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_D 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 0.000 174.738 174.700 0.064 0.000 1.109 0 T CA 0.000 62.129 62.100 0.048 0.000 1.349 0 T CB 0.000 68.893 68.868 0.042 0.000 0.612 1 M N 1.408 121.051 119.600 0.070 0.000 2.658 1 M HA 0.784 5.264 4.480 -0.000 0.000 0.295 1 M C -0.710 175.642 176.300 0.088 0.000 1.248 1 M CA -0.948 54.407 55.300 0.092 0.000 0.843 1 M CB 2.541 35.204 32.600 0.105 0.000 1.749 1 M HN 0.814 nan 8.290 nan 0.000 0.464 2 S N 0.676 116.435 115.700 0.099 0.000 2.546 2 S HA 0.570 5.040 4.470 -0.000 0.000 0.272 2 S C -0.433 174.223 174.600 0.094 0.000 1.140 2 S CA -0.688 57.563 58.200 0.086 0.000 0.920 2 S CB 1.161 64.402 63.200 0.068 0.000 1.083 2 S HN 0.791 nan 8.310 nan 0.000 0.476 3 L N 3.252 124.531 121.223 0.093 0.000 2.629 3 L HA 0.325 4.665 4.340 -0.000 0.000 0.230 3 L C 1.273 178.170 176.870 0.046 0.000 1.151 3 L CA -0.015 54.874 54.840 0.080 0.000 0.924 3 L CB -0.178 41.953 42.059 0.120 0.000 1.137 3 L HN 0.680 nan 8.230 nan 0.000 0.457 4 Q N 1.369 121.200 119.800 0.052 0.000 2.361 4 Q HA 0.238 4.578 4.340 -0.000 0.000 0.276 4 Q C -1.031 174.991 176.000 0.036 0.000 1.022 4 Q CA 0.145 55.983 55.803 0.058 0.000 0.898 4 Q CB 1.229 30.001 28.738 0.058 0.000 1.246 4 Q HN 0.027 nan 8.270 nan 0.000 0.410 5 V N 4.131 124.090 119.914 0.074 0.000 2.588 5 V HA 0.348 4.468 4.120 -0.000 0.000 0.304 5 V C -0.962 175.244 176.094 0.186 0.000 1.042 5 V CA -0.811 61.519 62.300 0.050 0.000 0.877 5 V CB 2.138 33.906 31.823 -0.092 0.000 0.996 5 V HN 0.837 nan 8.190 nan 0.000 0.425 6 D N 5.203 125.681 120.400 0.131 0.000 2.492 6 D HA 0.720 5.360 4.640 -0.000 0.000 0.248 6 D C -0.947 175.454 176.300 0.168 0.000 1.101 6 D CA -0.127 53.976 54.000 0.172 0.000 0.840 6 D CB 2.577 43.434 40.800 0.095 0.000 1.209 6 D HN 0.456 nan 8.370 nan 0.000 0.524 7 L N -1.557 119.827 121.223 0.269 0.000 2.710 7 L HA 0.445 4.785 4.340 -0.000 0.000 0.260 7 L C -0.154 176.898 176.870 0.303 0.000 0.993 7 L CA -1.034 53.949 54.840 0.238 0.000 0.877 7 L CB 1.113 43.282 42.059 0.183 0.000 1.461 7 L HN 0.346 nan 8.230 nan 0.000 0.413 8 L N 0.943 122.304 121.223 0.230 0.000 3.737 8 L HA -0.284 4.056 4.340 -0.000 0.000 0.418 8 L C 0.193 177.149 176.870 0.144 0.000 1.216 8 L CA 0.736 55.703 54.840 0.212 0.000 0.915 8 L CB -1.613 40.614 42.059 0.280 0.000 1.834 8 L HN 0.974 nan 8.230 nan 0.000 0.943 9 N N -0.436 118.330 118.700 0.109 0.000 2.725 9 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 9 N C -0.025 175.492 175.510 0.013 0.000 1.103 9 N CA 1.347 54.430 53.050 0.055 0.000 0.707 9 N CB -0.868 37.642 38.487 0.038 0.000 1.043 9 N HN 0.688 nan 8.380 nan 0.000 0.553 10 N N -0.520 118.195 118.700 0.025 0.000 2.321 10 N HA 0.386 5.126 4.740 -0.000 0.000 0.290 10 N C -0.677 174.760 175.510 -0.121 0.000 1.212 10 N CA -0.240 52.726 53.050 -0.140 0.000 0.767 10 N CB 1.715 39.984 38.487 -0.364 0.000 1.494 10 N HN -0.151 nan 8.380 nan 0.000 0.479 11 T N 1.229 115.630 114.554 -0.255 0.000 2.824 11 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 11 T C -0.884 173.614 174.700 -0.338 0.000 0.995 11 T CA -0.222 61.799 62.100 -0.132 0.000 1.009 11 T CB 0.309 69.135 68.868 -0.069 0.000 0.955 11 T HN 0.194 nan 8.240 nan 0.000 0.452 12 F N 0.813 120.761 119.950 -0.004 0.000 2.507 12 F HA 0.555 5.082 4.527 -0.000 0.000 0.325 12 F C 1.112 176.907 175.800 -0.009 0.000 1.116 12 F CA -1.234 56.761 58.000 -0.010 0.000 0.930 12 F CB 1.377 40.355 39.000 -0.035 0.000 1.146 12 F HN 0.674 nan 8.300 nan 0.000 0.447 13 A N 2.833 125.744 122.820 0.152 0.000 1.972 13 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 13 A C 0.428 178.081 177.584 0.116 0.000 1.169 13 A CA 2.014 54.114 52.037 0.105 0.000 0.635 13 A CB -0.839 18.210 19.000 0.082 0.000 0.810 13 A HN 0.903 nan 8.150 nan 0.000 0.446 14 N N -4.027 114.750 118.700 0.130 0.000 3.046 14 N HA 0.351 5.091 4.740 -0.000 0.000 0.243 14 N C -2.918 172.572 175.510 -0.032 0.000 1.452 14 N CA -1.098 52.006 53.050 0.090 0.000 0.882 14 N CB 0.861 39.475 38.487 0.212 0.000 1.425 14 N HN -0.193 nan 8.380 nan 0.000 0.517 15 P HA 0.134 nan 4.420 nan 0.000 0.245 15 P C -0.676 176.305 177.300 -0.532 0.000 1.212 15 P CA 0.426 63.231 63.100 -0.491 0.000 0.774 15 P CB -0.052 31.286 31.700 -0.603 0.000 0.999 16 F N 2.326 122.221 119.950 -0.093 0.000 2.399 16 F HA 0.378 4.905 4.527 -0.000 0.000 0.342 16 F C 1.297 176.991 175.800 -0.176 0.000 1.106 16 F CA -0.185 57.791 58.000 -0.039 0.000 1.196 16 F CB 0.444 39.566 39.000 0.204 0.000 1.163 16 F HN -0.132 nan 8.300 nan 0.000 0.547 17 M N 1.691 121.330 119.600 0.066 0.000 2.813 17 M HA 0.472 4.952 4.480 -0.000 0.000 0.270 17 M C -1.326 175.056 176.300 0.137 0.000 1.267 17 M CA -1.239 54.008 55.300 -0.089 0.000 0.822 17 M CB 2.115 34.634 32.600 -0.135 0.000 1.671 17 M HN 0.504 nan 8.290 nan 0.000 0.468 18 N N 1.207 119.979 118.700 0.120 0.000 2.444 18 N HA 0.427 5.167 4.740 -0.000 0.000 0.255 18 N C -0.656 174.903 175.510 0.082 0.000 1.255 18 N CA -0.182 52.986 53.050 0.197 0.000 0.933 18 N CB 0.866 39.449 38.487 0.160 0.000 1.143 18 N HN 0.825 nan 8.380 nan 0.000 0.453 19 A N 0.380 123.245 122.820 0.074 0.000 2.388 19 A HA 0.547 4.867 4.320 -0.000 0.000 0.257 19 A C 0.549 178.155 177.584 0.037 0.000 1.095 19 A CA -0.435 51.625 52.037 0.039 0.000 0.791 19 A CB -0.230 18.792 19.000 0.036 0.000 1.029 19 A HN 0.970 nan 8.150 nan 0.000 0.489 20 A N 1.024 123.857 122.820 0.022 0.000 2.498 20 A HA 0.493 4.813 4.320 -0.000 0.000 0.239 20 A C 1.604 179.194 177.584 0.010 0.000 1.068 20 A CA 0.814 52.857 52.037 0.010 0.000 0.766 20 A CB -0.501 18.500 19.000 0.002 0.000 1.003 20 A HN 2.731 nan 8.150 nan 0.000 0.497 21 G N 0.275 109.074 108.800 -0.001 0.000 2.258 21 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.233 21 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.233 21 G C 0.168 175.092 174.900 0.039 0.000 1.006 21 G CA 0.180 45.289 45.100 0.014 0.000 0.620 21 G HN 1.578 nan 8.290 nan 0.000 0.511 22 V N 0.976 120.919 119.914 0.049 0.000 2.384 22 V HA 0.675 4.795 4.120 -0.000 0.000 0.287 22 V C 0.822 176.941 176.094 0.041 0.000 1.020 22 V CA 0.487 62.827 62.300 0.067 0.000 0.850 22 V CB 1.314 33.191 31.823 0.091 0.000 0.987 22 V HN 0.984 nan 8.190 nan 0.000 0.436 23 M N 5.197 124.800 119.600 0.005 0.000 2.297 23 M HA -0.197 4.283 4.480 -0.000 0.000 0.200 23 M C 0.309 176.619 176.300 0.018 0.000 0.414 23 M CA 1.336 56.633 55.300 -0.005 0.000 0.449 23 M CB -0.927 31.681 32.600 0.014 0.000 1.436 23 M HN 1.059 nan 8.290 nan 0.000 0.912 24 C N -3.317 115.993 119.300 0.017 0.000 3.797 24 C HA 0.607 5.067 4.460 -0.000 0.000 0.321 24 C C 1.571 176.601 174.990 0.066 0.000 2.729 24 C CA 0.065 59.097 59.018 0.023 0.000 1.592 24 C CB -1.014 26.732 27.740 0.010 0.000 3.301 24 C HN 0.808 nan 8.230 nan 0.000 0.365 25 S N 1.028 116.777 115.700 0.082 0.000 2.468 25 S HA 0.223 4.693 4.470 -0.000 0.000 0.226 25 S C 0.734 175.438 174.600 0.174 0.000 1.051 25 S CA 1.152 59.447 58.200 0.157 0.000 0.943 25 S CB -0.353 62.883 63.200 0.061 0.000 0.810 25 S HN 0.957 nan 8.310 nan 0.000 0.509 26 T N -1.489 113.111 114.554 0.078 0.000 2.948 26 T HA 0.490 4.840 4.350 -0.000 0.000 0.285 26 T C 1.016 175.804 174.700 0.147 0.000 1.019 26 T CA -0.050 62.075 62.100 0.041 0.000 1.013 26 T CB 0.982 69.844 68.868 -0.010 0.000 1.117 26 T HN 0.028 nan 8.240 nan 0.000 0.533 27 T N 0.338 115.037 114.554 0.240 0.000 2.720 27 T HA -0.127 4.223 4.350 -0.000 0.000 0.268 27 T C 1.688 176.411 174.700 0.039 0.000 1.037 27 T CA 1.899 64.079 62.100 0.133 0.000 1.144 27 T CB -0.464 68.501 68.868 0.163 0.000 0.864 27 T HN 0.849 nan 8.240 nan 0.000 0.444 28 E N 0.698 120.924 120.200 0.044 0.000 2.085 28 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 28 E C 1.787 178.394 176.600 0.011 0.000 0.994 28 E CA 1.373 57.788 56.400 0.024 0.000 0.801 28 E CB -0.035 29.674 29.700 0.015 0.000 0.743 28 E HN 0.346 nan 8.360 nan 0.000 0.453 29 D N 0.383 120.787 120.400 0.006 0.000 2.092 29 D HA -0.177 4.463 4.640 -0.000 0.000 0.193 29 D C 2.114 178.408 176.300 -0.010 0.000 0.994 29 D CA 1.056 55.057 54.000 0.001 0.000 0.828 29 D CB -0.260 40.544 40.800 0.006 0.000 0.963 29 D HN 0.265 nan 8.370 nan 0.000 0.450 30 L N 0.227 121.410 121.223 -0.067 0.000 2.093 30 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 30 L C 2.563 179.427 176.870 -0.010 0.000 1.085 30 L CA 0.452 55.199 54.840 -0.156 0.000 0.755 30 L CB -0.311 41.358 42.059 -0.649 0.000 0.904 30 L HN -0.072 nan 8.230 nan 0.000 0.435 31 V N 0.142 120.070 119.914 0.023 0.000 2.343 31 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 31 V C 2.777 178.906 176.094 0.059 0.000 1.051 31 V CA 1.783 64.134 62.300 0.085 0.000 1.036 31 V CB -0.923 30.944 31.823 0.074 0.000 0.654 31 V HN 0.471 nan 8.190 nan 0.000 0.451 32 A N -0.590 122.254 122.820 0.041 0.000 1.902 32 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 32 A C 2.239 179.856 177.584 0.055 0.000 1.181 32 A CA 1.957 54.019 52.037 0.042 0.000 0.623 32 A CB -0.466 18.554 19.000 0.033 0.000 0.818 32 A HN 0.390 nan 8.150 nan 0.000 0.443 33 M N -0.323 119.310 119.600 0.055 0.000 2.117 33 M HA -0.102 4.378 4.480 -0.000 0.000 0.262 33 M C 2.183 178.502 176.300 0.033 0.000 1.065 33 M CA 2.048 57.375 55.300 0.044 0.000 1.114 33 M CB -1.850 30.773 32.600 0.039 0.000 1.361 33 M HN 0.463 nan 8.290 nan 0.000 0.408 34 T N 0.194 114.798 114.554 0.083 0.000 2.777 34 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 34 T C 1.649 176.369 174.700 0.033 0.000 1.040 34 T CA 1.248 63.404 62.100 0.093 0.000 1.141 34 T CB -0.199 68.752 68.868 0.138 0.000 0.868 34 T HN 0.475 nan 8.240 nan 0.000 0.444 35 E N 1.531 121.750 120.200 0.032 0.000 2.268 35 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 35 E C 1.436 178.052 176.600 0.028 0.000 0.995 35 E CA 0.299 56.712 56.400 0.021 0.000 0.836 35 E CB -0.012 29.703 29.700 0.024 0.000 0.763 35 E HN 0.508 nan 8.360 nan 0.000 0.491 36 S N 0.126 115.847 115.700 0.035 0.000 2.606 36 S HA 0.227 4.697 4.470 -0.000 0.000 0.257 36 S C 1.104 175.722 174.600 0.031 0.000 1.327 36 S CA -0.108 58.127 58.200 0.058 0.000 0.984 36 S CB 1.449 64.709 63.200 0.099 0.000 0.941 36 S HN 0.109 nan 8.310 nan 0.000 0.576 37 A N 0.965 123.832 122.820 0.078 0.000 2.235 37 A HA 0.282 4.602 4.320 -0.000 0.000 0.208 37 A C 1.284 178.881 177.584 0.022 0.000 1.172 37 A CA 0.348 52.427 52.037 0.071 0.000 0.786 37 A CB -1.418 17.649 19.000 0.112 0.000 0.804 37 A HN 1.242 nan 8.150 nan 0.000 0.479 38 S N -0.931 114.653 115.700 -0.193 0.000 2.566 38 S HA 0.302 4.772 4.470 -0.000 0.000 0.280 38 S C 1.312 175.843 174.600 -0.115 0.000 1.343 38 S CA 0.005 57.949 58.200 -0.426 0.000 1.036 38 S CB 1.108 63.645 63.200 -1.104 0.000 0.866 38 S HN 0.560 nan 8.310 nan 0.000 0.526 39 G N 0.798 109.594 108.800 -0.006 0.000 2.448 39 G HA2 0.236 4.195 3.960 -0.000 0.000 0.218 39 G HA3 0.236 4.195 3.960 -0.000 0.000 0.218 39 G C 0.557 175.579 174.900 0.203 0.000 1.135 39 G CA 0.647 45.820 45.100 0.120 0.000 0.784 39 G HN 0.948 nan 8.290 nan 0.000 