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 3c61_1_C DATA FIRST_RESID 0 DATA SEQUENCE TMSLQVDLLN NTFANPFMNA AGVMCSTTED LVAMTESASG SLVSKSCTPA DATA SEQUENCE LREGNPTPRY RALPLGSINS MGLPNNGFDF YLAYAAEQHD YGRKPLFLSM DATA SEQUENCE SGLSVRENVE MCKRLAAVAT EKGVILELNL SCPNVPGKPQ VAYDFDAMRQ DATA SEQUENCE CLTAVSEVYP HSFGVKMPPY FDFAHFDAAA EILNEFPQVQ FITCINSIGN DATA SEQUENCE GLVIDAETES VVIKPKQGFG GLGGRYVLPT ALANVNAFYR RCPGKLIFGC DATA SEQUENCE GGVYTGEDAF LHVLAGASMV QVGTALHEEG PAIFERLTAE LLDVMAKKGY DATA SEQUENCE QTLDEFRGKV RTLD 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 0 T HA 0.000 nan 4.350 nan 0.000 0.228 0 T C 0.000 174.737 174.700 0.062 0.000 1.109 0 T CA 0.000 62.128 62.100 0.046 0.000 1.349 0 T CB 0.000 68.893 68.868 0.042 0.000 0.612 1 M N 1.877 121.518 119.600 0.068 0.000 2.572 1 M HA 0.770 5.251 4.480 0.001 0.000 0.299 1 M C -0.668 175.683 176.300 0.085 0.000 1.205 1 M CA -0.887 54.467 55.300 0.089 0.000 0.876 1 M CB 2.577 35.236 32.600 0.099 0.000 1.728 1 M HN 0.824 nan 8.290 nan 0.000 0.458 2 S N 1.080 116.837 115.700 0.095 0.000 2.548 2 S HA 0.550 5.020 4.470 0.001 0.000 0.276 2 S C -0.210 174.442 174.600 0.088 0.000 1.129 2 S CA -0.676 57.573 58.200 0.082 0.000 0.931 2 S CB 1.178 64.417 63.200 0.064 0.000 1.068 2 S HN 0.791 nan 8.310 nan 0.000 0.480 3 L N 3.167 124.442 121.223 0.086 0.000 2.611 3 L HA 0.286 4.626 4.340 0.001 0.000 0.229 3 L C 1.366 178.257 176.870 0.034 0.000 1.137 3 L CA 0.067 54.950 54.840 0.070 0.000 0.901 3 L CB -0.205 41.918 42.059 0.107 0.000 1.098 3 L HN 0.690 nan 8.230 nan 0.000 0.456 4 Q N 1.311 121.137 119.800 0.044 0.000 2.361 4 Q HA 0.196 4.536 4.340 0.001 0.000 0.276 4 Q C -1.049 174.967 176.000 0.028 0.000 1.022 4 Q CA 0.224 56.056 55.803 0.049 0.000 0.898 4 Q CB 1.154 29.922 28.738 0.051 0.000 1.246 4 Q HN 0.009 nan 8.270 nan 0.000 0.410 5 V N 4.110 124.065 119.914 0.067 0.000 2.709 5 V HA 0.340 4.461 4.120 0.001 0.000 0.308 5 V C -1.047 175.161 176.094 0.191 0.000 1.062 5 V CA -0.794 61.536 62.300 0.051 0.000 0.901 5 V CB 2.217 33.989 31.823 -0.087 0.000 1.003 5 V HN 0.846 nan 8.190 nan 0.000 0.425 6 D N 5.230 125.713 120.400 0.138 0.000 2.471 6 D HA 0.691 5.332 4.640 0.001 0.000 0.245 6 D C -0.981 175.423 176.300 0.174 0.000 1.116 6 D CA -0.114 53.987 54.000 0.168 0.000 0.853 6 D CB 2.464 43.317 40.800 0.087 0.000 1.123 6 D HN 0.440 nan 8.370 nan 0.000 0.540 7 L N -1.612 119.778 121.223 0.279 0.000 2.622 7 L HA 0.480 4.821 4.340 0.001 0.000 0.258 7 L C -0.062 176.987 176.870 0.299 0.000 0.996 7 L CA -1.066 53.921 54.840 0.245 0.000 0.858 7 L CB 1.165 43.344 42.059 0.201 0.000 1.449 7 L HN 0.322 nan 8.230 nan 0.000 0.411 8 L N 1.034 122.393 121.223 0.226 0.000 3.678 8 L HA -0.290 4.051 4.340 0.001 0.000 0.425 8 L C 0.198 177.150 176.870 0.137 0.000 1.240 8 L CA 0.742 55.706 54.840 0.206 0.000 0.876 8 L CB -1.646 40.578 42.059 0.275 0.000 1.766 8 L HN 0.983 nan 8.230 nan 0.000 0.917 9 N N -0.684 118.076 118.700 0.101 0.000 2.741 9 N HA -0.170 4.571 4.740 0.001 0.000 0.250 9 N C -0.013 175.494 175.510 -0.006 0.000 1.115 9 N CA 1.310 54.386 53.050 0.043 0.000 0.724 9 N CB -0.807 37.700 38.487 0.033 0.000 1.090 9 N HN 0.691 nan 8.380 nan 0.000 0.558 10 N N -0.531 118.164 118.700 -0.009 0.000 2.321 10 N HA 0.342 5.082 4.740 0.001 0.000 0.290 10 N C -0.864 174.531 175.510 -0.191 0.000 1.212 10 N CA -0.256 52.682 53.050 -0.187 0.000 0.767 10 N CB 2.291 40.525 38.487 -0.421 0.000 1.494 10 N HN -0.053 nan 8.380 nan 0.000 0.479 11 T N 0.813 115.185 114.554 -0.304 0.000 2.823 11 T HA 0.664 5.014 4.350 0.001 0.000 0.279 11 T C -1.304 173.183 174.700 -0.355 0.000 0.998 11 T CA -0.336 61.661 62.100 -0.171 0.000 0.994 11 T CB 0.035 68.859 68.868 -0.073 0.000 0.960 11 T HN 0.216 nan 8.240 nan 0.000 0.448 12 F N 2.535 122.479 119.950 -0.010 0.000 2.520 12 F HA 0.593 5.120 4.527 0.001 0.000 0.322 12 F C 1.180 176.970 175.800 -0.017 0.000 1.103 12 F CA -1.093 56.896 58.000 -0.017 0.000 0.926 12 F CB 1.574 40.547 39.000 -0.044 0.000 1.154 12 F HN 0.700 nan 8.300 nan 0.000 0.453 13 A N 2.785 125.692 122.820 0.145 0.000 1.969 13 A HA -0.024 4.297 4.320 0.001 0.000 0.218 13 A C 0.362 178.008 177.584 0.103 0.000 1.169 13 A CA 1.815 53.910 52.037 0.096 0.000 0.635 13 A CB -0.798 18.246 19.000 0.074 0.000 0.810 13 A HN 0.893 nan 8.150 nan 0.000 0.445 14 N N -3.855 114.912 118.700 0.112 0.000 2.927 14 N HA 0.382 5.122 4.740 0.001 0.000 0.248 14 N C -2.940 172.534 175.510 -0.060 0.000 1.443 14 N CA -1.255 51.836 53.050 0.067 0.000 0.870 14 N CB 0.885 39.485 38.487 0.188 0.000 1.444 14 N HN -0.204 nan 8.380 nan 0.000 0.519 15 P HA 0.138 nan 4.420 nan 0.000 0.245 15 P C -0.686 176.299 177.300 -0.525 0.000 1.212 15 P CA 0.410 63.212 63.100 -0.496 0.000 0.774 15 P CB -0.070 31.269 31.700 -0.601 0.000 0.999 16 F N 2.204 122.090 119.950 -0.107 0.000 2.399 16 F HA 0.381 4.909 4.527 0.001 0.000 0.342 16 F C 1.315 176.995 175.800 -0.200 0.000 1.106 16 F CA -0.148 57.818 58.000 -0.057 0.000 1.196 16 F CB 0.388 39.491 39.000 0.171 0.000 1.163 16 F HN -0.135 nan 8.300 nan 0.000 0.547 17 M N 1.537 121.175 119.600 0.063 0.000 2.813 17 M HA 0.455 4.935 4.480 0.001 0.000 0.270 17 M C -1.357 175.038 176.300 0.159 0.000 1.267 17 M CA -1.237 54.013 55.300 -0.084 0.000 0.822 17 M CB 2.097 34.620 32.600 -0.129 0.000 1.671 17 M HN 0.509 nan 8.290 nan 0.000 0.468 18 N N 1.182 119.969 118.700 0.145 0.000 2.444 18 N HA 0.467 5.207 4.740 0.001 0.000 0.255 18 N C -0.699 174.861 175.510 0.084 0.000 1.255 18 N CA -0.207 52.967 53.050 0.206 0.000 0.933 18 N CB 0.961 39.547 38.487 0.165 0.000 1.143 18 N HN 0.826 nan 8.380 nan 0.000 0.453 19 A N 0.229 123.092 122.820 0.071 0.000 2.354 19 A HA 0.560 4.881 4.320 0.001 0.000 0.269 19 A C 0.509 178.113 177.584 0.034 0.000 1.109 19 A CA -0.458 51.602 52.037 0.038 0.000 0.800 19 A CB -0.159 18.863 19.000 0.038 0.000 1.045 19 A HN 0.965 nan 8.150 nan 0.000 0.489 20 A N 0.823 123.656 122.820 0.021 0.000 2.498 20 A HA 0.488 4.809 4.320 0.001 0.000 0.239 20 A C 1.603 179.191 177.584 0.008 0.000 1.068 20 A CA 0.852 52.893 52.037 0.006 0.000 0.766 20 A CB -0.525 18.474 19.000 -0.000 0.000 1.003 20 A HN 2.733 nan 8.150 nan 0.000 0.497 21 G N 0.286 109.082 108.800 -0.006 0.000 2.284 21 G HA2 -0.168 3.793 3.960 0.001 0.000 0.230 21 G HA3 -0.168 3.793 3.960 0.001 0.000 0.230 21 G C 0.175 175.093 174.900 0.030 0.000 1.021 21 G CA 0.181 45.288 45.100 0.011 0.000 0.619 21 G HN 1.593 nan 8.290 nan 0.000 0.510 22 V N 1.695 121.632 119.914 0.039 0.000 2.417 22 V HA 0.664 4.785 4.120 0.001 0.000 0.291 22 V C 1.065 177.174 176.094 0.024 0.000 1.024 22 V CA 0.359 62.688 62.300 0.049 0.000 0.861 22 V CB 1.476 33.345 31.823 0.076 0.000 0.985 22 V HN 0.703 nan 8.190 nan 0.000 0.436 23 M N 4.859 124.450 119.600 -0.015 0.000 2.175 23 M HA -0.217 4.263 4.480 0.001 0.000 0.192 23 M C 0.296 176.601 176.300 0.008 0.000 0.473 23 M CA 1.225 56.513 55.300 -0.021 0.000 0.414 23 M CB -0.633 31.957 32.600 -0.016 0.000 1.069 23 M HN 1.052 nan 8.290 nan 0.000 0.933 24 C N -3.565 115.738 119.300 0.006 0.000 3.823 24 C HA 0.444 4.905 4.460 0.001 0.000 0.312 24 C C 1.350 176.376 174.990 0.060 0.000 2.628 24 C CA 0.003 59.028 59.018 0.012 0.000 1.581 24 C CB -0.342 27.397 27.740 -0.002 0.000 3.295 24 C HN 0.552 nan 8.230 nan 0.000 0.382 25 S N 1.614 117.363 115.700 0.081 0.000 2.468 25 S HA 0.153 4.623 4.470 0.001 0.000 0.226 25 S C 1.133 175.853 174.600 0.199 0.000 1.051 25 S CA 1.309 59.609 58.200 0.167 0.000 0.943 25 S CB 0.259 63.497 63.200 0.062 0.000 0.810 25 S HN 0.929 nan 8.310 nan 0.000 0.509 26 T N -0.789 113.823 114.554 0.097 0.000 2.948 26 T HA 0.363 4.714 4.350 0.001 0.000 0.285 26 T C 1.126 175.922 174.700 0.161 0.000 1.019 26 T CA -0.409 61.736 62.100 0.075 0.000 1.013 26 T CB 1.127 70.000 68.868 0.008 0.000 1.117 26 T HN -0.064 nan 8.240 nan 0.000 0.533 27 T N 0.786 115.490 114.554 0.249 0.000 2.720 27 T HA -0.113 4.237 4.350 0.001 0.000 0.268 27 T C 1.744 176.471 174.700 0.046 0.000 1.037 27 T CA 1.819 63.997 62.100 0.130 0.000 1.144 27 T CB -0.401 68.563 68.868 0.160 0.000 0.864 27 T HN 0.746 nan 8.240 nan 0.000 0.444 28 E N 0.752 120.981 120.200 0.049 0.000 2.085 28 E HA -0.168 4.182 4.350 0.001 0.000 0.194 28 E C 2.113 178.721 176.600 0.014 0.000 0.994 28 E CA 1.178 57.595 56.400 0.028 0.000 0.801 28 E CB -0.150 29.561 29.700 0.018 0.000 0.743 28 E HN 0.429 nan 8.360 nan 0.000 0.453 29 D N 0.714 121.118 120.400 0.007 0.000 2.092 29 D HA -0.159 4.482 4.640 0.001 0.000 0.193 29 D C 2.112 178.406 176.300 -0.011 0.000 0.994 29 D CA 0.979 54.978 54.000 -0.001 0.000 0.828 29 D CB -0.263 40.538 40.800 0.003 0.000 0.963 29 D HN 0.147 nan 8.370 nan 0.000 0.450 30 L N 0.202 121.384 121.223 -0.068 0.000 2.056 30 L HA -0.118 4.223 4.340 0.001 0.000 0.207 30 L C 2.589 179.460 176.870 0.000 0.000 1.078 30 L CA 0.465 55.210 54.840 -0.158 0.000 0.749 30 L CB -0.307 41.359 42.059 -0.655 0.000 0.901 30 L HN -0.073 nan 8.230 nan 0.000 0.433 31 V N 0.097 120.033 119.914 0.036 0.000 2.343 31 V HA -0.281 3.840 4.120 0.001 0.000 0.247 31 V C 2.750 178.885 176.094 0.068 0.000 1.051 31 V CA 1.801 64.160 62.300 0.100 0.000 1.036 31 V CB -0.810 31.065 31.823 0.086 0.000 0.654 31 V HN 0.475 nan 8.190 nan 0.000 0.451 32 A N -0.678 122.170 122.820 0.046 0.000 1.902 32 A HA -0.213 4.108 4.320 0.001 0.000 0.217 32 A C 2.228 179.848 177.584 0.060 0.000 1.181 32 A CA 1.906 53.971 52.037 0.046 0.000 0.623 32 A CB -0.460 18.561 19.000 0.034 0.000 0.818 32 A HN 0.392 nan 8.150 nan 0.000 0.443 33 M N -0.337 119.300 119.600 0.062 0.000 2.159 33 M HA -0.105 4.376 4.480 0.001 0.000 0.263 33 M C 2.162 178.487 176.300 0.042 0.000 1.063 33 M CA 1.992 57.326 55.300 0.057 0.000 1.110 33 M CB -1.831 30.798 32.600 0.048 0.000 1.374 33 M HN 0.449 nan 8.290 nan 0.000 0.411 34 T N 0.150 114.758 114.554 0.090 0.000 2.777 34 T HA -0.121 4.229 4.350 0.001 0.000 0.266 34 T C 1.662 176.383 174.700 0.035 0.000 1.040 34 T CA 1.202 63.362 62.100 0.100 0.000 1.141 34 T CB -0.151 68.808 68.868 0.153 0.000 0.868 34 T HN 0.468 nan 8.240 nan 0.000 0.444 35 E N 1.482 121.704 120.200 0.035 0.000 2.268 35 E HA -0.015 4.336 4.350 0.001 0.000 0.195 35 E C 1.416 178.033 176.600 0.029 0.000 0.995 35 E CA 0.274 56.688 56.400 0.023 0.000 0.836 35 E CB 0.026 29.742 29.700 0.026 0.000 0.763 35 E HN 0.491 nan 8.360 nan 0.000 0.491 36 S N 0.071 115.794 115.700 0.038 0.000 2.617 36 S HA 0.238 4.708 4.470 0.001 0.000 0.259 36 S C 1.111 175.727 174.600 0.028 0.000 1.301 36 S CA -0.129 58.108 58.200 0.063 0.000 0.984 36 S CB 1.435 64.710 63.200 0.125 0.000 0.954 36 S HN 0.103 nan 8.310 nan 0.000 0.572 37 A N 0.910 123.774 122.820 0.073 0.000 2.235 37 A HA 0.282 4.603 4.320 0.001 0.000 0.208 37 A C 1.265 178.843 177.584 -0.010 0.000 1.172 37 A CA 0.331 52.404 52.037 0.060 0.000 0.786 37 A CB -1.441 17.625 19.000 0.110 0.000 0.804 37 A HN 1.200 nan 8.150 nan 0.000 0.479 38 S N -1.052 114.496 115.700 -0.254 0.000 2.573 38 S