P CA 1.749 65.013 63.100 0.275 0.000 0.832 217 P CB -0.032 31.770 31.700 0.170 0.000 0.787 218 A N -0.142 122.735 122.820 0.095 0.000 1.865 218 A HA 0.042 4.363 4.320 0.002 0.000 0.217 218 A C 2.266 179.868 177.584 0.030 0.000 1.191 218 A CA 2.717 54.781 52.037 0.045 0.000 0.623 218 A CB -1.811 17.205 19.000 0.025 0.000 0.826 218 A HN 0.291 nan 8.150 nan 0.000 0.444 219 G N -1.048 107.773 108.800 0.035 0.000 2.302 219 G HA2 -0.364 3.598 3.960 0.002 0.000 0.263 219 G HA3 -0.364 3.598 3.960 0.002 0.000 0.263 219 G C 0.408 175.302 174.900 -0.009 0.000 0.995 219 G CA 1.100 46.207 45.100 0.012 0.000 0.622 219 G HN 1.426 nan 8.290 nan 0.000 0.538 220 R N -1.193 119.302 120.500 -0.009 0.000 2.548 220 R HA 0.707 5.048 4.340 0.002 0.000 0.280 220 R C 0.953 177.249 176.300 -0.007 0.000 1.061 220 R CA -0.618 55.475 56.100 -0.012 0.000 0.915 220 R CB 1.003 31.295 30.300 -0.012 0.000 1.210 220 R HN 0.044 nan 8.270 nan 0.000 0.442 221 R N 0.680 121.175 120.500 -0.009 0.000 2.140 221 R HA -0.242 4.099 4.340 0.002 0.000 0.250 221 R C 1.908 178.214 176.300 0.010 0.000 1.150 221 R CA 2.773 58.873 56.100 -0.000 0.000 0.966 221 R CB -0.302 29.997 30.300 -0.002 0.000 0.869 221 R HN 0.865 nan 8.270 nan 0.000 0.445 222 S N 0.268 115.971 115.700 0.006 0.000 2.447 222 S HA -0.066 4.405 4.470 0.002 0.000 0.233 222 S C 1.804 176.412 174.600 0.013 0.000 1.006 222 S CA 0.898 59.104 58.200 0.009 0.000 0.957 222 S CB -0.151 63.051 63.200 0.005 0.000 0.773 222 S HN 0.284 nan 8.310 nan 0.000 0.507 223 L N 0.817 122.047 121.223 0.012 0.000 2.529 223 L HA 0.177 4.518 4.340 0.002 0.000 0.223 223 L C 2.242 179.126 176.870 0.023 0.000 1.113 223 L CA 0.009 54.858 54.840 0.016 0.000 0.861 223 L CB -0.275 41.791 42.059 0.012 0.000 1.012 223 L HN 0.194 nan 8.230 nan 0.000 0.461 224 V N 0.779 120.710 119.914 0.027 0.000 2.261 224 V HA -0.155 3.966 4.120 0.002 0.000 0.246 224 V C -0.080 176.044 176.094 0.050 0.000 1.047 224 V CA 1.938 64.260 62.300 0.038 0.000 1.015 224 V CB -1.505 30.341 31.823 0.038 0.000 0.642 224 V HN 0.321 nan 8.190 nan 0.000 0.446 225 P HA -0.221 nan 4.420 nan 0.000 0.216 225 P C 1.700 179.022 177.300 0.038 0.000 1.154 225 P CA 2.286 65.418 63.100 0.053 0.000 0.865 225 P CB -0.171 31.557 31.700 0.048 0.000 0.789 226 A N -0.797 122.039 122.820 0.027 0.000 1.902 226 A HA -0.152 4.169 4.320 0.002 0.000 0.217 226 A C 2.194 179.787 177.584 0.015 0.000 1.181 226 A CA 1.399 53.445 52.037 0.014 0.000 0.623 226 A CB -1.567 17.440 19.000 0.011 0.000 0.818 226 A HN 0.112 nan 8.150 nan 0.000 0.443 227 L N -0.945 120.293 121.223 0.026 0.000 2.093 227 L HA -0.149 4.192 4.340 0.002 0.000 0.208 227 L C 3.065 179.956 176.870 0.035 0.000 1.085 227 L CA 1.026 55.884 54.840 0.030 0.000 