0.543 40 S N -1.818 113.944 115.700 0.103 0.000 2.757 40 S HA 0.702 5.172 4.470 -0.000 0.000 0.285 40 S C -1.784 172.851 174.600 0.058 0.000 1.196 40 S CA -0.390 57.930 58.200 0.200 0.000 0.856 40 S CB 0.805 64.320 63.200 0.524 0.000 1.212 40 S HN 0.824 nan 8.310 nan 0.000 0.516 41 L N -0.536 120.779 121.223 0.153 0.000 2.622 41 L HA 0.991 5.331 4.340 -0.000 0.000 0.258 41 L C -1.606 175.380 176.870 0.194 0.000 0.996 41 L CA -0.935 53.961 54.840 0.092 0.000 0.858 41 L CB 1.618 43.707 42.059 0.051 0.000 1.449 41 L HN 0.539 nan 8.230 nan 0.000 0.411 42 V N 1.393 121.382 119.914 0.125 0.000 2.588 42 V HA 0.680 4.800 4.120 -0.000 0.000 0.304 42 V C 0.114 176.249 176.094 0.068 0.000 1.042 42 V CA 0.269 62.659 62.300 0.149 0.000 0.877 42 V CB 2.320 34.210 31.823 0.111 0.000 0.996 42 V HN 1.114 nan 8.190 nan 0.000 0.425 43 S N 5.038 120.772 115.700 0.056 0.000 2.592 43 S HA 0.456 4.926 4.470 -0.000 0.000 0.271 43 S C -0.077 174.407 174.600 -0.192 0.000 1.326 43 S CA -0.526 57.645 58.200 -0.049 0.000 1.024 43 S CB 0.986 64.198 63.200 0.019 0.000 0.921 43 S HN 0.928 nan 8.310 nan 0.000 0.527 44 K N 2.007 122.213 120.400 -0.324 0.000 2.530 44 K HA 0.028 4.348 4.320 -0.000 0.000 0.280 44 K C -0.229 176.151 176.600 -0.366 0.000 1.004 44 K CA 0.561 56.661 56.287 -0.311 0.000 1.071 44 K CB -0.407 31.930 32.500 -0.271 0.000 0.876 44 K HN 0.609 nan 8.250 nan 0.000 0.487 45 S N 3.746 119.346 115.700 -0.167 0.000 2.673 45 S HA -0.013 4.457 4.470 -0.000 0.000 0.308 45 S C 0.228 174.767 174.600 -0.101 0.000 1.246 45 S CA -0.078 58.056 58.200 -0.109 0.000 1.077 45 S CB -1.039 62.128 63.200 -0.056 0.000 0.814 45 S HN 0.714 nan 8.310 nan 0.000 0.503 46 C N 3.039 122.309 119.300 -0.050 0.000 2.470 46 C HA 0.947 5.407 4.460 -0.000 0.000 0.341 46 C C 0.458 175.500 174.990 0.087 0.000 1.190 46 C CA -0.892 58.169 59.018 0.071 0.000 1.904 46 C CB 0.718 28.606 27.740 0.247 0.000 2.354 46 C HN 0.800 nan 8.230 nan 0.000 0.509 47 T N -1.696 112.933 114.554 0.125 0.000 2.942 47 T HA 0.607 4.957 4.350 -0.000 0.000 0.289 47 T C -2.274 172.503 174.700 0.128 0.000 1.044 47 T CA -1.442 60.704 62.100 0.076 0.000 1.023 47 T CB 1.419 70.319 68.868 0.052 0.000 1.123 47 T HN 0.380 nan 8.240 nan 0.000 0.512 48 P HA 0.062 nan 4.420 nan 0.000 0.215 48 P C 0.266 177.655 177.300 0.149 0.000 1.157 48 P CA 1.196 64.357 63.100 0.103 0.000 0.874 48 P CB -0.108 31.610 31.700 0.030 0.000 0.790 49 A N -1.137 121.744 122.820 0.101 0.000 2.306 49 A HA 0.454 4.774 4.320 -0.000 0.000 0.330 49 A C -0.356 177.281 177.584 0.088 0.000 1.146 49 A CA -0.843 51.248 52.037 0.088 0.000 0.827 49 A CB -0.072 18.961 19.000 0.056 0.000 1.178 49 A HN 0.133 nan 8.150 nan 0.000 0.490 50 L N 1.067 122.332 121.223 0.069 0.000 2.543 50 L HA 0.172 4.511 4.340 -0.000 0.000 0.285 50 L C 0.189 177.081 176.870 0.036 0.000 1.236 50 L CA 0.723 55.590 54.840 0.044 0.000 0.871 50 L CB 0.178 42.241 42.059 0.008 0.000 1.121 50 L HN 0.741 nan 8.230 nan 0.000 0.501 51 R N 3.748 124.268 120.500 0.034 0.000 2.532 51 R HA 0.214 4.554 4.340 -0.000 0.000 0.297 51 R C 0.122 176.431 176.300 0.014 0.000 0.984 51 R CA -0.819 55.296 56.100 0.025 0.000 0.884 51 R CB 1.605 31.924 30.300 0.031 0.000 1.182 51 R HN 0.621 nan 8.270 nan 0.000 0.442 52 E N 1.354 121.559 120.200 0.009 0.000 2.347 52 E HA 0.029 4.379 4.350 -0.000 0.000 0.196 52 E C 1.006 177.613 176.600 0.012 0.000 1.008 52 E CA 0.885 57.288 56.400 0.005 0.000 0.852 52 E CB 0.169 29.871 29.700 0.003 0.000 0.783 52 E HN 0.947 nan 8.360 nan 0.000 0.505 53 G N 1.348 110.157 108.800 0.016 0.000 2.698 53 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.225 53 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.225 53 G C -0.280 174.633 174.900 0.022 0.000 1.345 53 G CA -0.396 44.716 45.100 0.021 0.000 0.871 53 G HN 0.136 nan 8.290 nan 0.000 0.540 54 N N 1.234 119.950 118.700 0.027 0.000 2.381 54 N HA 0.588 5.328 4.740 -0.000 0.000 0.254 54 N C -2.234 173.293 175.510 0.029 0.000 1.264 54 N CA -0.827 52.240 53.050 0.027 0.000 0.942 54 N CB 0.149 38.655 38.487 0.032 0.000 1.190 54 N HN 0.402 nan 8.380 nan 0.000 0.495 55 P HA 0.129 nan 4.420 nan 0.000 0.274 55 P C -0.307 177.012 177.300 0.033 0.000 1.231 55 P CA -0.224 62.892 63.100 0.027 0.000 0.790 55 P CB 0.278 31.992 31.700 0.023 0.000 0.951 56 T N -0.784 113.790 114.554 0.033 0.000 2.922 56 T HA 0.498 4.848 4.350 -0.000 0.000 0.285 56 T C -2.222 172.499 174.700 0.035 0.000 1.005 56 T CA -1.961 60.163 62.100 0.041 0.000 1.061 56 T CB -0.016 68.877 68.868 0.041 0.000 1.007 56 T HN 0.250 nan 8.240 nan 0.000 0.502 57 P HA 0.260 nan 4.420 nan 0.000 0.271 57 P C 0.045 177.379 177.300 0.056 0.000 1.220 57 P CA -0.549 62.583 63.100 0.053 0.000 0.768 57 P CB 0.778 32.505 31.700 0.045 0.000 0.848 58 R N 1.720 122.271 120.500 0.084 0.000 2.531 58 R HA 0.244 4.584 4.340 -0.000 0.000 0.316 58 R C -0.654 175.724 176.300 0.130 0.000 0.955 58 R CA -0.417 55.733 56.100 0.084 0.000 1.120 58 R CB 0.226 30.574 30.300 0.080 0.000 1.361 58 R HN 0.405 nan 8.270 nan 0.000 0.534 59 Y N 0.929 121.230 120.300 0.002 0.000 2.470 59 Y HA 0.582 5.132 4.550 -0.000 0.000 0.341 59 Y C -1.514 174.376 175.900 -0.016 0.000 1.021 59 Y CA -1.430 56.654 58.100 -0.027 0.000 1.025 59 Y CB 1.960 40.389 38.460 -0.051 0.000 1.266 59 Y HN 0.020 nan 8.280 nan 0.000 0.448 60 R N 4.201 124.368 120.500 -0.556 0.000 2.514 60 R HA 0.799 5.139 4.340 -0.000 0.000 0.296 60 R C -1.667 174.348 176.300 -0.476 0.000 1.012 60 R CA -0.337 55.575 56.100 -0.312 0.000 0.897 60 R CB 1.227 31.435 30.300 -0.154 0.000 1.184 60 R HN 0.802 nan 8.270 nan 0.000 0.440 61 A N 5.078 127.809 122.820 -0.148 0.000 2.425 61 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 61 A C -0.722 176.858 177.584 -0.008 0.000 1.084 61 A CA -0.105 51.924 52.037 -0.013 0.000 0.781 61 A CB 0.168 19.280 19.000 0.187 0.000 1.019 61 A HN 0.662 nan 8.150 nan 0.000 0.490 62 L N 2.248 123.478 121.223 0.012 0.000 2.376 62 L HA 0.406 4.745 4.340 -0.000 0.000 0.258 62 L C -1.750 175.120 176.870 -0.001 0.000 1.013 62 L CA -1.892 52.960 54.840 0.020 0.000 0.822 62 L CB 2.118 44.222 42.059 0.075 0.000 1.388 62 L HN 0.423 nan 8.230 nan 0.000 0.413 63 P HA -0.101 nan 4.420 nan 0.000 0.216 63 P C 1.062 178.266 177.300 -0.159 0.000 1.153 63 P CA 1.369 64.425 63.100 -0.074 0.000 0.858 63 P CB 0.255 31.914 31.700 -0.069 0.000 0.789 64 L N -2.962 118.097 121.223 -0.275 0.000 2.700 64 L HA 0.405 4.745 4.340 -0.000 0.000 0.234 64 L C 1.272 177.848 176.870 -0.490 0.000 1.156 64 L CA 0.082 54.601 54.840 -0.535 0.000 0.946 64 L CB -0.089 41.403 42.059 -0.945 0.000 1.216 64 L HN 0.149 nan 8.230 nan 0.000 0.493 65 G N -0.036 108.699 108.800 -0.110 0.000 2.152 65 G HA2 0.004 3.964 3.960 -0.000 0.000 0.058 65 G HA3 0.004 3.964 3.960 -0.000 0.000 0.058 65 G C -0.836 174.140 174.900 0.127 0.000 0.966 65 G CA 0.175 45.354 45.100 0.132 0.000 1.149 65 G HN 0.234 nan 8.290 nan 0.000 0.402 66 S N -1.012 114.767 115.700 0.131 0.000 2.565 66 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 66 S C -1.323 173.204 174.600 -0.121 0.000 1.153 66 S CA -0.166 57.964 58.200 -0.116 0.000 0.835 66 S CB 2.082 65.127 63.200 -0.258 0.000 1.122 66 S HN 1.695 nan 8.310 nan 0.000 0.462 67 I N 1.997 122.388 120.570 -0.298 0.000 2.582 67 I HA 0.685 4.855 4.170 -0.000 0.000 0.292 67 I C -1.761 174.188 176.117 -0.279 0.000 1.066 67 I CA -0.582 60.587 61.300 -0.218 0.000 1.053 67 I CB 1.816 39.718 38.000 -0.164 0.000 1.241 67 I HN 1.068 nan 8.210 nan 0.000 0.421 68 N N 3.407 122.032 118.700 -0.125 0.000 2.329 68 N HA 0.457 5.197 4.740 -0.000 0.000 0.282 68 N C -1.636 173.884 175.510 0.018 0.000 1.198 68 N CA -0.659 52.373 53.050 -0.029 0.000 0.790 68 N CB 2.246 40.796 38.487 0.105 0.000 1.579 68 N HN 0.249 nan 8.380 nan 0.000 0.475 69 S N 1.708 117.433 115.700 0.042 0.000 2.235 69 S HA 0.265 4.735 4.470 -0.000 0.000 0.152 69 S C 0.502 175.135 174.600 0.055 0.000 1.649 69 S CA -0.636 57.592 58.200 0.047 0.000 1.277 69 S CB -0.453 62.775 63.200 0.047 0.000 1.299 69 S HN 0.681 nan 8.310 nan 0.000 0.388 70 M N 1.469 121.108 119.600 0.064 0.000 2.159 70 M HA 0.099 4.579 4.480 -0.000 0.000 0.263 70 M C 1.670 177.996 176.300 0.043 0.000 1.063 70 M CA 1.403 56.741 55.300 0.063 0.000 1.110 70 M CB -0.416 32.225 32.600 0.068 0.000 1.374 70 M HN 0.767 nan 8.290 nan 0.000 0.411 71 G N 1.306 110.127 108.800 0.034 0.000 2.248 71 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.263 71 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.263 71 G C 0.193 175.104 174.900 0.019 0.000 1.082 71 G CA -0.101 45.013 45.100 0.023 0.000 0.863 71 G HN 0.539 nan 8.290 nan 0.000 0.495 72 L N -1.958 119.275 121.223 0.017 0.000 3.739 72 L HA -0.138 4.202 4.340 -0.000 0.000 0.442 72 L C -1.265 175.619 176.870 0.023 0.000 1.241 72 L CA 0.585 55.434 54.840 0.014 0.000 0.819 72 L CB -1.193 40.871 42.059 0.008 0.000 1.679 72 L HN 0.413 nan 8.230 nan 0.000 0.889 73 P HA 0.105 nan 4.420 nan 0.000 0.266 73 P C -0.525 176.797 177.300 0.037 0.000 1.215 73 P CA 0.444 63.560 63.100 0.026 0.000 0.763 73 P CB 0.733 32.447 31.700 0.022 0.000 0.806 74 N N 1.245 119.979 118.700 0.057 0.000 2.961 74 N HA 0.194 4.934 4.740 -0.000 0.000 0.245 74 N C 0.052 175.630 175.510 0.113 0.000 1.404 74 N CA -0.873 52.256 53.050 0.132 0.000 0.880 74 N CB 0.127 38.710 38.487 0.160 0.000 1.461 74 N HN -0.147 nan 8.380 nan 0.000 0.510 75 N N -0.337 118.427 118.700 0.108 0.000 2.521 75 N HA 0.212 4.952 4.740 -0.000 0.000 0.188 75 N C 0.217 175.711 175.510 -0.026 0.000 1.146 75 N CA 1.323 54.238 53.050 -0.226 0.000 0.893 75 N CB -0.337 37.517 38.487 -1.054 0.000 0.975 75 N HN 0.906 nan 8.380 nan 0.000 0.451 76 G N 0.153 109.089 108.800 0.227 0.000 2.692 76 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.686 76 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.686 76 G C 0.329 175.461 174.900 0.387 0.000 1.243 76 G CA -0.306 44.952 45.100 0.263 0.000 0.782 76 G HN 0.097 nan 8.290 nan 0.000 0.625 77 F N 1.076 121.165 119.950 0.231 0.000 2.091 77 F HA -0.085 4.442 4.527 -0.000 0.000 0.299 77 F C 2.259 178.178 175.800 0.197 0.000 1.103 77 F CA 2.704 60.849 58.000 0.241 0.000 1.228 77 F CB -0.123 38.959 39.000 0.136 0.000 0.984 77 F HN 0.509 nan 8.300 nan 0.000 0.477 78 D N 0.007 120.418 120.400 0.019 0.000 2.133 78 D HA -0.272 4.368 4.640 -0.000 0.000 0.195 78 D C 2.125 178.339 176.300 -0.143 0.000 0.997 78 D CA 1.747 55.671 54.000 -0.127 0.000 0.840 78 D CB -0.913 39.896 40.800 0.016 0.000 0.947 78 D HN 0.416 nan 8.370 nan 0.000 0.452 79 F N 0.365 120.179 119.950 -0.226 0.000 2.075 79 F HA -0.277 4.250 4.527 0.000 0.000 0.297 79 F C 2.057 177.622 175.800 -0.391 0.000 1.113 79 F CA 1.459 59.248 58.000 -0.352 0.000 1.218 79 F CB -0.395 38.290 39.000 -0.525 0.000 0.984 79 F HN -0.053 nan 8.300 nan 0.000 0.472 80 Y N -0.474 119.873 120.300 0.079 0.000 2.314 80 Y HA -0.106 4.444 4.550 -0.000 0.000 0.293 80 Y C 2.109 177.951 175.900 -0.098 0.000 1.129 80 Y CA 0.981 59.099 58.100 0.029 0.000 1.201 80 Y CB -0.974 37.581 38.460 0.157 0.000 0.999 80 Y HN 0.163 nan 8.280 nan 0.000 0.541 