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 1s0a_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTDDLAFDQ RHILHPFTSM TSPLPVYPVV SAEGCELILS DGRRLVDGMS DATA SEQUENCE SWWAAIHGYN HPQLNAAMKS QIDAMSHVMF GGITHAPAIE LCRKLVAMTP DATA SEQUENCE QPLECVFLAD SGSVAVEVAM KMALQYWQAK GEARQRFLTF RNGYHGDTFG DATA SEQUENCE AMSVCDPDNS MHSLWKGYLP ENLFAPAPQS RMXGEWDERD MVGFARLMAA DATA SEQUENCE HRHEIAAVII EPIVQGAGGM RMYHPEWLKR IRKICDREGI LLIADEIATG DATA SEQUENCE FGRTGKLFAC EHAEIAPDIL CLGXALTGGT MTLSATLTTR EVAETISNGE DATA SEQUENCE AGCFMHGPTF MGNPLACAAA NASLAILESG DWQQQVADIE VQLREQLAPA DATA SEQUENCE RDAEMVADVR VLGAIGVVET THPVNMAALQ KFFVEQGVWI RPFGKLIYLM DATA SEQUENCE PPYIILPQQL QRLTAAVNRA VQDETFFCQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 T N -1.810 112.742 114.554 -0.003 0.000 2.766 2 T HA 0.233 4.582 4.350 -0.003 0.000 0.295 2 T C 1.388 176.095 174.700 0.011 0.000 1.024 2 T CA 0.335 62.436 62.100 0.002 0.000 1.018 2 T CB 0.876 69.744 68.868 -0.000 0.000 1.002 2 T HN 0.809 nan 8.240 nan 0.000 0.532 3 T N -1.608 112.953 114.554 0.011 0.000 2.788 3 T HA -0.179 4.169 4.350 -0.003 0.000 0.268 3 T C 1.551 176.272 174.700 0.034 0.000 1.044 3 T CA 1.646 63.755 62.100 0.016 0.000 1.139 3 T CB -0.796 68.079 68.868 0.011 0.000 0.867 3 T HN 0.777 nan 8.240 nan 0.000 0.454 4 D N 1.522 121.945 120.400 0.038 0.000 2.178 4 D HA -0.116 4.522 4.640 -0.003 0.000 0.202 4 D C 1.747 178.107 176.300 0.099 0.000 0.974 4 D CA 1.014 55.052 54.000 0.063 0.000 0.841 4 D CB -0.404 40.422 40.800 0.045 0.000 0.953 4 D HN 0.266 nan 8.370 nan 0.000 0.478 5 D N -0.210 120.230 120.400 0.066 0.000 2.117 5 D HA -0.119 4.520 4.640 -0.003 0.000 0.197 5 D C 2.199 178.584 176.300 0.142 0.000 0.987 5 D CA 0.701 54.751 54.000 0.082 0.000 0.829 5 D CB -0.239 40.580 40.800 0.032 0.000 0.961 5 D HN 0.335 nan 8.370 nan 0.000 0.460 6 L N 0.399 121.675 121.223 0.088 0.000 2.141 6 L HA -0.064 4.274 4.340 -0.003 0.000 0.209 6 L C 2.477 179.397 176.870 0.082 0.000 1.094 6 L CA 0.895 55.776 54.840 0.069 0.000 0.763 6 L CB -0.383 41.686 42.059 0.016 0.000 0.908 6 L HN -0.035 nan 8.230 nan 0.000 0.437 7 A N -0.134 122.744 122.820 0.097 0.000 1.930 7 A HA -0.228 4.090 4.320 -0.003 0.000 0.217 7 A C 2.161 179.829 177.584 0.140 0.000 1.175 7 A CA 1.166 53.255 52.037 0.087 0.000 0.627 7 A CB -0.676 18.374 19.000 0.083 0.000 0.815 7 A HN 0.393 nan 8.150 nan 0.000 0.443 8 F N 1.142 121.149 119.950 0.095 0.000 2.146 8 F HA -0.154 4.371 4.527 -0.003 0.000 0.298 8 F C 1.880 177.791 175.800 0.186 0.000 1.096 8 F CA 2.042 60.159 58.000 0.195 0.000 1.275 8 F CB -0.324 38.751 39.000 0.125 0.000 1.008 8 F HN 0.410 nan 8.300 nan 0.000 0.480 9 D N -0.346 120.224 120.400 0.284 0.000 2.104 9 D HA -0.304 4.334 4.640 -0.003 0.000 0.194 9 D C 2.237 178.569 176.300 0.052 0.000 0.994 9 D CA 1.758 55.871 54.000 0.188 0.000 0.830 9 D CB -0.372 40.557 40.800 0.216 0.000 0.959 9 D HN 0.514 nan 8.370 nan 0.000 0.452 10 Q N -0.527 119.279 119.800 0.010 0.000 2.096 10 Q HA -0.160 4.179 4.340 -0.003 0.000 0.204 10 Q C 2.016 177.943 176.000 -0.122 0.000 0.982 10 Q CA 1.210 56.987 55.803 -0.043 0.000 0.850 10 Q CB 0.126 28.835 28.738 -0.047 0.000 0.901 10 Q HN 0.230 nan 8.270 nan 0.000 0.422 11 R N -1.466 118.888 120.500 -0.243 0.000 2.254 11 R HA 0.048 4.386 4.340 -0.003 0.000 0.195 11 R C 1.024 176.889 176.300 -0.724 0.000 0.957 11 R CA 0.527 56.349 56.100 -0.462 0.000 1.024 11 R CB 0.441 30.413 30.300 -0.547 0.000 0.952 11 R HN 0.450 nan 8.270 nan 0.000 0.484 12 H N -1.069 117.765 119.070 -0.393 0.000 3.241 12 H HA 0.311 4.865 4.556 -0.003 0.000 0.260 12 H C 0.276 175.453 175.328 -0.250 0.000 1.084 12 H CA 0.036 55.814 56.048 -0.451 0.000 1.203 12 H CB 1.399 30.537 29.762 -1.040 0.000 1.524 12 H HN -0.050 nan 8.280 nan 0.000 0.521 13 I N 2.493 123.029 120.570 -0.056 0.000 2.355 13 I HA 0.144 4.312 4.170 -0.003 0.000 0.288 13 I C -0.575 175.573 176.117 0.053 0.000 0.999 13 I CA -0.831 60.480 61.300 0.017 0.000 1.163 13 I CB 1.914 39.959 38.000 0.075 0.000 1.316 13 I HN -0.215 nan 8.210 nan 0.000 0.454 14 L N 6.843 128.065 121.223 -0.002 0.000 2.417 14 L HA 0.298 4.636 4.340 -0.003 0.000 0.268 14 L C 0.360 177.203 176.870 -0.044 0.000 1.158 14 L CA 0.418 55.277 54.840 0.031 0.000 0.819 14 L CB 0.069 42.127 42.059 0.000 0.000 1.112 14 L HN 0.482 nan 8.230 nan 0.000 0.458 15 H N 1.129 120.237 119.070 0.063 0.000 2.797 15 H HA 0.417 4.971 4.556 -0.003 0.000 0.362 15 H C -2.126 173.277 175.328 0.125 0.000 1.183 15 H CA -1.857 54.258 56.048 0.112 0.000 1.197 15 H CB 1.472 31.317 29.762 0.139 0.000 1.835 15 H HN 0.362 nan 8.280 nan 0.000 0.567 16 P HA -0.015 nan 4.420 nan 0.000 0.263 16 P C -0.532 176.986 177.300 0.363 0.000 1.195 16 P CA 0.204 63.474 63.100 0.284 0.000 0.762 16 P CB -0.285 31.686 31.700 0.452 0.000 0.799 17 F N -0.077 119.959 119.950 0.142 0.000 2.907 17 F HA -0.237 4.289 4.527 -0.003 0.000 0.244 17 F C 0.765 176.679 175.800 0.190 0.000 1.007 17 F CA 1.218 59.308 58.000 0.150 0.000 0.872 17 F CB -1.990 37.083 39.000 0.121 0.000 0.767 17 F HN 0.291 nan 8.300 nan 0.000 0.837 18 T N -0.835 113.874 114.554 0.258 0.000 2.894 18 T HA 0.531 4.879 4.350 -0.003 0.000 0.309 18 T C -0.486 174.297 174.700 0.138 0.000 1.208 18 T CA -0.129 62.100 62.100 0.215 0.000 1.016 18 T CB 1.822 70.825 68.868 0.225 0.000 1.192 18 T HN 0.254 nan 8.240 nan 0.000 0.491 19 S N 2.991 118.755 115.700 0.107 0.000 2.562 19 S HA 0.257 4.725 4.470 -0.003 0.000 0.281 19 S C 1.252 175.881 174.600 0.047 0.000 1.333 19 S CA -0.541 57.700 58.200 0.068 0.000 1.052 19 S CB 0.306 63.536 63.200 0.051 0.000 0.884 19 S HN 0.659 nan 8.310 nan 0.000 0.506 20 M N 3.515 123.132 119.600 0.028 0.000 2.509 20 M HA 0.051 4.529 4.480 -0.003 0.000 0.250 20 M C 1.876 178.167 176.300 -0.015 0.000 1.132 20 M CA 0.781 56.083 55.300 0.003 