0.755 227 L CB -0.792 41.290 42.059 0.038 0.000 0.904 227 L HN 0.433 nan 8.230 nan 0.000 0.435 228 A N 0.790 123.638 122.820 0.046 0.000 1.902 228 A HA -0.210 4.111 4.320 0.002 0.000 0.217 228 A C 2.351 179.960 177.584 0.042 0.000 1.181 228 A CA 1.711 53.783 52.037 0.058 0.000 0.623 228 A CB -0.315 18.736 19.000 0.084 0.000 0.818 228 A HN 0.337 nan 8.150 nan 0.000 0.443 229 K N -0.157 120.257 120.400 0.023 0.000 2.057 229 K HA 0.017 4.338 4.320 0.002 0.000 0.206 229 K C 2.300 178.890 176.600 -0.017 0.000 1.050 229 K CA 1.072 57.354 56.287 -0.008 0.000 0.935 229 K CB -0.351 32.113 32.500 -0.059 0.000 0.715 229 K HN 0.415 nan 8.250 nan 0.000 0.439 230 A N 1.424 124.238 122.820 -0.009 0.000 1.908 230 A HA -0.123 4.198 4.320 0.002 0.000 0.218 230 A C 2.448 180.036 177.584 0.007 0.000 1.181 230 A CA 2.028 54.062 52.037 -0.005 0.000 0.627 230 A CB -1.344 17.657 19.000 0.003 0.000 0.818 230 A HN 0.432 nan 8.150 nan 0.000 0.445 231 G N -0.317 108.494 108.800 0.019 0.000 2.421 231 G HA2 -0.147 3.814 3.960 0.002 0.000 0.216 231 G HA3 -0.147 3.814 3.960 0.002 0.000 0.216 231 G C 1.569 176.483 174.900 0.023 0.000 1.171 231 G CA 1.035 46.150 45.100 0.024 0.000 0.775 231 G HN 0.430 nan 8.290 nan 0.000 0.543 232 L N 0.679 121.918 121.223 0.027 0.000 2.093 232 L HA 0.002 4.343 4.340 0.002 0.000 0.208 232 L C 3.386 180.265 176.870 0.016 0.000 1.085 232 L CA 0.871 55.727 54.840 0.027 0.000 0.755 232 L CB -0.359 41.723 42.059 0.037 0.000 0.904 232 L HN 0.299 nan 8.230 nan 0.000 0.435 233 A N 0.093 122.916 122.820 0.006 0.000 2.024 233 A HA -0.155 4.166 4.320 0.002 0.000 0.220 233 A C 2.407 179.994 177.584 0.005 0.000 1.164 233 A CA 1.625 53.661 52.037 -0.001 0.000 0.643 233 A CB -0.572 18.417 19.000 -0.019 0.000 0.806 233 A HN 0.406 nan 8.150 nan 0.000 0.451 234 A N -2.032 120.793 122.820 0.008 0.000 2.168 234 A HA 0.384 4.705 4.320 0.002 0.000 0.215 234 A C 1.751 179.343 177.584 0.014 0.000 1.152 234 A CA 1.416 53.460 52.037 0.012 0.000 0.716 234 A CB -0.673 18.335 19.000 0.014 0.000 0.794 234 A HN 1.839 nan 8.150 nan 0.000 0.465 235 G N -2.572 106.236 108.800 0.014 0.000 2.159 235 G HA2 0.212 4.173 3.960 0.002 0.000 0.170 235 G HA3 0.212 4.173 3.960 0.002 0.000 0.170 235 G C 0.345 175.254 174.900 0.015 0.000 1.007 235 G CA 0.060 45.169 45.100 0.015 0.000 0.672 235 G HN 1.429 nan 8.290 nan 0.000 0.507 236 A N 0.293 123.123 122.820 0.017 0.000 2.483 236 A HA 0.499 4.820 4.320 0.002 0.000 0.238 236 A C 1.059 178.654 177.584 0.018 0.000 1.070 236 A CA 0.732 52.780 52.037 0.017 0.000 0.770 236 A CB 0.280 19.294 19.000 0.023 0.000 1.008 236 A HN 0.218 nan 8.150 nan 0.000 0.497 237 D N 0.684 121.093 120.400 0.015 0.000 2.352 237 D HA 0.297 4.939 4.640 0.002 0.000 0.232 