81 L N 0.270 121.365 121.223 -0.213 0.000 2.046 81 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 81 L C 2.390 179.152 176.870 -0.180 0.000 1.077 81 L CA 1.913 56.569 54.840 -0.306 0.000 0.747 81 L CB -0.981 40.648 42.059 -0.717 0.000 0.896 81 L HN 0.137 nan 8.230 nan 0.000 0.432 82 A N -1.430 121.260 122.820 -0.218 0.000 1.902 82 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 82 A C 2.292 179.780 177.584 -0.160 0.000 1.181 82 A CA 1.808 53.734 52.037 -0.184 0.000 0.623 82 A CB -1.191 17.677 19.000 -0.219 0.000 0.818 82 A HN 0.632 nan 8.150 nan 0.000 0.443 83 Y N 0.687 120.805 120.300 -0.303 0.000 2.145 83 Y HA -0.122 4.428 4.550 0.000 0.000 0.286 83 Y C 2.622 178.494 175.900 -0.047 0.000 1.145 83 Y CA 1.395 59.367 58.100 -0.213 0.000 1.148 83 Y CB -0.563 37.749 38.460 -0.247 0.000 0.981 83 Y HN 0.296 nan 8.280 nan 0.000 0.507 84 A N 0.171 122.955 122.820 -0.061 0.000 1.930 84 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 84 A C 2.355 179.974 177.584 0.059 0.000 1.175 84 A CA 1.788 53.823 52.037 -0.004 0.000 0.627 84 A CB -1.340 17.721 19.000 0.101 0.000 0.815 84 A HN 0.599 nan 8.150 nan 0.000 0.443 85 A N -0.941 121.867 122.820 -0.020 0.000 1.935 85 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 85 A C 1.814 179.381 177.584 -0.027 0.000 1.178 85 A CA 1.516 53.541 52.037 -0.020 0.000 0.640 85 A CB -0.120 18.851 19.000 -0.048 0.000 0.825 85 A HN 0.554 nan 8.150 nan 0.000 0.447 86 E N -2.024 118.133 120.200 -0.071 0.000 2.500 86 E HA 0.067 4.417 4.350 -0.000 0.000 0.217 86 E C 1.796 178.333 176.600 -0.105 0.000 0.848 86 E CA 0.192 56.547 56.400 -0.074 0.000 1.217 86 E CB 0.392 30.047 29.700 -0.075 0.000 1.217 86 E HN 0.625 nan 8.360 nan 0.000 0.573 87 Q N -0.284 119.396 119.800 -0.200 0.000 2.481 87 Q HA 0.083 4.423 4.340 -0.000 0.000 0.219 87 Q C 0.411 176.178 176.000 -0.387 0.000 0.920 87 Q CA 0.006 55.663 55.803 -0.242 0.000 0.915 87 Q CB 0.193 28.828 28.738 -0.172 0.000 1.057 87 Q HN 0.152 nan 8.270 nan 0.000 0.581 88 H N 1.890 120.456 119.070 -0.841 0.000 3.001 88 H HA -0.042 4.514 4.556 -0.000 0.000 0.334 88 H C -0.637 174.406 175.328 -0.474 0.000 1.034 88 H CA 0.238 55.752 56.048 -0.892 0.000 1.420 88 H CB 0.463 29.512 29.762 -1.189 0.000 1.405 88 H HN -0.073 nan 8.280 nan 0.000 0.593 89 D N 4.376 124.082 120.400 -1.157 0.000 2.435 89 D HA -0.035 4.605 4.640 -0.000 0.000 0.230 89 D C 0.045 175.874 176.300 -0.785 0.000 1.215 89 D CA 0.101 53.665 54.000 -0.727 0.000 0.947 89 D CB -0.453 40.090 40.800 -0.428 0.000 1.048 89 D HN 0.583 nan 8.370 nan 0.000 0.512 90 Y N 1.204 121.326 120.300 -0.297 0.000 2.509 90 Y HA 0.052 4.602 4.550 -0.000 0.000 0.293 90 Y C 2.490 178.335 175.900 -0.092 0.000 1.133 90 Y CA 0.771 58.832 58.100 -0.064 0.000 1.283 90 Y CB 0.127 38.580 38.460 -0.011 0.000 1.001 90 Y HN 0.479 nan 8.280 nan 0.000 0.555 91 G N -0.100 108.706 108.800 0.009 0.000 2.448 91 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 91 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 91 G C 1.732 176.606 174.900 -0.044 0.000 1.127 91 G CA 0.851 45.938 45.100 -0.022 0.000 0.766 91 G HN 0.318 nan 8.290 nan 0.000 0.552 92 R N 0.358 120.809 120.500 -0.081 0.000 2.075 92 R HA 0.186 4.526 4.340 -0.000 0.000 0.220 92 R C 0.687 176.967 176.300 -0.033 0.000 1.118 92 R CA 1.153 57.215 56.100 -0.063 0.000 0.986 92 R CB 0.052 30.300 30.300 -0.087 0.000 0.884 92 R HN 0.398 nan 8.270 nan 0.000 0.439 93 K N -0.946 119.449 120.400 -0.008 0.000 2.597 93 K HA 0.401 4.721 4.320 -0.000 0.000 0.282 93 K C -3.110 173.539 176.600 0.081 0.000 0.975 93 K CA -2.003 54.295 56.287 0.018 0.000 0.867 93 K CB 2.147 34.679 32.500 0.054 0.000 1.465 93 K HN -0.225 nan 8.250 nan 0.000 0.417 94 P HA 0.122 nan 4.420 nan 0.000 0.272 94 P C -1.225 176.036 177.300 -0.066 0.000 1.230 94 P CA -0.582 62.481 63.100 -0.062 0.000 0.788 94 P CB 0.410 31.927 31.700 -0.306 0.000 0.949 95 L N 2.796 123.892 121.223 -0.212 0.000 2.356 95 L HA 0.568 4.908 4.340 -0.000 0.000 0.277 95 L C -1.470 175.296 176.870 -0.174 0.000 0.996 95 L CA -0.396 54.273 54.840 -0.285 0.000 0.822 95 L CB 0.484 42.115 42.059 -0.714 0.000 1.256 95 L HN 0.114 nan 8.230 nan 0.000 0.413 96 F N 5.009 124.997 119.950 0.063 0.000 2.422 96 F HA 0.571 5.098 4.527 -0.000 0.000 0.333 96 F C -0.181 175.683 175.800 0.106 0.000 1.095 96 F CA -0.489 57.592 58.000 0.134 0.000 1.038 96 F CB 1.624 40.727 39.000 0.172 0.000 1.156 96 F HN 0.370 nan 8.300 nan 0.000 0.483 97 L N 2.410 123.814 121.223 0.302 0.000 2.325 97 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 97 L C -0.288 176.686 176.870 0.174 0.000 1.004 97 L CA -0.294 54.669 54.840 0.206 0.000 0.823 97 L CB 1.304 43.483 42.059 0.201 0.000 1.236 97 L HN 0.621 nan 8.230 nan 0.000 0.415 98 S N 6.338 122.093 115.700 0.092 0.000 2.513 98 S HA 0.516 4.986 4.470 -0.000 0.000 0.276 98 S C -0.426 174.178 174.600 0.006 0.000 1.254 98 S CA -0.633 57.594 58.200 0.046 0.000 1.053 98 S CB 0.643 63.847 63.200 0.007 0.000 0.958 98 S HN 0.726 nan 8.310 nan 0.000 0.491 99 M N 4.833 124.425 119.600 -0.013 0.000 2.321 99 M HA 0.455 4.935 4.480 -0.000 0.000 0.315 99 M C -0.746 175.513 176.300 -0.068 0.000 1.052 99 M CA -0.245 55.031 55.300 -0.041 0.000 0.936 99 M CB 1.773 34.313 32.600 -0.099 0.000 1.639 99 M HN 0.603 nan 8.290 nan 0.000 0.433 100 S N 3.618 119.283 115.700 -0.057 0.000 2.300 100 S HA 0.436 4.906 4.470 -0.000 0.000 0.172 100 S C -0.006 174.559 174.600 -0.058 0.000 1.484 100 S CA -0.465 57.699 58.200 -0.060 0.000 1.265 100 S CB 0.075 63.248 63.200 -0.046 0.000 1.313 100 S HN 0.999 nan 8.310 nan 0.000 0.387 101 G N 1.187 109.937 108.800 -0.084 0.000 2.484 101 G HA2 0.266 4.226 3.960 -0.000 0.000 0.235 101 G HA3 0.266 4.226 3.960 -0.000 0.000 0.235 101 G C 0.678 175.541 174.900 -0.061 0.000 1.282 101 G CA -0.324 44.728 45.100 -0.081 0.000 0.857 101 G HN 0.657 nan 8.290 nan 0.000 0.571 102 L N 1.045 122.241 121.223 -0.046 0.000 2.591 102 L HA 0.199 4.539 4.340 -0.000 0.000 0.228 102 L C 1.299 178.147 176.870 -0.035 0.000 1.133 102 L CA 0.420 55.240 54.840 -0.034 0.000 0.880 102 L CB -0.478 41.569 42.059 -0.022 0.000 1.033 102 L HN 0.618 nan 8.230 nan 0.000 0.450 103 S N -3.314 112.359 115.700 -0.045 0.000 2.607 103 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 103 S C 0.579 175.145 174.600 -0.056 0.000 1.148 103 S CA -0.768 57.407 58.200 -0.041 0.000 0.833 103 S CB 1.773 64.954 63.200 -0.032 0.000 1.130 103 S HN -0.243 nan 8.310 nan 0.000 0.470 104 V N 1.741 121.626 119.914 -0.048 0.000 2.287 104 V HA -0.157 3.963 4.120 -0.000 0.000 0.248 104 V C 2.933 178.987 176.094 -0.065 0.000 1.053 104 V CA 2.308 64.574 62.300 -0.057 0.000 1.027 104 V CB -1.004 30.797 31.823 -0.036 0.000 0.646 104 V HN 0.928 nan 8.190 nan 0.000 0.447 105 R N -0.337 120.133 120.500 -0.050 0.000 2.091 105 R HA -0.212 4.128 4.340 -0.000 0.000 0.238 105 R C 2.376 178.633 176.300 -0.071 0.000 1.136 105 R CA 2.046 58.117 56.100 -0.049 0.000 0.959 105 R CB -0.209 30.071 30.300 -0.033 0.000 0.856 105 R HN 0.653 nan 8.270 nan 0.000 0.437 106 E N -0.205 119.949 120.200 -0.077 0.000 2.051 106 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 106 E C 1.834 178.337 176.600 -0.161 0.000 0.991 106 E CA 0.977 57.315 56.400 -0.103 0.000 0.799 106 E CB -0.095 29.555 29.700 -0.083 0.000 0.748 106 E HN 0.343 nan 8.360 nan 0.000 0.449 107 N N 0.607 119.213 118.700 -0.156 0.000 2.069 107 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 107 N C 1.989 177.370 175.510 -0.215 0.000 1.031 107 N CA 0.924 53.850 53.050 -0.206 0.000 0.852 107 N CB -0.433 37.942 38.487 -0.187 0.000 1.018 107 N HN 0.007 nan 8.380 nan 0.000 0.423 108 V N 1.752 121.575 119.914 -0.151 0.000 2.295 108 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 108 V C 2.107 178.133 176.094 -0.114 0.000 1.049 108 V CA 1.630 63.860 62.300 -0.116 0.000 1.024 108 V CB -0.486 31.295 31.823 -0.069 0.000 0.648 108 V HN 0.340 nan 8.190 nan 0.000 0.447 109 E N -0.486 119.641 120.200 -0.121 0.000 2.077 109 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 109 E C 2.254 178.741 176.600 -0.187 0.000 0.989 109 E CA 1.530 57.865 56.400 -0.109 0.000 0.800 109 E CB -0.220 29.426 29.700 -0.090 0.000 0.746 109 E HN 0.534 nan 8.360 nan 0.000 0.452 110 M N 0.091 119.464 119.600 -0.378 0.000 2.099 110 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 110 M C 2.523 178.561 176.300 -0.437 0.000 1.067 110 M CA 1.026 55.837 55.300 -0.815 0.000 1.124 110 M CB -0.291 31.602 32.600 -1.178 0.000 1.353 110 M HN 0.259 nan 8.290 nan 0.000 0.410 111 C N 0.523 119.656 119.300 -0.278 0.000 2.425 111 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 111 C C 2.587 177.655 174.990 0.131 0.000 1.280 111 C CA 0.835 59.782 59.018 -0.120 0.000 1.744 111 C CB -0.913 26.682 27.740 -0.243 0.000 1.989 111 C HN 0.496 nan 8.230 nan 0.000 0.491 112 K N 0.328 120.762 120.400 0.056 0.000 2.074 112 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 112 K C 2.216 178.900 176.600 0.140 0.000 1.048 112 K CA 1.548 57.891 56.287 0.093 0.000 0.926 112 K CB -0.163 32.363 32.500 0.043 0.000 0.713 112 K HN 0.547 nan 8.250 nan 0.000 0.444 113 R N -0.046 120.556 120.500 0.169 0.000 2.127 113 R HA -0.008 4.332 4.340 -0.000 0.000 0.217 113 R C 2.176 178.662 176.300 0.310 0.000 1.074 113 R CA 0.330 56.578 56.100 0.247 0.000 0.991 113 R CB -0.139 30.371 30.300 0.351 0.000 0.895 113 R HN 0.064 nan 8.270 nan 0.000 0.450 114 L N 1.014 122.476 121.223 0.398 0.000 2.141 114 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 114 L C 2.173 179.253 176.870 0.351 0.000 1.094 114 L CA 1.518 56.602 54.840 0.408 0.000 0.763 114 L CB -0.583 41.727 42.059 0.418 0.000 0.908 114 L HN 0.106 nan 8.230 nan 0.000 0.437 115 A N -0.206 122.839 122.820 0.376 0.000 1.903 115 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 115 A C 2.459 180.151 177.584 0.179 0.000 1.191 115 A CA 2.249 54.432 52.037 0.243 0.000 0.638 115 A CB -1.223 17.866 19.000 0.148 0.000 0.823 115 A HN 0.567 nan 8.150 nan 0.000 0.451 116 A N -0.938 121.961 122.820 0.133 0.000 1.930 116 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 116 A C 2.191 179.795 177.584 0.033 0.000 1.175 116 A CA 1.640 53.723 52.037 0.077 0.000 0.627 116 A CB -0.726 18.311 19.000 0.061 0.000 0.815 116 A HN 0.428 nan 8.150 nan 0.000 0.443 117 V N -0.166 119.773 119.914 0.041 0.000 2.453 117 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 117 V C 3.011 179.070 176.094 -0.059 0.000 1.048 117 V CA 1.623 63.923 62.300 -0.001 0.000 1.049 117 V CB -1.258 30.583 31.823 0.030 0.000 0.672 117 V HN 0.588 nan 8.190 nan 0.000 0.457 118 A N 0.312 123.081 122.820 -0.085 0.000 1.883 118 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 118 A C 2.424 179.818 177.584 -0.317 0.000 1.186 118 A CA 2.740 54.609 52.037 -0.281 0.000 0.624 118 A CB -1.131 17.494 19.000 -0.626 0.000 0.822 118 A HN 0.493 nan 8.150 nan 0.000 0.444 119 T N -0.094 114.347 114.554 -0.188 0.000 2.708 119 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 119 T C 1.786 176.445 174.700 -0.069 0.000 1.037 119 T CA 