HA 0.333 4.803 4.470 0.001 0.000 0.277 38 S C 1.339 175.851 174.600 -0.146 0.000 1.346 38 S CA -0.026 57.875 58.200 -0.499 0.000 1.034 38 S CB 1.165 63.669 63.200 -1.160 0.000 0.879 38 S HN 0.540 nan 8.310 nan 0.000 0.528 39 G N 0.824 109.600 108.800 -0.040 0.000 2.422 39 G HA2 0.206 4.167 3.960 0.001 0.000 0.218 39 G HA3 0.206 4.167 3.960 0.001 0.000 0.218 39 G C 0.576 175.579 174.900 0.172 0.000 1.140 39 G CA 0.713 45.868 45.100 0.092 0.000 0.775 39 G HN 0.919 nan 8.290 nan 0.000 0.545 40 S N -1.901 113.839 115.700 0.067 0.000 2.757 40 S HA 0.706 5.176 4.470 0.001 0.000 0.285 40 S C -1.753 172.870 174.600 0.039 0.000 1.196 40 S CA -0.361 57.942 58.200 0.172 0.000 0.856 40 S CB 0.872 64.340 63.200 0.446 0.000 1.212 40 S HN 0.847 nan 8.310 nan 0.000 0.516 41 L N -0.591 120.713 121.223 0.134 0.000 2.622 41 L HA 0.996 5.337 4.340 0.001 0.000 0.258 41 L C -1.652 175.321 176.870 0.171 0.000 0.996 41 L CA -0.909 53.977 54.840 0.078 0.000 0.858 41 L CB 1.634 43.716 42.059 0.038 0.000 1.449 41 L HN 0.538 nan 8.230 nan 0.000 0.411 42 V N 1.346 121.327 119.914 0.111 0.000 2.638 42 V HA 0.670 4.791 4.120 0.001 0.000 0.306 42 V C 0.061 176.188 176.094 0.055 0.000 1.052 42 V CA 0.290 62.672 62.300 0.138 0.000 0.885 42 V CB 2.359 34.249 31.823 0.111 0.000 0.999 42 V HN 1.127 nan 8.190 nan 0.000 0.424 43 S N 5.007 120.732 115.700 0.042 0.000 2.592 43 S HA 0.446 4.917 4.470 0.001 0.000 0.271 43 S C -0.069 174.408 174.600 -0.205 0.000 1.326 43 S CA -0.492 57.668 58.200 -0.066 0.000 1.024 43 S CB 0.944 64.141 63.200 -0.005 0.000 0.921 43 S HN 0.934 nan 8.310 nan 0.000 0.527 44 K N 1.923 122.111 120.400 -0.353 0.000 2.530 44 K HA 0.039 4.360 4.320 0.001 0.000 0.280 44 K C -0.205 176.167 176.600 -0.379 0.000 1.004 44 K CA 0.546 56.631 56.287 -0.336 0.000 1.071 44 K CB -0.318 31.992 32.500 -0.317 0.000 0.876 44 K HN 0.599 nan 8.250 nan 0.000 0.487 45 S N 3.725 119.322 115.700 -0.173 0.000 2.596 45 S HA -0.008 4.463 4.470 0.001 0.000 0.298 45 S C 0.169 174.708 174.600 -0.103 0.000 1.255 45 S CA -0.130 58.004 58.200 -0.111 0.000 1.083 45 S CB -1.028 62.138 63.200 -0.057 0.000 0.837 45 S HN 0.710 nan 8.310 nan 0.000 0.499 46 C N 3.251 122.521 119.300 -0.051 0.000 2.399 46 C HA 0.942 5.403 4.460 0.001 0.000 0.348 46 C C 0.539 175.581 174.990 0.088 0.000 1.183 46 C CA -0.888 58.175 59.018 0.074 0.000 2.023 46 C CB 0.615 28.513 27.740 0.264 0.000 2.361 46 C HN 0.795 nan 8.230 nan 0.000 0.521 47 T N -1.725 112.905 114.554 0.126 0.000 2.940 47 T HA 0.615 4.965 4.350 0.001 0.000 0.288 47 T C -2.274 172.502 174.700 0.127 0.000 1.045 47 T CA -1.444 60.702 62.100 0.075 0.000 1.018 47 T CB 1.354 70.252 68.868 0.050 0.000 1.151 47 T HN 0.376 nan 8.240 nan 0.000 0.529 48 P HA 0.103 nan 4.420 nan 0.000 0.215 48 P C 0.215 177.601 177.300 0.144 0.000 1.153 48 P CA 1.065 64.224 63.100 0.098 0.000 0.853 48 P CB -0.083 31.630 31.700 0.022 0.000 0.788 49 A N -1.079 121.800 122.820 0.099 0.000 2.320 49 A HA 0.485 4.805 4.320 0.001 0.000 0.334 49 A C -0.380 177.255 177.584 0.086 0.000 1.147 49 A CA -0.916 51.173 52.037 0.086 0.000 0.820 49 A CB 0.079 19.111 19.000 0.054 0.000 1.218 49 A HN 0.135 nan 8.150 nan 0.000 0.482 50 L N 0.941 122.204 121.223 0.066 0.000 2.543 50 L HA 0.198 4.539 4.340 0.001 0.000 0.285 50 L C 0.121 177.012 176.870 0.034 0.000 1.236 50 L CA 0.590 55.455 54.840 0.041 0.000 0.871 50 L CB 0.194 42.254 42.059 0.002 0.000 1.121 50 L HN 0.748 nan 8.230 nan 0.000 0.501 51 R N 3.367 123.886 120.500 0.032 0.000 2.532 51 R HA 0.201 4.542 4.340 0.001 0.000 0.297 51 R C 0.152 176.460 176.300 0.013 0.000 0.984 51 R CA -0.835 55.280 56.100 0.024 0.000 0.884 51 R CB 1.643 31.961 30.300 0.030 0.000 1.182 51 R HN 0.643 nan 8.270 nan 0.000 0.442 52 E N 1.327 121.532 120.200 0.008 0.000 2.274 52 E HA 0.018 4.369 4.350 0.001 0.000 0.194 52 E C 1.009 177.616 176.600 0.011 0.000 0.996 52 E CA 0.979 57.382 56.400 0.005 0.000 0.840 52 E CB 0.098 29.800 29.700 0.004 0.000 0.772 52 E HN 0.953 nan 8.360 nan 0.000 0.491 53 G N 1.343 110.152 108.800 0.016 0.000 2.698 53 G HA2 -0.226 3.735 3.960 0.001 0.000 0.225 53 G HA3 -0.226 3.735 3.960 0.001 0.000 0.225 53 G C -0.234 174.678 174.900 0.020 0.000 1.345 53 G CA -0.336 44.775 45.100 0.020 0.000 0.871 53 G HN 0.155 nan 8.290 nan 0.000 0.540 54 N N 1.357 120.072 118.700 0.025 0.000 2.399 54 N HA 0.487 5.228 4.740 0.001 0.000 0.250 54 N C -2.211 173.315 175.510 0.027 0.000 1.272 54 N CA -0.805 52.261 53.050 0.026 0.000 0.928 54 N CB -0.080 38.425 38.487 0.030 0.000 1.158 54 N HN 0.384 nan 8.380 nan 0.000 0.463 55 P HA 0.031 nan 4.420 nan 0.000 0.266 55 P C -0.181 177.137 177.300 0.030 0.000 1.195 55 P CA 0.349 63.464 63.100 0.024 0.000 0.768 55 P CB 0.377 32.090 31.700 0.022 0.000 0.838 56 T N 4.009 118.580 114.554 0.029 0.000 2.909 56 T HA 0.458 4.809 4.350 0.001 0.000 0.286 56 T C -2.254 172.465 174.700 0.032 0.000 1.002 56 T CA -1.428 60.693 62.100 0.036 0.000 1.074 56 T CB 0.111 68.999 68.868 0.033 0.000 0.984 56 T HN 0.239 nan 8.240 nan 0.000 0.495 57 P HA 0.422 nan 4.420 nan 0.000 0.284 57 P C -0.137 177.196 177.300 0.054 0.000 1.253 57 P CA -0.493 62.638 63.100 0.052 0.000 0.800 57 P CB 0.618 32.347 31.700 0.049 0.000 0.961 58 R N 1.026 121.575 120.500 0.082 0.000 2.538 58 R HA 0.257 4.598 4.340 0.001 0.000 0.372 58 R C -0.998 175.375 176.300 0.121 0.000 0.950 58 R CA -0.324 55.823 56.100 0.080 0.000 1.168 58 R CB 0.194 30.540 30.300 0.076 0.000 1.542 58 R HN 0.428 nan 8.270 nan 0.000 0.536 59 Y N 0.964 121.263 120.300 -0.002 0.000 2.457 59 Y HA 0.597 5.147 4.550 0.001 0.000 0.343 59 Y C -1.489 174.393 175.900 -0.030 0.000 0.994 59 Y CA -1.282 56.799 58.100 -0.032 0.000 1.031 59 Y CB 1.938 40.371 38.460 -0.045 0.000 1.246 59 Y HN 0.083 nan 8.280 nan 0.000 0.449 60 R N 4.335 124.471 120.500 -0.608 0.000 2.514 60 R HA 0.809 5.150 4.340 0.001 0.000 0.296 60 R C -1.695 174.302 176.300 -0.505 0.000 1.012 60 R CA -0.349 55.548 56.100 -0.340 0.000 0.897 60 R CB 1.294 31.490 30.300 -0.173 0.000 1.184 60 R HN 0.796 nan 8.270 nan 0.000 0.440 61 A N 5.192 127.903 122.820 -0.182 0.000 2.401 61 A HA 0.577 4.898 4.320 0.001 0.000 0.259 61 A C -0.709 176.859 177.584 -0.026 0.000 1.103 61 A CA -0.244 51.763 52.037 -0.051 0.000 0.789 61 A CB 0.202 19.296 19.000 0.157 0.000 1.035 61 A HN 0.666 nan 8.150 nan 0.000 0.491 62 L N 2.446 123.672 121.223 0.005 0.000 2.333 62 L HA 0.410 4.751 4.340 0.001 0.000 0.263 62 L C -1.720 175.161 176.870 0.019 0.000 1.014 62 L CA -1.983 52.875 54.840 0.030 0.000 0.820 62 L CB 2.015 44.133 42.059 0.098 0.000 1.352 62 L HN 0.427 nan 8.230 nan 0.000 0.421 63 P HA -0.103 nan 4.420 nan 0.000 0.216 63 P C 1.128 178.351 177.300 -0.128 0.000 1.150 63 P CA 1.353 64.422 63.100 -0.051 0.000 0.843 63 P CB 0.257 31.928 31.700 -0.049 0.000 0.787 64 L N -3.359 117.738 121.223 -0.210 0.000 2.667 64 L HA 0.407 4.748 4.340 0.001 0.000 0.232 64 L C 1.310 177.919 176.870 -0.435 0.000 1.138 64 L CA 0.126 54.684 54.840 -0.469 0.000 0.921 64 L CB 0.038 41.596 42.059 -0.836 0.000 1.180 64 L HN 0.132 nan 8.230 nan 0.000 0.487 65 G N -0.171 108.597 108.800 -0.053 0.000 2.341 65 G HA2 0.078 4.039 3.960 0.001 0.000 0.059 65 G HA3 0.078 4.039 3.960 0.001 0.000 0.059 65 G C -0.908 174.086 174.900 0.156 0.000 0.897 65 G CA 0.293 45.494 45.100 0.169 0.000 1.142 65 G HN 0.196 nan 8.290 nan 0.000 0.433 66 S N -1.029 114.760 115.700 0.148 0.000 2.588 66 S HA 0.771 5.241 4.470 0.001 0.000 0.269 66 S C -1.328 173.191 174.600 -0.135 0.000 1.157 66 S CA -0.251 57.887 58.200 -0.103 0.000 0.824 66 S CB 2.065 65.139 63.200 -0.209 0.000 1.126 66 S HN 1.628 nan 8.310 nan 0.000 0.464 67 I N 1.679 122.065 120.570 -0.307 0.000 2.647 67 I HA 0.717 4.887 4.170 0.001 0.000 0.295 67 I C -1.935 174.005 176.117 -0.295 0.000 1.078 67 I CA -0.645 60.516 61.300 -0.231 0.000 1.048 67 I CB 1.961 39.851 38.000 -0.183 0.000 1.239 67 I HN 1.095 nan 8.210 nan 0.000 0.421 68 N N 3.048 121.669 118.700 -0.132 0.000 2.331 68 N HA 0.395 5.136 4.740 0.001 0.000 0.280 68 N C -1.707 173.812 175.510 0.015 0.000 1.155 68 N CA -0.685 52.342 53.050 -0.039 0.000 0.822 68 N CB 2.169 40.720 38.487 0.108 0.000 1.619 68 N HN 0.256 nan 8.380 nan 0.000 0.476 69 S N 2.101 117.825 115.700 0.040 0.000 2.062 69 S HA 0.257 4.728 4.470 0.001 0.000 0.163 69 S C 0.740 175.373 174.600 0.055 0.000 1.612 69 S CA -0.682 57.546 58.200 0.046 0.000 1.251 69 S CB -0.401 62.826 63.200 0.046 0.000 1.174 69 S HN 0.664 nan 8.310 nan 0.000 0.428 70 M N 1.559 121.198 119.600 0.066 0.000 2.080 70 M HA 0.012 4.493 4.480 0.001 0.000 0.260 70 M C 1.751 178.077 176.300 0.043 0.000 1.068 70 M CA 1.795 57.135 55.300 0.065 0.000 1.109 70 M CB -0.776 31.864 32.600 0.067 0.000 1.342 70 M HN 0.822 nan 8.290 nan 0.000 0.405 71 G N 0.981 109.801 108.800 0.033 0.000 2.212 71 G HA2 -0.238 3.723 3.960 0.001 0.000 0.255 71 G HA3 -0.238 3.723 3.960 0.001 0.000 0.255 71 G C 0.211 175.122 174.900 0.018 0.000 1.062 71 G CA 0.010 45.123 45.100 0.022 0.000 0.815 71 G HN 0.556 nan 8.290 nan 0.000 0.497 72 L N -1.912 119.320 121.223 0.017 0.000 3.739 72 L HA -0.136 4.205 4.340 0.001 0.000 0.442 72 L C -1.301 175.582 176.870 0.022 0.000 1.241 72 L CA 0.554 55.402 54.840 0.013 0.000 0.819 72 L CB -1.225 40.838 42.059 0.006 0.000 1.679 72 L HN 0.412 nan 8.230 nan 0.000 0.889 73 P HA 0.145 nan 4.420 nan 0.000 0.267 73 P C -0.537 176.785 177.300 0.037 0.000 1.209 73 P CA 0.358 63.473 63.100 0.025 0.000 0.763 73 P CB 0.901 32.614 31.700 0.021 0.000 0.816 74 N N 1.123 119.856 118.700 0.056 0.000 2.859 74 N HA 0.189 4.930 4.740 0.001 0.000 0.250 74 N C -0.010 175.564 175.510 0.107 0.000 1.341 74 N CA -0.858 52.271 53.050 0.132 0.000 0.881 74 N CB 0.086 38.673 38.487 0.166 0.000 1.516 74 N HN -0.129 nan 8.380 nan 0.000 0.503 75 N N -0.239 118.516 118.700 0.091 0.000 2.521 75 N HA 0.219 4.960 4.740 0.001 0.000 0.188 75 N C 0.255 175.742 175.510 -0.039 0.000 1.146 75 N CA 1.303 54.218 53.050 -0.226 0.000 0.893 75 N CB -0.303 37.577 38.487 -1.012 0.000 0.975 75 N HN 0.914 nan 8.380 nan 0.000 0.451 76 G N 0.255 109.181 108.800 0.211 0.000 2.690 76 G HA2 -0.259 3.701 3.960 0.001 0.000 0.686 76 G HA3 -0.259 3.701 3.960 0.001 0.000 0.686 76 G C 0.314 175.443 174.900 0.381 0.000 1.277 76 G CA -0.320 44.933 45.100 0.255 0.000 0.799 76 G HN 0.090 nan 8.290 nan 0.000 0.613 77 F N 1.033 121.120 119.950 0.228 0.000 2.120 77 F HA -0.082 4.445 4.527 0.001 0.000 0.300 77 F C 2.206 178.125 175.800 0.197 0.000 1.095 77 F CA 2.720 60.865 58.000 0.240 0.000 1.249 77 F CB -0.103 38.979 39.000 0.138 0.000 0.995 77 F HN 0.499 nan 8.300 nan 0.000 0.480 78 D N -0.101 120.300 120.400 0.001 0.000 2.123 78 D HA -0.250 4.391 4.640 0.001 0.000 0.196 78 D C 2.098 178.310 176.300 -0.147 0.000 0.992 78 D CA 1.641 55.557 54.000 -0.140 0.000 0.833 78 D CB -0.855 39.950 40.800 0.009 0.000 0.954 78 D HN 0.411 nan 8.370 nan 0.000 0.455 79 F N 0.270 120.078 119.950 -0.238 0.000 2.102 79 F HA -0.266 4.261 4.527 