237 D C 0.838 177.147 176.300 0.014 0.000 1.055 237 D CA 1.547 55.553 54.000 0.011 0.000 0.891 237 D CB 0.137 40.942 40.800 0.008 0.000 0.897 237 D HN 0.872 nan 8.370 nan 0.000 0.529 238 G N -0.247 108.570 108.800 0.029 0.000 2.343 238 G HA2 0.310 4.271 3.960 0.002 0.000 0.289 238 G HA3 0.310 4.271 3.960 0.002 0.000 0.289 238 G C -1.944 172.994 174.900 0.063 0.000 1.295 238 G CA -0.941 44.187 45.100 0.048 0.000 0.869 238 G HN 0.068 nan 8.290 nan 0.000 0.522 239 L N -0.083 121.194 121.223 0.091 0.000 2.371 239 L HA 0.775 5.116 4.340 0.002 0.000 0.262 239 L C -0.717 176.213 176.870 0.100 0.000 1.006 239 L CA -0.958 53.941 54.840 0.099 0.000 0.818 239 L CB 2.591 44.730 42.059 0.134 0.000 1.354 239 L HN 0.642 nan 8.230 nan 0.000 0.415 240 I N 2.293 122.912 120.570 0.082 0.000 2.439 240 I HA 0.560 4.731 4.170 0.002 0.000 0.285 240 I C -1.403 174.748 176.117 0.056 0.000 1.021 240 I CA -0.522 60.819 61.300 0.068 0.000 1.091 240 I CB 1.556 39.593 38.000 0.061 0.000 1.242 240 I HN 0.249 nan 8.210 nan 0.000 0.439 241 V N 6.433 126.356 119.914 0.015 0.000 2.604 241 V HA 0.385 4.506 4.120 0.002 0.000 0.305 241 V C -0.266 175.761 176.094 -0.113 0.000 1.043 241 V CA -0.782 61.503 62.300 -0.025 0.000 0.888 241 V CB 1.910 33.741 31.823 0.012 0.000 0.995 241 V HN 0.654 nan 8.190 nan 0.000 0.429 242 E N 2.515 122.656 120.200 -0.097 0.000 2.290 242 E HA 0.498 4.849 4.350 0.002 0.000 0.277 242 E C -1.145 175.376 176.600 -0.132 0.000 1.035 242 E CA -0.161 56.175 56.400 -0.106 0.000 0.873 242 E CB 1.625 31.267 29.700 -0.096 0.000 1.029 242 E HN 0.461 nan 8.360 nan 0.000 0.419 243 V N 4.008 123.828 119.914 -0.157 0.000 2.623 243 V HA 0.239 4.360 4.120 0.002 0.000 0.304 243 V C -0.621 175.445 176.094 -0.047 0.000 1.054 243 V CA -0.864 61.340 62.300 -0.161 0.000 0.882 243 V CB 1.741 33.319 31.823 -0.408 0.000 1.002 243 V HN 0.669 nan 8.190 nan 0.000 0.424 244 H N 6.734 125.747 119.070 -0.095 0.000 2.771 244 H HA 0.430 4.987 4.556 0.002 0.000 0.361 244 H C -2.252 173.039 175.328 -0.061 0.000 1.108 244 H CA -1.816 54.187 56.048 -0.076 0.000 1.201 244 H CB 3.557 33.281 29.762 -0.063 0.000 1.681 244 H HN 0.328 nan 8.280 nan 0.000 0.534 245 P HA -0.086 nan 4.420 nan 0.000 0.218 245 P C -0.188 177.180 177.300 0.113 0.000 1.149 245 P CA 0.977 64.067 63.100 -0.017 0.000 0.817 245 P CB 0.755 32.374 31.700 -0.134 0.000 0.785 246 N N -1.143 117.764 118.700 0.346 0.000 2.725 246 N HA 0.169 4.911 4.740 0.002 0.000 0.248 246 N C -2.366 173.173 175.510 0.049 0.000 1.402 246 N CA -1.209 51.950 53.050 0.181 0.000 0.766 246 N CB 1.619 40.174 38.487 0.113 0.000 1.223 246 N HN -0.041 nan 8.380 nan 0.000 0.515 247 P HA -0.177 nan 4.420 nan 0.000 0.216 247 P C 0.855 177.983 177.300 -0.286 0.000 