1.800 63.895 62.100 -0.008 0.000 1.146 119 T CB -0.263 68.672 68.868 0.111 0.000 0.865 119 T HN 0.674 nan 8.240 nan 0.000 0.435 120 E N 0.116 120.266 120.200 -0.083 0.000 2.112 120 E HA -0.012 4.338 4.350 -0.000 0.000 0.190 120 E C 2.069 178.559 176.600 -0.184 0.000 0.979 120 E CA 0.657 56.995 56.400 -0.103 0.000 0.814 120 E CB 0.199 29.854 29.700 -0.075 0.000 0.762 120 E HN 0.205 nan 8.360 nan 0.000 0.460 121 K N -1.631 118.617 120.400 -0.254 0.000 2.474 121 K HA 0.180 4.500 4.320 -0.000 0.000 0.204 121 K C 1.071 177.262 176.600 -0.682 0.000 1.220 121 K CA 0.805 56.791 56.287 -0.502 0.000 0.966 121 K CB 1.753 33.995 32.500 -0.430 0.000 1.049 121 K HN 0.214 nan 8.250 nan 0.000 0.554 122 G N 1.984 110.569 108.800 -0.358 0.000 2.141 122 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.231 122 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.231 122 G C 0.161 175.000 174.900 -0.101 0.000 0.984 122 G CA 0.252 45.205 45.100 -0.245 0.000 0.660 122 G HN 0.156 nan 8.290 nan 0.000 0.525 123 V N 1.059 120.968 119.914 -0.010 0.000 2.720 123 V HA 0.407 4.527 4.120 -0.000 0.000 0.307 123 V C 0.770 176.877 176.094 0.022 0.000 1.071 123 V CA 0.521 62.874 62.300 0.089 0.000 1.199 123 V CB 0.544 32.455 31.823 0.147 0.000 0.900 123 V HN 0.306 nan 8.190 nan 0.000 0.494 124 I N 6.833 127.392 120.570 -0.018 0.000 2.404 124 I HA 0.346 4.516 4.170 -0.000 0.000 0.293 124 I C -0.351 175.951 176.117 0.308 0.000 0.992 124 I CA -0.723 60.630 61.300 0.087 0.000 1.149 124 I CB 1.654 39.562 38.000 -0.154 0.000 1.315 124 I HN 0.531 nan 8.210 nan 0.000 0.446 125 L N 6.548 127.993 121.223 0.371 0.000 2.331 125 L HA 0.310 4.650 4.340 -0.000 0.000 0.278 125 L C -0.015 177.082 176.870 0.378 0.000 1.106 125 L CA 0.417 55.414 54.840 0.262 0.000 0.824 125 L CB 0.641 42.671 42.059 -0.049 0.000 1.142 125 L HN 0.626 nan 8.230 nan 0.000 0.443 126 E N 4.838 125.226 120.200 0.314 0.000 2.101 126 E HA 0.261 4.611 4.350 -0.000 0.000 0.260 126 E C -1.439 175.186 176.600 0.042 0.000 0.897 126 E CA -0.889 55.641 56.400 0.216 0.000 0.744 126 E CB 1.073 30.955 29.700 0.302 0.000 1.140 126 E HN 0.651 nan 8.360 nan 0.000 0.419 127 L N 5.258 126.463 121.223 -0.030 0.000 2.313 127 L HA 0.283 4.623 4.340 -0.000 0.000 0.282 127 L C -0.499 176.323 176.870 -0.080 0.000 1.092 127 L CA -0.185 54.604 54.840 -0.086 0.000 0.831 127 L CB 0.730 42.720 42.059 -0.116 0.000 1.159 127 L HN 0.409 nan 8.230 nan 0.000 0.442 128 N N 4.936 123.589 118.700 -0.077 0.000 2.415 128 N HA 0.127 4.867 4.740 -0.000 0.000 0.246 128 N C -0.229 175.228 175.510 -0.089 0.000 1.078 128 N CA -0.231 52.774 53.050 -0.076 0.000 0.942 128 N CB 0.571 39.022 38.487 -0.061 0.000 1.140 128 N HN 0.563 nan 8.380 nan 0.000 0.501 129 L N 2.410 123.573 121.223 -0.099 0.000 2.928 129 L HA 0.245 4.585 4.340 -0.000 0.000 0.246 129 L C 0.811 177.594 176.870 -0.144 0.000 1.239 129 L CA 0.205 54.983 54.840 -0.102 0.000 1.035 129 L CB -0.732 41.280 42.059 -0.079 0.000 1.360 129 L HN 0.689 nan 8.230 nan 0.000 0.529 130 S N -3.856 111.755 115.700 -0.149 0.000 3.101 130 S HA 0.068 4.538 4.470 -0.000 0.000 0.252 130 S C 0.235 174.742 174.600 -0.154 0.000 0.920 130 S CA -0.597 57.478 58.200 -0.208 0.000 1.158 130 S CB -0.732 62.336 63.200 -0.221 0.000 1.125 130 S HN 0.187 nan 8.310 nan 0.000 0.608 131 C N 5.241 124.479 119.300 -0.104 0.000 2.657 131 C HA 0.516 4.976 4.460 -0.000 0.000 0.404 131 C C -1.419 173.535 174.990 -0.061 0.000 1.369 131 C CA -1.102 57.877 59.018 -0.066 0.000 1.665 131 C CB 0.251 27.963 27.740 -0.046 0.000 2.453 131 C HN 0.514 nan 8.230 nan 0.000 0.599 132 P HA 0.164 nan 4.420 nan 0.000 0.263 132 P C -0.065 177.237 177.300 0.004 0.000 1.448 132 P CA 0.506 63.594 63.100 -0.020 0.000 0.983 132 P CB -0.264 31.436 31.700 -0.001 0.000 1.481 133 N N -1.102 117.600 118.700 0.002 0.000 2.170 133 N HA 0.108 4.848 4.740 -0.000 0.000 0.222 133 N C -0.577 174.939 175.510 0.010 0.000 1.218 133 N CA -0.152 52.907 53.050 0.015 0.000 0.889 133 N CB 0.986 39.488 38.487 0.024 0.000 1.083 133 N HN -0.147 nan 8.380 nan 0.000 0.520 134 V N 3.097 123.011 119.914 -0.000 0.000 2.368 134 V HA 0.271 4.391 4.120 -0.000 0.000 0.266 134 V C -2.137 173.954 176.094 -0.005 0.000 1.045 134 V CA -1.637 60.662 62.300 -0.002 0.000 0.899 134 V CB 0.685 32.504 31.823 -0.007 0.000 1.006 134 V HN -0.037 nan 8.190 nan 0.000 0.470 135 P HA 0.290 nan 4.420 nan 0.000 0.267 135 P C 0.989 178.281 177.300 -0.013 0.000 1.205 135 P CA 1.030 64.124 63.100 -0.010 0.000 0.765 135 P CB 0.787 32.484 31.700 -0.006 0.000 0.828 136 G N 2.129 110.917 108.800 -0.020 0.000 2.213 136 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.236 136 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.236 136 G C 0.030 174.920 174.900 -0.016 0.000 0.991 136 G CA -0.320 44.769 45.100 -0.018 0.000 0.629 136 G HN 0.531 nan 8.290 nan 0.000 0.517 137 K N 1.811 122.201 120.400 -0.016 0.000 2.527 137 K HA 0.376 4.696 4.320 -0.000 0.000 0.240 137 K C -2.484 174.106 176.600 -0.017 0.000 0.989 137 K CA -1.447 54.830 56.287 -0.016 0.000 0.985 137 K CB 2.513 35.002 32.500 -0.019 0.000 1.221 137 K HN 0.184 nan 8.250 nan 0.000 0.458 138 P HA 0.021 nan 4.420 nan 0.000 0.270 138 P C -0.549 176.738 177.300 -0.021 0.000 1.223 138 P CA -0.309 62.794 63.100 0.005 0.000 0.785 138 P CB 0.551 32.267 31.700 0.027 0.000 0.923 139 Q N 0.236 120.009 119.800 -0.045 0.000 2.239 139 Q HA 0.004 4.344 4.340 -0.000 0.000 0.286 139 Q C 1.269 177.195 176.000 -0.123 0.000 1.102 139 Q CA 0.223 55.919 55.803 -0.178 0.000 0.936 139 Q CB -0.153 28.279 28.738 -0.511 0.000 1.127 139 Q HN 0.135 nan 8.270 nan 0.000 0.380 140 V N 2.447 122.300 119.914 -0.102 0.000 2.392 140 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 140 V C 1.684 177.764 176.094 -0.025 0.000 1.059 140 V CA 2.263 64.534 62.300 -0.048 0.000 1.051 140 V CB -0.668 31.128 31.823 -0.045 0.000 0.658 140 V HN 0.942 nan 8.190 nan 0.000 0.455 141 A N -2.066 120.710 122.820 -0.074 0.000 2.235 141 A HA -0.045 4.275 4.320 -0.000 0.000 0.208 141 A C 1.662 179.322 177.584 0.127 0.000 1.172 141 A CA 0.543 52.609 52.037 0.048 0.000 0.786 141 A CB -0.464 18.552 19.000 0.026 0.000 0.804 141 A HN 0.571 nan 8.150 nan 0.000 0.479 142 Y N -0.230 120.036 120.300 -0.056 0.000 2.461 142 Y HA 0.204 4.754 4.550 -0.000 0.000 0.277 142 Y C 0.143 175.898 175.900 -0.241 0.000 1.182 142 Y CA -0.895 57.126 58.100 -0.132 0.000 1.276 142 Y CB 0.143 38.563 38.460 -0.067 0.000 1.087 142 Y HN 0.307 nan 8.280 nan 0.000 0.519 143 D N -0.790 119.568 120.400 -0.070 0.000 2.389 143 D HA 0.127 4.767 4.640 -0.000 0.000 0.256 143 D C 0.286 176.582 176.300 -0.007 0.000 1.239 143 D CA -0.411 53.552 54.000 -0.062 0.000 0.925 143 D CB 0.093 40.901 40.800 0.014 0.000 1.145 143 D HN -0.122 nan 8.370 nan 0.000 0.542 144 F N 1.322 121.356 119.950 0.141 0.000 2.171 144 F HA -0.075 4.452 4.527 0.000 0.000 0.300 144 F C 1.963 177.815 175.800 0.087 0.000 1.090 144 F CA 0.694 58.762 58.000 0.114 0.000 1.293 144 F CB -0.183 38.866 39.000 0.082 0.000 1.013 144 F HN 0.339 nan 8.300 nan 0.000 0.486 145 D N 0.047 120.587 120.400 0.234 0.000 2.117 145 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 145 D C 2.393 178.766 176.300 0.122 0.000 0.987 145 D CA 1.437 55.529 54.000 0.153 0.000 0.829 145 D CB -0.606 40.259 40.800 0.108 0.000 0.961 145 D HN 0.217 nan 8.370 nan 0.000 0.460 146 A N 0.930 123.810 122.820 0.099 0.000 1.902 146 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 146 A C 2.205 179.831 177.584 0.070 0.000 1.181 146 A CA 1.631 53.708 52.037 0.066 0.000 0.623 146 A CB -0.635 18.390 19.000 0.042 0.000 0.818 146 A HN 0.241 nan 8.150 nan 0.000 0.443 147 M N -0.903 118.762 119.600 0.109 0.000 2.086 147 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 147 M C 2.342 178.694 176.300 0.087 0.000 1.067 147 M CA 2.125 57.489 55.300 0.106 0.000 1.116 147 M CB -0.194 32.531 32.600 0.208 0.000 1.348 147 M HN 0.465 nan 8.290 nan 0.000 0.407 148 R N -0.159 120.431 120.500 0.151 0.000 2.081 148 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 148 R C 2.293 178.679 176.300 0.143 0.000 1.131 148 R CA 2.239 58.451 56.100 0.187 0.000 0.960 148 R CB -0.439 29.991 30.300 0.217 0.000 0.856 148 R HN 0.604 nan 8.270 nan 0.000 0.436 149 Q N -0.195 119.666 119.800 0.101 0.000 2.084 149 Q HA -0.220 4.120 4.340 -0.000 0.000 0.202 149 Q C 2.285 178.304 176.000 0.032 0.000 0.978 149 Q CA 1.891 57.738 55.803 0.072 0.000 0.844 149 Q CB -0.248 28.522 28.738 0.054 0.000 0.898 149 Q HN 0.492 nan 8.270 nan 0.000 0.426 150 C N 0.171 119.471 119.300 0.001 0.000 2.413 150 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 150 C C 2.550 177.485 174.990 -0.092 0.000 1.236 150 C CA 0.862 59.852 59.018 -0.047 0.000 1.735 150 C CB -1.142 26.565 27.740 -0.056 0.000 2.031 150 C HN 0.616 nan 8.230 nan 0.000 0.474 151 L N 0.199 121.326 121.223 -0.161 0.000 2.046 151 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 151 L C 2.750 179.474 176.870 -0.243 0.000 1.077 151 L CA 2.076 56.689 54.840 -0.378 0.000 0.747 151 L CB -1.126 40.359 42.059 -0.957 0.000 0.896 151 L HN 0.385 nan 8.230 nan 0.000 0.432 152 T N -0.001 114.568 114.554 0.025 0.000 2.708 152 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 152 T C 2.020 176.796 174.700 0.128 0.000 1.037 152 T CA 1.421 63.674 62.100 0.254 0.000 1.146 152 T CB -0.251 68.772 68.868 0.257 0.000 0.865 152 T HN 0.453 nan 8.240 nan 0.000 0.435 153 A N 0.873 123.723 122.820 0.050 0.000 1.898 153 A HA -0.014 4.306 4.320 -0.000 0.000 0.216 153 A C 2.594 180.173 177.584 -0.009 0.000 1.181 153 A CA 1.221 53.269 52.037 0.018 0.000 0.620 153 A CB -0.952 18.042 19.000 -0.009 0.000 0.819 153 A HN 0.350 nan 8.150 nan 0.000 0.442 154 V N -0.211 119.667 119.914 -0.059 0.000 2.358 154 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 154 V C 2.749 178.836 176.094 -0.011 0.000 1.047 154 V CA 2.278 64.500 62.300 -0.129 0.000 1.035 154 V CB -0.736 30.884 31.823 -0.338 0.000 0.658 154 V HN 0.542 nan 8.190 nan 0.000 0.452 155 S N -0.503 115.258 115.700 0.101 0.000 2.399 155 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 155 S C 2.002 176.698 174.600 0.160 0.000 1.022 155 S CA 1.492 59.832 58.200 0.234 0.000 0.983 155 S CB -0.254 63.160 63.200 0.357 0.000 0.803 155 S HN 0.652 nan 8.310 nan 0.000 0.480 156 E N 1.137 121.405 120.200 0.113 0.000 2.204 156 E HA -0.084 4.266 4.350 -0.000 0.000 0.194 156 E C 1.618 178.252 176.600 0.056 0.000 0.989 156 E CA 1.101 57.547 56.400 0.077 0.000 0.824 156 E CB 0.064 29.801 29.700 0.062 0.000 0.756 156 E HN 0.467 nan 8.360 nan 0.000 0.477 157 V N -2.608 117.344 119.914 0.064 0.000 3.556 157 V HA 0.309 4.429 4.120 -0.000 0.000 0.287 157 V C -0.182 175.981 176.094 0.116 0.000 1.422 157 V CA -0.387 61.951 62.300 0.063 0.000 1.038 157 V CB -0.309 31.540 31.823 0.043 0.000 0.850 157 V HN 0.142 nan 8.190 nan 0.000 0.437 158 Y N 3.951 124.232 120.300 -0.032 0.000 2.749 158 Y HA 0.661 5.211 4.550 0.000 0.000 0.343 158 Y C -2.581 173.328 175.900 0.015 0.000 1.015 158 Y CA -2.679 55.411 58.100 -0.016 0.000 1.270 158 Y