0.000 1.080 20 M CB -1.182 31.414 32.600 -0.007 0.000 1.408 20 M HN 0.911 nan 8.290 nan 0.000 0.484 21 T N -3.794 110.758 114.554 -0.004 0.000 3.039 21 T HA 0.142 4.491 4.350 -0.003 0.000 0.250 21 T C 1.011 175.706 174.700 -0.008 0.000 1.052 21 T CA 0.226 62.320 62.100 -0.010 0.000 1.125 21 T CB 0.052 68.918 68.868 -0.004 0.000 0.908 21 T HN 0.111 nan 8.240 nan 0.000 0.473 22 S N 3.238 118.939 115.700 0.002 0.000 2.139 22 S HA 0.385 4.853 4.470 -0.003 0.000 0.183 22 S C -2.707 171.898 174.600 0.008 0.000 1.473 22 S CA -1.066 57.135 58.200 0.003 0.000 1.263 22 S CB 0.762 63.967 63.200 0.009 0.000 1.170 22 S HN 0.435 nan 8.310 nan 0.000 0.430 23 P HA 0.225 nan 4.420 nan 0.000 0.271 23 P C -0.539 176.756 177.300 -0.009 0.000 1.216 23 P CA -0.281 62.818 63.100 -0.001 0.000 0.776 23 P CB 0.836 32.525 31.700 -0.019 0.000 0.881 24 L N 3.776 124.998 121.223 -0.001 0.000 2.358 24 L HA 0.460 4.798 4.340 -0.003 0.000 0.268 24 L C -1.851 174.992 176.870 -0.045 0.000 1.032 24 L CA -2.392 52.445 54.840 -0.005 0.000 0.805 24 L CB 0.335 42.412 42.059 0.030 0.000 1.253 24 L HN 0.226 nan 8.230 nan 0.000 0.452 25 P HA 0.065 nan 4.420 nan 0.000 0.265 25 P C -0.989 176.180 177.300 -0.219 0.000 1.187 25 P CA -0.148 62.844 63.100 -0.180 0.000 0.766 25 P CB 0.551 32.117 31.700 -0.223 0.000 0.820 26 V N 0.675 120.402 119.914 -0.311 0.000 2.815 26 V HA 0.561 4.679 4.120 -0.003 0.000 0.314 26 V C -1.242 174.604 176.094 -0.414 0.000 1.064 26 V CA -0.984 61.170 62.300 -0.243 0.000 0.952 26 V CB 1.634 33.313 31.823 -0.240 0.000 1.020 26 V HN 0.290 nan 8.190 nan 0.000 0.439 27 Y N 3.084 123.369 120.300 -0.026 0.000 2.331 27 Y HA 0.661 5.209 4.550 -0.003 0.000 0.338 27 Y C -2.072 173.753 175.900 -0.125 0.000 0.992 27 Y CA -2.268 55.795 58.100 -0.062 0.000 1.121 27 Y CB 1.671 40.102 38.460 -0.050 0.000 1.184 27 Y HN 0.552 nan 8.280 nan 0.000 0.469 28 P HA 0.186 nan 4.420 nan 0.000 0.281 28 P C -0.854 176.408 177.300 -0.063 0.000 1.286 28 P CA -0.131 62.951 63.100 -0.031 0.000 0.772 28 P CB 1.155 32.842 31.700 -0.021 0.000 0.862 29 V N 4.512 124.361 119.914 -0.108 0.000 2.427 29 V HA 0.118 4.236 4.120 -0.003 0.000 0.286 29 V C 1.601 177.628 176.094 -0.111 0.000 1.034 29 V CA -0.297 61.911 62.300 -0.153 0.000 0.893 29 V CB 1.701 33.375 31.823 -0.249 0.000 0.982 29 V HN 0.478 nan 8.190 nan 0.000 0.452 30 V N 1.584 121.436 119.914 -0.103 0.000 3.263 30 V HA 0.379 4.497 4.120 -0.003 0.000 0.248 30 V C 0.627 176.672 176.094 -0.082 0.000 1.145 30 V CA 1.009 63.264 62.300 -0.076 0.000 1.107 30 V CB 0.281 32.069 31.823 -0.058 0.000 0.797 30 V HN 0.893 nan 8.190 nan 0.000 0.467 31 S N -0.968 114.668 115.700 -0.108 0.000 2.661 31 S HA 0.889 5.357 4.470 -0.003 0.000 0.268 31 S C -0.825 173.681 174.600 -0.157 0.000 1.162 31 S CA -0.172 57.966 58.200 -0.103 0.000 0.817 31 S CB 1.437 64.596 63.200 -0.069 0.000 1.141 31 S HN 1.834 nan 8.310 nan 0.000 0.477 32 A N 0.472 123.210 122.820 -0.138 0.000 2.574 32 A HA 0.872 5.190 4.320 -0.003 0.000 0.297 32 A C -1.345 176.214 177.584 -0.042 0.000 1.062 32 A CA -0.530 51.385 52.037 -0.203 0.000 0.686 32 A CB 1.501 20.219 19.000 -0.470 0.000 1.285 32 A HN 1.288 nan 8.150 nan 0.000 0.403 33 E N 1.037 121.233 120.200 -0.007 0.000 2.363 33 E HA 0.572 4.920 4.350 -0.003 0.000 0.281 33 E C 0.435 177.093 176.600 0.097 0.000 0.953 33 E CA -0.577 55.862 56.400 0.065 0.000 0.778 33 E CB 1.098 30.808 29.700 0.016 0.000 1.220 33 E HN 2.273 nan 8.360 nan 0.000 0.431 34 G N 1.522 110.395 108.800 0.121 0.000 2.629 34 G HA2 -0.419 3.539 3.960 -0.003 0.000 0.313 34 G HA3 -0.419 3.539 3.960 -0.003 0.000 0.313 34 G C 0.640 175.656 174.900 0.192 0.000 1.217 34 G CA 0.455 45.624 45.100 0.115 0.000 0.994 34 G HN 0.954 nan 8.290 nan 0.000 0.549 35 C N 2.317 121.702 119.300 0.142 0.000 2.760 35 C HA 0.636 5.094 4.460 -0.003 0.000 0.293 35 C C 0.438 175.493 174.990 0.109 0.000 1.383 35 C CA 0.044 59.162 59.018 0.167 0.000 1.771 35 C CB -1.784 26.016 27.740 0.099 0.000 2.353 35 C HN 0.445 nan 8.230 nan 0.000 0.578 36 E N 0.520 120.748 120.200 0.048 0.000 2.256 36 E HA 0.531 4.879 4.350 -0.003 0.000 0.267 36 E C -1.144 175.332 176.600 -0.208 0.000 0.892 36 E CA -0.447 55.915 56.400 -0.062 0.000 0.775 36 E CB 1.868 31.541 29.700 -0.045 0.000 1.207 36 E HN 0.304 nan 8.360 nan 0.000 0.420 37 L N 3.058 124.125 121.223 -0.260 0.000 2.322 37 L HA 0.548 4.886 4.340 -0.003 0.000 0.279 37 L C -0.354 176.380 176.870 -0.228 0.000 1.036 37 L CA -0.799 53.829 54.840 -0.353 0.000 0.807 37 L CB 0.989 42.776 42.059 -0.452 0.000 1.226 37 L HN 0.405 nan 8.230 nan 0.000 0.433 38 I N 3.795 124.242 120.570 -0.205 0.000 2.355 38 I HA 0.322 4.490 4.170 -0.003 0.000 0.288 38 I C -0.016 176.023 176.117 -0.131 0.000 0.999 38 I CA -0.468 60.749 61.300 -0.137 0.000 1.163 38 I CB 1.529 39.467 38.000 -0.104 0.000 1.316 38 I HN 0.393 nan 8.210 nan 0.000 0.454 39 L N 4.280 125.441 121.223 -0.103 0.000 2.466 39 L HA 0.175 4.513 4.340 -0.003 0.000 0.257 39 L C 1.766 178.606 176.870 -0.049 0.000 1.189 39 L CA -0.165 54.631 54.840 -0.074 0.000 0.813 39 L CB 1.098 43.137 42.059 -0.033 0.000 1.118 39 L HN 0.759 nan 8.230 nan 0.000 0.471 40 S N -0.319 115.361 115.700 -0.034 0.000 2.419 40 S HA -0.200 4.268 4.470 -0.003 0.000 0.235 40 S C 1.125 175.714 174.600 -0.017 0.000 1.019 40 S CA 1.244 59.429 58.200 -0.026 0.000 0.982 40 S CB -0.447 62.742 63.200 -0.018 0.000 0.789 40 S HN 0.868 nan 8.310 nan 0.000 0.490 41 D N 0.226 120.621 120.400 -0.008 0.000 2.340 41 D HA 0.256 4.894 4.640 -0.003 0.000 0.220 41 D C 1.438 177.731 176.300 -0.011 0.000 1.039 41 D CA 0.667 54.665 54.000 -0.004 0.000 0.866 41 D CB -0.536 40.269 40.800 0.009 0.000 0.913 41 D HN 0.631 nan 8.370 nan 0.000 0.523 42 G N 0.246 109.033 108.800 -0.021 0.000 2.213 42 G HA2 -0.301 3.657 3.960 -0.003 0.000 0.236 