1.154 247 P CA 1.573 64.506 63.100 -0.278 0.000 0.865 247 P CB 0.461 32.098 31.700 -0.105 0.000 0.789 248 E N -0.507 119.603 120.200 -0.149 0.000 2.209 248 E HA -0.181 4.171 4.350 0.002 0.000 0.196 248 E C 1.602 178.126 176.600 -0.127 0.000 0.993 248 E CA 1.014 57.346 56.400 -0.113 0.000 0.819 248 E CB -0.886 28.775 29.700 -0.065 0.000 0.745 248 E HN 0.360 nan 8.360 nan 0.000 0.477 249 E N 0.308 120.421 120.200 -0.146 0.000 2.442 249 E HA 0.183 4.534 4.350 0.002 0.000 0.195 249 E C 0.459 176.956 176.600 -0.171 0.000 1.030 249 E CA 0.400 56.732 56.400 -0.113 0.000 0.869 249 E CB -0.154 29.523 29.700 -0.037 0.000 0.857 249 E HN 0.238 nan 8.360 nan 0.000 0.505 250 A N 1.015 123.625 122.820 -0.350 0.000 2.520 250 A HA 0.076 4.397 4.320 0.002 0.000 0.235 250 A C 1.087 178.561 177.584 -0.183 0.000 1.065 250 A CA 0.048 51.864 52.037 -0.369 0.000 0.764 250 A CB 0.154 18.814 19.000 -0.566 0.000 1.002 250 A HN 0.222 nan 8.150 nan 0.000 0.502 251 L N 1.227 122.353 121.223 -0.162 0.000 2.591 251 L HA 0.128 4.469 4.340 0.002 0.000 0.228 251 L C 0.721 177.569 176.870 -0.037 0.000 1.133 251 L CA 0.770 55.492 54.840 -0.197 0.000 0.880 251 L CB -0.596 41.121 42.059 -0.570 0.000 1.033 251 L HN 0.792 nan 8.230 nan 0.000 0.450 252 S N -2.952 112.752 115.700 0.007 0.000 2.537 252 S HA 0.339 4.811 4.470 0.002 0.000 0.270 252 S C -0.442 174.174 174.600 0.027 0.000 1.142 252 S CA -0.807 57.438 58.200 0.075 0.000 0.870 252 S CB 1.974 65.282 63.200 0.180 0.000 1.112 252 S HN 0.119 nan 8.310 nan 0.000 0.466 253 D N 0.484 120.904 120.400 0.033 0.000 2.751 253 D HA -0.194 4.447 4.640 0.002 0.000 0.233 253 D C 1.336 177.607 176.300 -0.047 0.000 1.149 253 D CA 1.108 55.112 54.000 0.008 0.000 0.682 253 D CB -1.293 39.517 40.800 0.018 0.000 1.068 253 D HN 0.899 nan 8.370 nan 0.000 0.429 254 A N 0.356 123.134 122.820 -0.071 0.000 1.917 254 A HA -0.296 4.026 4.320 0.002 0.000 0.219 254 A C 2.159 179.688 177.584 -0.092 0.000 1.182 254 A CA 1.668 53.633 52.037 -0.120 0.000 0.633 254 A CB -0.048 18.884 19.000 -0.113 0.000 0.819 254 A HN 0.228 nan 8.150 nan 0.000 0.448 255 K N -0.104 120.261 120.400 -0.058 0.000 2.147 255 K HA -0.182 4.140 4.320 0.002 0.000 0.205 255 K C 1.969 178.544 176.600 -0.042 0.000 1.049 255 K CA 1.706 57.967 56.287 -0.044 0.000 0.936 255 K CB -0.334 32.148 32.500 -0.031 0.000 0.722 255 K HN 0.956 nan 8.250 nan 0.000 0.446 256 Q N 0.235 120.006 119.800 -0.049 0.000 2.282 256 Q HA 0.087 4.428 4.340 0.002 0.000 0.206 256 Q C -0.056 175.910 176.000 -0.057 0.000 0.878 256 Q CA -0.089 55.683 55.803 -0.051 0.000 0.944 256 Q CB 0.295 28.993 28.738 -0.066 0.000 1.100 256 Q HN 0.166 nan 8.270 nan 0.000 0.509 257 Q N 1.648 121.414 119.800 -0.057 0.000 2.288 257 Q HA 0.335 