CB 2.211 40.594 38.460 -0.128 0.000 1.097 158 Y HN 0.128 nan 8.280 nan 0.000 0.571 159 P HA 0.170 nan 4.420 nan 0.000 0.220 159 P C -1.208 175.700 177.300 -0.655 0.000 1.778 159 P CA 0.593 63.475 63.100 -0.364 0.000 0.912 159 P CB -0.286 31.205 31.700 -0.348 0.000 1.861 160 H N -1.836 117.121 119.070 -0.189 0.000 2.980 160 H HA 0.335 4.891 4.556 -0.000 0.000 0.367 160 H C 0.018 175.483 175.328 0.228 0.000 1.206 160 H CA -0.727 55.273 56.048 -0.080 0.000 1.126 160 H CB 1.579 31.158 29.762 -0.306 0.000 1.838 160 H HN -0.136 nan 8.280 nan 0.000 0.552 161 S N 1.784 117.689 115.700 0.342 0.000 2.560 161 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 161 S C -0.734 174.164 174.600 0.496 0.000 1.327 161 S CA 0.115 58.498 58.200 0.304 0.000 1.055 161 S CB -0.292 63.042 63.200 0.224 0.000 0.868 161 S HN 0.417 nan 8.310 nan 0.000 0.506 162 F N -0.730 119.331 119.950 0.185 0.000 2.715 162 F HA 0.905 5.432 4.527 -0.000 0.000 0.318 162 F C 0.023 175.620 175.800 -0.337 0.000 1.141 162 F CA -1.184 56.874 58.000 0.096 0.000 0.950 162 F CB 0.829 39.882 39.000 0.088 0.000 1.374 162 F HN 0.609 nan 8.300 nan 0.000 0.477 163 G N -0.246 108.142 108.800 -0.687 0.000 2.600 163 G HA2 0.678 4.638 3.960 -0.000 0.000 0.303 163 G HA3 0.678 4.638 3.960 -0.000 0.000 0.303 163 G C -1.719 172.722 174.900 -0.766 0.000 1.253 163 G CA -0.728 43.275 45.100 -1.827 0.000 0.974 163 G HN 1.434 nan 8.290 nan 0.000 0.483 164 V N -1.749 117.755 119.914 -0.683 0.000 2.588 164 V HA 0.778 4.898 4.120 -0.000 0.000 0.304 164 V C -0.593 175.344 176.094 -0.262 0.000 1.042 164 V CA -1.465 60.642 62.300 -0.322 0.000 0.877 164 V CB 1.532 33.204 31.823 -0.252 0.000 0.996 164 V HN 0.675 nan 8.190 nan 0.000 0.425 165 K N 5.491 125.800 120.400 -0.153 0.000 2.248 165 K HA 0.619 4.939 4.320 -0.000 0.000 0.281 165 K C -0.439 176.088 176.600 -0.122 0.000 1.054 165 K CA -0.297 55.929 56.287 -0.103 0.000 0.903 165 K CB 0.897 33.365 32.500 -0.054 0.000 1.077 165 K HN 0.790 nan 8.250 nan 0.000 0.474 166 M N 6.220 125.742 119.600 -0.130 0.000 2.472 166 M HA 0.428 4.908 4.480 -0.000 0.000 0.331 166 M C -2.252 173.944 176.300 -0.173 0.000 1.170 166 M CA -2.833 52.378 55.300 -0.149 0.000 1.009 166 M CB 1.143 33.649 32.600 -0.156 0.000 1.672 166 M HN 0.497 nan 8.290 nan 0.000 0.453 167 P HA 0.338 nan 4.420 nan 0.000 0.276 167 P C -2.761 174.328 177.300 -0.351 0.000 1.252 167 P CA -1.350 61.532 63.100 -0.365 0.000 0.802 167 P CB -0.526 30.713 31.700 -0.768 0.000 1.035 168 P HA 0.158 nan 4.420 nan 0.000 0.275 168 P C -0.969 175.996 177.300 -0.557 0.000 1.227 168 P CA 0.376 63.304 63.100 -0.285 0.000 0.781 168 P CB 0.218 31.760 31.700 -0.263 0.000 0.906 169 Y N 0.739 120.939 120.300 -0.166 0.000 2.534 169 Y HA 0.440 4.990 4.550 -0.000 0.000 0.329 169 Y C 0.981 176.362 175.900 -0.866 0.000 1.154 169 Y CA -0.442 57.442 58.100 -0.360 0.000 1.192 169 Y CB 1.019 39.435 38.460 -0.074 0.000 1.275 169 Y HN 0.237 nan 8.280 nan 0.000 0.491 170 F N -0.398 119.496 119.950 -0.094 0.000 2.838 170 F HA 0.217 4.744 4.527 0.000 0.000 0.329 170 F C -0.698 175.002 175.800 -0.168 0.000 1.116 170 F CA -0.514 57.430 58.000 -0.093 0.000 1.155 170 F CB 0.835 39.801 39.000 -0.058 0.000 1.106 170 F HN 0.440 nan 8.300 nan 0.000 0.538 171 D N -1.520 118.729 120.400 -0.251 0.000 2.623 171 D HA 0.134 4.774 4.640 -0.000 0.000 0.241 171 D C 0.259 176.466 176.300 -0.155 0.000 1.241 171 D CA -0.706 53.245 54.000 -0.082 0.000 0.788 171 D CB 0.200 41.036 40.800 0.059 0.000 1.413 171 D HN 0.002 nan 8.370 nan 0.000 0.429 172 F N 0.501 120.369 119.950 -0.137 0.000 2.293 172 F HA -0.007 4.520 4.527 -0.000 0.000 0.300 172 F C 2.598 178.390 175.800 -0.013 0.000 1.086 172 F CA 0.825 58.839 58.000 0.024 0.000 1.375 172 F CB 0.171 39.232 39.000 0.101 0.000 1.045 172 F HN 0.546 nan 8.300 nan 0.000 0.516 173 A N -0.205 122.711 122.820 0.161 0.000 1.933 173 A HA -0.238 4.081 4.320 -0.000 0.000 0.218 173 A C 1.589 179.126 177.584 -0.080 0.000 1.175 173 A CA 1.870 53.930 52.037 0.037 0.000 0.628 173 A CB -0.945 18.073 19.000 0.028 0.000 0.814 173 A HN 0.383 nan 8.150 nan 0.000 0.444 174 H N -1.919 117.107 119.070 -0.074 0.000 2.403 174 H HA 0.050 4.606 4.556 -0.000 0.000 0.298 174 H C 1.672 176.807 175.328 -0.322 0.000 1.059 174 H CA 1.642 57.623 56.048 -0.112 0.000 1.363 174 H CB -0.266 29.471 29.762 -0.042 0.000 1.410 174 H HN 0.486 nan 8.280 nan 0.000 0.528 175 F N 1.091 120.938 119.950 -0.172 0.000 2.095 175 F HA -0.195 4.332 4.527 0.000 0.000 0.298 175 F C 2.056 177.615 175.800 -0.402 0.000 1.104 175 F CA 1.200 58.940 58.000 -0.434 0.000 1.232 175 F CB -0.595 38.090 39.000 -0.525 0.000 0.987 175 F HN 0.178 nan 8.300 nan 0.000 0.475 176 D N -0.099 120.245 120.400 -0.094 0.000 2.097 176 D HA -0.114 4.526 4.640 -0.000 0.000 0.197 176 D C 2.387 178.556 176.300 -0.217 0.000 0.984 176 D CA 1.492 55.410 54.000 -0.137 0.000 0.826 176 D CB -0.650 40.099 40.800 -0.085 0.000 0.973 176 D HN 0.207 nan 8.370 nan 0.000 0.460 177 A N 1.094 123.702 122.820 -0.353 0.000 1.877 177 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 177 A C 2.318 179.459 177.584 -0.738 0.000 1.186 177 A CA 2.360 54.027 52.037 -0.616 0.000 0.620 177 A CB -0.781 17.663 19.000 -0.926 0.000 0.822 177 A HN 0.236 nan 8.150 nan 0.000 0.443 178 A N -0.190 122.221 122.820 -0.681 0.000 1.902 178 A HA 0.164 4.484 4.320 -0.000 0.000 0.217 178 A C 2.516 180.142 177.584 0.070 0.000 1.181 178 A CA 2.151 54.055 52.037 -0.221 0.000 0.623 178 A CB -1.044 18.042 19.000 0.143 0.000 0.818 178 A HN 1.073 nan 8.150 nan 0.000 0.443 179 A N -0.549 122.352 122.820 0.134 0.000 1.902 179 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 179 A C 2.067 179.667 177.584 0.027 0.000 1.181 179 A CA 1.816 53.952 52.037 0.165 0.000 0.623 179 A CB -0.482 18.552 19.000 0.057 0.000 0.818 179 A HN 0.533 nan 8.150 nan 0.000 0.443 180 E N 0.505 120.668 120.200 -0.061 0.000 2.058 180 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 180 E C 1.922 178.501 176.600 -0.035 0.000 0.997 180 E CA 1.701 58.058 56.400 -0.071 0.000 0.801 180 E CB -0.331 29.299 29.700 -0.116 0.000 0.746 180 E HN 0.663 nan 8.360 nan 0.000 0.450 181 I N 0.743 121.298 120.570 -0.025 0.000 2.142 181 I HA -0.309 3.861 4.170 -0.000 0.000 0.240 181 I C 2.687 178.929 176.117 0.208 0.000 1.078 181 I CA 0.892 62.245 61.300 0.088 0.000 1.343 181 I CB -0.305 37.756 38.000 0.101 0.000 1.046 181 I HN 0.106 nan 8.210 nan 0.000 0.405 182 L N 0.461 121.773 121.223 0.148 0.000 2.083 182 L HA -0.217 4.123 4.340 -0.000 0.000 0.209 182 L C 2.027 178.975 176.870 0.130 0.000 1.083 182 L CA 1.138 56.066 54.840 0.146 0.000 0.752 182 L CB -0.744 41.333 42.059 0.031 0.000 0.899 182 L HN 0.333 nan 8.230 nan 0.000 0.433 183 N N 0.136 118.870 118.700 0.056 0.000 2.520 183 N HA -0.140 4.600 4.740 -0.000 0.000 0.185 183 N C 1.459 176.940 175.510 -0.049 0.000 1.068 183 N CA 0.768 53.818 53.050 0.001 0.000 0.911 183 N CB -0.027 38.447 38.487 -0.021 0.000 0.961 183 N HN 0.477 nan 8.380 nan 0.000 0.446 184 E N -0.815 119.332 120.200 -0.088 0.000 2.358 184 E HA -0.001 4.349 4.350 -0.000 0.000 0.195 184 E C -0.480 175.811 176.600 -0.516 0.000 1.010 184 E CA 0.398 56.605 56.400 -0.321 0.000 0.856 184 E CB 0.102 29.508 29.700 -0.490 0.000 0.795 184 E HN 0.232 nan 8.360 nan 0.000 0.504 185 F N 0.387 120.306 119.950 -0.053 0.000 2.359 185 F HA 0.265 4.792 4.527 -0.000 0.000 0.369 185 F C -1.871 173.870 175.800 -0.098 0.000 1.084 185 F CA -2.639 55.323 58.000 -0.063 0.000 1.096 185 F CB 1.473 40.425 39.000 -0.079 0.000 1.335 185 F HN -0.138 nan 8.300 nan 0.000 0.457 186 P HA -0.206 nan 4.420 nan 0.000 0.219 186 P C 1.485 178.781 177.300 -0.006 0.000 1.146 186 P CA 1.179 64.282 63.100 0.004 0.000 0.808 186 P CB 0.161 31.860 31.700 -0.001 0.000 0.779 187 Q N -0.691 119.118 119.800 0.016 0.000 2.378 187 Q HA -0.005 4.335 4.340 -0.000 0.000 0.205 187 Q C 0.480 176.281 176.000 -0.332 0.000 0.954 187 Q CA 0.807 56.592 55.803 -0.029 0.000 0.901 187 Q CB -1.004 27.815 28.738 0.135 0.000 0.981 187 Q HN 0.096 nan 8.270 nan 0.000 0.483 188 V N 3.625 123.267 119.914 -0.452 0.000 2.364 188 V HA -0.002 4.117 4.120 -0.000 0.000 0.252 188 V C 1.031 176.919 176.094 -0.344 0.000 1.075 188 V CA 0.239 62.131 62.300 -0.680 0.000 1.033 188 V CB 0.662 32.139 31.823 -0.575 0.000 1.116 188 V HN 0.277 nan 8.190 nan 0.000 0.488 189 Q N 3.422 123.062 119.800 -0.266 0.000 2.384 189 Q HA 0.232 4.572 4.340 -0.000 0.000 0.207 189 Q C 0.065 176.087 176.000 0.037 0.000 0.904 189 Q CA 0.419 56.193 55.803 -0.048 0.000 0.933 189 Q CB 0.870 29.655 28.738 0.078 0.000 1.077 189 Q HN 0.812 nan 8.270 nan 0.000 0.522 190 F N -1.752 118.049 119.950 -0.250 0.000 2.613 190 F HA 0.688 5.215 4.527 -0.000 0.000 0.310 190 F C -1.085 174.479 175.800 -0.394 0.000 1.085 190 F CA -1.527 56.248 58.000 -0.376 0.000 0.945 190 F CB 1.114 39.661 39.000 -0.755 0.000 1.298 190 F HN -0.269 nan 8.300 nan 0.000 0.455 191 I N 2.048 122.491 120.570 -0.211 0.000 2.447 191 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 191 I C -0.884 175.166 176.117 -0.111 0.000 1.023 191 I CA -0.671 60.468 61.300 -0.267 0.000 1.083 191 I CB 2.365 40.190 38.000 -0.291 0.000 1.245 191 I HN 0.675 nan 8.210 nan 0.000 0.434 192 T N 4.907 119.404 114.554 -0.095 0.000 2.733 192 T HA 0.311 4.661 4.350 -0.000 0.000 0.294 192 T C -0.485 174.216 174.700 0.001 0.000 0.956 192 T CA -0.246 61.878 62.100 0.040 0.000 0.987 192 T CB 0.304 69.230 68.868 0.097 0.000 0.920 192 T HN 0.519 nan 8.240 nan 0.000 0.470 193 C N 5.923 125.261 119.300 0.064 0.000 2.316 193 C HA 0.763 5.223 4.460 -0.000 0.000 0.324 193 C C 0.240 175.309 174.990 0.132 0.000 1.226 193 C CA -1.086 57.983 59.018 0.085 0.000 1.450 193 C CB -1.515 26.315 27.740 0.149 0.000 2.123 193 C HN 0.932 nan 8.230 nan 0.000 0.454 194 I N 0.616 121.250 120.570 0.107 0.000 3.095 194 I HA 0.609 4.779 4.170 -0.000 0.000 0.310 194 I C -0.522 175.617 176.117 0.037 0.000 1.196 194 I CA -0.551 60.784 61.300 0.059 0.000 0.985 194 I CB 1.262 39.304 38.000 0.071 0.000 1.250 194 I HN 0.373 nan 8.210 nan 0.000 0.446 195 N N 1.365 120.063 118.700 -0.004 0.000 2.322 195 N HA 0.261 5.001 4.740 -0.000 0.000 0.270 195 N C -0.153 175.373 175.510 0.027 0.000 1.286 195 N CA -0.065 52.982 53.050 -0.005 0.000 0.948 195 N CB 1.032 39.487 38.487 -0.053 0.000 1.164 195 N HN 0.773 nan 8.380 nan 0.000 0.551 196 S N 0.175 115.895 115.700 0.034 0.000 2.580 196 S HA 0.141 4.611 4.470 -0.000 0.000 0.266 196 S C 0.569 175.223 174.600 0.090 0.000 1.354 196 S CA -0.297 57.941 58.200 0.063 0.000 1.008 196 S CB 0.176 63.405 63.200 0.049 0.000 0.898 196 S HN 0.338 nan 8.310 nan 0.000 0.555 197 I N 2.271 122.915 120.570 0.123 0.000 2.421 197 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 197 I C 1.274 177.458 176.117 0.112 0.000 1.089 197 I CA -0.209 61.194 61.300 0.173 0.000 1.354 197 I CB -0.340 37.770 38.000 0.182 0.000 1.413 197 I HN 0.661 nan 8.210 nan 0.000 0.513 198 G N 4.875 113.760 108.800 0.142 0.000 2.491 198 G HA2 0.015 3.975 3.960 -0.000 0.000 0.242 198 G HA3 0.015 3.975 3.960 -0.000 0.000 0.242 