0.001 0.000 0.298 79 F C 1.956 177.525 175.800 -0.385 0.000 1.105 79 F CA 1.432 59.221 58.000 -0.353 0.000 1.239 79 F CB -0.354 38.331 39.000 -0.524 0.000 0.991 79 F HN -0.047 nan 8.300 nan 0.000 0.474 80 Y N -0.514 119.835 120.300 0.082 0.000 2.314 80 Y HA -0.101 4.450 4.550 0.001 0.000 0.293 80 Y C 2.116 177.964 175.900 -0.086 0.000 1.129 80 Y CA 0.921 59.037 58.100 0.027 0.000 1.201 80 Y CB -0.997 37.550 38.460 0.145 0.000 0.999 80 Y HN 0.151 nan 8.280 nan 0.000 0.541 81 L N 0.291 121.398 121.223 -0.193 0.000 2.046 81 L HA -0.132 4.208 4.340 0.001 0.000 0.208 81 L C 2.397 179.168 176.870 -0.165 0.000 1.077 81 L CA 1.908 56.577 54.840 -0.284 0.000 0.747 81 L CB -1.053 40.603 42.059 -0.671 0.000 0.896 81 L HN 0.149 nan 8.230 nan 0.000 0.432 82 A N -1.393 121.305 122.820 -0.203 0.000 1.877 82 A HA -0.306 4.014 4.320 0.001 0.000 0.216 82 A C 2.311 179.805 177.584 -0.150 0.000 1.186 82 A CA 1.865 53.797 52.037 -0.174 0.000 0.620 82 A CB -1.280 17.596 19.000 -0.207 0.000 0.822 82 A HN 0.613 nan 8.150 nan 0.000 0.443 83 Y N 0.736 120.851 120.300 -0.308 0.000 2.114 83 Y HA -0.213 4.338 4.550 0.001 0.000 0.282 83 Y C 2.646 178.520 175.900 -0.044 0.000 1.165 83 Y CA 1.674 59.648 58.100 -0.210 0.000 1.148 83 Y CB -0.554 37.756 38.460 -0.249 0.000 0.972 83 Y HN 0.306 nan 8.280 nan 0.000 0.504 84 A N -0.047 122.755 122.820 -0.030 0.000 1.969 84 A HA -0.030 4.290 4.320 0.001 0.000 0.218 84 A C 2.341 179.969 177.584 0.075 0.000 1.169 84 A CA 1.750 53.801 52.037 0.024 0.000 0.635 84 A CB -1.307 17.766 19.000 0.121 0.000 0.810 84 A HN 0.604 nan 8.150 nan 0.000 0.445 85 A N -0.645 122.168 122.820 -0.012 0.000 1.935 85 A HA 0.053 4.374 4.320 0.001 0.000 0.214 85 A C 1.830 179.395 177.584 -0.031 0.000 1.178 85 A CA 1.435 53.461 52.037 -0.019 0.000 0.640 85 A CB -0.137 18.837 19.000 -0.044 0.000 0.825 85 A HN 0.558 nan 8.150 nan 0.000 0.447 86 E N -1.671 118.485 120.200 -0.073 0.000 2.421 86 E HA 0.067 4.418 4.350 0.001 0.000 0.209 86 E C 1.792 178.328 176.600 -0.107 0.000 0.871 86 E CA 0.353 56.706 56.400 -0.078 0.000 1.064 86 E CB 0.288 29.939 29.700 -0.081 0.000 1.075 86 E HN 0.638 nan 8.360 nan 0.000 0.513 87 Q N -0.373 119.303 119.800 -0.207 0.000 2.511 87 Q HA 0.088 4.428 4.340 0.001 0.000 0.236 87 Q C 0.308 176.077 176.000 -0.385 0.000 0.893 87 Q CA -0.074 55.579 55.803 -0.250 0.000 0.947 87 Q CB 0.282 28.905 28.738 -0.192 0.000 1.110 87 Q HN 0.150 nan 8.270 nan 0.000 0.591 88 H N 2.013 120.583 119.070 -0.835 0.000 3.034 88 H HA -0.040 4.516 4.556 0.001 0.000 0.324 88 H C -0.616 174.444 175.328 -0.446 0.000 1.015 88 H CA 0.252 55.783 56.048 -0.862 0.000 1.429 88 H CB 0.449 29.521 29.762 -1.149 0.000 1.429 88 H HN -0.064 nan 8.280 nan 0.000 0.585 89 D N 4.505 124.270 120.400 -1.059 0.000 2.470 89 D HA -0.046 4.595 4.640 0.001 0.000 0.226 89 D C 0.047 175.878 176.300 -0.781 0.000 1.196 89 D CA 0.085 53.681 54.000 -0.673 0.000 0.979 89 D CB -0.457 40.102 40.800 -0.401 0.000 1.059 89 D HN 0.590 nan 8.370 nan 0.000 0.515 90 Y N 1.153 121.246 120.300 -0.345 0.000 2.509 90 Y HA 0.058 4.609 4.550 0.001 0.000 0.293 90 Y C 2.463 178.294 175.900 -0.115 0.000 1.133 90 Y CA 0.714 58.747 58.100 -0.111 0.000 1.283 90 Y CB 0.135 38.575 38.460 -0.033 0.000 1.001 90 Y HN 0.470 nan 8.280 nan 0.000 0.555 91 G N -0.028 108.767 108.800 -0.008 0.000 2.432 91 G HA2 -0.267 3.694 3.960 0.001 0.000 0.219 91 G HA3 -0.267 3.694 3.960 0.001 0.000 0.219 91 G C 1.740 176.611 174.900 -0.049 0.000 1.135 91 G CA 0.883 45.966 45.100 -0.029 0.000 0.767 91 G HN 0.324 nan 8.290 nan 0.000 0.550 92 R N 0.451 120.898 120.500 -0.088 0.000 2.064 92 R HA 0.186 4.527 4.340 0.001 0.000 0.221 92 R C 0.699 176.976 176.300 -0.038 0.000 1.136 92 R CA 1.171 57.229 56.100 -0.071 0.000 0.980 92 R CB 0.036 30.277 30.300 -0.098 0.000 0.876 92 R HN 0.390 nan 8.270 nan 0.000 0.437 93 K N -0.958 119.432 120.400 -0.017 0.000 2.597 93 K HA 0.405 4.726 4.320 0.001 0.000 0.282 93 K C -3.112 173.549 176.600 0.102 0.000 0.975 93 K CA -2.051 54.252 56.287 0.028 0.000 0.867 93 K CB 2.154 34.692 32.500 0.063 0.000 1.465 93 K HN -0.213 nan 8.250 nan 0.000 0.417 94 P HA 0.145 nan 4.420 nan 0.000 0.272 94 P C -1.211 176.070 177.300 -0.031 0.000 1.240 94 P CA -0.611 62.477 63.100 -0.020 0.000 0.791 94 P CB 0.397 31.947 31.700 -0.249 0.000 0.978 95 L N 1.954 123.078 121.223 -0.165 0.000 2.385 95 L HA 0.575 4.916 4.340 0.001 0.000 0.273 95 L C -1.521 175.251 176.870 -0.164 0.000 0.990 95 L CA -0.427 54.261 54.840 -0.253 0.000 0.821 95 L CB 0.666 42.345 42.059 -0.633 0.000 1.279 95 L HN 0.116 nan 8.230 nan 0.000 0.412 96 F N 4.806 124.794 119.950 0.063 0.000 2.425 96 F HA 0.606 5.133 4.527 0.001 0.000 0.331 96 F C -0.255 175.608 175.800 0.105 0.000 1.085 96 F CA -0.481 57.599 58.000 0.134 0.000 1.028 96 F CB 1.745 40.845 39.000 0.167 0.000 1.177 96 F HN 0.375 nan 8.300 nan 0.000 0.487 97 L N 2.288 123.696 121.223 0.308 0.000 2.343 97 L HA 0.499 4.840 4.340 0.001 0.000 0.278 97 L C -0.384 176.594 176.870 0.180 0.000 0.996 97 L CA -0.276 54.689 54.840 0.209 0.000 0.831 97 L CB 1.319 43.502 42.059 0.207 0.000 1.232 97 L HN 0.610 nan 8.230 nan 0.000 0.413 98 S N 6.160 121.919 115.700 0.097 0.000 2.513 98 S HA 0.550 5.021 4.470 0.001 0.000 0.276 98 S C -0.445 174.162 174.600 0.011 0.000 1.254 98 S CA -0.609 57.621 58.200 0.050 0.000 1.053 98 S CB 0.710 63.917 63.200 0.011 0.000 0.958 98 S HN 0.728 nan 8.310 nan 0.000 0.491 99 M N 4.676 124.272 119.600 -0.008 0.000 2.321 99 M HA 0.442 4.923 4.480 0.001 0.000 0.315 99 M C -0.826 175.434 176.300 -0.067 0.000 1.052 99 M CA -0.250 55.029 55.300 -0.035 0.000 0.936 99 M CB 1.823 34.368 32.600 -0.092 0.000 1.639 99 M HN 0.608 nan 8.290 nan 0.000 0.433 100 S N 3.566 119.231 115.700 -0.058 0.000 2.300 100 S HA 0.441 4.911 4.470 0.001 0.000 0.172 100 S C -0.034 174.530 174.600 -0.060 0.000 1.484 100 S CA -0.476 57.687 58.200 -0.062 0.000 1.265 100 S CB 0.135 63.307 63.200 -0.047 0.000 1.313 100 S HN 0.990 nan 8.310 nan 0.000 0.387 101 G N 1.442 110.189 108.800 -0.087 0.000 2.414 101 G HA2 0.247 4.208 3.960 0.001 0.000 0.236 101 G HA3 0.247 4.208 3.960 0.001 0.000 0.236 101 G C 0.749 175.610 174.900 -0.064 0.000 1.293 101 G CA -0.335 44.714 45.100 -0.085 0.000 0.869 101 G HN 0.678 nan 8.290 nan 0.000 0.556 102 L N 1.180 122.374 121.223 -0.048 0.000 2.599 102 L HA 0.156 4.497 4.340 0.001 0.000 0.230 102 L C 1.304 178.150 176.870 -0.039 0.000 1.141 102 L CA 0.482 55.300 54.840 -0.038 0.000 0.877 102 L CB -0.631 41.413 42.059 -0.025 0.000 1.009 102 L HN 0.633 nan 8.230 nan 0.000 0.447 103 S N -3.283 112.388 115.700 -0.048 0.000 2.607 103 S HA 0.343 4.813 4.470 0.001 0.000 0.273 103 S C 0.590 175.154 174.600 -0.060 0.000 1.148 103 S CA -0.795 57.378 58.200 -0.045 0.000 0.833 103 S CB 1.896 65.074 63.200 -0.035 0.000 1.130 103 S HN -0.234 nan 8.310 nan 0.000 0.470 104 V N 1.648 121.530 119.914 -0.053 0.000 2.332 104 V HA -0.179 3.941 4.120 0.001 0.000 0.248 104 V C 2.891 178.943 176.094 -0.070 0.000 1.055 104 V CA 2.499 64.761 62.300 -0.064 0.000 1.038 104 V CB -1.156 30.640 31.823 -0.044 0.000 0.651 104 V HN 0.979 nan 8.190 nan 0.000 0.450 105 R N 0.217 120.685 120.500 -0.053 0.000 2.096 105 R HA -0.230 4.111 4.340 0.001 0.000 0.240 105 R C 2.272 178.528 176.300 -0.073 0.000 1.139 105 R CA 2.217 58.286 56.100 -0.052 0.000 0.952 105 R CB -0.304 29.975 30.300 -0.035 0.000 0.854 105 R HN 0.635 nan 8.270 nan 0.000 0.436 106 E N -0.132 120.021 120.200 -0.078 0.000 2.051 106 E HA -0.182 4.168 4.350 0.001 0.000 0.192 106 E C 1.843 178.346 176.600 -0.161 0.000 0.991 106 E CA 1.212 57.550 56.400 -0.104 0.000 0.799 106 E CB -0.124 29.525 29.700 -0.085 0.000 0.748 106 E HN 0.427 nan 8.360 nan 0.000 0.449 107 N N 0.532 119.137 118.700 -0.158 0.000 2.120 107 N HA -0.129 4.611 4.740 0.001 0.000 0.188 107 N C 1.970 177.349 175.510 -0.219 0.000 1.024 107 N CA 0.806 53.730 53.050 -0.210 0.000 0.852 107 N CB -0.313 38.056 38.487 -0.196 0.000 1.003 107 N HN 0.007 nan 8.380 nan 0.000 0.424 108 V N 1.914 121.734 119.914 -0.156 0.000 2.295 108 V HA -0.194 3.927 4.120 0.001 0.000 0.246 108 V C 2.494 178.519 176.094 -0.115 0.000 1.049 108 V CA 1.688 63.914 62.300 -0.122 0.000 1.024 108 V CB -0.528 31.249 31.823 -0.076 0.000 0.648 108 V HN 0.422 nan 8.190 nan 0.000 0.447 109 E N -0.018 120.111 120.200 -0.120 0.000 2.058 109 E HA -0.271 4.080 4.350 0.001 0.000 0.194 109 E C 2.230 178.723 176.600 -0.179 0.000 0.997 109 E CA 1.977 58.312 56.400 -0.108 0.000 0.801 109 E CB -0.194 29.449 29.700 -0.094 0.000 0.746 109 E HN 0.564 nan 8.360 nan 0.000 0.450 110 M N 0.172 119.556 119.600 -0.361 0.000 2.132 110 M HA -0.151 4.330 4.480 0.001 0.000 0.263 110 M C 2.674 178.740 176.300 -0.390 0.000 1.065 110 M CA 1.207 56.057 55.300 -0.750 0.000 1.122 110 M CB -0.261 31.654 32.600 -1.141 0.000 1.365 110 M HN 0.309 nan 8.290 nan 0.000 0.411 111 C N 0.569 119.713 119.300 -0.259 0.000 2.425 111 C HA -0.110 4.351 4.460 0.001 0.000 0.277 111 C C 2.620 177.688 174.990 0.129 0.000 1.280 111 C CA 0.811 59.757 59.018 -0.120 0.000 1.744 111 C CB -0.873 26.713 27.740 -0.257 0.000 1.989 111 C HN 0.491 nan 8.230 nan 0.000 0.491 112 K N 0.336 120.771 120.400 0.058 0.000 2.063 112 K HA -0.148 4.172 4.320 0.001 0.000 0.208 112 K C 2.314 179.000 176.600 0.143 0.000 1.048 112 K CA 1.347 57.693 56.287 0.097 0.000 0.928 112 K CB -0.187 32.340 32.500 0.045 0.000 0.713 112 K HN 0.533 nan 8.250 nan 0.000 0.442 113 R N 0.289 120.889 120.500 0.167 0.000 2.093 113 R HA -0.044 4.297 4.340 0.001 0.000 0.224 113 R C 2.317 178.806 176.300 0.315 0.000 1.101 113 R CA 0.525 56.775 56.100 0.250 0.000 0.979 113 R CB -0.360 30.163 30.300 0.371 0.000 0.877 113 R HN 0.114 nan 8.270 nan 0.000 0.441 114 L N 1.336 122.807 121.223 0.413 0.000 2.083 114 L HA -0.068 4.273 4.340 0.001 0.000 0.209 114 L C 2.260 179.347 176.870 0.361 0.000 1.083 114 L CA 1.674 56.762 54.840 0.413 0.000 0.752 114 L CB -0.677 41.633 42.059 0.417 0.000 0.899 114 L HN 0.107 nan 8.230 nan 0.000 0.433 115 A N -0.272 122.782 122.820 0.391 0.000 1.927 115 A HA -0.276 4.044 4.320 0.001 0.000 0.220 115 A C 2.464 180.157 177.584 0.181 0.000 1.185 115 A CA 2.360 54.552 52.037 0.258 0.000 0.639 115 A CB -1.249 17.843 19.000 0.153 0.000 0.820 115 A HN 0.601 nan 8.150 nan 0.000 0.451 116 A N -1.034 121.869 122.820 0.138 0.000 1.929 116 A HA 0.099 4.419 4.320 0.001 0.000 0.216 116 A C 2.193 179.804 177.584 0.045 0.000 1.176 116 A CA 1.638 53.725 52.037 0.084 0.000 0.628 116 A CB -0.700 18.339 19.000 0.064 0.000 0.816 116 A HN 0.435 nan 8.150 nan 0.000 0.444 117 V N -0.196 119.752 119.914 0.055 0.000 2.453 117 V HA -0.155 3.966 4.120 0.001 0.000 0.247 117 V C 3.001 179.073 176.094 -0.037 0.000 1.048 117 V CA 1.533 63.840 62.300 0.012 0.000 1.049 117 V CB -1.187 30.657 31.823 0.035 0.000 0.672 117 V HN 0.584 nan 8.190 nan 0.000 0.457 118 A N 0.283 123.080 122.820 -0.039 0.000 1.883 118 A HA -0.264 4.056 4.320 0.001 0.000 0.217 118 A