42 G HA3 -0.301 3.657 3.960 -0.003 0.000 0.236 42 G C 0.326 175.207 174.900 -0.031 0.000 0.991 42 G CA -0.159 44.925 45.100 -0.026 0.000 0.629 42 G HN 0.441 nan 8.290 nan 0.000 0.517 43 R N 0.830 121.312 120.500 -0.029 0.000 2.537 43 R HA 0.438 4.776 4.340 -0.003 0.000 0.280 43 R C 0.424 176.693 176.300 -0.052 0.000 1.058 43 R CA 0.076 56.156 56.100 -0.034 0.000 1.057 43 R CB 0.379 30.664 30.300 -0.026 0.000 0.973 43 R HN 0.317 nan 8.270 nan 0.000 0.438 44 R N 3.298 123.767 120.500 -0.052 0.000 2.346 44 R HA 0.394 4.732 4.340 -0.003 0.000 0.311 44 R C -0.561 175.702 176.300 -0.062 0.000 0.983 44 R CA -0.560 55.502 56.100 -0.063 0.000 0.880 44 R CB 1.071 31.340 30.300 -0.051 0.000 1.100 44 R HN 0.335 nan 8.270 nan 0.000 0.453 45 L N 2.869 124.046 121.223 -0.076 0.000 2.341 45 L HA 0.430 4.768 4.340 -0.003 0.000 0.278 45 L C -0.216 176.627 176.870 -0.045 0.000 1.005 45 L CA -1.321 53.487 54.840 -0.053 0.000 0.818 45 L CB 2.064 44.104 42.059 -0.031 0.000 1.259 45 L HN 0.297 nan 8.230 nan 0.000 0.418 46 V N 1.580 121.476 119.914 -0.031 0.000 2.479 46 V HA -0.036 4.082 4.120 -0.003 0.000 0.281 46 V C 0.143 176.237 176.094 -0.000 0.000 1.031 46 V CA 0.069 62.358 62.300 -0.018 0.000 1.038 46 V CB 0.967 32.774 31.823 -0.027 0.000 0.981 46 V HN 0.668 nan 8.190 nan 0.000 0.478 47 D N 4.379 124.797 120.400 0.030 0.000 2.325 47 D HA 0.306 4.944 4.640 -0.003 0.000 0.251 47 D C 1.014 177.330 176.300 0.027 0.000 1.196 47 D CA 0.356 54.401 54.000 0.074 0.000 0.866 47 D CB 1.524 42.414 40.800 0.150 0.000 1.101 47 D HN 0.577 nan 8.370 nan 0.000 0.476 48 G N 3.170 111.940 108.800 -0.049 0.000 3.088 48 G HA2 -0.031 3.927 3.960 -0.003 0.000 0.217 48 G HA3 -0.031 3.927 3.960 -0.003 0.000 0.217 48 G C 0.973 175.780 174.900 -0.156 0.000 1.159 48 G CA -0.008 45.012 45.100 -0.134 0.000 0.760 48 G HN 0.435 nan 8.290 nan 0.000 0.550 49 M N -0.164 119.377 119.600 -0.098 0.000 2.421 49 M HA 0.259 4.737 4.480 -0.003 0.000 0.258 49 M C 1.360 177.626 176.300 -0.057 0.000 1.122 49 M CA 0.023 55.240 55.300 -0.138 0.000 1.078 49 M CB -0.212 32.285 32.600 -0.171 0.000 1.380 49 M HN 0.089 nan 8.290 nan 0.000 0.499 50 S N 1.266 116.975 115.700 0.015 0.000 3.587 50 S HA -0.150 4.318 4.470 -0.003 0.000 0.337 50 S C 0.522 175.154 174.600 0.054 0.000 1.119 50 S CA 0.685 58.887 58.200 0.004 0.000 0.976 50 S CB -1.785 61.385 63.200 -0.049 0.000 0.922 50 S HN 0.562 nan 8.310 nan 0.000 0.503 51 S N -0.634 115.110 115.700 0.074 0.000 3.631 51 S HA -0.203 4.266 4.470 -0.003 0.000 0.366 51 S C 0.074 174.755 174.600 0.136 0.000 0.993 51 S CA 1.040 59.244 58.200 0.007 0.000 1.167 51 S CB -1.475 61.794 63.200 0.115 0.000 0.909 51 S HN 0.969 nan 8.310 nan 0.000 0.478 52 W N -1.854 119.520 121.300 0.123 0.000 4.611 52 W HA -0.223 4.434 4.660 -0.005 0.000 0.433 52 W C 0.508 177.226 176.519 0.331 0.000 1.733 52 W CA 0.519 57.955 57.345 0.151 0.000 0.794 52 W CB -2.659 26.962 29.460 0.269 0.000 2.924 52 W HN 0.829 nan 8.180 nan 0.000 1.035 53 W N -2.935 118.513 121.300 0.248 0.000 0.780 53 W HA -0.407 4.249 4.660 -0.005 0.000 0.219 53 W C 1.924 178.455 176.519 0.020 0.000 0.926 53 W CA 2.993 60.419 57.345 0.137 0.000 0.346 53 W CB -2.268 27.284 29.460 0.152 0.000 1.922 53 W HN 0.388 nan 8.180 nan 0.000 1.291 54 A N 0.460 123.441 122.820 0.268 0.000 1.902 54 A HA 0.330 4.648 4.320 -0.003 0.000 0.217 54 A C 1.681 179.196 177.584 -0.116 0.000 1.181 54 A CA 1.964 54.050 52.037 0.081 0.000 0.623 54 A CB -0.974 18.093 19.000 0.111 0.000 0.818 54 A HN 0.880 nan 8.150 nan 0.000 0.443 55 A N 0.632 123.352 122.820 -0.167 0.000 3.077 55 A HA 0.436 4.754 4.320 -0.003 0.000 0.255 55 A C 1.227 178.541 177.584 -0.450 0.000 1.728 55 A CA 0.131 51.950 52.037 -0.364 0.000 1.383 55 A CB -1.310 17.339 19.000 -0.585 0.000 1.097 55 A HN 0.773 nan 8.150 nan 0.000 0.634 56 I N -2.898 117.319 120.570 -0.589 0.000 2.567 56 I HA -0.153 4.015 4.170 -0.003 0.000 0.257 56 I C 1.053 176.669 176.117 -0.835 0.000 1.184 56 I CA 1.215 61.941 61.300 -0.955 0.000 1.451 56 I CB -0.421 36.762 38.000 -1.363 0.000 1.089 56 I HN 0.470 nan 8.210 nan 0.000 0.441 57 H N 1.569 120.428 119.070 -0.351 0.000 2.542 57 H HA 0.451 5.004 4.556 -0.005 0.000 0.283 57 H C 1.380 176.630 175.328 -0.129 0.000 1.059 57 H CA 0.361 56.286 56.048 -0.204 0.000 1.162 57 H CB -0.071 29.505 29.762 -0.310 0.000 1.539 57 H HN 0.532 nan 8.280 nan 0.000 0.543 58 G N 0.837 109.511 108.800 -0.209 0.000 2.593 58 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.237 58 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.237 58 G C -1.044 173.564 174.900 -0.486 0.000 1.312 58 G CA -0.398 44.536 45.100 -0.277 0.000 0.896 58 G HN 0.329 nan 8.290 nan 0.000 0.574 59 Y N -0.084 120.243 120.300 0.046 0.000 2.549 59 Y HA 0.659 5.208 4.550 -0.001 0.000 0.339 59 Y C 1.158 177.085 175.900 0.045 0.000 1.053 59 Y CA -0.314 57.804 58.100 0.029 0.000 1.105 59 Y CB 1.520 39.973 38.460 -0.013 0.000 1.258 59 Y HN 0.723 nan 8.280 nan 0.000 0.478 60 N N 1.614 120.426 118.700 0.187 0.000 2.714 60 N HA -0.269 4.469 4.740 -0.003 0.000 0.252 60 N C -0.727 174.840 175.510 0.094 0.000 1.014 60 N CA 0.507 53.623 53.050 0.110 0.000 0.735 60 N CB -0.929 37.603 38.487 0.075 0.000 0.924 60 N HN 0.715 nan 8.380 nan 0.000 0.540 61 H N 1.058 120.136 119.070 0.014 0.000 2.767 61 H HA 0.096 4.651 4.556 -0.002 0.000 0.316 61 H C -1.287 174.031 175.328 -0.016 0.000 1.059 61 H CA -1.003 55.041 56.048 -0.006 0.000 1.461 61 H CB 1.275 31.021 29.762 -0.027 0.000 1.475 61 H HN 0.154 nan 8.280 nan 0.000 0.531 62 P HA -0.166 nan 4.420 nan 0.000 0.216 62 P C 1.057 178.389 177.300 0.054 0.000 1.150 62 P CA 1.210 64.281 63.100 -0.050 0.000 0.837 62 P CB 0.534 32.160 31.700 -0.123 0.000 0.786 63 Q N -0.558 119.356 119.800 0.190 0.000 2.083 63 Q HA -0.011 4.327 4.340 -0.003 