198 G C 0.506 175.462 174.900 0.094 0.000 1.266 198 G CA -0.293 44.871 45.100 0.107 0.000 0.844 198 G HN 0.851 nan 8.290 nan 0.000 0.571 199 N N -0.434 118.326 118.700 0.100 0.000 2.725 199 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 199 N C 0.890 176.505 175.510 0.174 0.000 1.031 199 N CA 1.079 54.237 53.050 0.179 0.000 0.720 199 N CB -1.015 37.570 38.487 0.163 0.000 0.930 199 N HN 0.943 nan 8.380 nan 0.000 0.543 200 G N -0.317 108.502 108.800 0.031 0.000 2.616 200 G HA2 0.514 4.474 3.960 -0.000 0.000 0.268 200 G HA3 0.514 4.474 3.960 -0.000 0.000 0.268 200 G C -0.143 174.640 174.900 -0.195 0.000 1.213 200 G CA -0.389 44.656 45.100 -0.092 0.000 0.926 200 G HN 0.250 nan 8.290 nan 0.000 0.523 201 L N 0.632 121.670 121.223 -0.307 0.000 2.491 201 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 201 L C -0.714 175.979 176.870 -0.295 0.000 0.971 201 L CA -0.512 54.056 54.840 -0.452 0.000 0.857 201 L CB 2.037 43.651 42.059 -0.741 0.000 1.226 201 L HN 0.295 nan 8.230 nan 0.000 0.408 202 V N 6.329 126.102 119.914 -0.234 0.000 2.427 202 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 202 V C 0.044 176.057 176.094 -0.134 0.000 1.034 202 V CA -0.304 61.903 62.300 -0.155 0.000 0.893 202 V CB 1.671 33.425 31.823 -0.114 0.000 0.982 202 V HN 0.599 nan 8.190 nan 0.000 0.452 203 I N 3.495 124.005 120.570 -0.100 0.000 2.498 203 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 203 I C -0.666 175.421 176.117 -0.050 0.000 1.032 203 I CA -0.565 60.687 61.300 -0.081 0.000 1.073 203 I CB 2.143 40.094 38.000 -0.083 0.000 1.251 203 I HN 0.495 nan 8.210 nan 0.000 0.426 204 D N 4.699 125.075 120.400 -0.040 0.000 2.316 204 D HA 0.310 4.950 4.640 -0.000 0.000 0.245 204 D C 0.758 177.045 176.300 -0.022 0.000 1.171 204 D CA -0.049 53.936 54.000 -0.025 0.000 0.856 204 D CB 2.082 42.870 40.800 -0.020 0.000 1.090 204 D HN 0.689 nan 8.370 nan 0.000 0.476 205 A N 4.343 127.153 122.820 -0.017 0.000 1.933 205 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 205 A C 1.901 179.478 177.584 -0.012 0.000 1.175 205 A CA 1.325 53.353 52.037 -0.015 0.000 0.628 205 A CB -0.355 18.638 19.000 -0.012 0.000 0.814 205 A HN 0.770 nan 8.150 nan 0.000 0.444 206 E N -0.386 119.808 120.200 -0.010 0.000 2.031 206 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 206 E C 2.003 178.599 176.600 -0.007 0.000 0.994 206 E CA 1.913 58.309 56.400 -0.007 0.000 0.800 206 E CB -0.127 29.570 29.700 -0.005 0.000 0.752 206 E HN 0.716 nan 8.360 nan 0.000 0.447 207 T N -2.267 112.281 114.554 -0.009 0.000 3.100 207 T HA 0.048 4.398 4.350 -0.000 0.000 0.253 207 T C 0.276 174.969 174.700 -0.011 0.000 1.118 207 T CA 0.585 62.680 62.100 -0.008 0.000 1.058 207 T CB -0.136 68.727 68.868 -0.008 0.000 0.953 207 T HN 0.309 nan 8.240 nan 0.000 0.515 208 E N 0.521 120.713 120.200 -0.014 0.000 2.539 208 E HA -0.148 4.202 4.350 -0.000 0.000 0.253 208 E C -0.696 175.892 176.600 -0.021 0.000 1.145 208 E CA 0.341 56.730 56.400 -0.017 0.000 0.738 208 E CB -1.999 27.693 29.700 -0.013 0.000 1.308 208 E HN 0.580 nan 8.360 nan 0.000 0.409 209 S N -0.401 115.285 115.700 -0.024 0.000 2.570 209 S HA 0.547 5.017 4.470 -0.000 0.000 0.286 209 S C 0.238 174.813 174.600 -0.041 0.000 1.099 209 S CA -0.501 57.683 58.200 -0.027 0.000 0.913 209 S CB 2.326 65.515 63.200 -0.017 0.000 1.085 209 S HN 0.376 nan 8.310 nan 0.000 0.480 210 V N 0.965 120.848 119.914 -0.051 0.000 3.432 210 V HA 0.344 4.464 4.120 -0.000 0.000 0.304 210 V C 1.089 177.153 176.094 -0.050 0.000 1.107 210 V CA 0.259 62.516 62.300 -0.071 0.000 1.153 210 V CB 0.372 32.145 31.823 -0.083 0.000 1.072 210 V HN 0.940 nan 8.190 nan 0.000 0.485 211 V N 0.590 120.469 119.914 -0.058 0.000 3.605 211 V HA 0.447 4.567 4.120 -0.000 0.000 0.284 211 V C 0.612 176.687 176.094 -0.032 0.000 1.386 211 V CA 0.665 62.940 62.300 -0.042 0.000 1.053 211 V CB -0.884 30.909 31.823 -0.049 0.000 0.857 211 V HN 0.918 nan 8.190 nan 0.000 0.436 212 I N -2.599 117.951 120.570 -0.033 0.000 2.689 212 I HA 0.589 4.759 4.170 -0.000 0.000 0.299 212 I C 0.852 176.972 176.117 0.005 0.000 1.059 212 I CA -0.913 60.381 61.300 -0.010 0.000 1.055 212 I CB 2.360 40.351 38.000 -0.014 0.000 1.243 212 I HN -0.044 nan 8.210 nan 0.000 0.425 213 K N 2.904 123.316 120.400 0.019 0.000 2.044 213 K HA 0.268 4.588 4.320 -0.000 0.000 0.204 213 K C -1.550 175.071 176.600 0.035 0.000 1.049 213 K CA 0.364 56.666 56.287 0.024 0.000 0.945 213 K CB -0.843 31.671 32.500 0.025 0.000 0.724 213 K HN 0.552 nan 8.250 nan 0.000 0.440 214 P HA 0.016 nan 4.420 nan 0.000 0.269 214 P C -1.148 176.194 177.300 0.070 0.000 1.215 214 P CA 0.391 63.519 63.100 0.046 0.000 0.780 214 P CB 0.530 32.256 31.700 0.043 0.000 0.898 215 K N 1.138 121.580 120.400 0.070 0.000 3.096 215 K HA -0.263 4.057 4.320 -0.000 0.000 0.266 215 K C -0.166 176.555 176.600 0.203 0.000 1.043 215 K CA 0.503 56.848 56.287 0.097 0.000 0.758 215 K CB -1.689 30.868 32.500 0.095 0.000 1.260 215 K HN 0.466 nan 8.250 nan 0.000 0.481 216 Q N -2.634 117.258 119.800 0.153 0.000 2.461 216 Q HA -0.273 4.067 4.340 -0.000 0.000 0.264 216 Q C 0.871 176.973 176.000 0.171 0.000 1.085 216 Q CA 1.790 57.703 55.803 0.182 0.000 1.006 216 Q CB -1.889 26.992 28.738 0.238 0.000 1.437 216 Q HN 0.956 nan 8.270 nan 0.000 0.514 217 G N -2.756 106.104 108.800 0.101 0.000 2.195 217 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.246 217 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.246 217 G C -0.095 174.752 174.900 -0.088 0.000 0.984 217 G CA -0.153 44.929 45.100 -0.029 0.000 0.633 217 G HN 0.312 nan 8.290 nan 0.000 0.525 218 F N 1.572 121.504 119.950 -0.030 0.000 2.456 218 F HA 0.563 5.090 4.527 -0.000 0.000 0.358 218 F C 1.145 176.924 175.800 -0.034 0.000 1.095 218 F CA 0.848 58.827 58.000 -0.035 0.000 1.216 218 F CB 1.556 40.539 39.000 -0.028 0.000 1.125 218 F HN 0.357 nan 8.300 nan 0.000 0.549 219 G N 1.008 109.862 108.800 0.090 0.000 2.660 219 G HA2 0.517 4.477 3.960 -0.000 0.000 0.290 219 G HA3 0.517 4.477 3.960 -0.000 0.000 0.290 219 G C -0.957 173.953 174.900 0.016 0.000 1.432 219 G CA -0.681 44.445 45.100 0.043 0.000 0.807 219 G HN 0.832 nan 8.290 nan 0.000 0.485 220 G N -0.609 108.200 108.800 0.015 0.000 2.380 220 G HA2 0.506 4.466 3.960 -0.000 0.000 0.262 220 G HA3 0.506 4.466 3.960 -0.000 0.000 0.262 220 G C -0.011 174.882 174.900 -0.011 0.000 1.243 220 G CA -0.350 44.759 45.100 0.015 0.000 0.865 220 G HN 0.571 nan 8.290 nan 0.000 0.513 221 L N 1.939 123.155 121.223 -0.011 0.000 2.312 221 L HA 0.669 5.009 4.340 -0.000 0.000 0.281 221 L C 0.969 177.886 176.870 0.079 0.000 1.070 221 L CA -0.456 54.377 54.840 -0.012 0.000 0.805 221 L CB 1.516 43.511 42.059 -0.106 0.000 1.174 221 L HN 0.644 nan 8.230 nan 0.000 0.434 222 G N 0.225 109.100 108.800 0.126 0.000 2.818 222 G HA2 0.715 4.675 3.960 -0.000 0.000 0.286 222 G HA3 0.715 4.675 3.960 -0.000 0.000 0.286 222 G C -0.230 174.810 174.900 0.234 0.000 1.364 222 G CA -0.179 45.013 45.100 0.155 0.000 0.938 222 G HN 0.955 nan 8.290 nan 0.000 0.490 223 G N -0.256 108.663 108.800 0.200 0.000 2.488 223 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 223 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 223 G C 1.115 176.219 174.900 0.340 0.000 1.209 223 G CA 0.540 45.813 45.100 0.289 0.000 0.929 223 G HN 0.829 nan 8.290 nan 0.000 0.578 224 R N -0.765 119.898 120.500 0.272 0.000 2.120 224 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 224 R C 2.376 178.714 176.300 0.063 0.000 1.123 224 R CA 1.953 58.103 56.100 0.084 0.000 0.975 224 R CB -0.383 29.819 30.300 -0.163 0.000 0.866 224 R HN 0.552 nan 8.270 nan 0.000 0.446 225 Y N 0.470 120.833 120.300 0.105 0.000 2.193 225 Y HA -0.212 4.338 4.550 -0.000 0.000 0.285 225 Y C 2.348 178.314 175.900 0.109 0.000 1.166 225 Y CA 1.546 59.697 58.100 0.085 0.000 1.181 225 Y CB -0.359 38.142 38.460 0.069 0.000 0.976 225 Y HN 0.003 nan 8.280 nan 0.000 0.520 226 V N -2.844 117.248 119.914 0.297 0.000 3.621 226 V HA 0.099 4.219 4.120 -0.000 0.000 0.285 226 V C 1.750 177.968 176.094 0.207 0.000 1.346 226 V CA 0.248 62.694 62.300 0.243 0.000 1.104 226 V CB -0.344 31.612 31.823 0.222 0.000 0.913 226 V HN 0.243 nan 8.190 nan 0.000 0.432 227 L N 1.662 123.001 121.223 0.194 0.000 2.017 227 L HA 0.127 4.467 4.340 -0.000 0.000 0.208 227 L C -0.127 176.807 176.870 0.106 0.000 1.073 227 L CA 2.581 57.520 54.840 0.166 0.000 0.745 227 L CB -1.496 40.661 42.059 0.163 0.000 0.894 227 L HN 0.268 nan 8.230 nan 0.000 0.432 228 P HA -0.072 nan 4.420 nan 0.000 0.217 228 P C 1.572 178.944 177.300 0.120 0.000 1.151 228 P CA 1.584 64.742 63.100 0.096 0.000 0.828 228 P CB -0.115 31.652 31.700 0.111 0.000 0.788 229 T N -0.466 114.188 114.554 0.167 0.000 2.708 229 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 229 T C 1.891 176.671 174.700 0.133 0.000 1.037 229 T CA 1.705 63.918 62.100 0.188 0.000 1.146 229 T CB -0.938 68.087 68.868 0.262 0.000 0.865 229 T HN 0.035 nan 8.240 nan 0.000 0.435 230 A N 1.398 124.297 122.820 0.131 0.000 1.877 230 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 230 A C 2.318 179.926 177.584 0.040 0.000 1.186 230 A CA 1.299 53.416 52.037 0.134 0.000 0.620 230 A CB -0.935 18.203 19.000 0.231 0.000 0.822 230 A HN 0.479 nan 8.150 nan 0.000 0.443 231 L N -0.756 120.418 121.223 -0.082 0.000 2.079 231 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 231 L C 3.091 179.921 176.870 -0.067 0.000 1.081 231 L CA 1.060 55.799 54.840 -0.169 0.000 0.752 231 L CB -0.649 41.302 42.059 -0.180 0.000 0.896 231 L HN 0.455 nan 8.230 nan 0.000 0.433 232 A N 0.178 123.000 122.820 0.005 0.000 1.877 232 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 232 A C 2.130 179.649 177.584 -0.108 0.000 1.186 232 A CA 1.927 53.971 52.037 0.011 0.000 0.620 232 A CB -0.622 18.473 19.000 0.159 0.000 0.822 232 A HN 0.476 nan 8.150 nan 0.000 0.443 233 N N -0.061 118.648 118.700 0.014 0.000 2.142 233 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 233 N C 1.811 177.390 175.510 0.116 0.000 1.023 233 N CA 1.534 54.626 53.050 0.069 0.000 0.852 233 N CB -0.246 38.405 38.487 0.273 0.000 0.998 233 N HN 0.261 nan 8.380 nan 0.000 0.424 234 V N 2.322 122.296 119.914 0.099 0.000 2.252 234 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 234 V C 2.262 178.389 176.094 0.056 0.000 1.056 234 V CA 1.624 63.990 62.300 0.110 0.000 1.022 234 V CB -0.676 31.190 31.823 0.073 0.000 0.641 234 V HN 0.450 nan 8.190 nan 0.000 0.445 235 N N -0.090 118.577 118.700 -0.057 0.000 2.216 235 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 235 N C 1.901 177.322 175.510 -0.149 0.000 1.017 235 N CA 1.358 54.366 53.050 -0.070 0.000 0.861 235 N CB 0.006 38.431 38.487 -0.103 0.000 0.986 235 N HN 0.456 nan 8.380 nan 0.000 0.428 236 A N 0.525 123.088 122.820 -0.428 0.000 1.883 236 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 236 A C 1.821 179.006 177.584 -0.665 0.000 1.186 236 A CA 1.137 52.668 52.037 -0.844 0.000 0.624 236 A CB -0.884 16.945 19.000 -1.953 0.000 0.822 236 A HN 0.333 nan 8.150 nan 0.000 0.444 237 F N -2.282 117.515 119.950 -0.255 0.000 