C 2.420 179.807 177.584 -0.329 0.000 1.186 118 A CA 2.754 54.657 52.037 -0.224 0.000 0.624 118 A CB -1.101 17.659 19.000 -0.399 0.000 0.822 118 A HN 0.489 nan 8.150 nan 0.000 0.444 119 T N -0.105 114.335 114.554 -0.189 0.000 2.708 119 T HA -0.143 4.208 4.350 0.001 0.000 0.266 119 T C 1.780 176.436 174.700 -0.072 0.000 1.037 119 T CA 1.862 63.947 62.100 -0.025 0.000 1.146 119 T CB -0.250 68.687 68.868 0.114 0.000 0.865 119 T HN 0.696 nan 8.240 nan 0.000 0.435 120 E N 0.021 120.172 120.200 -0.082 0.000 2.170 120 E HA 0.036 4.387 4.350 0.001 0.000 0.191 120 E C 2.071 178.560 176.600 -0.185 0.000 0.981 120 E CA 0.581 56.920 56.400 -0.102 0.000 0.830 120 E CB 0.229 29.886 29.700 -0.070 0.000 0.775 120 E HN 0.160 nan 8.360 nan 0.000 0.470 121 K N -1.276 118.972 120.400 -0.253 0.000 2.435 121 K HA 0.182 4.502 4.320 0.001 0.000 0.199 121 K C 1.013 177.217 176.600 -0.659 0.000 1.153 121 K CA 0.767 56.750 56.287 -0.507 0.000 0.974 121 K CB 1.709 33.926 32.500 -0.471 0.000 0.997 121 K HN 0.213 nan 8.250 nan 0.000 0.547 122 G N 2.031 110.625 108.800 -0.345 0.000 2.141 122 G HA2 -0.242 3.719 3.960 0.001 0.000 0.242 122 G HA3 -0.242 3.719 3.960 0.001 0.000 0.242 122 G C 0.189 175.029 174.900 -0.100 0.000 0.982 122 G CA 0.313 45.271 45.100 -0.237 0.000 0.662 122 G HN 0.168 nan 8.290 nan 0.000 0.527 123 V N 0.856 120.768 119.914 -0.004 0.000 2.788 123 V HA 0.434 4.555 4.120 0.001 0.000 0.307 123 V C 0.757 176.868 176.094 0.029 0.000 1.069 123 V CA 0.495 62.853 62.300 0.096 0.000 1.173 123 V CB 0.634 32.553 31.823 0.159 0.000 0.925 123 V HN 0.312 nan 8.190 nan 0.000 0.492 124 I N 6.608 127.175 120.570 -0.004 0.000 2.433 124 I HA 0.336 4.507 4.170 0.001 0.000 0.292 124 I C -0.457 175.852 176.117 0.320 0.000 1.001 124 I CA -0.807 60.550 61.300 0.094 0.000 1.119 124 I CB 1.706 39.604 38.000 -0.170 0.000 1.289 124 I HN 0.528 nan 8.210 nan 0.000 0.438 125 L N 6.596 128.051 121.223 0.387 0.000 2.360 125 L HA 0.263 4.604 4.340 0.001 0.000 0.276 125 L C 0.064 177.180 176.870 0.410 0.000 1.121 125 L CA 0.497 55.509 54.840 0.288 0.000 0.845 125 L CB 0.516 42.566 42.059 -0.015 0.000 1.143 125 L HN 0.614 nan 8.230 nan 0.000 0.452 126 E N 4.831 125.236 120.200 0.340 0.000 2.102 126 E HA 0.266 4.616 4.350 0.001 0.000 0.263 126 E C -1.427 175.199 176.600 0.043 0.000 0.894 126 E CA -0.898 55.634 56.400 0.220 0.000 0.746 126 E CB 1.083 30.966 29.700 0.305 0.000 1.129 126 E HN 0.636 nan 8.360 nan 0.000 0.416 127 L N 5.324 126.529 121.223 -0.030 0.000 2.281 127 L HA 0.289 4.629 4.340 0.001 0.000 0.285 127 L C -0.526 176.296 176.870 -0.080 0.000 1.074 127 L CA -0.213 54.574 54.840 -0.088 0.000 0.817 127 L CB 0.758 42.744 42.059 -0.123 0.000 1.168 127 L HN 0.419 nan 8.230 nan 0.000 0.434 128 N N 5.178 123.832 118.700 -0.077 0.000 2.415 128 N HA 0.171 4.911 4.740 0.001 0.000 0.246 128 N C -0.094 175.363 175.510 -0.087 0.000 1.078 128 N CA 0.012 53.017 53.050 -0.074 0.000 0.942 128 N CB 0.390 38.841 38.487 -0.060 0.000 1.140 128 N HN 0.734 nan 8.380 nan 0.000 0.501 129 L N 1.932 123.098 121.223 -0.094 0.000 2.741 129 L HA 0.193 4.534 4.340 0.001 0.000 0.237 129 L C 0.693 177.482 176.870 -0.135 0.000 1.178 129 L CA -0.053 54.730 54.840 -0.095 0.000 0.973 129 L CB -0.101 41.916 42.059 -0.070 0.000 1.255 129 L HN 0.546 nan 8.230 nan 0.000 0.498 130 S N -2.932 112.681 115.700 -0.145 0.000 3.053 130 S HA 0.056 4.526 4.470 0.001 0.000 0.255 130 S C 0.094 174.598 174.600 -0.160 0.000 0.976 130 S CA -0.558 57.518 58.200 -0.206 0.000 1.159 130 S CB -0.393 62.685 63.200 -0.203 0.000 1.110 130 S HN 0.255 nan 8.310 nan 0.000 0.633 131 C N 5.221 124.455 119.300 -0.111 0.000 2.624 131 C HA 0.530 4.991 4.460 0.001 0.000 0.397 131 C C -1.514 173.435 174.990 -0.069 0.000 1.331 131 C CA -1.168 57.806 59.018 -0.072 0.000 1.716 131 C CB 0.384 28.094 27.740 -0.049 0.000 2.452 131 C HN 0.496 nan 8.230 nan 0.000 0.586 132 P HA 0.169 nan 4.420 nan 0.000 0.269 132 P C -0.021 177.279 177.300 -0.001 0.000 1.478 132 P CA 0.506 63.590 63.100 -0.026 0.000 1.045 132 P CB -0.193 31.503 31.700 -0.007 0.000 1.512 133 N N -1.201 117.498 118.700 -0.002 0.000 2.159 133 N HA 0.097 4.837 4.740 0.001 0.000 0.217 133 N C -0.462 175.052 175.510 0.007 0.000 1.223 133 N CA -0.111 52.947 53.050 0.012 0.000 0.896 133 N CB 0.904 39.404 38.487 0.022 0.000 1.064 133 N HN -0.152 nan 8.380 nan 0.000 0.518 134 V N 3.397 123.309 119.914 -0.004 0.000 2.389 134 V HA 0.246 4.367 4.120 0.001 0.000 0.264 134 V C -2.131 173.958 176.094 -0.009 0.000 1.049 134 V CA -1.636 60.661 62.300 -0.005 0.000 0.932 134 V CB 0.585 32.402 31.823 -0.010 0.000 1.011 134 V HN -0.038 nan 8.190 nan 0.000 0.475 135 P HA 0.174 nan 4.420 nan 0.000 0.262 135 P C 1.039 178.329 177.300 -0.017 0.000 1.182 135 P CA 1.301 64.393 63.100 -0.013 0.000 0.761 135 P CB 0.547 32.243 31.700 -0.008 0.000 0.795 136 G N 2.200 110.986 108.800 -0.023 0.000 2.179 136 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 136 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 136 G C 0.005 174.893 174.900 -0.019 0.000 0.977 136 G CA -0.152 44.935 45.100 -0.022 0.000 0.641 136 G HN 0.567 nan 8.290 nan 0.000 0.533 137 K N 1.492 121.880 120.400 -0.020 0.000 2.579 137 K HA 0.353 4.674 4.320 0.001 0.000 0.225 137 K C -2.492 174.095 176.600 -0.022 0.000 0.992 137 K CA -1.543 54.732 56.287 -0.020 0.000 1.018 137 K CB 2.540 35.027 32.500 -0.022 0.000 1.249 137 K HN 0.156 nan 8.250 nan 0.000 0.489 138 P HA 0.018 nan 4.420 nan 0.000 0.271 138 P C -0.641 176.639 177.300 -0.033 0.000 1.233 138 P CA -0.402 62.696 63.100 -0.004 0.000 0.789 138 P CB 0.569 32.282 31.700 0.022 0.000 0.951 139 Q N 0.015 119.774 119.800 -0.069 0.000 2.239 139 Q HA 0.021 4.362 4.340 0.001 0.000 0.286 139 Q C 1.263 177.184 176.000 -0.130 0.000 1.102 139 Q CA 0.196 55.880 55.803 -0.198 0.000 0.936 139 Q CB -0.169 28.236 28.738 -0.554 0.000 1.127 139 Q HN 0.118 nan 8.270 nan 0.000 0.380 140 V N 2.533 122.388 119.914 -0.098 0.000 2.469 140 V HA -0.336 3.785 4.120 0.001 0.000 0.251 140 V C 1.751 177.837 176.094 -0.013 0.000 1.064 140 V CA 2.313 64.588 62.300 -0.043 0.000 1.066 140 V CB -0.660 31.139 31.823 -0.039 0.000 0.667 140 V HN 0.964 nan 8.190 nan 0.000 0.461 141 A N -1.862 120.924 122.820 -0.056 0.000 2.168 141 A HA -0.107 4.214 4.320 0.001 0.000 0.215 141 A C 1.736 179.421 177.584 0.167 0.000 1.152 141 A CA 0.814 52.898 52.037 0.079 0.000 0.716 141 A CB -0.481 18.537 19.000 0.029 0.000 0.794 141 A HN 0.587 nan 8.150 nan 0.000 0.465 142 Y N -0.162 120.106 120.300 -0.053 0.000 2.471 142 Y HA 0.203 4.754 4.550 0.001 0.000 0.286 142 Y C 0.132 175.870 175.900 -0.269 0.000 1.188 142 Y CA -0.769 57.241 58.100 -0.150 0.000 1.286 142 Y CB -0.004 38.400 38.460 -0.093 0.000 1.072 142 Y HN 0.285 nan 8.280 nan 0.000 0.517 143 D N -0.891 119.451 120.400 -0.096 0.000 2.358 143 D HA 0.135 4.776 4.640 0.001 0.000 0.253 143 D C 0.251 176.556 176.300 0.009 0.000 1.288 143 D CA -0.401 53.552 54.000 -0.078 0.000 0.950 143 D CB 0.061 40.865 40.800 0.007 0.000 1.197 143 D HN -0.133 nan 8.370 nan 0.000 0.550 144 F N 1.243 121.282 119.950 0.149 0.000 2.186 144 F HA -0.062 4.466 4.527 0.001 0.000 0.299 144 F C 1.964 177.824 175.800 0.101 0.000 1.090 144 F CA 0.624 58.702 58.000 0.129 0.000 1.307 144 F CB -0.180 38.886 39.000 0.109 0.000 1.019 144 F HN 0.342 nan 8.300 nan 0.000 0.489 145 D N 0.176 120.725 120.400 0.248 0.000 2.097 145 D HA -0.151 4.490 4.640 0.001 0.000 0.195 145 D C 2.415 178.793 176.300 0.130 0.000 0.989 145 D CA 1.522 55.619 54.000 0.163 0.000 0.827 145 D CB -0.672 40.197 40.800 0.115 0.000 0.966 145 D HN 0.223 nan 8.370 nan 0.000 0.456 146 A N 1.080 123.963 122.820 0.105 0.000 1.908 146 A HA -0.191 4.129 4.320 0.001 0.000 0.218 146 A C 2.230 179.858 177.584 0.074 0.000 1.181 146 A CA 1.817 53.896 52.037 0.070 0.000 0.627 146 A CB -0.670 18.357 19.000 0.045 0.000 0.818 146 A HN 0.238 nan 8.150 nan 0.000 0.445 147 M N -0.959 118.712 119.600 0.119 0.000 2.086 147 M HA -0.170 4.310 4.480 0.001 0.000 0.261 147 M C 2.337 178.688 176.300 0.085 0.000 1.067 147 M CA 2.120 57.488 55.300 0.113 0.000 1.116 147 M CB -0.181 32.555 32.600 0.226 0.000 1.348 147 M HN 0.468 nan 8.290 nan 0.000 0.407 148 R N -0.114 120.485 120.500 0.165 0.000 2.081 148 R HA -0.244 4.096 4.340 0.001 0.000 0.235 148 R C 2.281 178.675 176.300 0.157 0.000 1.131 148 R CA 2.308 58.542 56.100 0.224 0.000 0.960 148 R CB -0.455 30.002 30.300 0.262 0.000 0.856 148 R HN 0.631 nan 8.270 nan 0.000 0.436 149 Q N -0.111 119.752 119.800 0.106 0.000 2.050 149 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 149 Q C 2.288 178.296 176.000 0.014 0.000 0.980 149 Q CA 2.021 57.867 55.803 0.071 0.000 0.840 149 Q CB -0.366 28.405 28.738 0.054 0.000 0.898 149 Q HN 0.493 nan 8.270 nan 0.000 0.424 150 C N 0.190 119.476 119.300 -0.023 0.000 2.413 150 C HA -0.123 4.338 4.460 0.001 0.000 0.276 150 C C 2.541 177.446 174.990 -0.142 0.000 1.236 150 C CA 0.953 59.926 59.018 -0.075 0.000 1.735 150 C CB -1.175 26.520 27.740 -0.075 0.000 2.031 150 C HN 0.668 nan 8.230 nan 0.000 0.474 151 L N 0.254 121.323 121.223 -0.256 0.000 2.083 151 L HA -0.114 4.227 4.340 0.001 0.000 0.209 151 L C 2.751 179.377 176.870 -0.407 0.000 1.083 151 L CA 2.003 56.524 54.840 -0.533 0.000 0.752 151 L CB -1.099 40.206 42.059 -1.257 0.000 0.899 151 L HN 0.397 nan 8.230 nan 0.000 0.433 152 T N 0.088 114.581 114.554 -0.102 0.000 2.674 152 T HA -0.202 4.149 4.350 0.001 0.000 0.265 152 T C 2.058 176.816 174.700 0.097 0.000 1.039 152 T CA 1.484 63.715 62.100 0.217 0.000 1.150 152 T CB -0.306 68.718 68.868 0.261 0.000 0.864 152 T HN 0.449 nan 8.240 nan 0.000 0.427 153 A N 0.869 123.706 122.820 0.027 0.000 1.908 153 A HA -0.073 4.248 4.320 0.001 0.000 0.218 153 A C 2.608 180.177 177.584 -0.025 0.000 1.181 153 A CA 1.546 53.584 52.037 0.002 0.000 0.627 153 A CB -1.058 17.929 19.000 -0.021 0.000 0.818 153 A HN 0.357 nan 8.150 nan 0.000 0.445 154 V N -0.444 119.420 119.914 -0.082 0.000 2.307 154 V HA -0.193 3.928 4.120 0.001 0.000 0.245 154 V C 2.776 178.846 176.094 -0.039 0.000 1.045 154 V CA 2.240 64.446 62.300 -0.156 0.000 1.024 154 V CB -0.800 30.805 31.823 -0.364 0.000 0.651 154 V HN 0.552 nan 8.190 nan 0.000 0.449 155 S N -0.594 115.156 115.700 0.083 0.000 2.383 155 S HA -0.264 4.207 4.470 0.001 0.000 0.229 155 S C 1.948 176.651 174.600 0.172 0.000 1.030 155 S CA 1.709 60.057 58.200 0.247 0.000 1.002 155 S CB -0.301 63.104 63.200 0.341 0.000 0.829 155 S HN 0.663 nan 8.310 nan 0.000 0.467 156 E N 0.168 120.440 120.200 0.119 0.000 2.118 156 E HA -0.132 4.219 4.350 0.001 0.000 0.195 156 E C 1.993 178.632 176.600 0.065 0.000 0.992 156 E CA 1.555 58.005 56.400 0.084 0.000 0.804 156 E CB -0.017 29.722 29.700 0.065 0.000 0.741 156 E HN 0.566 nan 8.360 nan 0.000 0.458 157 V N -2.461 117.493 119.914 0.066 0.000 3.644 157 V HA 0.119 4.239 4.120 0.001 0.000 0.267 157 V C 0.005 176.171 176.094 0.119 0.000 1.277 157 V CA -0.097 62.241 62.300 