0.000 0.198 63 Q C 2.451 178.509 176.000 0.097 0.000 0.969 63 Q CA 1.113 57.013 55.803 0.160 0.000 0.838 63 Q CB -0.836 28.019 28.738 0.194 0.000 0.900 63 Q HN 0.211 nan 8.270 nan 0.000 0.436 64 L N 0.383 121.681 121.223 0.125 0.000 2.017 64 L HA -0.214 4.124 4.340 -0.003 0.000 0.208 64 L C 1.841 178.727 176.870 0.026 0.000 1.073 64 L CA 0.930 55.775 54.840 0.008 0.000 0.745 64 L CB -0.564 41.478 42.059 -0.028 0.000 0.894 64 L HN 0.287 nan 8.230 nan 0.000 0.432 65 N N 0.493 119.225 118.700 0.054 0.000 2.043 65 N HA -0.171 4.567 4.740 -0.003 0.000 0.193 65 N C 1.881 177.402 175.510 0.018 0.000 1.037 65 N CA 1.727 54.796 53.050 0.032 0.000 0.851 65 N CB -0.448 38.057 38.487 0.032 0.000 1.027 65 N HN 0.313 nan 8.380 nan 0.000 0.422 66 A N 0.691 123.524 122.820 0.021 0.000 1.902 66 A HA 0.012 4.330 4.320 -0.003 0.000 0.217 66 A C 2.322 179.911 177.584 0.007 0.000 1.181 66 A CA 2.046 54.090 52.037 0.012 0.000 0.623 66 A CB -0.963 18.044 19.000 0.012 0.000 0.818 66 A HN 0.332 nan 8.150 nan 0.000 0.443 67 A N -0.606 122.217 122.820 0.006 0.000 1.902 67 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 67 A C 2.273 179.855 177.584 -0.003 0.000 1.181 67 A CA 1.824 53.861 52.037 -0.001 0.000 0.623 67 A CB -0.526 18.468 19.000 -0.009 0.000 0.818 67 A HN 0.544 nan 8.150 nan 0.000 0.443 68 M N -0.770 118.828 119.600 -0.004 0.000 2.099 68 M HA -0.151 4.327 4.480 -0.003 0.000 0.262 68 M C 2.184 178.482 176.300 -0.003 0.000 1.067 68 M CA 1.740 57.036 55.300 -0.005 0.000 1.124 68 M CB -0.381 32.216 32.600 -0.005 0.000 1.353 68 M HN 0.306 nan 8.290 nan 0.000 0.410 69 K N -0.194 120.206 120.400 -0.000 0.000 2.063 69 K HA -0.096 4.222 4.320 -0.003 0.000 0.208 69 K C 2.126 178.725 176.600 -0.001 0.000 1.048 69 K CA 1.585 57.871 56.287 -0.000 0.000 0.928 69 K CB -0.219 32.281 32.500 0.001 0.000 0.713 69 K HN 0.199 nan 8.250 nan 0.000 0.442 70 S N 1.050 116.749 115.700 -0.000 0.000 2.382 70 S HA -0.185 4.283 4.470 -0.003 0.000 0.228 70 S C 1.954 176.552 174.600 -0.002 0.000 1.027 70 S CA 1.295 59.495 58.200 0.000 0.000 0.991 70 S CB -0.140 63.061 63.200 0.002 0.000 0.823 70 S HN 0.255 nan 8.310 nan 0.000 0.469 71 Q N 1.218 121.015 119.800 -0.005 0.000 2.172 71 Q HA 0.125 4.464 4.340 -0.003 0.000 0.200 71 Q C 1.806 177.799 176.000 -0.011 0.000 0.964 71 Q CA 1.194 56.990 55.803 -0.011 0.000 0.855 71 Q CB -0.464 28.265 28.738 -0.015 0.000 0.918 71 Q HN 0.565 nan 8.270 nan 0.000 0.444 72 I N 0.658 121.224 120.570 -0.006 0.000 2.208 72 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 72 I C 1.389 177.505 176.117 -0.001 0.000 1.097 72 I CA 1.396 62.695 61.300 -0.002 0.000 1.363 72 I CB -0.273 37.727 38.000 -0.001 0.000 1.051 72 I HN 0.193 nan 8.210 nan 0.000 0.413 73 D N 0.775 121.173 120.400 -0.002 0.000 2.178 73 D HA -0.129 4.509 4.640 -0.003 0.000 0.201 73 D C 2.119 178.417 176.300 -0.002 0.000 0.980 73 D CA 1.474 55.474 54.000 -0.001 0.000 0.842 73 D CB -0.033 40.767 40.800 -0.000 0.000 0.948 73 D HN 0.397 nan 8.370 nan 0.000 0.472 74 A N 0.234 123.050 122.820 -0.006 0.000 1.844 74 A HA 0.240 4.558 4.320 -0.003 0.000 0.212 74 A C 0.998 178.573 177.584 -0.015 0.000 1.221 74 A CA 1.111 53.143 52.037 -0.009 0.000 0.607 74 A CB 0.009 19.003 19.000 -0.011 0.000 0.878 74 A HN 0.319 nan 8.150 nan 0.000 0.451 75 M N -2.582 117.004 119.600 -0.024 0.000 2.361 75 M HA 0.269 4.747 4.480 -0.003 0.000 0.274 75 M C 0.111 176.396 176.300 -0.026 0.000 1.035 75 M CA 0.135 55.420 55.300 -0.026 0.000 0.907 75 M CB 1.139 33.710 32.600 -0.048 0.000 1.971 75 M HN 0.195 nan 8.290 nan 0.000 0.494 76 S N 0.219 115.928 115.700 0.013 0.000 2.387 76 S HA 0.026 4.495 4.470 -0.003 0.000 0.226 76 S C 0.392 175.053 174.600 0.102 0.000 1.026 76 S CA 1.473 59.696 58.200 0.038 0.000 0.972 76 S CB -0.254 62.974 63.200 0.047 0.000 0.814 76 S HN 0.943 nan 8.310 nan 0.000 0.477 77 H N -1.137 117.933 119.070 0.000 0.000 2.974 77 H HA 0.731 5.285 4.556 -0.003 0.000 0.366 77 H C -1.646 173.690 175.328 0.014 0.000 1.155 77 H CA -0.406 55.660 56.048 0.029 0.000 1.186 77 H CB 2.084 31.946 29.762 0.166 0.000 1.799 77 H HN 0.147 nan 8.280 nan 0.000 0.541 78 V N 5.956 125.377 119.914 -0.821 0.000 3.012 78 V HA 0.371 4.490 4.120 -0.003 0.000 0.307 78 V C -0.314 175.387 176.094 -0.655 0.000 1.166 78 V CA -0.941 61.032 62.300 -0.545 0.000 0.974 78 V CB 1.865 33.571 31.823 -0.196 0.000 1.040 78 V HN 1.015 nan 8.190 nan 0.000 0.428 79 M N 3.729 123.154 119.600 -0.292 0.000 2.250 79 M HA 0.311 4.790 4.480 -0.003 0.000 0.325 79 M C -0.261 176.119 176.300 0.134 0.000 1.084 79 M CA 0.700 55.970 55.300 -0.051 0.000 1.161 79 M CB 0.137 32.733 32.600 -0.007 0.000 1.481 79 M HN 0.597 nan 8.290 nan 0.000 0.449 80 F N 0.987 120.932 119.950 -0.009 0.000 2.695 80 F HA 0.424 4.949 4.527 -0.004 0.000 0.303 80 F C 1.042 176.828 175.800 -0.022 0.000 1.091 80 F CA -0.765 57.232 58.000 -0.004 0.000 1.300 80 F CB 0.147 39.148 39.000 0.003 0.000 1.071 80 F HN 0.777 nan 8.300 nan 0.000 0.578 81 G N -0.372 108.464 108.800 0.060 0.000 2.394 81 G HA2 0.415 4.373 3.960 -0.003 0.000 0.298 81 G HA3 0.415 4.373 3.960 -0.003 0.000 0.298 81 G C 1.033 175.899 174.900 -0.056 0.000 1.087 81 G CA 0.135 45.228 45.100 -0.013 0.000 1.035 81 G HN 0.647 nan 8.290 nan 0.000 0.420 82 G N 1.594 110.330 108.800 -0.107 0.000 2.162 82 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.260 82 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.260 82 G C 0.235 175.068 174.900 -0.112 0.000 0.976 82 G CA 0.567 45.608 45.100 -0.098 0.000 0.655 82 G HN 0.784 nan 8.290 nan 0.000 0.533 83 I N -0.328 120.148 120.570 -0.156 0.000 2.730 83 I HA 0.670 4.838 4.170 -0.003 0.000 0.298 83 I C 0.059 176.024 176.117 -0.254 0.000 1.089 83 I CA -0.672 60.558 61.300 -0.118 0.000 1.041 83 I CB 2.580 40.575 38.000 -0.008 0.000 1.235 83 