4.676 4.340 0.002 0.000 0.258 257 Q C -0.593 175.400 176.000 -0.013 0.000 0.957 257 Q CA -0.256 55.523 55.803 -0.039 0.000 0.919 257 Q CB 1.556 30.278 28.738 -0.027 0.000 1.185 257 Q HN 0.315 nan 8.270 nan 0.000 0.408 258 L N 2.259 123.483 121.223 0.002 0.000 2.461 258 L HA 0.091 4.432 4.340 0.002 0.000 0.272 258 L C 1.015 177.913 176.870 0.046 0.000 1.197 258 L CA -0.185 54.677 54.840 0.037 0.000 0.836 258 L CB 0.172 42.282 42.059 0.084 0.000 1.105 258 L HN 0.711 nan 8.230 nan 0.000 0.477 259 T N -0.797 113.791 114.554 0.057 0.000 2.860 259 T HA 0.134 4.485 4.350 0.002 0.000 0.299 259 T C -1.855 172.900 174.700 0.092 0.000 1.045 259 T CA -1.535 60.602 62.100 0.061 0.000 1.071 259 T CB 0.906 69.802 68.868 0.047 0.000 0.985 259 T HN 0.376 nan 8.240 nan 0.000 0.537 260 P HA -0.068 nan 4.420 nan 0.000 0.216 260 P C 1.834 179.207 177.300 0.122 0.000 1.153 260 P CA 1.473 64.640 63.100 0.112 0.000 0.858 260 P CB -0.425 31.308 31.700 0.055 0.000 0.789 261 G N -0.113 108.730 108.800 0.072 0.000 2.421 261 G HA2 -0.255 3.706 3.960 0.002 0.000 0.216 261 G HA3 -0.255 3.706 3.960 0.002 0.000 0.216 261 G C 1.425 176.359 174.900 0.055 0.000 1.171 261 G CA 0.725 45.854 45.100 0.047 0.000 0.775 261 G HN 0.286 nan 8.290 nan 0.000 0.543 262 E N -0.550 119.696 120.200 0.077 0.000 2.106 262 E HA -0.054 4.297 4.350 0.002 0.000 0.192 262 E C 2.025 178.702 176.600 0.128 0.000 0.984 262 E CA 0.580 57.028 56.400 0.080 0.000 0.806 262 E CB -0.196 29.551 29.700 0.077 0.000 0.750 262 E HN 0.429 nan 8.360 nan 0.000 0.458 263 F N 1.330 121.283 119.950 0.005 0.000 2.146 263 F HA -0.064 4.464 4.527 0.002 0.000 0.298 263 F C 2.111 177.915 175.800 0.008 0.000 1.096 263 F CA 1.243 59.248 58.000 0.008 0.000 1.275 263 F CB -0.395 38.607 39.000 0.004 0.000 1.008 263 F HN -0.049 nan 8.300 nan 0.000 0.480 264 A N 0.681 123.457 122.820 -0.073 0.000 1.898 264 A HA -0.135 4.187 4.320 0.002 0.000 0.216 264 A C 2.381 179.870 177.584 -0.159 0.000 1.181 264 A CA 1.439 53.370 52.037 -0.175 0.000 0.620 264 A CB -0.630 18.340 19.000 -0.051 0.000 0.819 264 A HN 0.418 nan 8.150 nan 0.000 0.442 265 R N -1.038 119.413 120.500 -0.081 0.000 2.073 265 R HA -0.116 4.226 4.340 0.002 0.000 0.234 265 R C 2.146 178.408 176.300 -0.064 0.000 1.134 265 R CA 1.405 57.469 56.100 -0.060 0.000 0.952 265 R CB -0.706 29.577 30.300 -0.027 0.000 0.850 265 R HN 0.499 nan 8.270 nan 0.000 0.433 266 L N 1.004 122.187 121.223 -0.067 0.000 2.013 266 L HA -0.219 4.122 4.340 0.002 0.000 0.212 266 L C 2.129 178.939 176.870 -0.100 0.000 1.073 266 L CA 1.904 56.715 54.840 -0.049 0.000 0.753 266 L CB -0.422 41.641 42.059 0.007 0.000 0.890 266 L HN 0.143 nan 8.230 nan 0.000 0.432 267 M N -0.500 118.937 119.600 -0.271 0.000 2.149 