0.064 0.000 1.096 157 V CB -0.122 31.724 31.823 0.038 0.000 0.828 157 V HN 0.088 nan 8.190 nan 0.000 0.446 158 Y N 3.897 124.182 120.300 -0.024 0.000 2.388 158 Y HA 0.685 5.236 4.550 0.001 0.000 0.328 158 Y C -2.571 173.341 175.900 0.020 0.000 0.963 158 Y CA -2.887 55.209 58.100 -0.007 0.000 1.240 158 Y CB 2.487 40.893 38.460 -0.090 0.000 1.118 158 Y HN 0.077 nan 8.280 nan 0.000 0.484 159 P HA 0.170 nan 4.420 nan 0.000 0.228 159 P C -1.015 175.864 177.300 -0.702 0.000 1.764 159 P CA 0.650 63.508 63.100 -0.404 0.000 0.929 159 P CB 0.025 31.484 31.700 -0.402 0.000 1.675 160 H N -1.716 117.191 119.070 -0.272 0.000 2.985 160 H HA 0.288 4.845 4.556 0.001 0.000 0.360 160 H C 0.036 175.495 175.328 0.219 0.000 1.221 160 H CA -0.635 55.343 56.048 -0.115 0.000 1.121 160 H CB 1.783 31.370 29.762 -0.293 0.000 1.854 160 H HN -0.099 nan 8.280 nan 0.000 0.551 161 S N 1.254 117.166 115.700 0.354 0.000 2.568 161 S HA 0.311 4.782 4.470 0.001 0.000 0.282 161 S C -0.243 174.669 174.600 0.520 0.000 1.338 161 S CA -0.014 58.374 58.200 0.314 0.000 1.045 161 S CB -0.174 63.155 63.200 0.215 0.000 0.873 161 S HN 0.419 nan 8.310 nan 0.000 0.516 162 F N -1.395 118.678 119.950 0.204 0.000 2.789 162 F HA 0.898 5.425 4.527 0.001 0.000 0.319 162 F C -0.040 175.573 175.800 -0.311 0.000 1.168 162 F CA -1.140 56.928 58.000 0.114 0.000 0.934 162 F CB 0.816 39.862 39.000 0.077 0.000 1.375 162 F HN 0.660 nan 8.300 nan 0.000 0.480 163 G N -0.349 108.050 108.800 -0.668 0.000 2.714 163 G HA2 0.690 4.650 3.960 0.001 0.000 0.292 163 G HA3 0.690 4.650 3.960 0.001 0.000 0.292 163 G C -1.812 172.641 174.900 -0.746 0.000 1.308 163 G CA -0.670 43.376 45.100 -1.755 0.000 0.964 163 G HN 1.469 nan 8.290 nan 0.000 0.484 164 V N -1.852 117.651 119.914 -0.686 0.000 2.588 164 V HA 0.803 4.924 4.120 0.001 0.000 0.304 164 V C -0.652 175.289 176.094 -0.255 0.000 1.042 164 V CA -1.435 60.678 62.300 -0.313 0.000 0.877 164 V CB 1.560 33.247 31.823 -0.227 0.000 0.996 164 V HN 0.695 nan 8.190 nan 0.000 0.425 165 K N 5.362 125.673 120.400 -0.149 0.000 2.248 165 K HA 0.646 4.966 4.320 0.001 0.000 0.281 165 K C -0.465 176.064 176.600 -0.120 0.000 1.054 165 K CA -0.356 55.870 56.287 -0.103 0.000 0.903 165 K CB 1.006 33.473 32.500 -0.055 0.000 1.077 165 K HN 0.794 nan 8.250 nan 0.000 0.474 166 M N 6.099 125.620 119.600 -0.132 0.000 2.472 166 M HA 0.428 4.909 4.480 0.001 0.000 0.331 166 M C -2.248 173.953 176.300 -0.165 0.000 1.170 166 M CA -2.836 52.379 55.300 -0.143 0.000 1.009 166 M CB 1.126 33.630 32.600 -0.161 0.000 1.672 166 M HN 0.497 nan 8.290 nan 0.000 0.453 167 P HA 0.315 nan 4.420 nan 0.000 0.276 167 P C -2.746 174.359 177.300 -0.325 0.000 1.252 167 P CA -1.280 61.612 63.100 -0.346 0.000 0.802 167 P CB -0.623 30.625 31.700 -0.753 0.000 1.035 168 P HA 0.154 nan 4.420 nan 0.000 0.271 168 P C -1.014 175.999 177.300 -0.479 0.000 1.218 168 P CA 0.427 63.382 63.100 -0.243 0.000 0.780 168 P CB 0.207 31.773 31.700 -0.222 0.000 0.901 169 Y N 0.564 120.772 120.300 -0.155 0.000 2.567 169 Y HA 0.460 5.011 4.550 0.001 0.000 0.333 169 Y C 0.892 176.284 175.900 -0.845 0.000 1.106 169 Y CA -0.476 57.430 58.100 -0.323 0.000 1.157 169 Y CB 1.176 39.585 38.460 -0.085 0.000 1.277 169 Y HN 0.218 nan 8.280 nan 0.000 0.490 170 F N -0.401 119.492 119.950 -0.096 0.000 2.838 170 F HA 0.199 4.727 4.527 0.001 0.000 0.329 170 F C -0.589 175.137 175.800 -0.123 0.000 1.116 170 F CA -0.495 57.462 58.000 -0.073 0.000 1.155 170 F CB 0.826 39.804 39.000 -0.038 0.000 1.106 170 F HN 0.442 nan 8.300 nan 0.000 0.538 171 D N -1.670 118.617 120.400 -0.189 0.000 2.736 171 D HA 0.109 4.750 4.640 0.001 0.000 0.223 171 D C 0.133 176.366 176.300 -0.111 0.000 1.231 171 D CA -0.489 53.500 54.000 -0.018 0.000 0.818 171 D CB 0.974 41.852 40.800 0.129 0.000 1.587 171 D HN -0.222 nan 8.370 nan 0.000 0.463 172 F N 1.176 121.068 119.950 -0.096 0.000 2.216 172 F HA 0.002 4.530 4.527 0.001 0.000 0.300 172 F C 2.711 178.510 175.800 -0.002 0.000 1.085 172 F CA 1.208 59.251 58.000 0.072 0.000 1.326 172 F CB -0.918 38.157 39.000 0.126 0.000 1.027 172 F HN 0.659 nan 8.300 nan 0.000 0.497 173 A N -0.616 122.291 122.820 0.145 0.000 1.902 173 A HA -0.227 4.094 4.320 0.001 0.000 0.217 173 A C 1.915 179.428 177.584 -0.119 0.000 1.181 173 A CA 1.956 53.992 52.037 -0.000 0.000 0.623 173 A CB -1.083 17.896 19.000 -0.034 0.000 0.818 173 A HN 0.434 nan 8.150 nan 0.000 0.443 174 H N -1.793 117.246 119.070 -0.052 0.000 2.357 174 H HA -0.026 4.531 4.556 0.001 0.000 0.301 174 H C 1.757 176.897 175.328 -0.314 0.000 1.082 174 H CA 1.957 57.951 56.048 -0.090 0.000 1.342 174 H CB -0.276 29.482 29.762 -0.006 0.000 1.389 174 H HN 0.491 nan 8.280 nan 0.000 0.511 175 F N 1.152 120.998 119.950 -0.173 0.000 2.091 175 F HA -0.234 4.294 4.527 0.001 0.000 0.299 175 F C 2.164 177.694 175.800 -0.450 0.000 1.103 175 F CA 1.318 59.044 58.000 -0.457 0.000 1.228 175 F CB -0.716 37.979 39.000 -0.510 0.000 0.984 175 F HN 0.187 nan 8.300 nan 0.000 0.477 176 D N -0.053 120.283 120.400 -0.106 0.000 2.104 176 D HA -0.151 4.490 4.640 0.001 0.000 0.194 176 D C 2.375 178.538 176.300 -0.228 0.000 0.994 176 D CA 1.639 55.548 54.000 -0.152 0.000 0.830 176 D CB -0.705 40.041 40.800 -0.091 0.000 0.959 176 D HN 0.228 nan 8.370 nan 0.000 0.452 177 A N 0.970 123.589 122.820 -0.334 0.000 1.898 177 A HA -0.022 4.299 4.320 0.001 0.000 0.216 177 A C 2.310 179.441 177.584 -0.755 0.000 1.181 177 A CA 2.273 53.965 52.037 -0.575 0.000 0.620 177 A CB -0.731 17.804 19.000 -0.774 0.000 0.819 177 A HN 0.237 nan 8.150 nan 0.000 0.442 178 A N -0.104 122.302 122.820 -0.689 0.000 1.877 178 A HA 0.162 4.482 4.320 0.001 0.000 0.216 178 A C 2.513 180.122 177.584 0.043 0.000 1.186 178 A CA 2.125 54.000 52.037 -0.269 0.000 0.620 178 A CB -1.042 18.000 19.000 0.070 0.000 0.822 178 A HN 1.059 nan 8.150 nan 0.000 0.443 179 A N -0.584 122.277 122.820 0.068 0.000 1.933 179 A HA -0.175 4.145 4.320 0.001 0.000 0.218 179 A C 2.068 179.656 177.584 0.007 0.000 1.175 179 A CA 1.823 53.928 52.037 0.115 0.000 0.628 179 A CB -0.474 18.503 19.000 -0.038 0.000 0.814 179 A HN 0.526 nan 8.150 nan 0.000 0.444 180 E N 0.463 120.613 120.200 -0.083 0.000 2.058 180 E HA -0.198 4.153 4.350 0.001 0.000 0.194 180 E C 1.907 178.477 176.600 -0.051 0.000 0.997 180 E CA 1.609 57.956 56.400 -0.087 0.000 0.801 180 E CB -0.321 29.302 29.700 -0.130 0.000 0.746 180 E HN 0.664 nan 8.360 nan 0.000 0.450 181 I N 0.796 121.340 120.570 -0.043 0.000 2.142 181 I HA -0.316 3.855 4.170 0.001 0.000 0.240 181 I C 2.654 178.898 176.117 0.212 0.000 1.078 181 I CA 0.941 62.291 61.300 0.082 0.000 1.343 181 I CB -0.311 37.750 38.000 0.102 0.000 1.046 181 I HN 0.098 nan 8.210 nan 0.000 0.405 182 L N 0.411 121.735 121.223 0.168 0.000 2.083 182 L HA -0.214 4.127 4.340 0.001 0.000 0.209 182 L C 2.036 178.990 176.870 0.140 0.000 1.083 182 L CA 1.112 56.060 54.840 0.180 0.000 0.752 182 L CB -0.775 41.335 42.059 0.086 0.000 0.899 182 L HN 0.333 nan 8.230 nan 0.000 0.433 183 N N 0.184 118.917 118.700 0.055 0.000 2.520 183 N HA -0.138 4.603 4.740 0.001 0.000 0.185 183 N C 1.492 176.959 175.510 -0.072 0.000 1.068 183 N CA 0.766 53.810 53.050 -0.009 0.000 0.911 183 N CB -0.039 38.430 38.487 -0.030 0.000 0.961 183 N HN 0.471 nan 8.380 nan 0.000 0.446 184 E N -0.780 119.338 120.200 -0.137 0.000 2.418 184 E HA -0.027 4.324 4.350 0.001 0.000 0.197 184 E C -0.488 175.739 176.600 -0.622 0.000 1.026 184 E CA 0.486 56.635 56.400 -0.419 0.000 0.862 184 E CB 0.067 29.386 29.700 -0.635 0.000 0.799 184 E HN 0.243 nan 8.360 nan 0.000 0.518 185 F N 0.118 120.044 119.950 -0.040 0.000 2.434 185 F HA 0.271 4.798 4.527 0.001 0.000 0.367 185 F C -1.940 173.808 175.800 -0.087 0.000 1.093 185 F CA -2.613 55.359 58.000 -0.046 0.000 1.085 185 F CB 1.621 40.595 39.000 -0.043 0.000 1.322 185 F HN -0.149 nan 8.300 nan 0.000 0.452 186 P HA -0.121 nan 4.420 nan 0.000 0.226 186 P C 1.200 178.494 177.300 -0.009 0.000 1.153 186 P CA 1.185 64.289 63.100 0.006 0.000 0.777 186 P CB 0.226 31.927 31.700 0.002 0.000 0.794 187 Q N -0.905 118.899 119.800 0.007 0.000 2.369 187 Q HA 0.002 4.343 4.340 0.001 0.000 0.206 187 Q C 0.181 175.938 176.000 -0.405 0.000 0.963 187 Q CA 0.438 56.205 55.803 -0.059 0.000 0.894 187 Q CB -0.083 28.736 28.738 0.134 0.000 0.965 187 Q HN 0.089 nan 8.270 nan 0.000 0.475 188 V N 2.425 122.051 119.914 -0.481 0.000 2.352 188 V HA -0.017 4.103 4.120 0.001 0.000 0.253 188 V C 0.692 176.585 176.094 -0.335 0.000 1.083 188 V CA 0.370 62.270 62.300 -0.667 0.000 0.993 188 V CB 0.844 32.373 31.823 -0.489 0.000 1.111 188 V HN 0.279 nan 8.190 nan 0.000 0.490 189 Q N 3.493 123.129 119.800 -0.272 0.000 2.352 189 Q HA 0.245 4.586 4.340 0.001 0.000 0.212 189 Q C 0.018 176.045 176.000 0.046 0.000 0.888 189 Q CA 0.390 56.165 55.803 -0.046 0.000 0.934 189 Q CB 0.988 29.770 28.738 0.075 0.000 1.093 189 Q HN 0.802 nan 8.270 nan 0.000 0.523 190 F N -1.585 118.220 119.950 -0.242 0.000 2.599 190 F HA 0.695 5.222 4.527 0.001 0.000 0.311 190 F C -0.964 174.605 175.800 -0.385 0.000 1.076 190 F CA -1.606 56.170 58.000 -0.375 0.000 0.937 190 F CB 1.058 39.583 39.000 -0.792 0.000 1.282 190 F HN -0.264 nan 8.300 nan 0.000 0.460 191 I N 2.093 122.536 120.570 -0.211 0.000 2.410 191 I HA 0.335 4.506 4.170 0.001 0.000 0.286 191 I C -0.813 175.227 176.117 -0.128 0.000 1.009 191 I CA -0.663 60.480 61.300 -0.260 0.000 1.111 191 I CB 2.243 40.082 38.000 -0.269 0.000 1.262 191 I HN 0.666 nan 8.210 nan 0.000 0.443 192 T N 4.945 119.430 114.554 -0.114 0.000 2.733 192 T HA 0.311 4.662 4.350 0.001 0.000 0.294 192 T C -0.460 174.225 174.700 -0.024 0.000 0.956 192 T CA -0.238 61.874 62.100 0.020 0.000 0.987 192 T CB 0.300 69.218 68.868 0.083 0.000 0.920 192 T HN 0.525 nan 8.240 nan 0.000 0.470 193 C N 5.776 125.098 119.300 0.037 0.000 2.322 193 C HA 0.747 5.207 4.460 0.001 0.000 0.324 193 C C 0.260 175.318 174.990 0.113 0.000 1.249 193 C CA -1.104 57.947 59.018 0.055 0.000 1.453 193 C CB -1.352 26.452 27.740 0.107 0.000 2.145 193 C HN 0.934 nan 8.230 nan 0.000 0.466 194 I N 0.672 121.300 120.570 0.098 0.000 3.074 194 I HA 0.626 4.797 4.170 0.001 0.000 0.310 194 I C -0.392 175.745 176.117 0.033 0.000 1.153 194 I CA -0.543 60.788 61.300 0.051 0.000 0.993 194 I CB 1.194 39.234 38.000 0.066 0.000 1.237 194 I HN 0.383 nan 8.210 nan 0.000 0.443 195 N N 1.581 120.278 118.700 -0.006 0.000 2.294 195 N HA 0.168 4.909 4.740 0.001 0.000 0.248 195 N C 0.016 175.544 175.510 0.030 0.000 1.300 195 N CA 0.272 53.319 53.050 -0.005 0.000 0.925 195 N CB 1.047 39.502 38.487 -0.054 0.000 1.188 195 N HN 0.882 nan 8.380 nan 0.000 0.512 196 S N -0.088 115.635 115.700 0.038 0.000 2.563 196 S HA 0.078 4.549 4.470 0.001 0.000 0.269 196 S C 0.712 175.367 174.600 0.092 0.000 1.364 196 S CA -0.331 57.909 58.200 0.067 0.000 1.010 196 S CB -0.012 63.219 63.200 0.052 0.000 0.877 196 S HN 0.396 nan 8.310 nan 0.000 0.549 197 I N 2.225 122.869 120.570 0.122 0.000 2.363 197 I HA 0.259 4.430 4.170 