I HN 0.116 nan 8.210 nan 0.000 0.423 84 T N 3.470 117.923 114.554 -0.169 0.000 2.864 84 T HA 0.656 5.004 4.350 -0.003 0.000 0.289 84 T C -1.572 173.134 174.700 0.009 0.000 1.082 84 T CA -0.411 61.557 62.100 -0.221 0.000 1.009 84 T CB 1.332 70.029 68.868 -0.285 0.000 1.234 84 T HN 0.814 nan 8.240 nan 0.000 0.526 85 H N -0.894 118.254 119.070 0.130 0.000 3.014 85 H HA 0.628 5.182 4.556 -0.003 0.000 0.337 85 H C 0.668 176.049 175.328 0.088 0.000 1.320 85 H CA -0.443 55.661 56.048 0.094 0.000 1.128 85 H CB 1.062 30.881 29.762 0.095 0.000 1.862 85 H HN 0.680 nan 8.280 nan 0.000 0.536 86 A N 0.886 123.847 122.820 0.236 0.000 1.877 86 A HA -0.026 4.293 4.320 -0.003 0.000 0.216 86 A C -0.581 177.106 177.584 0.172 0.000 1.186 86 A CA 1.814 53.939 52.037 0.147 0.000 0.620 86 A CB -1.777 17.282 19.000 0.099 0.000 0.822 86 A HN 0.581 nan 8.150 nan 0.000 0.443 87 P HA -0.157 nan 4.420 nan 0.000 0.216 87 P C 1.725 179.131 177.300 0.177 0.000 1.153 87 P CA 2.082 65.297 63.100 0.191 0.000 0.858 87 P CB -0.143 31.655 31.700 0.164 0.000 0.789 88 A N -0.880 122.076 122.820 0.225 0.000 1.898 88 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 88 A C 2.237 179.851 177.584 0.051 0.000 1.181 88 A CA 1.384 53.449 52.037 0.047 0.000 0.620 88 A CB -1.575 17.332 19.000 -0.156 0.000 0.819 88 A HN 0.105 nan 8.150 nan 0.000 0.442 89 I N -0.637 119.962 120.570 0.049 0.000 2.179 89 I HA -0.254 3.914 4.170 -0.003 0.000 0.242 89 I C 2.583 178.728 176.117 0.046 0.000 1.088 89 I CA 1.781 63.106 61.300 0.041 0.000 1.357 89 I CB -0.311 37.706 38.000 0.029 0.000 1.051 89 I HN 0.529 nan 8.210 nan 0.000 0.409 90 E N 1.046 121.278 120.200 0.054 0.000 2.051 90 E HA -0.278 4.070 4.350 -0.003 0.000 0.192 90 E C 2.240 178.868 176.600 0.048 0.000 0.991 90 E CA 1.337 57.766 56.400 0.048 0.000 0.799 90 E CB -0.026 29.703 29.700 0.049 0.000 0.748 90 E HN 0.296 nan 8.360 nan 0.000 0.449 91 L N 0.807 122.060 121.223 0.049 0.000 2.017 91 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 91 L C 2.332 179.235 176.870 0.054 0.000 1.073 91 L CA 1.752 56.620 54.840 0.047 0.000 0.745 91 L CB -0.781 41.300 42.059 0.037 0.000 0.894 91 L HN 0.303 nan 8.230 nan 0.000 0.432 92 C N -0.401 118.928 119.300 0.049 0.000 2.425 92 C HA -0.095 4.363 4.460 -0.003 0.000 0.277 92 C C 2.776 177.794 174.990 0.046 0.000 1.280 92 C CA 0.654 59.701 59.018 0.048 0.000 1.744 92 C CB -1.096 26.672 27.740 0.046 0.000 1.989 92 C HN 0.505 nan 8.230 nan 0.000 0.491 93 R N 0.995 121.521 120.500 0.044 0.000 2.081 93 R HA -0.137 4.201 4.340 -0.003 0.000 0.235 93 R C 2.248 178.580 176.300 0.054 0.000 1.131 93 R CA 1.414 57.539 56.100 0.042 0.000 0.960 93 R CB -0.216 30.107 30.300 0.038 0.000 0.856 93 R HN 0.592 nan 8.270 nan 0.000 0.436 94 K N 0.509 120.948 120.400 0.065 0.000 2.025 94 K HA -0.089 4.229 4.320 -0.003 0.000 0.207 94 K C 2.148 178.816 176.600 0.113 0.000 1.049 94 K CA 1.163 57.502 56.287 0.088 0.000 0.933 94 K CB -0.150 32.404 32.500 0.090 0.000 0.714 94 K HN 0.106 nan 8.250 nan 0.000 0.438 95 L N 0.619 121.909 121.223 0.112 0.000 2.046 95 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 95 L C 2.353 179.257 176.870 0.056 0.000 1.077 95 L CA 0.894 55.806 54.840 0.119 0.000 0.747 95 L CB -0.507 41.615 42.059 0.105 0.000 0.896 95 L HN 0.011 nan 8.230 nan 0.000 0.432 96 V N 0.048 119.985 119.914 0.038 0.000 2.358 96 V HA -0.272 3.846 4.120 -0.003 0.000 0.246 96 V C 2.732 178.838 176.094 0.020 0.000 1.047 96 V CA 1.845 64.152 62.300 0.012 0.000 1.035 96 V CB -0.748 31.083 31.823 0.013 0.000 0.658 96 V HN 0.478 nan 8.190 nan 0.000 0.452 97 A N 0.617 123.464 122.820 0.045 0.000 1.930 97 A HA -0.207 4.111 4.320 -0.003 0.000 0.217 97 A C 2.246 179.876 177.584 0.076 0.000 1.175 97 A CA 2.136 54.205 52.037 0.054 0.000 0.627 97 A CB -0.447 18.589 19.000 0.061 0.000 0.815 97 A HN 0.662 nan 8.150 nan 0.000 0.443 98 M N -0.419 119.250 119.600 0.115 0.000 2.506 98 M HA 0.072 4.551 4.480 -0.003 0.000 0.260 98 M C 0.731 177.144 176.300 0.189 0.000 1.104 98 M CA 1.127 56.540 55.300 0.189 0.000 1.112 98 M CB -0.717 32.052 32.600 0.282 0.000 1.401 98 M HN 0.316 nan 8.290 nan 0.000 0.473 99 T N -0.436 114.130 114.554 0.020 0.000 2.912 99 T HA 0.613 4.961 4.350 -0.003 0.000 0.280 99 T C -2.691 171.959 174.700 -0.083 0.000 0.989 99 T CA -1.801 60.202 62.100 -0.161 0.000 0.995 99 T CB 0.608 69.282 68.868 -0.323 0.000 1.077 99 T HN 0.006 nan 8.240 nan 0.000 0.531 100 P HA 0.002 nan 4.420 nan 0.000 0.266 100 P C 1.124 178.392 177.300 -0.054 0.000 1.193 100 P CA -0.165 62.899 63.100 -0.061 0.000 0.770 100 P CB 0.415 32.071 31.700 -0.075 0.000 0.836 101 Q N 4.132 123.913 119.800 -0.031 0.000 2.082 101 Q HA -0.213 4.125 4.340 -0.003 0.000 0.211 101 Q C -0.928 175.051 176.000 -0.035 0.000 1.002 101 Q CA 2.757 58.545 55.803 -0.025 0.000 0.868 101 Q CB -1.955 26.774 28.738 -0.015 0.000 0.931 101 Q HN 0.391 nan 8.270 nan 0.000 0.414 102 P HA -0.024 nan 4.420 nan 0.000 0.222 102 P C -0.075 177.186 177.300 -0.065 0.000 1.147 102 P CA 0.767 63.837 63.100 -0.051 0.000 0.790 102 P CB -0.115 31.552 31.700 -0.055 0.000 0.780 103 L N 1.150 122.326 121.223 -0.078 0.000 2.385 103 L HA 0.131 4.469 4.340 -0.003 0.000 0.285 103 L C 1.145 177.973 176.870 -0.069 0.000 1.125 103 L CA 0.235 55.020 54.840 -0.092 0.000 0.890 103 L CB -0.168 41.813 42.059 -0.129 0.000 1.251 103 L HN 0.123 nan 8.230 nan 0.000 0.445 104 E N 0.367 120.534 120.200 -0.055 0.000 2.676 104 E HA 0.176 4.525 4.350 -0.003 0.000 0.225 104 E C -0.377 176.209 176.600 -0.023 0.000 0.944 104 E CA -0.351 56.028 56.400 -0.034 0.000 1.156 104 E CB 0.496 30.180 29.700 -0.026 0.000 1.117 104 E HN 0.382 nan 8.360 nan 0.000 0.523 105 C N 1.619 120.900 119.300 -0.031 0.000 2.345 105 C HA 0.649 5.107 4.460 -0.003 0.000 0.323 105 C C -0.109 174.880 174.990 -0.002 0.000 1.276 105 C CA -0.695 58.315 59.018 -0.014 0.000 1.543 105 C CB 1.122 28.846 27.740 -0.026 0.000 2.211 105 C HN 0.215 nan 8.230 nan 0.000 0.493 106 V N 3.443 123.377 119.914 0.033 0.000 2.448 106 V HA 0.445 4.563 4.120 -0.003 0.000 0.295 106 V C -0.647 175.519 176.094 0.119 0.000 1.025 106 V CA -0.399 61.936 62.300 0.057 0.000 0.859 106 V CB 1.502 33.351 31.823 0.044 0.000 0.988 106 V HN 0.757 nan 8.190 nan 0.000 0.431 107 F N 5.704 125.651 119.950 -0.006 0.000 2.347 107 F HA 0.623 5.147 4.527 -0.005 0.000 0.366 107 F C -0.234 175.587 175.800 0.036 0.000 1.107 107 F CA -0.522 57.501 58.000 0.038 0.000 1.058 107 F CB 0.823 39.827 39.000 0.007 0.000 1.236 107 F HN 0.331 nan 8.300 nan 0.000 0.456 108 L N 6.030 127.144 121.223 -0.183 0.000 2.371 108 L HA 0.733 5.071 4.340 -0.003 0.000 0.272 108 L C 0.195 177.018 176.870 -0.079 0.000 1.124 108 L CA -0.306 54.474 54.840 -0.099 0.000 0.816 108 L CB 1.052 43.005 42.059 -0.177 0.000 1.129 108 L HN 0.770 nan 8.230 nan 0.000 0.448 109 A N 1.498 124.360 122.820 0.070 0.000 2.525 109 A HA 0.545 4.863 4.320 -0.003 0.000 0.291 109 A C -0.538 177.100 177.584 0.090 0.000 1.268 109 A CA -0.412 51.708 52.037 0.138 0.000 0.712 109 A CB 0.949 20.105 19.000 0.259 0.000 1.320 109 A HN 0.729 nan 8.150 nan 0.000 0.456 110 D N -0.199 120.265 120.400 0.107 0.000 2.277 110 D HA 0.224 4.862 4.640 -0.003 0.000 0.209 110 D C 0.821 177.152 176.300 0.053 0.000 0.970 110 D CA 1.157 55.198 54.000 0.068 0.000 0.874 110 D CB 0.096 40.942 40.800 0.076 0.000 0.982 110 D HN 0.649 nan 8.370 nan 0.000 0.504 111 S N -1.574 114.165 115.700 0.065 0.000 2.618 111 S HA 0.588 5.056 4.470 -0.003 0.000 0.277 111 S C 1.221 175.851 174.600 0.049 0.000 1.138 111 S CA -0.523 57.709 58.200 0.054 0.000 0.844 111 S CB 1.522 64.752 63.200 0.049 0.000 1.127 111 S HN 0.030 nan 8.310 nan 0.000 0.474 112 G N 1.278 110.104 108.800 0.043 0.000 2.446 112 G HA2 -0.172 3.787 3.960 -0.003 0.000 0.217 112 G HA3 -0.172 3.787 3.960 -0.003 0.000 0.217 112 G C 1.492 176.389 174.900 -0.004 0.000 1.168 112 G CA 1.161 46.275 45.100 0.024 0.000 0.771 112 G HN 0.768 nan 8.290 nan 0.000 0.551 113 S N -0.544 115.151 115.700 -0.008 0.000 2.370 113 S HA -0.122 4.346 4.470 -0.003 0.000 0.226 113 S C 2.539 177.125 174.600 -0.022 0.000 1.033 113 S CA 1.392 59.569 58.200 -0.038 0.000 1.011 113 S CB -0.266 62.913 63.200 -0.034 0.000 0.852 113 S HN 0.156 nan 8.310 nan 0.000 0.457 114 V N 1.725 121.649 119.914 0.016 0.000 2.427 114 V HA -0.137 3.981 4.120 -0.003 0.000 0.248 114 V C 2.625 178.711 176.094 -0.013 0.000 1.051 114 V CA 1.613 63.937 62.300 0.039 0.000 1.048 114 V CB -1.174 30.713 31.823 0.106 0.000 0.666 114 V HN 0.562 nan 8.190 nan 0.000 0.456 115 A N -0.189 122.630 122.820 -0.001 0.000 1.933 115 A HA -0.156 4.162 4.320 -0.003 0.000 0.218 115 A C 2.394 179.933 177.584 -0.075 0.000 1.175 115 A CA 2.049 54.074 52.037 -0.019 0.000 0.628 115 A CB -0.616 18.392 19.000 0.014 0.000 0.814 115 A HN 0.342 nan 8.150 nan 0.000 0.444 116 V N 0.336 120.202 119.914 -0.080 0.000 2.358 116 V HA -0.219 3.900 4.120 -0.003 0.000 0.246 116 V C 2.506 178.515 176.094 -0.142 0.000 1.047 116 V CA 2.050 64.275 62.300 -0.126 0.000 1.035 116 V CB -0.729 31.015 31.823 -0.131 0.000 0.658 116 V HN 0.555 nan 8.190 nan 0.000 0.452 117 E N 0.011 120.151 120.200 -0.101 0.000 2.085 117 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 117 E C 2.328 178.888 176.600 -0.066 0.000 0.994 117 E CA 1.475 57.836 56.400 -0.065 0.000 0.801 117 E CB -0.404 29.307 29.700 0.018 0.000 0.743 117 E HN 0.483 nan 8.360 nan 0.000 0.453 118 V N 1.646 121.465 119.914 -0.159 0.000 2.295 118 V HA -0.276 3.842 4.120 -0.003 0.000 0.246 118 V C 2.490 178.501 176.094 -0.137 0.000 1.049 118 V CA 1.884 64.054 62.300 -0.216 0.000 1.024 118 V CB -0.842 30.726 31.823 -0.425 0.000 0.648 118 V HN 0.273 nan 8.190 nan 0.000 0.447 119 A N -0.603 122.122 122.820 -0.159 0.000 1.883 119 A HA -0.273 4.045 4.320 -0.003 0.000 0.217 119 A C 2.234 179.782 177.584 -0.060 0.000 1.186 119 A CA 2.418 54.367 52.037 -0.146 0.000 0.624 119 A CB -0.505 18.409 19.000 -0.144 0.000 0.822 119 A HN 0.512 nan 8.150 nan 0.000 0.444 120 M N -0.872 118.687 119.600 -0.068 0.000 2.117 120 M HA -0.168 4.310 4.480 -0.003 0.000 0.262 120 M C 2.152 178.576 176.300 0.208 0.000 1.065 120 M CA 1.828 57.138 55.300 0.015 0.000 1.114 120 M CB -0.365 32.054 32.600 -0.303 0.000 1.361 120 M HN 0.314 nan 8.290 nan 0.000 0.408 121 K N 0.063 120.555 120.400 0.154 0.000 2.097 121 K HA -0.083 4.235 4.320 -0.003 0.000 0.206 121 K C 1.926 178.703 176.600 0.295 0.000 1.049 121 K CA 1.330 57.764 56.287 0.245 0.000 0.933 121 K CB -0.163 32.503 32.500 0.275 0.000 0.717 121 K HN 0.333 nan 8.250 nan 0.000 0.442 122 M N 0.321 120.010 119.600 0.148 0.000 2.080 122 M HA -0.202 4.276 4.480 -0.003 0.000 0.260 122 M C 2.453 178.772 176.300 0.031 0.000 1.068 122 M CA 1.789 57.054 55.300 -0.058 0.000 1.109 122 M CB -0.408 31.985 32.600 -0.346 0.000 1.342 122 M HN 0.231 nan 8.290 nan 0.000 0.405 123 A N 0.473 123.335 122.820 0.070 0.000 1.908 123 A HA -0.149 4.169 4.320 -0.003 0.000 0.218 123 A C 2.095 179.824 177.584 0.242 0.000 1.181 123 A CA 1.519 53.625 52.037 0.116 0.000 0.627 123 A CB -1.000 18.128 19.000 0.214 0.000 0.818 123 A HN 0.464 nan 8.150 nan 0.000 0.445 124 L N -1.216 120.161 121.223 0.256 0.000 2.017 124 L HA -0.228 4.110 4.340 -0.003 0.000 0.208 124 L C 2.919 179.913 176.870 0.206 0.000 1.073 124 L CA 1.638 56.620 54.840 0.238 0.000 0.745 124 L CB -0.596 41.589 42.059 0.211 0.000 0.894 124 L HN 0.483 nan 8.230 nan 0.000 0.432 125 Q N -1.120 118.792 119.800 0.187 0.000 2.167 125 Q HA -0.235 4.103 4.340 -0.003 0.000 0.202 125 Q C 2.117 178.176 176.000 0.098 0.000 0.970 125 Q CA 1.555 57.448 55.803 0.150 0.000 0.855 125 Q CB -0.129 