267 M HA -0.105 4.377 4.480 0.002 0.000 0.261 267 M C 2.300 178.540 176.300 -0.100 0.000 1.064 267 M CA 1.581 56.730 55.300 -0.252 0.000 1.102 267 M CB -2.107 30.215 32.600 -0.463 0.000 1.369 267 M HN 0.489 nan 8.290 nan 0.000 0.408 268 G N 0.197 108.948 108.800 -0.083 0.000 2.418 268 G HA2 -0.197 3.764 3.960 0.002 0.000 0.217 268 G HA3 -0.197 3.764 3.960 0.002 0.000 0.217 268 G C 1.477 176.417 174.900 0.067 0.000 1.158 268 G CA 0.569 45.660 45.100 -0.015 0.000 0.771 268 G HN 0.379 nan 8.290 nan 0.000 0.545 269 E N 0.587 120.834 120.200 0.078 0.000 2.077 269 E HA -0.058 4.293 4.350 0.002 0.000 0.193 269 E C 2.706 179.490 176.600 0.307 0.000 0.989 269 E CA 0.497 57.023 56.400 0.211 0.000 0.800 269 E CB -0.440 29.374 29.700 0.189 0.000 0.746 269 E HN 0.465 nan 8.360 nan 0.000 0.452 270 L N 0.318 121.646 121.223 0.175 0.000 2.083 270 L HA -0.160 4.181 4.340 0.002 0.000 0.209 270 L C 2.687 179.642 176.870 0.140 0.000 1.083 270 L CA 1.145 56.078 54.840 0.156 0.000 0.752 270 L CB -0.371 41.736 42.059 0.080 0.000 0.899 270 L HN 0.044 nan 8.230 nan 0.000 0.433 271 R N -0.633 119.934 120.500 0.111 0.000 2.070 271 R HA -0.230 4.111 4.340 0.002 0.000 0.233 271 R C 2.212 178.571 176.300 0.098 0.000 1.137 271 R CA 2.022 58.175 56.100 0.089 0.000 0.945 271 R CB -0.631 29.712 30.300 0.072 0.000 0.845 271 R HN 0.532 nan 8.270 nan 0.000 0.430 272 W N 1.713 122.979 121.300 -0.056 0.000 2.302 272 W HA -0.268 4.393 4.660 0.002 0.000 0.320 272 W C 1.121 177.527 176.519 -0.188 0.000 1.241 272 W CA 1.545 58.800 57.345 -0.150 0.000 1.264 272 W CB -0.315 29.005 29.460 -0.234 0.000 1.154 272 W HN 0.281 nan 8.180 nan 0.000 0.483 273 H N 0.654 119.683 119.070 -0.069 0.000 2.547 273 H HA 0.095 4.653 4.556 0.002 0.000 0.266 273 H C 0.591 175.832 175.328 -0.145 0.000 0.988 273 H CA 1.076 57.017 56.048 -0.178 0.000 1.147 273 H CB -0.150 29.607 29.762 -0.008 0.000 1.365 273 H HN 0.193 nan 8.280 nan 0.000 0.589 274 R N 0.200 120.672 120.500 -0.047 0.000 3.416 274 R HA -0.177 4.165 4.340 0.002 0.000 0.263 274 R C 0.458 176.767 176.300 0.015 0.000 1.053 274 R CA 0.172 56.254 56.100 -0.031 0.000 0.705 274 R CB -1.985 28.268 30.300 -0.078 0.000 1.124 274 R HN 0.321 nan 8.270 nan 0.000 0.444 275 L N -0.359 120.896 121.223 0.053 0.000 2.585 275 L HA 0.208 4.550 4.340 0.002 0.000 0.226 275 L C 1.250 178.150 176.870 0.049 0.000 1.113 275 L CA 0.224 55.095 54.840 0.052 0.000 0.876 275 L CB 0.161 42.261 42.059 0.068 0.000 1.072 275 L HN 0.177 nan 8.230 nan 0.000 0.468 276 L N 0.000 121.255 121.223 0.053 0.000 2.949 276 L HA 0.000 4.341 4.340 0.002 0.000 0.249 276 L CA 0.000 54.878 54.840 0.063 0.000 0.813 276 L CB 0.000 42.106 42.059 0.079 0.000 0.961 276 L HN 0.000 nan 8.230 nan 0.000 0.502