0.001 0.000 0.292 197 I C 1.355 177.539 176.117 0.110 0.000 1.075 197 I CA -0.250 61.153 61.300 0.173 0.000 1.333 197 I CB -0.195 37.918 38.000 0.188 0.000 1.415 197 I HN 0.869 nan 8.210 nan 0.000 0.502 198 G N 4.779 113.660 108.800 0.135 0.000 2.491 198 G HA2 0.008 3.968 3.960 0.001 0.000 0.242 198 G HA3 0.008 3.968 3.960 0.001 0.000 0.242 198 G C 0.510 175.461 174.900 0.085 0.000 1.266 198 G CA -0.288 44.871 45.100 0.099 0.000 0.844 198 G HN 0.852 nan 8.290 nan 0.000 0.571 199 N N -0.480 118.275 118.700 0.093 0.000 2.714 199 N HA -0.149 4.592 4.740 0.001 0.000 0.252 199 N C 0.904 176.516 175.510 0.170 0.000 1.014 199 N CA 1.063 54.216 53.050 0.172 0.000 0.735 199 N CB -0.958 37.623 38.487 0.155 0.000 0.924 199 N HN 0.927 nan 8.380 nan 0.000 0.540 200 G N -0.280 108.538 108.800 0.030 0.000 2.599 200 G HA2 0.498 4.458 3.960 0.001 0.000 0.264 200 G HA3 0.498 4.458 3.960 0.001 0.000 0.264 200 G C -0.112 174.677 174.900 -0.184 0.000 1.200 200 G CA -0.392 44.658 45.100 -0.083 0.000 0.896 200 G HN 0.245 nan 8.290 nan 0.000 0.536 201 L N 0.885 121.931 121.223 -0.296 0.000 2.504 201 L HA 0.479 4.820 4.340 0.001 0.000 0.265 201 L C -0.573 176.121 176.870 -0.293 0.000 0.975 201 L CA -0.488 54.088 54.840 -0.440 0.000 0.864 201 L CB 1.917 43.542 42.059 -0.722 0.000 1.212 201 L HN 0.287 nan 8.230 nan 0.000 0.416 202 V N 6.180 125.950 119.914 -0.240 0.000 2.465 202 V HA 0.498 4.619 4.120 0.001 0.000 0.279 202 V C 0.181 176.188 176.094 -0.145 0.000 1.045 202 V CA -0.211 61.989 62.300 -0.167 0.000 0.938 202 V CB 1.541 33.284 31.823 -0.132 0.000 0.986 202 V HN 0.579 nan 8.190 nan 0.000 0.467 203 I N 3.440 123.945 120.570 -0.108 0.000 2.465 203 I HA 0.366 4.536 4.170 0.001 0.000 0.291 203 I C -0.709 175.375 176.117 -0.054 0.000 1.014 203 I CA -0.615 60.634 61.300 -0.086 0.000 1.093 203 I CB 2.102 40.051 38.000 -0.085 0.000 1.267 203 I HN 0.476 nan 8.210 nan 0.000 0.431 204 D N 4.744 125.117 120.400 -0.045 0.000 2.339 204 D HA 0.340 4.980 4.640 0.001 0.000 0.241 204 D C 0.827 177.112 176.300 -0.025 0.000 1.183 204 D CA -0.089 53.894 54.000 -0.029 0.000 0.859 204 D CB 1.913 42.698 40.800 -0.025 0.000 1.067 204 D HN 0.656 nan 8.370 nan 0.000 0.484 205 A N 4.175 126.983 122.820 -0.020 0.000 1.933 205 A HA -0.184 4.136 4.320 0.001 0.000 0.218 205 A C 1.912 179.488 177.584 -0.014 0.000 1.175 205 A CA 1.511 53.537 52.037 -0.017 0.000 0.628 205 A CB -0.433 18.558 19.000 -0.014 0.000 0.814 205 A HN 0.743 nan 8.150 nan 0.000 0.444 206 E N -0.428 119.765 120.200 -0.012 0.000 2.058 206 E HA -0.191 4.160 4.350 0.001 0.000 0.194 206 E C 1.924 178.519 176.600 -0.009 0.000 0.997 206 E CA 1.926 58.320 56.400 -0.009 0.000 0.801 206 E CB -0.101 29.595 29.700 -0.007 0.000 0.746 206 E HN 0.726 nan 8.360 nan 0.000 0.450 207 T N -2.687 111.860 114.554 -0.011 0.000 3.081 207 T HA 0.111 4.462 4.350 0.001 0.000 0.250 207 T C 0.242 174.933 174.700 -0.014 0.000 1.100 207 T CA 0.465 62.558 62.100 -0.011 0.000 1.038 207 T CB -0.021 68.841 68.868 -0.011 0.000 0.962 207 T HN 0.299 nan 8.240 nan 0.000 0.516 208 E N 0.449 120.639 120.200 -0.017 0.000 2.722 208 E HA -0.147 4.204 4.350 0.001 0.000 0.265 208 E C -0.703 175.882 176.600 -0.024 0.000 1.081 208 E CA 0.383 56.771 56.400 -0.020 0.000 0.781 208 E CB -1.938 27.753 29.700 -0.015 0.000 1.372 208 E HN 0.590 nan 8.360 nan 0.000 0.423 209 S N -0.357 115.326 115.700 -0.029 0.000 2.568 209 S HA 0.564 5.034 4.470 0.001 0.000 0.293 209 S C 0.260 174.831 174.600 -0.048 0.000 1.089 209 S CA -0.504 57.676 58.200 -0.032 0.000 0.945 209 S CB 2.321 65.507 63.200 -0.022 0.000 1.077 209 S HN 0.364 nan 8.310 nan 0.000 0.485 210 V N 0.826 120.705 119.914 -0.059 0.000 3.287 210 V HA 0.360 4.480 4.120 0.001 0.000 0.306 210 V C 1.097 177.155 176.094 -0.059 0.000 1.103 210 V CA 0.193 62.445 62.300 -0.081 0.000 1.159 210 V CB 0.420 32.185 31.823 -0.097 0.000 1.036 210 V HN 0.949 nan 8.190 nan 0.000 0.487 211 V N 0.584 120.457 119.914 -0.069 0.000 3.528 211 V HA 0.458 4.579 4.120 0.001 0.000 0.294 211 V C 0.553 176.621 176.094 -0.043 0.000 1.404 211 V CA 0.644 62.913 62.300 -0.053 0.000 1.065 211 V CB -0.939 30.847 31.823 -0.062 0.000 0.904 211 V HN 0.907 nan 8.190 nan 0.000 0.435 212 I N -2.919 117.625 120.570 -0.042 0.000 2.828 212 I HA 0.583 4.754 4.170 0.001 0.000 0.302 212 I C 0.812 176.928 176.117 -0.002 0.000 1.101 212 I CA -0.939 60.350 61.300 -0.018 0.000 1.031 212 I CB 2.310 40.296 38.000 -0.023 0.000 1.231 212 I HN -0.066 nan 8.210 nan 0.000 0.427 213 K N 2.246 122.654 120.400 0.014 0.000 2.067 213 K HA 0.278 4.598 4.320 0.001 0.000 0.203 213 K C -1.560 175.059 176.600 0.030 0.000 1.048 213 K CA 0.350 56.649 56.287 0.020 0.000 0.954 213 K CB -0.769 31.744 32.500 0.021 0.000 0.737 213 K HN 0.541 nan 8.250 nan 0.000 0.444 214 P HA 0.036 nan 4.420 nan 0.000 0.272 214 P C -1.134 176.207 177.300 0.067 0.000 1.230 214 P CA 0.295 63.421 63.100 0.044 0.000 0.788 214 P CB 0.542 32.267 31.700 0.041 0.000 0.949 215 K N 0.952 121.393 120.400 0.068 0.000 3.077 215 K HA -0.270 4.051 4.320 0.001 0.000 0.264 215 K C -0.190 176.533 176.600 0.205 0.000 1.008 215 K CA 0.508 56.853 56.287 0.097 0.000 0.740 215 K CB -1.617 30.940 32.500 0.096 0.000 1.273 215 K HN 0.458 nan 8.250 nan 0.000 0.477 216 Q N -2.611 117.281 119.800 0.154 0.000 2.461 216 Q HA -0.273 4.067 4.340 0.001 0.000 0.264 216 Q C 0.869 176.965 176.000 0.159 0.000 1.085 216 Q CA 1.770 57.681 55.803 0.180 0.000 1.006 216 Q CB -1.854 27.030 28.738 0.244 0.000 1.437 216 Q HN 0.941 nan 8.270 nan 0.000 0.514 217 G N -2.773 106.081 108.800 0.091 0.000 2.195 217 G HA2 -0.317 3.644 3.960 0.001 0.000 0.246 217 G HA3 -0.317 3.644 3.960 0.001 0.000 0.246 217 G C -0.094 174.744 174.900 -0.104 0.000 0.984 217 G CA -0.171 44.901 45.100 -0.046 0.000 0.633 217 G HN 0.314 nan 8.290 nan 0.000 0.525 218 F N 1.648 121.578 119.950 -0.034 0.000 2.467 218 F HA 0.562 5.090 4.527 0.001 0.000 0.362 218 F C 1.144 176.921 175.800 -0.038 0.000 1.090 218 F CA 0.909 58.886 58.000 -0.039 0.000 1.202 218 F CB 1.566 40.547 39.000 -0.032 0.000 1.113 218 F HN 0.356 nan 8.300 nan 0.000 0.541 219 G N 1.137 109.989 108.800 0.086 0.000 2.649 219 G HA2 0.517 4.477 3.960 0.001 0.000 0.290 219 G HA3 0.517 4.477 3.960 0.001 0.000 0.290 219 G C -0.925 173.983 174.900 0.014 0.000 1.426 219 G CA -0.673 44.452 45.100 0.042 0.000 0.794 219 G HN 0.828 nan 8.290 nan 0.000 0.483 220 G N -0.690 108.118 108.800 0.013 0.000 2.403 220 G HA2 0.500 4.461 3.960 0.001 0.000 0.259 220 G HA3 0.500 4.461 3.960 0.001 0.000 0.259 220 G C -0.037 174.854 174.900 -0.015 0.000 1.244 220 G CA -0.356 44.751 45.100 0.013 0.000 0.849 220 G HN 0.563 nan 8.290 nan 0.000 0.532 221 L N 1.925 123.140 121.223 -0.014 0.000 2.312 221 L HA 0.659 4.999 4.340 0.001 0.000 0.281 221 L C 0.950 177.863 176.870 0.071 0.000 1.070 221 L CA -0.457 54.368 54.840 -0.025 0.000 0.805 221 L CB 1.514 43.505 42.059 -0.113 0.000 1.174 221 L HN 0.658 nan 8.230 nan 0.000 0.434 222 G N 0.399 109.268 108.800 0.117 0.000 2.818 222 G HA2 0.724 4.685 3.960 0.001 0.000 0.286 222 G HA3 0.724 4.685 3.960 0.001 0.000 0.286 222 G C -0.229 174.825 174.900 0.257 0.000 1.364 222 G CA -0.170 45.030 45.100 0.167 0.000 0.938 222 G HN 0.948 nan 8.290 nan 0.000 0.490 223 G N -0.347 108.605 108.800 0.253 0.000 2.488 223 G HA2 -0.245 3.716 3.960 0.001 0.000 0.237 223 G HA3 -0.245 3.716 3.960 0.001 0.000 0.237 223 G C 1.092 176.201 174.900 0.349 0.000 1.209 223 G CA 0.486 45.812 45.100 0.375 0.000 0.929 223 G HN 0.796 nan 8.290 nan 0.000 0.578 224 R N -0.661 119.953 120.500 0.190 0.000 2.152 224 R HA -0.015 4.326 4.340 0.001 0.000 0.232 224 R C 2.351 178.659 176.300 0.013 0.000 1.117 224 R CA 1.835 57.933 56.100 -0.003 0.000 0.981 224 R CB -0.336 29.804 30.300 -0.265 0.000 0.870 224 R HN 0.569 nan 8.270 nan 0.000 0.451 225 Y N 0.422 120.768 120.300 0.077 0.000 2.241 225 Y HA -0.202 4.349 4.550 0.001 0.000 0.286 225 Y C 2.340 178.300 175.900 0.100 0.000 1.166 225 Y CA 1.487 59.629 58.100 0.070 0.000 1.203 225 Y CB -0.274 38.221 38.460 0.059 0.000 0.977 225 Y HN -0.024 nan 8.280 nan 0.000 0.529 226 V N -3.067 117.018 119.914 0.286 0.000 3.621 226 V HA 0.087 4.207 4.120 0.001 0.000 0.285 226 V C 1.774 177.989 176.094 0.202 0.000 1.346 226 V CA 0.148 62.592 62.300 0.239 0.000 1.104 226 V CB -0.351 31.606 31.823 0.224 0.000 0.913 226 V HN 0.227 nan 8.190 nan 0.000 0.432 227 L N 1.782 123.115 121.223 0.185 0.000 1.989 227 L HA 0.066 4.407 4.340 0.001 0.000 0.211 227 L C -0.075 176.851 176.870 0.094 0.000 1.071 227 L CA 2.709 57.641 54.840 0.154 0.000 0.749 227 L CB -1.592 40.552 42.059 0.141 0.000 0.890 227 L HN 0.278 nan 8.230 nan 0.000 0.431 228 P HA -0.081 nan 4.420 nan 0.000 0.217 228 P C 1.604 178.970 177.300 0.109 0.000 1.150 228 P CA 1.609 64.761 63.100 0.086 0.000 0.832 228 P CB -0.108 31.654 31.700 0.104 0.000 0.787 229 T N -0.544 114.102 114.554 0.154 0.000 2.746 229 T HA -0.128 4.223 4.350 0.001 0.000 0.267 229 T C 1.891 176.663 174.700 0.120 0.000 1.039 229 T CA 1.646 63.845 62.100 0.165 0.000 1.142 229 T CB -0.928 68.077 68.868 0.228 0.000 0.866 229 T HN 0.028 nan 8.240 nan 0.000 0.444 230 A N 1.397 124.292 122.820 0.126 0.000 1.883 230 A HA -0.026 4.294 4.320 0.001 0.000 0.217 230 A C 2.314 179.926 177.584 0.047 0.000 1.186 230 A CA 1.313 53.433 52.037 0.138 0.000 0.624 230 A CB -0.937 18.206 19.000 0.240 0.000 0.822 230 A HN 0.476 nan 8.150 nan 0.000 0.444 231 L N -0.811 120.367 121.223 -0.076 0.000 2.042 231 L HA -0.227 4.114 4.340 0.001 0.000 0.210 231 L C 3.118 179.951 176.870 -0.062 0.000 1.076 231 L CA 1.136 55.878 54.840 -0.163 0.000 0.749 231 L CB -0.656 41.297 42.059 -0.177 0.000 0.893 231 L HN 0.456 nan 8.230 nan 0.000 0.432 232 A N 0.103 122.926 122.820 0.005 0.000 1.877 232 A HA -0.221 4.099 4.320 0.001 0.000 0.216 232 A C 2.124 179.657 177.584 -0.084 0.000 1.186 232 A CA 1.929 53.972 52.037 0.010 0.000 0.620 232 A CB -0.640 18.449 19.000 0.149 0.000 0.822 232 A HN 0.475 nan 8.150 nan 0.000 0.443 233 N N -0.019 118.708 118.700 0.044 0.000 2.106 233 N HA -0.118 4.623 4.740 0.001 0.000 0.188 233 N C 1.828 177.434 175.510 0.161 0.000 1.029 233 N CA 1.588 54.716 53.050 0.130 0.000 0.848 233 N CB -0.297 38.368 38.487 0.296 0.000 1.007 233 N HN 0.255 nan 8.380 nan 0.000 0.423 234 V N 2.393 122.379 119.914 0.121 0.000 2.252 234 V HA -0.268 3.853 4.120 0.001 0.000 0.249 234 V C 2.277 178.415 176.094 0.073 0.000 1.056 234 V CA 1.661 64.034 62.300 0.121 0.000 1.022 234 V CB -0.693 31.181 31.823 0.086 0.000 0.641 234 V HN 0.453 nan 8.190 nan 0.000 0.445 235 N N -0.139 118.538 118.700 -0.039 0.000 2.188 235 N HA -0.144 4.597 4.740 0.001 0.000 0.184 235 N C 1.878 177.305 175.510 -0.138 0.000 1.018 235 N CA 1.407 54.421 53.050 -0.061 0.000 0.858 235 N CB 0.002 38.429 38.487 -0.100 0.000 0.989 235 N HN 0.469 nan 8.380 nan 0.000 0.426 236 A N 0.341 122.921 122.820 -0.400 0.000 1.902 236 A HA -0.092 4.229 4.320 0.001 0.000 0.217 236 A C 1.819 