28.730 28.738 0.201 0.000 0.911 125 Q HN 0.452 nan 8.270 nan 0.000 0.438 126 Y N -0.445 119.806 120.300 -0.081 0.000 2.097 126 Y HA -0.289 4.261 4.550 -0.001 0.000 0.282 126 Y C 1.474 177.209 175.900 -0.276 0.000 1.152 126 Y CA 1.948 59.890 58.100 -0.264 0.000 1.136 126 Y CB -0.532 37.644 38.460 -0.472 0.000 0.975 126 Y HN 0.135 nan 8.280 nan 0.000 0.498 127 W N 0.391 121.711 121.300 0.034 0.000 2.402 127 W HA -0.155 4.503 4.660 -0.004 0.000 0.286 127 W C 2.662 179.125 176.519 -0.094 0.000 1.221 127 W CA 0.958 58.256 57.345 -0.078 0.000 1.257 127 W CB -0.406 29.055 29.460 0.001 0.000 1.120 127 W HN 0.111 nan 8.180 nan 0.000 0.551 128 Q N 1.018 120.905 119.800 0.144 0.000 2.096 128 Q HA -0.194 4.144 4.340 -0.003 0.000 0.204 128 Q C 2.230 178.237 176.000 0.012 0.000 0.982 128 Q CA 2.057 57.904 55.803 0.074 0.000 0.850 128 Q CB -0.534 28.244 28.738 0.067 0.000 0.901 128 Q HN 0.299 nan 8.270 nan 0.000 0.422 129 A N 0.660 123.452 122.820 -0.047 0.000 1.969 129 A HA -0.119 4.200 4.320 -0.003 0.000 0.218 129 A C 1.914 179.428 177.584 -0.116 0.000 1.169 129 A CA 1.280 53.265 52.037 -0.086 0.000 0.635 129 A CB -0.193 18.735 19.000 -0.120 0.000 0.810 129 A HN 0.320 nan 8.150 nan 0.000 0.445 130 K N -1.323 118.982 120.400 -0.160 0.000 2.459 130 K HA 0.203 4.522 4.320 -0.003 0.000 0.193 130 K C 0.938 177.540 176.600 0.002 0.000 1.030 130 K CA 0.440 56.658 56.287 -0.116 0.000 1.026 130 K CB -0.029 32.369 32.500 -0.170 0.000 0.809 130 K HN 0.619 nan 8.250 nan 0.000 0.504 131 G N 2.214 111.027 108.800 0.022 0.000 2.176 131 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.252 131 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.252 131 G C -0.442 174.489 174.900 0.051 0.000 1.024 131 G CA 0.087 45.206 45.100 0.031 0.000 0.755 131 G HN 0.374 nan 8.290 nan 0.000 0.507 132 E N -0.146 120.114 120.200 0.100 0.000 2.166 132 E HA 0.657 5.005 4.350 -0.003 0.000 0.275 132 E C 0.512 177.117 176.600 0.007 0.000 0.941 132 E CA -0.172 56.262 56.400 0.057 0.000 0.784 132 E CB 1.192 30.947 29.700 0.091 0.000 1.115 132 E HN 0.629 nan 8.360 nan 0.000 0.399 133 A N 5.187 127.979 122.820 -0.045 0.000 2.906 133 A HA 0.228 4.546 4.320 -0.003 0.000 0.289 133 A C -0.286 177.202 177.584 -0.160 0.000 1.675 133 A CA 0.009 52.008 52.037 -0.064 0.000 1.372 133 A CB -0.239 18.738 19.000 -0.040 0.000 1.091 133 A HN 0.536 nan 8.150 nan 0.000 0.579 134 R N 1.615 122.000 120.500 -0.193 0.000 2.468 134 R HA 0.374 4.712 4.340 -0.003 0.000 0.302 134 R C -0.437 175.717 176.300 -0.243 0.000 1.041 134 R CA -0.155 55.732 56.100 -0.354 0.000 0.899 134 R CB 1.337 31.179 30.300 -0.763 0.000 1.167 134 R HN 0.779 nan 8.270 nan 0.000 0.483 135 Q N 0.965 120.617 119.800 -0.246 0.000 2.103 135 Q HA 0.223 4.561 4.340 -0.003 0.000 0.219 135 Q C -0.045 175.802 176.000 -0.256 0.000 0.784 135 Q CA -0.327 55.362 55.803 -0.190 0.000 1.014 135 Q CB 1.185 29.877 28.738 -0.077 0.000 1.183 135 Q HN 0.144 nan 8.270 nan 0.000 0.469 136 R N 0.140 120.423 120.500 -0.362 0.000 2.536 136 R HA 0.453 4.791 4.340 -0.003 0.000 0.279 136 R C -0.772 175.201 176.300 -0.544 0.000 1.001 136 R CA -0.221 55.682 56.100 -0.327 0.000 1.027 136 R CB 0.491 30.604 30.300 -0.312 0.000 1.096 136 R HN -0.069 nan 8.270 nan 0.000 0.502 137 F N 1.311 121.142 119.950 -0.198 0.000 2.495 137 F HA 0.377 4.901 4.527 -0.005 0.000 0.327 137 F C 0.034 175.656 175.800 -0.296 0.000 1.103 137 F CA -1.117 56.756 58.000 -0.213 0.000 0.949 137 F CB 1.415 40.297 39.000 -0.197 0.000 1.142 137 F HN 0.140 nan 8.300 nan 0.000 0.457 138 L N 2.919 124.068 121.223 -0.124 0.000 2.296 138 L HA 0.735 5.073 4.340 -0.003 0.000 0.286 138 L C -0.285 176.469 176.870 -0.193 0.000 1.023 138 L CA 0.302 55.005 54.840 -0.227 0.000 0.812 138 L CB 1.261 43.155 42.059 -0.274 0.000 1.223 138 L HN 0.691 nan 8.230 nan 0.000 0.421 139 T N 3.295 117.696 114.554 -0.255 0.000 2.716 139 T HA 0.619 4.967 4.350 -0.003 0.000 0.286 139 T C -1.179 173.514 174.700 -0.012 0.000 1.052 139 T CA -0.395 61.596 62.100 -0.180 0.000 1.024 139 T CB 0.595 69.377 68.868 -0.142 0.000 1.349 139 T HN 0.206 nan 8.240 nan 0.000 0.525 140 F N 1.944 121.948 119.950 0.090 0.000 2.425 140 F HA 0.615 5.138 4.527 -0.007 0.000 0.331 140 F C 1.260 177.165 175.800 0.174 0.000 1.085 140 F CA -1.268 56.771 58.000 0.065 0.000 1.028 140 F CB 0.944 39.897 39.000 -0.078 0.000 1.177 140 F HN 0.436 nan 8.300 nan 0.000 0.487 141 R N 1.692 122.400 120.500 0.347 0.000 2.738 141 R HA 0.068 4.406 4.340 -0.003 0.000 0.268 141 R C 0.493 176.861 176.300 0.113 0.000 1.062 141 R CA 0.110 56.331 56.100 0.202 0.000 1.158 141 R CB 0.125 30.476 30.300 0.085 0.000 1.046 141 R HN 0.714 nan 8.270 nan 0.000 0.493 142 N N -1.330 117.409 118.700 0.065 0.000 2.828 142 N HA -0.141 4.597 4.740 -0.003 0.000 0.248 142 N C 0.012 175.563 175.510 0.069 0.000 1.044 142 N CA 1.164 54.236 53.050 0.037 0.000 0.851 142 N CB -0.976 37.510 38.487 -0.001 0.000 1.136 142 N HN 0.819 nan 8.380 nan 0.000 0.572 143 G N -0.437 108.438 108.800 0.125 0.000 2.476 143 G HA2 0.475 4.433 3.960 -0.003 0.000 0.286 143 G HA3 0.475 4.433 3.960 -0.003 0.000 0.286 143 G C -1.135 173.765 174.900 -0.001 0.000 1.177 143 G CA -0.174 44.965 45.100 0.065 0.000 0.870 143 G HN 0.225 nan 8.290 nan 0.000 0.528 144 Y N 0.209 120.265 120.300 -0.406 0.000 2.433 144 Y HA 0.479 5.027 4.550 -0.004 0.000 0.337 144 Y C -0.047 175.480 175.900 -0.623 0.000 1.026 144 Y CA -0.989 56.900 58.100 -0.352 0.000 1.037 144 Y CB 1.710 40.032 38.460 -0.231 0.000 1.245 144 Y HN 0.603 nan 8.280 nan 0.000 0.443 145 H N 3.784 122.413 119.070 -0.735 0.000 3.230 145 H HA 0.478 5.031 4.556 -0.005 0.000 0.259 145 H C 0.480 175.400 175.328 -0.680 0.000 1.195 145 H CA 0.314 56.030 56.048 -0.554 0.000 1.112 145 H CB 1.112 30.703 29.762 -0.285 0.000 1.638 145 H HN 0.904 nan 