2.234 237 F HA -0.022 4.505 4.527 -0.000 0.000 0.296 237 F C 2.136 177.905 175.800 -0.051 0.000 1.089 237 F CA 1.008 58.940 58.000 -0.115 0.000 1.343 237 F CB -0.827 38.147 39.000 -0.043 0.000 1.040 237 F HN 0.395 nan 8.300 nan 0.000 0.498 238 Y N 1.315 121.631 120.300 0.027 0.000 2.165 238 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 238 Y C 2.466 178.336 175.900 -0.050 0.000 1.155 238 Y CA 1.691 59.786 58.100 -0.008 0.000 1.164 238 Y CB -0.342 38.098 38.460 -0.033 0.000 0.978 238 Y HN -0.100 nan 8.280 nan 0.000 0.513 239 R N -0.482 119.984 120.500 -0.057 0.000 2.075 239 R HA -0.070 4.270 4.340 -0.000 0.000 0.232 239 R C 2.272 178.466 176.300 -0.177 0.000 1.126 239 R CA 1.666 57.681 56.100 -0.141 0.000 0.963 239 R CB -0.198 30.030 30.300 -0.119 0.000 0.858 239 R HN 0.301 nan 8.270 nan 0.000 0.435 240 R N -0.925 119.473 120.500 -0.170 0.000 2.246 240 R HA 0.132 4.472 4.340 -0.000 0.000 0.199 240 R C 0.274 176.529 176.300 -0.076 0.000 0.984 240 R CA 0.266 56.282 56.100 -0.140 0.000 1.015 240 R CB 0.581 30.765 30.300 -0.194 0.000 0.930 240 R HN 0.105 nan 8.270 nan 0.000 0.475 241 C N 1.797 121.062 119.300 -0.058 0.000 3.094 241 C HA 0.276 4.736 4.460 -0.000 0.000 0.262 241 C C -1.426 173.499 174.990 -0.108 0.000 1.459 241 C CA -1.308 57.689 59.018 -0.035 0.000 1.570 241 C CB 0.848 28.621 27.740 0.055 0.000 2.056 241 C HN 0.265 nan 8.230 nan 0.000 0.499 242 P HA -0.069 nan 4.420 nan 0.000 0.222 242 P C 1.403 178.628 177.300 -0.125 0.000 1.147 242 P CA 1.415 64.397 63.100 -0.196 0.000 0.790 242 P CB 0.217 31.817 31.700 -0.165 0.000 0.780 243 G N -0.584 108.169 108.800 -0.078 0.000 2.920 243 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.208 243 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.208 243 G C 0.571 175.454 174.900 -0.027 0.000 1.159 243 G CA 0.021 45.093 45.100 -0.047 0.000 0.784 243 G HN 0.292 nan 8.290 nan 0.000 0.535 244 K N -0.370 120.012 120.400 -0.029 0.000 2.395 244 K HA 0.591 4.911 4.320 -0.000 0.000 0.247 244 K C -0.910 175.715 176.600 0.041 0.000 0.973 244 K CA -0.847 55.440 56.287 0.001 0.000 0.828 244 K CB 2.312 34.800 32.500 -0.021 0.000 1.272 244 K HN -0.057 nan 8.250 nan 0.000 0.439 245 L N 2.036 123.315 121.223 0.094 0.000 2.375 245 L HA 0.397 4.737 4.340 -0.000 0.000 0.271 245 L C -0.236 176.740 176.870 0.177 0.000 1.107 245 L CA -0.875 54.065 54.840 0.166 0.000 0.806 245 L CB 0.477 42.677 42.059 0.234 0.000 1.146 245 L HN 0.307 nan 8.230 nan 0.000 0.447 246 I N 1.938 122.659 120.570 0.251 0.000 2.404 246 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 246 I C -0.513 175.849 176.117 0.408 0.000 0.992 246 I CA -0.374 61.075 61.300 0.248 0.000 1.149 246 I CB 1.428 39.574 38.000 0.244 0.000 1.315 246 I HN 0.240 nan 8.210 nan 0.000 0.446 247 F N 3.235 123.195 119.950 0.017 0.000 2.415 247 F HA 0.604 5.131 4.527 -0.000 0.000 0.348 247 F C 0.978 176.757 175.800 -0.035 0.000 1.119 247 F CA -1.401 56.549 58.000 -0.083 0.000 1.069 247 F CB 1.575 40.486 39.000 -0.150 0.000 1.124 247 F HN 0.456 nan 8.300 nan 0.000 0.472 248 G N 1.230 110.084 108.800 0.090 0.000 2.377 248 G HA2 0.451 4.411 3.960 -0.000 0.000 0.299 248 G HA3 0.451 4.411 3.960 -0.000 0.000 0.299 248 G C -1.379 173.444 174.900 -0.129 0.000 1.150 248 G CA -0.363 44.787 45.100 0.085 0.000 0.847 248 G HN 0.823 nan 8.290 nan 0.000 0.501 249 C N 1.229 120.517 119.300 -0.019 0.000 2.642 249 C HA 0.913 5.373 4.460 -0.000 0.000 0.344 249 C C 0.027 175.066 174.990 0.082 0.000 1.110 249 C CA 0.665 59.656 59.018 -0.045 0.000 1.298 249 C CB 0.389 28.140 27.740 0.017 0.000 1.827 249 C HN 1.929 nan 8.230 nan 0.000 0.467 250 G N 3.464 112.302 108.800 0.063 0.000 2.944 250 G HA2 0.493 4.453 3.960 -0.000 0.000 0.471 250 G HA3 0.493 4.453 3.960 -0.000 0.000 0.471 250 G C 0.512 175.561 174.900 0.250 0.000 1.388 250 G CA 0.522 45.724 45.100 0.170 0.000 1.087 250 G HN 2.511 nan 8.290 nan 0.000 0.596 251 G N -0.695 108.212 108.800 0.179 0.000 2.148 251 G HA2 0.003 3.963 3.960 -0.000 0.000 0.254 251 G HA3 0.003 3.963 3.960 -0.000 0.000 0.254 251 G C 0.518 175.578 174.900 0.266 0.000 0.981 251 G CA 0.643 45.898 45.100 0.258 0.000 0.670 251 G HN 1.837 nan 8.290 nan 0.000 0.528 252 V N 0.662 120.632 119.914 0.093 0.000 2.389 252 V HA 0.476 4.596 4.120 -0.000 0.000 0.264 252 V C 0.911 176.963 176.094 -0.071 0.000 1.049 252 V CA 0.150 62.507 62.300 0.095 0.000 0.932 252 V CB 0.635 32.487 31.823 0.048 0.000 1.011 252 V HN 0.326 nan 8.190 nan 0.000 0.475 253 Y N 2.250 122.583 120.300 0.055 0.000 2.467 253 Y HA 0.184 4.734 4.550 -0.000 0.000 0.259 253 Y C 1.404 177.296 175.900 -0.013 0.000 1.084 253 Y CA 0.312 58.416 58.100 0.006 0.000 1.275 253 Y CB 0.861 39.326 38.460 0.008 0.000 1.208 253 Y HN 0.702 nan 8.280 nan 0.000 0.511 254 T N -3.933 110.732 114.554 0.186 0.000 2.887 254 T HA 0.488 4.838 4.350 -0.000 0.000 0.292 254 T C 1.322 176.108 174.700 0.144 0.000 1.087 254 T CA -0.272 61.896 62.100 0.113 0.000 1.009 254 T CB 1.374 70.306 68.868 0.107 0.000 1.203 254 T HN 0.083 nan 8.240 nan 0.000 0.518 255 G N -0.242 108.629 108.800 0.118 0.000 2.442 255 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 255 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 255 G C 1.113 176.160 174.900 0.245 0.000 1.141 255 G CA 1.128 46.355 45.100 0.211 0.000 0.763 255 G HN 0.922 nan 8.290 nan 0.000 0.554 256 E N 0.327 120.629 120.200 0.170 0.000 2.077 256 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 256 E C 1.851 178.617 176.600 0.277 0.000 0.989 256 E CA 1.139 57.651 56.400 0.186 0.000 0.800 256 E CB 0.003 29.761 29.700 0.096 0.000 0.746 256 E HN 0.305 nan 8.360 nan 0.000 0.452 257 D N 0.253 120.802 120.400 0.249 0.000 2.144 257 D HA -0.163 4.477 4.640 -0.000 0.000 0.199 257 D C 1.805 178.314 176.300 0.349 0.000 0.984 257 D CA 1.285 55.454 54.000 0.282 0.000 0.834 257 D CB -0.301 40.669 40.800 0.283 0.000 0.955 257 D HN 0.292 nan 8.370 nan 0.000 0.465 258 A N 0.547 123.578 122.820 0.350 0.000 1.933 258 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 258 A C 2.076 179.843 177.584 0.304 0.000 1.175 258 A CA 0.902 53.135 52.037 0.327 0.000 0.628 258 A CB -0.977 18.296 19.000 0.456 0.000 0.814 258 A HN 0.242 nan 8.150 nan 0.000 0.444 259 F N 0.770 120.841 119.950 0.202 0.000 2.126 259 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 259 F C 1.869 177.771 175.800 0.171 0.000 1.096 259 F CA 1.710 59.823 58.000 0.189 0.000 1.255 259 F CB -0.246 38.796 39.000 0.070 0.000 0.997 259 F HN 0.151 nan 8.300 nan 0.000 0.479 260 L N -0.684 120.616 121.223 0.128 0.000 2.017 260 L HA -0.270 4.070 4.340 -0.000 0.000 0.208 260 L C 2.696 179.509 176.870 -0.095 0.000 1.073 260 L CA 1.491 56.320 54.840 -0.018 0.000 0.745 260 L CB -1.195 40.901 42.059 0.063 0.000 0.894 260 L HN 0.226 nan 8.230 nan 0.000 0.432 261 H N -0.481 118.573 119.070 -0.027 0.000 2.319 261 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 261 H C 2.372 177.611 175.328 -0.148 0.000 1.092 261 H CA 1.993 58.004 56.048 -0.062 0.000 1.302 261 H CB 0.032 29.776 29.762 -0.029 0.000 1.373 261 H HN 0.155 nan 8.280 nan 0.000 0.497 262 V N 0.978 120.868 119.914 -0.041 0.000 2.358 262 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 262 V C 2.681 178.600 176.094 -0.291 0.000 1.047 262 V CA 1.059 63.240 62.300 -0.197 0.000 1.035 262 V CB -0.615 31.084 31.823 -0.207 0.000 0.658 262 V HN 0.177 nan 8.190 nan 0.000 0.452 263 L N 0.859 121.923 121.223 -0.267 0.000 2.079 263 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 263 L C 2.476 179.174 176.870 -0.287 0.000 1.081 263 L CA 2.308 56.984 54.840 -0.274 0.000 0.752 263 L CB -1.139 40.700 42.059 -0.368 0.000 0.896 263 L HN 0.300 nan 8.230 nan 0.000 0.433 264 A N -1.824 120.834 122.820 -0.269 0.000 2.067 264 A HA 0.254 4.574 4.320 -0.000 0.000 0.219 264 A C 1.807 179.124 177.584 -0.444 0.000 1.158 264 A CA 1.356 53.230 52.037 -0.271 0.000 0.661 264 A CB -0.534 18.341 19.000 -0.208 0.000 0.801 264 A HN 0.674 nan 8.150 nan 0.000 0.452 265 G N -3.146 105.319 108.800 -0.558 0.000 2.559 265 G HA2 0.289 4.249 3.960 -0.000 0.000 0.202 265 G HA3 0.289 4.249 3.960 -0.000 0.000 0.202 265 G C 0.275 174.968 174.900 -0.345 0.000 0.992 265 G CA 0.006 44.544 45.100 -0.936 0.000 0.764 265 G HN 1.303 nan 8.290 nan 0.000 0.525 266 A N 0.681 123.389 122.820 -0.187 0.000 2.488 266 A HA 0.736 5.056 4.320 -0.000 0.000 0.249 266 A C 1.379 178.871 177.584 -0.152 0.000 1.083 266 A CA 1.228 53.219 52.037 -0.077 0.000 0.768 266 A CB 0.683 19.669 19.000 -0.024 0.000 1.017 266 A HN 0.654 nan 8.150 nan 0.000 0.496 267 S N 1.454 117.092 115.700 -0.103 0.000 2.371 267 S HA 0.137 4.607 4.470 -0.000 0.000 0.219 267 S C 0.832 175.159 174.600 -0.455 0.000 1.040 267 S CA 0.622 58.697 58.200 -0.207 0.000 0.958 267 S CB -0.133 63.031 63.200 -0.060 0.000 0.860 267 S HN 0.733 nan 8.310 nan 0.000 0.487 268 M N 1.515 120.682 119.600 -0.721 0.000 2.598 268 M HA 0.510 4.990 4.480 -0.000 0.000 0.317 268 M C -0.981 174.944 176.300 -0.624 0.000 1.201 268 M CA -0.502 54.230 55.300 -0.946 0.000 0.971 268 M CB 1.499 33.053 32.600 -1.743 0.000 1.657 268 M HN -0.146 nan 8.290 nan 0.000 0.470 269 V N 2.363 121.944 119.914 -0.556 0.000 2.443 269 V HA 0.356 4.476 4.120 -0.000 0.000 0.293 269 V C -0.384 175.583 176.094 -0.212 0.000 1.021 269 V CA -0.796 61.268 62.300 -0.393 0.000 0.848 269 V CB 1.779 33.344 31.823 -0.431 0.000 0.998 269 V HN 0.783 nan 8.190 nan 0.000 0.424 270 Q N 3.057 122.759 119.800 -0.164 0.000 2.222 270 Q HA 0.738 5.078 4.340 -0.000 0.000 0.252 270 Q C -1.152 174.853 176.000 0.009 0.000 0.926 270 Q CA -0.759 55.020 55.803 -0.040 0.000 0.899 270 Q CB 2.809 31.517 28.738 -0.050 0.000 1.250 270 Q HN 0.551 nan 8.270 nan 0.000 0.441 271 V N 1.402 121.372 119.914 0.093 0.000 2.444 271 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 271 V C 0.307 176.410 176.094 0.014 0.000 1.022 271 V CA -0.298 62.019 62.300 0.028 0.000 0.850 271 V CB 1.201 33.026 31.823 0.004 0.000 0.992 271 V HN 1.040 nan 8.190 nan 0.000 0.426 272 G N 2.406 111.186 108.800 -0.033 0.000 2.508 272 G HA2 0.088 4.048 3.960 -0.000 0.000 0.217 272 G HA3 0.088 4.048 3.960 -0.000 0.000 0.217 272 G C 1.206 176.104 174.900 -0.003 0.000 2.004 272 G CA 0.979 46.083 45.100 0.007 0.000 0.750 272 G HN 0.506 nan 8.290 nan 0.000 0.730 273 T N 2.191 116.732 114.554 -0.020 0.000 2.653 273 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 273 T C 2.666 177.335 174.700 -0.052 0.000 1.035 273 T CA 2.274 64.385 62.100 0.018 0.000 1.154 273 T CB -0.544 68.338 68.868 0.023 0.000 0.862 273 T HN 0.430 nan 8.240 nan 0.000 0.441 274 A N 0.991 123.621 122.820 -0.317 0.000 1.902 274 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 274 A C 2.255 179.747 177.584 -0.152 0.000 1.181 274 A CA 1.385 53.235 52.037 -0.312 0.000 0.623 274 A CB -0.756 17.908 19.000 -0.560 0.000 0.818 274 A HN 0.422 nan 8.150 nan 0.000 0.443 275 L N -0.797 120.329 121.223 -0.161 0.000 2.046 275 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 275 L C 2.341 179.180 176.870 -0.050 0.000 1.077 275 L CA 2.576 57.331 54.840 -0.141 0.000 0.747 275 L CB -0.840 41.157 42.059 -0.104 0.000 0.896 275 L HN 0.617 nan 8.230 nan 0.000 0.432 276 H N -0.464 118.552 119.070 -0.089 0.000 2.387 276 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 276 H C 1.724 177.005 175.328 -0.077 0.000 1.099 276 H CA 1.846 57.830 56.048 -0.107 0.000 1.315 276 H CB 0.448 30.125 29.762 -0.141 0.000 1.380 276 H HN 0.444 nan 8.280 nan 0.000 0.513 277 E N 0.326 120.595 120.200 0.114 0.000 2.140 277 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 277 E C 1.939 178.544 176.600 0.009 0.000 0.973 277 E CA 0.561 57.018 56.400 0.094 0.000 0.829 277 E CB 0.100 29.891 29.700 0.151 0.000 0.781 277 E HN 0.673 nan 8.360 nan 0.000 0.466 278 E N 0.081 120.263 120.200 -0.030 0.000 2.364 278 E HA 0.233 4.583 4.350 -0.000 0.000 0.196 278 E C 0.764 177.318 176.600 -0.077 0.000 0.990 278 E CA 0.339 56.706 56.400 -0.056 0.000 0.886 278 E CB 0.630 30.281 29.700 -0.081 0.000 0.866 278 E HN 0.169 nan 8.360 nan 0.000 0.493 279 G N 1.668 110.412 108.800 -0.093 0.000 2.828 279 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.463 279 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.463 279 G C -2.294 172.562 174.900 -0.073 0.000 1.394 279 G CA -0.486 44.569 45.100 -0.075 0.000 0.862 279 G HN -0.036 nan 8.290 nan 0.000 0.540 280 P HA 0.132 nan 4.420 nan 0.000 0.230 280 P C 1.954 179.316 177.300 0.103 0.000 1.158 280 P CA 1.885 65.067 63.100 0.135 0.000 0.769 280 P CB -0.065 31.747 31.700 0.187 0.000 0.807 281 A N -0.022 122.803 122.820 0.008 0.000 2.076 281 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 281 A C 2.097 179.633 177.584 -0.080 0.000 1.160 281 A CA 1.058 53.090 52.037 -0.009 0.000 0.653 281 A CB -1.684 17.303 19.000 -0.022 0.000 0.801 281 A HN 0.227 nan 8.150 nan 0.000 0.455 282 I N -1.513 118.929 120.570 -0.215 0.000 2.315 282 I HA -0.282 3.888 4.170 -0.000 0.000 0.251 282 I C 1.942 177.802 176.117 -0.429 0.000 1.125 282 I CA 1.540 62.624 61.300 -0.359 0.000 1.392 282 I CB -0.136 37.559 38.000 -0.510 0.000 1.065 282 I HN 0.368 nan 8.210 nan 0.000 0.424 283 F N 1.405 121.270 119.950 -0.141 0.000 2.171 283 F HA -0.188 4.339 4.527 -0.000 0.000 0.300 283 F C 2.385 178.082 175.800 -0.171 0.000 1.090 283 F CA 1.445 59.327 58.000 -0.197 0.000 1.293 283 F CB -0.732 38.214 39.000 -0.089 0.000 1.013 283 F HN 0.136 nan 8.300 nan 0.000 0.486 284 E N 0.173 120.404 120.200 0.051 0.000 2.058 284 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 284 E C 2.268 178.848 176.600 -0.033 0.000 0.997 284 E CA 1.404 57.816 56.400 0.019 0.000 0.801 284 E CB -0.302 29.408 29.700 0.017 0.000 0.746 284 E HN 0.447 nan 8.360 nan 0.000 0.450 285 R N 0.454 120.905 120.500 -0.082 0.000 2.090 285 R HA -0.033 4.307 4.340 -0.000 0.000 0.228 285 R C 2.530 178.754 176.300 -0.127 0.000 1.110 285 R CA 0.793 56.840 56.100 -0.089 0.000 0.973 285 R CB -0.308 29.935 30.300 -0.094 0.000 0.869 285 R HN 0.172 nan 8.270 nan 0.000 0.440 286 L N 0.570 121.634 121.223 -0.264 0.000 2.056 286 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 286 L C 2.772 179.500 176.870 -0.236 0.000 1.078 286 L CA 1.734 56.325 54.840 -0.415 0.000 0.749 286 L CB -0.895 40.543 42.059 -1.035 0.000 0.901 286 L HN 0.370 nan 8.230 nan 0.000 0.433 287 T N -2.324 112.148 114.554 -0.137 0.000 2.708 287 T HA -0.158 4.192 4.350 -0.000 0.000 0.266 287 T C 1.989 176.758 174.700 0.115 0.000 1.037 287 T CA 0.985 63.165 62.100 0.134 0.000 1.146 287 T CB -0.523 68.439 68.868 0.157 0.000 0.865 287 T HN 0.296 nan 8.240 nan 0.000 0.435 288 A N 1.947 124.797 122.820 0.051 0.000 1.883 288 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 288 A C 2.329 179.942 177.584 0.048 0.000 1.186 288 A CA 1.877 53.941 52.037 0.045 0.000 0.624 288 A CB -0.855 18.157 19.000 0.019 0.000 0.822 288 A HN 0.681 nan 8.150 nan 0.000 0.444 289 E N -0.935 119.286 120.200 0.035 0.000 2.077 289 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 289 E C 1.944 178.593 176.600 0.082 0.000 0.989 289 E CA 1.137 57.561 56.400 0.040 0.000 0.800 289 E CB -0.226 29.489 29.700 0.025 0.000 0.746 289 E HN 0.474 nan 8.360 nan 0.000 0.452 290 L N 0.931 122.249 121.223 0.158 0.000 2.046 290 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 290 L C 1.980 178.951 176.870 0.169 0.000 1.077 290 L CA 1.503 56.480 54.840 0.228 0.000 0.747 290 L CB -0.373 41.921 42.059 0.392 0.000 0.896 290 L HN 0.135 nan 8.230 nan 0.000 0.432 291 L N -0.716 120.596 121.223 0.150 0.000 2.083 291 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 291 L C 2.233 179.142 176.870 0.064 0.000 1.083 291 L CA 1.302 56.212 54.840 0.117 0.000 0.752 291 L CB -0.732 41.389 42.059 0.104 0.000 0.899 291 L HN 0.279 nan 8.230 nan 0.000 0.433 292 D N -0.491 119.932 120.400 0.038 0.000 2.117 292 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 292 D C 2.315 178.588 176.300 -0.045 0.000 0.987 292 D CA 1.133 55.132 54.000 -0.001 0.000 0.829 292 D CB -0.211 40.586 40.800 -0.005 0.000 0.961 292 D HN 0.083 nan 8.370 nan 0.000 0.460 293 V N 0.821 120.693 119.914 -0.070 0.000 2.295 293 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 293 V C 2.510 178.469 176.094 -0.224 0.000 1.049 293 V CA 1.430 63.607 62.300 -0.205 0.000 1.024 293 V CB -0.409 31.228 31.823 -0.310 0.000 0.648 293 V HN 0.204 nan 8.190 nan 0.000 0.447 294 M N -0.237 119.317 119.600 -0.076 0.000 2.117 294 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 294 M C 2.374 178.681 176.300 0.013 0.000 1.065 294 M CA 2.098 57.425 55.300 0.045 0.000 1.114 294 M CB -0.573 32.149 32.600 0.203 0.000 1.361 294 M HN 0.401 nan 8.290 nan 0.000 0.408 295 A N 0.404 123.224 122.820 -0.000 0.000 1.877 295 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 295 A C 2.124 179.670 177.584 -0.063 0.000 1.186 295 A CA 2.070 54.098 52.037 -0.014 0.000 0.620 295 A CB -0.697 18.301 19.000 -0.003 0.000 0.822 295 A HN 0.465 nan 8.150 nan 0.000 0.443 296 K N -0.172 120.173 120.400 -0.092 0.000 2.147 296 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 296 K C 1.546 178.052 176.600 -0.158 0.000 1.049 296 K CA 1.704 57.922 56.287 -0.114 0.000 0.936 296 K CB -0.114 32.311 32.500 -0.125 0.000 0.722 296 K HN 0.440 nan 8.250 nan 0.000 0.446 297 K N -1.148 119.122 120.400 -0.216 0.000 2.404 297 K HA 0.098 4.418 4.320 -0.000 0.000 0.194 297 K C 0.604 176.933 176.600 -0.452 0.000 1.023 297 K CA 0.500 56.586 56.287 -0.336 0.000 1.094 297 K CB 0.753 33.015 32.500 -0.396 0.000 0.841 297 K HN 0.407 nan 8.250 nan 0.000 0.523 298 G N 1.190 109.828 108.800 -0.270 0.000 2.143 298 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 298 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 298 G C -0.529 174.278 174.900 -0.155 0.000 0.991 298 G CA -0.122 44.859 45.100 -0.198 0.000 0.689 298 G HN 0.187 nan 8.290 nan 0.000 0.522 299 Y N 0.350 120.676 120.300 0.044 0.000 2.316 299 Y HA 0.481 5.031 4.550 -0.000 0.000 0.331 299 Y C 1.636 177.614 175.900 0.131 0.000 1.083 299 Y CA -0.349 57.826 58.100 0.125 0.000 1.206 299 Y CB 1.172 39.748 38.460 0.193 0.000 1.195 299 Y HN 0.248 nan 8.280 nan 0.000 0.497 300 Q N 1.019 121.004 119.800 0.309 0.000 2.392 300 Q HA 0.107 4.447 4.340 -0.000 0.000 0.219 300 Q C 0.161 176.277 176.000 0.193 0.000 0.895 300 Q CA 0.721 56.644 55.803 0.201 0.000 0.929 300 Q CB 0.686 29.508 28.738 0.139 0.000 1.077 300 Q HN 0.802 nan 8.270 nan 0.000 0.532 301 T N -4.054 110.631 114.554 0.217 0.000 2.864 301 T HA 0.418 4.768 4.350 -0.000 0.000 0.299 301 T C 0.567 175.311 174.700 0.073 0.000 1.166 301 T CA -0.762 61.415 62.100 0.128 0.000 1.007 301 T CB 0.948 69.854 68.868 0.065 0.000 1.219 301 T HN -0.026 nan 8.240 nan 0.000 0.506 302 L N 0.295 121.461 121.223 -0.094 0.000 2.156 302 L HA 0.068 4.408 4.340 -0.000 0.000 0.208 302 L C 2.089 178.602 176.870 -0.596 0.000 1.095 302 L CA 0.938 55.489 54.840 -0.482 0.000 0.770 302 L CB -0.502 41.335 42.059 -0.371 0.000 0.914 302 L HN 0.673 nan 8.230 nan 0.000 0.439 303 D N 0.476 120.710 120.400 -0.277 0.000 2.182 303 D HA -0.194 4.446 4.640 -0.000 0.000 0.201 303 D C 2.045 178.235 176.300 -0.183 0.000 0.986 303 D CA 1.056 54.936 54.000 -0.199 0.000 0.847 303 D CB 0.001 40.754 40.800 -0.079 0.000 0.942 303 D HN 0.401 nan 8.370 nan 0.000 0.467 304 E N -0.852 119.271 120.200 -0.129 0.000 2.153 304 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 304 E C 1.306 177.859 176.600 -0.078 0.000 0.988 304 E CA 0.803 57.203 56.400 0.001 0.000 0.811 304 E CB -0.030 29.798 29.700 0.213 0.000 0.746 304 E HN 0.518 nan 8.360 nan 0.000 0.466 305 F N -1.268 118.450 119.950 -0.386 0.000 2.798 305 F HA 0.340 4.867 4.527 -0.000 0.000 0.328 305 F C 0.510 176.106 175.800 -0.339 0.000 1.098 305 F CA -0.850 56.877 58.000 -0.455 0.000 1.172 305 F CB -0.069 38.397 39.000 -0.891 0.000 1.072 305 F HN -0.343 nan 8.300 nan 0.000 0.555 306 R N 1.905 121.994 120.500 -0.684 0.000 2.502 306 R HA 0.347 4.687 4.340 -0.000 0.000 0.292 306 R C 1.347 177.432 176.300 -0.357 0.000 0.998 306 R CA 1.416 57.195 56.100 -0.534 0.000 1.056 306 R CB -0.035 29.997 30.300 -0.446 0.000 0.939 306 R HN 0.750 nan 8.270 nan 0.000 0.411 307 G N 3.701 112.201 108.800 -0.500 0.000 2.184 307 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 307 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 307 G C 0.401 175.177 174.900 -0.205 0.000 0.975 307 G CA 0.597 45.325 45.100 -0.620 0.000 0.642 307 G HN 0.688 nan 8.290 nan 0.000 0.536 308 K N 0.158 120.478 120.400 -0.134 0.000 2.500 308 K HA 0.397 4.717 4.320 -0.000 0.000 0.206 308 K C 1.078 177.672 176.600 -0.011 0.000 1.034 308 K CA -0.022 56.251 56.287 -0.024 0.000 1.179 308 K CB 1.180 33.694 32.500 0.024 0.000 0.884 308 K HN 0.348 nan 8.250 nan 0.000 0.493 309 V N 2.488 122.365 119.914 -0.062 0.000 2.726 309 V HA -0.146 3.974 4.120 -0.000 0.000 0.304 309 V C -0.028 176.071 176.094 0.009 0.000 1.115 309 V CA 0.498 62.777 62.300 -0.035 0.000 1.264 309 V CB -0.018 31.767 31.823 -0.063 0.000 0.867 309 V HN 0.311 nan 8.190 nan 0.000 0.498 310 R N 4.987 125.505 120.500 0.031 0.000 2.254 310 R HA 0.447 4.787 4.340 -0.000 0.000 0.318 310 R C 0.308 176.631 176.300 0.038 0.000 1.031 310 R CA -0.003 56.122 56.100 0.042 0.000 0.905 310 R CB 1.087 31.419 30.300 0.054 0.000 1.050 310 R HN 0.913 nan 8.270 nan 0.000 0.456 311 T N -0.683 113.894 114.554 0.039 0.000 2.927 311 T HA 0.355 4.705 4.350 -0.000 0.000 0.281 311 T C 0.957 175.681 174.700 0.039 0.000 0.998 311 T CA -0.950 61.175 62.100 0.041 0.000 1.019 311 T CB 0.925 69.820 68.868 0.044 0.000 1.061 311 T HN 0.466 nan 8.240 nan 0.000 0.518 312 L N 0.120 121.366 121.223 0.038 0.000 2.664 312 L HA 0.314 4.654 4.340 -0.000 0.000 0.233 312 L C 0.366 177.255 176.870 0.032 0.000 1.113 312 L CA -0.364 54.496 54.840 0.034 0.000 0.896 312 L CB -0.252 41.827 42.059 0.032 0.000 1.163 312 L HN 0.743 nan 8.230 nan 0.000 0.497 313 D N 0.000 120.421 120.400 0.035 0.000 6.856 313 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 313 D CA 0.000 54.019 54.000 0.032 0.000 0.868 313 D CB 0.000 40.821 40.800 0.035 0.000 0.688 313 D HN 0.000 nan 8.370 nan 0.000 0.683