179.029 177.584 -0.624 0.000 1.181 236 A CA 1.032 52.587 52.037 -0.803 0.000 0.623 236 A CB -0.817 17.018 19.000 -1.942 0.000 0.818 236 A HN 0.325 nan 8.150 nan 0.000 0.443 237 F N -2.341 117.461 119.950 -0.245 0.000 2.293 237 F HA -0.012 4.515 4.527 0.001 0.000 0.297 237 F C 2.116 177.888 175.800 -0.046 0.000 1.089 237 F CA 1.042 58.977 58.000 -0.108 0.000 1.377 237 F CB -0.722 38.260 39.000 -0.030 0.000 1.051 237 F HN 0.385 nan 8.300 nan 0.000 0.511 238 Y N 1.389 121.711 120.300 0.036 0.000 2.114 238 Y HA -0.291 4.259 4.550 0.001 0.000 0.282 238 Y C 2.488 178.357 175.900 -0.052 0.000 1.165 238 Y CA 1.762 59.857 58.100 -0.007 0.000 1.148 238 Y CB -0.377 38.065 38.460 -0.030 0.000 0.972 238 Y HN -0.101 nan 8.280 nan 0.000 0.504 239 R N -0.507 119.953 120.500 -0.066 0.000 2.075 239 R HA -0.091 4.250 4.340 0.001 0.000 0.232 239 R C 2.312 178.498 176.300 -0.190 0.000 1.126 239 R CA 1.744 57.749 56.100 -0.158 0.000 0.963 239 R CB -0.225 29.998 30.300 -0.129 0.000 0.858 239 R HN 0.301 nan 8.270 nan 0.000 0.435 240 R N -0.979 119.407 120.500 -0.189 0.000 2.246 240 R HA 0.124 4.465 4.340 0.001 0.000 0.199 240 R C 0.242 176.484 176.300 -0.097 0.000 0.984 240 R CA 0.284 56.285 56.100 -0.165 0.000 1.015 240 R CB 0.559 30.718 30.300 -0.236 0.000 0.930 240 R HN 0.106 nan 8.270 nan 0.000 0.475 241 C N 1.716 120.975 119.300 -0.069 0.000 3.273 241 C HA 0.281 4.741 4.460 0.001 0.000 0.227 241 C C -1.464 173.467 174.990 -0.098 0.000 1.409 241 C CA -1.272 57.726 59.018 -0.033 0.000 1.516 241 C CB 0.943 28.723 27.740 0.066 0.000 1.853 241 C HN 0.274 nan 8.230 nan 0.000 0.472 242 P HA -0.028 nan 4.420 nan 0.000 0.226 242 P C 1.359 178.587 177.300 -0.119 0.000 1.153 242 P CA 1.247 64.231 63.100 -0.192 0.000 0.777 242 P CB 0.234 31.830 31.700 -0.174 0.000 0.794 243 G N -0.432 108.324 108.800 -0.074 0.000 2.920 243 G HA2 0.005 3.966 3.960 0.001 0.000 0.208 243 G HA3 0.005 3.966 3.960 0.001 0.000 0.208 243 G C 0.534 175.421 174.900 -0.022 0.000 1.159 243 G CA -0.000 45.074 45.100 -0.043 0.000 0.784 243 G HN 0.283 nan 8.290 nan 0.000 0.535 244 K N -0.449 119.939 120.400 -0.020 0.000 2.400 244 K HA 0.591 4.911 4.320 0.001 0.000 0.246 244 K C -0.898 175.732 176.600 0.051 0.000 0.995 244 K CA -0.856 55.437 56.287 0.010 0.000 0.840 244 K CB 2.271 34.764 32.500 -0.010 0.000 1.293 244 K HN -0.060 nan 8.250 nan 0.000 0.445 245 L N 1.978 123.261 121.223 0.099 0.000 2.357 245 L HA 0.409 4.750 4.340 0.001 0.000 0.273 245 L C -0.297 176.677 176.870 0.173 0.000 1.080 245 L CA -0.943 53.998 54.840 0.168 0.000 0.803 245 L CB 0.537 42.738 42.059 0.237 0.000 1.174 245 L HN 0.306 nan 8.230 nan 0.000 0.443 246 I N 1.902 122.620 120.570 0.247 0.000 2.404 246 I HA 0.373 4.544 4.170 0.001 0.000 0.293 246 I C -0.508 175.846 176.117 0.396 0.000 0.992 246 I CA -0.397 61.048 61.300 0.241 0.000 1.149 246 I CB 1.388 39.530 38.000 0.237 0.000 1.315 246 I HN 0.233 nan 8.210 nan 0.000 0.446 247 F N 3.248 123.207 119.950 0.014 0.000 2.427 247 F HA 0.627 5.155 4.527 0.001 0.000 0.346 247 F C 0.951 176.723 175.800 -0.045 0.000 1.120 247 F CA -1.357 56.593 58.000 -0.083 0.000 1.033 247 F CB 1.680 40.598 39.000 -0.136 0.000 1.126 247 F HN 0.464 nan 8.300 nan 0.000 0.462 248 G N 1.187 110.032 108.800 0.075 0.000 2.377 248 G HA2 0.461 4.422 3.960 0.001 0.000 0.299 248 G HA3 0.461 4.422 3.960 0.001 0.000 0.299 248 G C -1.430 173.381 174.900 -0.149 0.000 1.150 248 G CA -0.391 44.739 45.100 0.049 0.000 0.847 248 G HN 0.822 nan 8.290 nan 0.000 0.501 249 C N 1.165 120.443 119.300 -0.036 0.000 2.642 249 C HA 0.896 5.357 4.460 0.001 0.000 0.344 249 C C 0.009 175.050 174.990 0.084 0.000 1.110 249 C CA 0.653 59.647 59.018 -0.041 0.000 1.298 249 C CB 0.330 28.079 27.740 0.016 0.000 1.827 249 C HN 1.961 nan 8.230 nan 0.000 0.467 250 G N 3.558 112.406 108.800 0.080 0.000 2.944 250 G HA2 0.492 4.452 3.960 0.001 0.000 0.471 250 G HA3 0.492 4.452 3.960 0.001 0.000 0.471 250 G C 0.513 175.583 174.900 0.283 0.000 1.388 250 G CA 0.510 45.724 45.100 0.190 0.000 1.087 250 G HN 2.529 nan 8.290 nan 0.000 0.596 251 G N -0.669 108.272 108.800 0.235 0.000 2.143 251 G HA2 0.017 3.978 3.960 0.001 0.000 0.248 251 G HA3 0.017 3.978 3.960 0.001 0.000 0.248 251 G C 0.497 175.608 174.900 0.352 0.000 0.991 251 G CA 0.622 45.916 45.100 0.323 0.000 0.689 251 G HN 1.832 nan 8.290 nan 0.000 0.522 252 V N 0.530 120.550 119.914 0.177 0.000 2.389 252 V HA 0.473 4.594 4.120 0.001 0.000 0.264 252 V C 0.873 176.956 176.094 -0.020 0.000 1.049 252 V CA 0.138 62.527 62.300 0.148 0.000 0.932 252 V CB 0.636 32.508 31.823 0.082 0.000 1.011 252 V HN 0.326 nan 8.190 nan 0.000 0.475 253 Y N 2.257 122.589 120.300 0.054 0.000 2.452 253 Y HA 0.204 4.755 4.550 0.001 0.000 0.262 253 Y C 1.331 177.223 175.900 -0.014 0.000 1.089 253 Y CA 0.253 58.355 58.100 0.003 0.000 1.262 253 Y CB 0.901 39.365 38.460 0.006 0.000 1.236 253 Y HN 0.711 nan 8.280 nan 0.000 0.512 254 T N -4.154 110.503 114.554 0.173 0.000 2.865 254 T HA 0.485 4.836 4.350 0.001 0.000 0.294 254 T C 1.278 176.065 174.700 0.145 0.000 1.119 254 T CA -0.272 61.893 62.100 0.108 0.000 1.007 254 T CB 1.335 70.268 68.868 0.108 0.000 1.225 254 T HN 0.055 nan 8.240 nan 0.000 0.515 255 G N -0.245 108.628 108.800 0.123 0.000 2.450 255 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 255 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 255 G C 1.093 176.144 174.900 0.250 0.000 1.130 255 G CA 1.129 46.360 45.100 0.219 0.000 0.760 255 G HN 0.926 nan 8.290 nan 0.000 0.557 256 E N 0.385 120.690 120.200 0.175 0.000 2.077 256 E HA -0.143 4.208 4.350 0.001 0.000 0.193 256 E C 1.875 178.644 176.600 0.282 0.000 0.989 256 E CA 1.166 57.682 56.400 0.193 0.000 0.800 256 E CB -0.015 29.748 29.700 0.105 0.000 0.746 256 E HN 0.294 nan 8.360 nan 0.000 0.452 257 D N 0.390 120.939 120.400 0.248 0.000 2.123 257 D HA -0.181 4.459 4.640 0.001 0.000 0.196 257 D C 1.835 178.347 176.300 0.354 0.000 0.992 257 D CA 1.351 55.518 54.000 0.279 0.000 0.833 257 D CB -0.385 40.584 40.800 0.282 0.000 0.954 257 D HN 0.300 nan 8.370 nan 0.000 0.455 258 A N 0.683 123.719 122.820 0.361 0.000 1.908 258 A HA -0.193 4.127 4.320 0.001 0.000 0.218 258 A C 2.120 179.892 177.584 0.314 0.000 1.181 258 A CA 1.180 53.421 52.037 0.341 0.000 0.627 258 A CB -1.083 18.196 19.000 0.465 0.000 0.818 258 A HN 0.258 nan 8.150 nan 0.000 0.445 259 F N 0.755 120.826 119.950 0.202 0.000 2.126 259 F HA -0.182 4.345 4.527 0.001 0.000 0.299 259 F C 1.881 177.781 175.800 0.167 0.000 1.096 259 F CA 1.748 59.860 58.000 0.187 0.000 1.255 259 F CB -0.254 38.789 39.000 0.072 0.000 0.997 259 F HN 0.154 nan 8.300 nan 0.000 0.479 260 L N -0.696 120.594 121.223 0.111 0.000 2.017 260 L HA -0.267 4.074 4.340 0.001 0.000 0.208 260 L C 2.696 179.501 176.870 -0.109 0.000 1.073 260 L CA 1.478 56.291 54.840 -0.044 0.000 0.745 260 L CB -1.197 40.890 42.059 0.048 0.000 0.894 260 L HN 0.232 nan 8.230 nan 0.000 0.432 261 H N -0.445 118.608 119.070 -0.029 0.000 2.319 261 H HA -0.152 4.405 4.556 0.001 0.000 0.299 261 H C 2.381 177.621 175.328 -0.146 0.000 1.092 261 H CA 1.967 57.978 56.048 -0.062 0.000 1.302 261 H CB -0.001 29.744 29.762 -0.028 0.000 1.373 261 H HN 0.155 nan 8.280 nan 0.000 0.497 262 V N 1.028 120.922 119.914 -0.034 0.000 2.343 262 V HA -0.218 3.902 4.120 0.001 0.000 0.247 262 V C 2.696 178.624 176.094 -0.277 0.000 1.051 262 V CA 1.083 63.271 62.300 -0.186 0.000 1.036 262 V CB -0.628 31.082 31.823 -0.189 0.000 0.654 262 V HN 0.180 nan 8.190 nan 0.000 0.451 263 L N 0.750 121.818 121.223 -0.258 0.000 2.079 263 L HA -0.138 4.202 4.340 0.001 0.000 0.210 263 L C 2.487 179.187 176.870 -0.284 0.000 1.081 263 L CA 2.317 56.994 54.840 -0.272 0.000 0.752 263 L CB -1.226 40.615 42.059 -0.363 0.000 0.896 263 L HN 0.315 nan 8.230 nan 0.000 0.433 264 A N -1.925 120.733 122.820 -0.269 0.000 2.066 264 A HA 0.279 4.600 4.320 0.001 0.000 0.218 264 A C 1.806 179.124 177.584 -0.443 0.000 1.157 264 A CA 1.320 53.196 52.037 -0.268 0.000 0.670 264 A CB -0.469 18.408 19.000 -0.204 0.000 0.804 264 A HN 0.639 nan 8.150 nan 0.000 0.453 265 G N -3.052 105.415 108.800 -0.555 0.000 2.370 265 G HA2 0.279 4.239 3.960 0.001 0.000 0.174 265 G HA3 0.279 4.239 3.960 0.001 0.000 0.174 265 G C 0.297 174.994 174.900 -0.338 0.000 1.002 265 G CA 0.006 44.562 45.100 -0.905 0.000 0.730 265 G HN 1.310 nan 8.290 nan 0.000 0.497 266 A N 0.703 123.414 122.820 -0.183 0.000 2.477 266 A HA 0.738 5.059 4.320 0.001 0.000 0.246 266 A C 1.393 178.889 177.584 -0.147 0.000 1.078 266 A CA 1.239 53.232 52.037 -0.073 0.000 0.770 266 A CB 0.665 19.647 19.000 -0.029 0.000 1.011 266 A HN 0.670 nan 8.150 nan 0.000 0.494 267 S N 1.472 117.114 115.700 -0.098 0.000 2.355 267 S HA 0.128 4.599 4.470 0.001 0.000 0.216 267 S C 0.865 175.195 174.600 -0.450 0.000 1.037 267 S CA 0.623 58.700 58.200 -0.206 0.000 0.955 267 S CB -0.150 63.011 63.200 -0.066 0.000 0.877 267 S HN 0.732 nan 8.310 nan 0.000 0.488 268 M N 1.526 120.695 119.600 -0.719 0.000 2.598 268 M HA 0.509 4.990 4.480 0.001 0.000 0.317 268 M C -0.970 174.965 176.300 -0.608 0.000 1.201 268 M CA -0.461 54.282 55.300 -0.929 0.000 0.971 268 M CB 1.462 33.041 32.600 -1.702 0.000 1.657 268 M HN -0.122 nan 8.290 nan 0.000 0.470 269 V N 2.305 121.898 119.914 -0.536 0.000 2.443 269 V HA 0.346 4.467 4.120 0.001 0.000 0.293 269 V C -0.437 175.541 176.094 -0.193 0.000 1.021 269 V CA -0.810 61.265 62.300 -0.375 0.000 0.848 269 V CB 1.791 33.369 31.823 -0.409 0.000 0.998 269 V HN 0.790 nan 8.190 nan 0.000 0.424 270 Q N 3.052 122.759 119.800 -0.154 0.000 2.222 270 Q HA 0.748 5.089 4.340 0.001 0.000 0.252 270 Q C -1.128 174.884 176.000 0.019 0.000 0.926 270 Q CA -0.785 54.998 55.803 -0.033 0.000 0.899 270 Q CB 2.827 31.537 28.738 -0.047 0.000 1.250 270 Q HN 0.545 nan 8.270 nan 0.000 0.441 271 V N 1.411 121.382 119.914 0.094 0.000 2.444 271 V HA 0.477 4.598 4.120 0.001 0.000 0.294 271 V C 0.322 176.418 176.094 0.004 0.000 1.022 271 V CA -0.292 62.022 62.300 0.023 0.000 0.850 271 V CB 1.158 32.970 31.823 -0.018 0.000 0.992 271 V HN 1.040 nan 8.190 nan 0.000 0.426 272 G N 2.478 111.257 108.800 -0.035 0.000 2.508 272 G HA2 0.079 4.040 3.960 0.001 0.000 0.217 272 G HA3 0.079 4.040 3.960 0.001 0.000 0.217 272 G C 1.214 176.109 174.900 -0.008 0.000 2.004 272 G CA 0.985 46.089 45.100 0.006 0.000 0.750 272 G HN 0.508 nan 8.290 nan 0.000 0.730 273 T N 2.157 116.705 114.554 -0.010 0.000 2.665 273 T HA -0.131 4.220 4.350 0.001 0.000 0.268 273 T C 2.670 177.328 174.700 -0.070 0.000 1.035 273 T CA 2.129 64.247 62.100 0.031 0.000 1.151 273 T CB -0.509 68.410 68.868 0.084 0.000 0.862 273 T HN 0.416 nan 8.240 nan 0.000 0.438 274 A N 1.030 123.619 122.820 -0.386 0.000 1.933 274 A HA 0.000 4.321 4.320 0.001 0.000 0.218 274 A C 2.244 179.700 177.584 -0.214 0.000 1.175 274 A CA 1.331 53.110 52.037 -0.430 0.000 0.628 274 A CB -0.706 17.822 19.000 -0.787 0.000 0.814 274 A HN 0.431 nan 8.150 nan 0.000 0.444 275 L N -0.898 120.201 121.223 -0.207 0.000 2.056 275 L HA -0.161 4.180 4.340 0.001 0.000 0.207 275 L C 2.322 179.152 176.870 -0.066 0.000 1.078 275 L CA 2.576 57.309 54.840 -0.178 0.000 0.749 275 L CB -0.856 41.111 42.059 -0.155 0.000 0.901 275 L HN 0.607 nan 8.230 nan 0.000 0.433 276 H N 0.015 119.027 119.070 -0.097 0.000 2.387 276 H HA -0.166 4.391 4.556 0.001 0.000 0.299 276 H C 1.863 177.152 175.328 -0.064 0.000 1.099 276 H CA 2.254 58.245 56.048 -0.095 0.000 1.315 276 H CB 0.335 30.031 29.762 -0.109 0.000 1.380 276 H HN 0.583 nan 8.280 nan 0.000 0.513 277 E N -0.304 119.982 120.200 0.143 0.000 2.122 277 E HA -0.081 4.270 4.350 0.001 0.000 0.190 277 E C 2.051 178.664 176.600 0.021 0.000 0.977 277 E CA 0.632 57.106 56.400 0.122 0.000 0.820 277 E CB 0.243 30.032 29.700 0.148 0.000 0.770 277 E HN 0.536 nan 8.360 nan 0.000 0.462 278 E N -0.009 120.172 120.200 -0.032 0.000 2.340 278 E HA 0.098 4.449 4.350 0.001 0.000 0.198 278 E C 0.531 177.082 176.600 -0.083 0.000 0.961 278 E CA 0.565 56.929 56.400 -0.060 0.000 0.905 278 E CB 0.515 30.160 29.700 -0.093 0.000 0.884 278 E HN 0.190 nan 8.360 nan 0.000 0.491 279 G N 1.097 109.836 108.800 -0.102 0.000 2.795 279 G HA2 -0.191 3.769 3.960 0.001 0.000 0.664 279 G HA3 -0.191 3.769 3.960 0.001 0.000 0.664 279 G C -1.980 172.865 174.900 -0.091 0.000 1.381 279 G CA -0.249 44.799 45.100 -0.086 0.000 0.853 279 G HN 0.098 nan 8.290 nan 0.000 0.545 280 P HA 0.041 nan 4.420 nan 0.000 0.226 280 P C 1.811 179.167 177.300 0.093 0.000 1.153 280 P CA 1.906 65.071 63.100 0.108 0.000 0.777 280 P CB -0.154 31.644 31.700 0.164 0.000 0.794 281 A N 0.334 123.157 122.820 0.005 0.000 2.076 281 A HA -0.163 4.157 4.320 0.001 0.000 0.220 281 A C 2.164 179.699 177.584 -0.081 0.000 1.160 281 A CA 0.848 52.879 52.037 -0.009 0.000 0.653 281 A CB -1.690 17.298 19.000 -0.020 0.000 0.801 281 A HN 0.216 nan 8.150 nan 0.000 0.455 282 I N -1.459 118.982 120.570 -0.214 0.000 2.248 282 I HA -0.300 3.871 4.170 0.001 0.000 0.248 282 I C 1.916 177.789 176.117 -0.406 0.000 1.107 282 I CA 1.661 62.745 61.300 -0.360 0.000 1.373 282 I CB -0.137 37.542 38.000 -0.536 0.000 1.055 282 I HN 0.368 nan 8.210 nan 0.000 0.418 283 F N 1.252 121.114 119.950 -0.147 0.000 2.293 283 F HA -0.159 4.369 4.527 0.001 0.000 0.300 283 F C 2.401 178.104 175.800 -0.161 0.000 1.086 283 F CA 1.239 59.120 58.000 -0.198 0.000 1.375 283 F CB -0.648 38.294 39.000 -0.096 0.000 1.045 283 F HN 0.140 nan 8.300 nan 0.000 0.516 284 E N 0.026 120.256 120.200 0.050 0.000 2.077 284 E HA -0.248 4.103 4.350 0.001 0.000 0.193 284 E C 2.309 178.894 176.600 -0.025 0.000 0.989 284 E CA 1.188 57.601 56.400 0.022 0.000 0.800 284 E CB -0.265 29.445 29.700 0.017 0.000 0.746 284 E HN 0.373 nan 8.360 nan 0.000 0.452 285 R N 1.007 121.462 120.500 -0.075 0.000 2.062 285 R HA -0.090 4.250 4.340 0.001 0.000 0.229 285 R C 2.424 178.653 176.300 -0.118 0.000 1.128 285 R CA 0.807 56.857 56.100 -0.083 0.000 0.960 285 R CB -0.156 30.088 30.300 -0.093 0.000 0.855 285 R HN 0.112 nan 8.270 nan 0.000 0.432 286 L N 0.629 121.700 121.223 -0.252 0.000 2.046 286 L HA -0.179 4.161 4.340 0.001 0.000 0.208 286 L C 2.733 179.478 176.870 -0.210 0.000 1.077 286 L CA 2.013 56.614 54.840 -0.397 0.000 0.747 286 L CB -0.871 40.579 42.059 -1.014 0.000 0.896 286 L HN 0.464 nan 8.230 nan 0.000 0.432 287 T N -2.310 112.178 114.554 -0.111 0.000 2.708 287 T HA -0.152 4.198 4.350 0.001 0.000 0.266 287 T C 1.998 176.773 174.700 0.124 0.000 1.037 287 T CA 0.970 63.168 62.100 0.162 0.000 1.146 287 T CB -0.528 68.447 68.868 0.179 0.000 0.865 287 T HN 0.310 nan 8.240 nan 0.000 0.435 288 A N 2.041 124.895 122.820 0.057 0.000 1.883 288 A HA -0.158 4.162 4.320 0.001 0.000 0.217 288 A C 2.331 179.946 177.584 0.051 0.000 1.186 288 A CA 1.893 53.959 52.037 0.048 0.000 0.624 288 A CB -0.828 18.185 19.000 0.022 0.000 0.822 288 A HN 0.697 nan 8.150 nan 0.000 0.444 289 E N -0.946 119.279 120.200 0.041 0.000 2.072 289 E HA -0.163 4.188 4.350 0.001 0.000 0.191 289 E C 1.951 178.602 176.600 0.085 0.000 0.985 289 E CA 1.112 57.539 56.400 0.046 0.000 0.801 289 E CB -0.237 29.481 29.700 0.031 0.000 0.750 289 E HN 0.481 nan 8.360 nan 0.000 0.452 290 L N 0.982 122.305 121.223 0.167 0.000 2.046 290 L HA -0.149 4.192 4.340 0.001 0.000 0.208 290 L C 2.020 178.988 176.870 0.163 0.000 1.077 290 L CA 1.500 56.476 54.840 0.227 0.000 0.747 290 L CB -0.347 41.944 42.059 0.388 0.000 0.896 290 L HN 0.111 nan 8.230 nan 0.000 0.432 291 L N -0.683 120.629 121.223 0.148 0.000 2.083 291 L HA -0.222 4.119 4.340 0.001 0.000 0.209 291 L C 2.227 179.132 176.870 0.060 0.000 1.083 291 L CA 1.262 56.170 54.840 0.113 0.000 0.752 291 L CB -0.797 41.323 42.059 0.103 0.000 0.899 291 L HN 0.267 nan 8.230 nan 0.000 0.433 292 D N -0.400 120.021 120.400 0.035 0.000 2.123 292 D HA -0.156 4.484 4.640 0.001 0.000 0.196 292 D C 2.319 178.588 176.300 -0.051 0.000 0.992 292 D CA 1.199 55.196 54.000 -0.005 0.000 0.833 292 D CB -0.217 40.578 40.800 -0.008 0.000 0.954 292 D HN 0.107 nan 8.370 nan 0.000 0.455 293 V N 0.746 120.611 119.914 -0.082 0.000 2.343 293 V HA -0.234 3.887 4.120 0.001 0.000 0.247 293 V C 2.479 178.428 176.094 -0.241 0.000 1.051 293 V CA 1.352 63.511 62.300 -0.235 0.000 1.036 293 V CB -0.413 31.178 31.823 -0.386 0.000 0.654 293 V HN 0.197 nan 8.190 nan 0.000 0.451 294 M N -0.112 119.440 119.600 -0.080 0.000 2.175 294 M HA -0.109 4.371 4.480 0.001 0.000 0.264 294 M C 2.390 178.703 176.300 0.022 0.000 1.063 294 M CA 1.972 57.306 55.300 0.058 0.000 1.119 294 M CB -0.566 32.158 32.600 0.208 0.000 1.377 294 M HN 0.393 nan 8.290 nan 0.000 0.415 295 A N 0.788 123.608 122.820 0.000 0.000 1.877 295 A HA -0.191 4.129 4.320 0.001 0.000 0.216 295 A C 2.098 179.645 177.584 -0.062 0.000 1.186 295 A CA 1.816 53.844 52.037 -0.015 0.000 0.620 295 A CB -0.585 18.411 19.000 -0.006 0.000 0.822 295 A HN 0.422 nan 8.150 nan 0.000 0.443 296 K N -0.454 119.892 120.400 -0.090 0.000 2.211 296 K HA -0.125 4.196 4.320 0.001 0.000 0.204 296 K C 1.514 178.024 176.600 -0.149 0.000 1.047 296 K CA 1.632 57.853 56.287 -0.111 0.000 0.935 296 K CB -0.107 32.319 32.500 -0.124 0.000 0.728 296 K HN 0.429 nan 8.250 nan 0.000 0.452 297 K N -0.981 119.298 120.400 -0.201 0.000 2.358 297 K HA 0.096 4.417 4.320 0.001 0.000 0.197 297 K C 0.592 176.927 176.600 -0.441 0.000 1.025 297 K CA 0.422 56.517 56.287 -0.321 0.000 1.104 297 K CB 1.176 33.455 32.500 -0.368 0.000 0.855 297 K HN 0.255 nan 8.250 nan 0.000 0.531 298 G N 1.375 110.023 108.800 -0.254 0.000 2.147 298 G HA2 -0.272 3.689 3.960 0.001 0.000 0.244 298 G HA3 -0.272 3.689 3.960 0.001 0.000 0.244 298 G C -0.570 174.245 174.900 -0.141 0.000 1.005 298 G CA -0.094 44.896 45.100 -0.184 0.000 0.713 298 G HN 0.184 nan 8.290 nan 0.000 0.515 299 Y N 0.232 120.559 120.300 0.045 0.000 2.308 299 Y HA 0.467 5.018 4.550 0.001 0.000 0.329 299 Y C 1.572 177.549 175.900 0.128 0.000 1.111 299 Y CA -0.680 57.494 58.100 0.124 0.000 1.179 299 Y CB 1.200 39.776 38.460 0.193 0.000 1.201 299 Y HN 0.147 nan 8.280 nan 0.000 0.483 300 Q N 1.130 121.114 119.800 0.308 0.000 2.324 300 Q HA 0.080 4.421 4.340 0.001 0.000 0.207 300 Q C 0.386 176.501 176.000 0.191 0.000 0.928 300 Q CA 0.862 56.782 55.803 0.196 0.000 0.890 300 Q CB 0.457 29.280 28.738 0.141 0.000 1.001 300 Q HN 0.781 nan 8.270 nan 0.000 0.517 301 T N -3.446 111.234 114.554 0.210 0.000 2.896 301 T HA 0.498 4.849 4.350 0.001 0.000 0.297 301 T C 0.865 175.605 174.700 0.066 0.000 1.108 301 T CA -0.714 61.459 62.100 0.121 0.000 1.004 301 T CB 1.141 70.046 68.868 0.061 0.000 1.159 301 T HN -0.043 nan 8.240 nan 0.000 0.499 302 L N 0.528 121.695 121.223 -0.094 0.000 2.201 302 L HA 0.029 4.369 4.340 0.001 0.000 0.212 302 L C 1.952 178.447 176.870 -0.624 0.000 1.105 302 L CA 1.371 55.910 54.840 -0.502 0.000 0.775 302 L CB -0.695 41.137 42.059 -0.378 0.000 0.913 302 L HN 0.747 nan 8.230 nan 0.000 0.440 303 D N 0.002 120.231 120.400 -0.285 0.000 2.218 303 D HA -0.191 4.450 4.640 0.001 0.000 0.204 303 D C 1.860 178.055 176.300 -0.175 0.000 0.976 303 D CA 0.866 54.743 54.000 -0.204 0.000 0.853 303 D CB -0.050 40.698 40.800 -0.087 0.000 0.939 303 D HN 0.391 nan 8.370 nan 0.000 0.481 304 E N -0.576 119.553 120.200 -0.118 0.000 2.268 304 E HA -0.101 4.249 4.350 0.001 0.000 0.195 304 E C 0.987 177.564 176.600 -0.038 0.000 0.995 304 E CA 0.701 57.114 56.400 0.021 0.000 0.836 304 E CB 0.016 29.858 29.700 0.237 0.000 0.763 304 E HN 0.596 nan 8.360 nan 0.000 0.491 305 F N -1.501 118.237 119.950 -0.354 0.000 2.871 305 F HA 0.338 4.866 4.527 0.001 0.000 0.344 305 F C 0.507 176.116 175.800 -0.317 0.000 1.078 305 F CA -0.864 56.885 58.000 -0.418 0.000 1.149 305 F CB -0.053 38.445 39.000 -0.836 0.000 1.087 305 F HN -0.345 nan 8.300 nan 0.000 0.557 306 R N 2.065 122.161 120.500 -0.673 0.000 2.486 306 R HA 0.308 4.648 4.340 0.001 0.000 0.303 306 R C 1.334 177.434 176.300 -0.333 0.000 0.958 306 R CA 1.536 57.333 56.100 -0.506 0.000 1.077 306 R CB -0.240 29.804 30.300 -0.426 0.000 0.921 306 R HN 0.802 nan 8.270 nan 0.000 0.406 307 G N 3.890 112.411 108.800 -0.465 0.000 2.184 307 G HA2 -0.257 3.704 3.960 0.001 0.000 0.264 307 G HA3 -0.257 3.704 3.960 0.001 0.000 0.264 307 G C 0.375 175.163 174.900 -0.186 0.000 0.975 307 G CA 0.315 45.060 45.100 -0.591 0.000 0.642 307 G HN 0.601 nan 8.290 nan 0.000 0.536 308 K N 0.424 120.752 120.400 -0.121 0.000 2.500 308 K HA 0.346 4.667 4.320 0.001 0.000 0.206 308 K C 1.073 177.665 176.600 -0.013 0.000 1.034 308 K CA -0.099 56.177 56.287 -0.017 0.000 1.179 308 K CB 0.589 33.109 32.500 0.033 0.000 0.884 308 K HN 0.538 nan 8.250 nan 0.000 0.493 309 V N 2.145 122.021 119.914 -0.063 0.000 2.644 309 V HA -0.107 4.014 4.120 0.001 0.000 0.305 309 V C 0.103 176.199 176.094 0.005 0.000 1.053 309 V CA 0.199 62.474 62.300 -0.041 0.000 1.186 309 V CB 0.079 31.861 31.823 -0.069 0.000 0.895 309 V HN 0.304 nan 8.190 nan 0.000 0.490 310 R N 4.663 125.178 120.500 0.025 0.000 2.308 310 R HA 0.424 4.764 4.340 0.001 0.000 0.305 310 R C 0.262 176.582 176.300 0.034 0.000 1.053 310 R CA -0.013 56.109 56.100 0.038 0.000 0.957 310 R CB 1.109 31.439 30.300 0.049 0.000 1.022 310 R HN 0.924 nan 8.270 nan 0.000 0.461 311 T N -0.487 114.089 114.554 0.036 0.000 2.934 311 T HA 0.302 4.652 4.350 0.001 0.000 0.283 311 T C 1.195 175.917 174.700 0.037 0.000 1.005 311 T CA -0.925 61.198 62.100 0.038 0.000 1.041 311 T CB 0.927 69.821 68.868 0.042 0.000 1.042 311 T HN 0.450 nan 8.240 nan 0.000 0.505 312 L N 0.199 121.444 121.223 0.036 0.000 2.416 312 L HA 0.233 4.574 4.340 0.001 0.000 0.216 312 L C 0.888 177.776 176.870 0.030 0.000 1.098 312 L CA -0.086 54.774 54.840 0.032 0.000 0.840 312 L CB -0.477 41.600 42.059 0.031 0.000 0.981 312 L HN 0.750 nan 8.230 nan 0.000 0.462 313 D N 0.000 120.420 120.400 0.033 0.000 6.856 313 D HA 0.000 4.641 4.640 0.001 0.000 0.175 313 D CA 0.000 54.019 54.000 0.032 0.000 0.868 313 D CB 0.000 40.820 40.800 0.034 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683