8.280 nan 0.000 0.624 146 G N 0.588 108.692 108.800 -1.161 0.000 2.354 146 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.582 146 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.582 146 G C -0.631 174.111 174.900 -0.264 0.000 1.316 146 G CA -0.320 44.450 45.100 -0.550 0.000 0.995 146 G HN 0.125 nan 8.290 nan 0.000 0.573 147 D N -0.042 120.317 120.400 -0.069 0.000 2.407 147 D HA 0.119 4.757 4.640 -0.003 0.000 0.208 147 D C 1.615 177.778 176.300 -0.228 0.000 1.083 147 D CA 1.131 55.099 54.000 -0.053 0.000 0.844 147 D CB 0.658 41.511 40.800 0.089 0.000 0.967 147 D HN 0.744 nan 8.370 nan 0.000 0.506 148 T N -2.078 112.360 114.554 -0.194 0.000 2.813 148 T HA 0.144 4.493 4.350 -0.003 0.000 0.297 148 T C 1.353 175.905 174.700 -0.247 0.000 1.036 148 T CA -0.529 61.429 62.100 -0.236 0.000 1.044 148 T CB 0.652 69.466 68.868 -0.090 0.000 0.993 148 T HN -0.160 nan 8.240 nan 0.000 0.535 149 F N 0.866 120.741 119.950 -0.124 0.000 2.134 149 F HA 0.062 4.587 4.527 -0.003 0.000 0.299 149 F C 2.812 178.549 175.800 -0.106 0.000 1.097 149 F CA 1.511 59.431 58.000 -0.134 0.000 1.264 149 F CB -0.788 38.181 39.000 -0.052 0.000 1.001 149 F HN 0.820 nan 8.300 nan 0.000 0.479 150 G N -0.445 108.407 108.800 0.087 0.000 2.433 150 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.216 150 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.216 150 G C 1.868 176.711 174.900 -0.095 0.000 1.186 150 G CA 0.818 45.907 45.100 -0.019 0.000 0.779 150 G HN 0.439 nan 8.290 nan 0.000 0.543 151 A N 0.626 123.386 122.820 -0.101 0.000 1.883 151 A HA -0.028 4.291 4.320 -0.003 0.000 0.217 151 A C 2.461 180.007 177.584 -0.062 0.000 1.186 151 A CA 1.918 53.882 52.037 -0.122 0.000 0.624 151 A CB -0.436 18.478 19.000 -0.142 0.000 0.822 151 A HN 0.370 nan 8.150 nan 0.000 0.444 152 M N 0.535 120.100 119.600 -0.058 0.000 2.144 152 M HA -0.185 4.293 4.480 -0.003 0.000 0.260 152 M C 2.364 178.742 176.300 0.130 0.000 1.067 152 M CA 1.871 57.185 55.300 0.023 0.000 1.095 152 M CB -0.470 32.054 32.600 -0.127 0.000 1.365 152 M HN 0.690 nan 8.290 nan 0.000 0.406 153 S N -0.184 115.544 115.700 0.048 0.000 2.507 153 S HA -0.044 4.424 4.470 -0.003 0.000 0.235 153 S C 1.287 176.030 174.600 0.240 0.000 0.988 153 S CA 0.990 59.245 58.200 0.092 0.000 0.944 153 S CB -0.739 62.478 63.200 0.027 0.000 0.762 153 S HN 0.477 nan 8.310 nan 0.000 0.526 154 V N -2.444 117.579 119.914 0.181 0.000 3.380 154 V HA 0.474 4.592 4.120 -0.003 0.000 0.307 154 V C 0.640 177.001 176.094 0.444 0.000 1.434 154 V CA -1.092 61.322 62.300 0.191 0.000 1.075 154 V CB -1.397 30.357 31.823 -0.115 0.000 0.954 154 V HN 0.484 nan 8.190 nan 0.000 0.444 155 C N 1.336 120.903 119.300 0.446 0.000 2.520 155 C HA 0.424 4.882 4.460 -0.003 0.000 0.376 155 C C 0.748 175.895 174.990 0.262 0.000 1.268 155 C CA -0.134 59.088 59.018 0.340 0.000 2.414 155 C CB 0.534 28.437 27.740 0.272 0.000 2.521 155 C HN 0.694 nan 8.230 nan 0.000 0.618 156 D N 1.869 122.328 120.400 0.098 0.000 2.520 156 D HA 0.043 4.681 4.640 -0.003 0.000 0.243 156 D C -1.511 174.509 176.300 -0.466 0.000 1.160 156 D CA -0.508 53.413 54.000 -0.132 0.000 0.877 156 D CB 0.742 41.508 40.800 -0.057 0.000 1.150 156 D HN 0.293 nan 8.370 nan 0.000 0.494 157 P HA -0.104 nan 4.420 nan 0.000 0.220 157 P C 0.341 177.364 177.300 -0.463 0.000 1.148 157 P CA 0.841 63.333 63.100 -1.013 0.000 0.803 157 P CB 0.295 31.590 31.700 -0.676 0.000 0.782 158 D N -1.326 118.903 120.400 -0.286 0.000 2.214 158 D HA -0.038 4.601 4.640 -0.003 0.000 0.217 158 D C 1.672 177.931 176.300 -0.068 0.000 0.973 158 D CA 0.822 54.742 54.000 -0.133 0.000 0.880 158 D CB -0.718 40.020 40.800 -0.104 0.000 1.031 158 D HN 0.015 nan 8.370 nan 0.000 0.468 159 N N 0.761 119.423 118.700 -0.063 0.000 2.149 159 N HA -0.082 4.656 4.740 -0.003 0.000 0.188 159 N C 1.556 177.085 175.510 0.031 0.000 1.019 159 N CA 0.764 53.807 53.050 -0.011 0.000 0.857 159 N CB -0.245 38.231 38.487 -0.020 0.000 0.997 159 N HN -0.057 nan 8.380 nan 0.000 0.426 160 S N 0.218 115.937 115.700 0.031 0.000 2.575 160 S HA 0.240 4.708 4.470 -0.003 0.000 0.215 160 S C 0.413 175.204 174.600 0.319 0.000 0.966 160 S CA -0.170 58.143 58.200 0.189 0.000 0.911 160 S CB -0.087 63.254 63.200 0.236 0.000 0.780 160 S HN 0.283 nan 8.310 nan 0.000 0.514 161 M N 0.889 120.585 119.600 0.160 0.000 2.253 161 M HA -0.251 4.228 4.480 -0.003 0.000 0.195 161 M C 0.397 176.846 176.300 0.249 0.000 0.512 161 M CA 0.385 55.774 55.300 0.148 0.000 0.442 161 M CB -1.903 30.769 32.600 0.119 0.000 1.189 161 M HN 0.503 nan 8.290 nan 0.000 0.923 162 H N -0.613 118.558 119.070 0.169 0.000 2.518 162 H HA -0.138 4.416 4.556 -0.003 0.000 0.294 162 H C 2.119 177.514 175.328 0.112 0.000 1.083 162 H CA 1.329 57.535 56.048 0.263 0.000 1.264 162 H CB 0.165 30.045 29.762 0.196 0.000 1.370 162 H HN 0.844 nan 8.280 nan 0.000 0.560 163 S N 0.880 116.650 115.700 0.115 0.000 2.419 163 S HA -0.141 4.328 4.470 -0.003 0.000 0.235 163 S C 2.037 176.565 174.600 -0.120 0.000 1.019 163 S CA 0.709 58.917 58.200 0.013 0.000 0.982 163 S CB -0.550 62.644 63.200 -0.010 0.000 0.789 163 S HN 0.370 nan 8.310 nan 0.000 0.490 164 L N -1.140 119.869 121.223 -0.356 0.000 2.191 164 L HA -0.017 4.322 4.340 -0.003 0.000 0.212 164 L C 1.725 178.184 176.870 -0.686 0.000 1.103 164 L CA 1.234 55.625 54.840 -0.749 0.000 0.769 164 L CB -0.499 40.712 42.059 -1.412 0.000 0.908 164 L HN 0.527 nan 8.230 nan 0.000 0.438 165 W N -1.577 119.800 121.300 0.129 0.000 2.862 165 W HA 0.257 4.915 4.660 -0.003 0.000 0.376 165 W C 0.606 177.204 176.519 0.133 0.000 1.028 165 W CA -0.833 56.599 57.345 0.145 0.000 1.757 165 W CB 0.052 29.633 29.460 0.201 0.000 1.128 165 W HN -0.275 nan 8.180 nan 0.000 0.566 166 K N 1.681 122.213 120.400 0.220 0.000 2.440 166 K HA 0.171 4.489 4.320 -0.003 0.000 0.275 166 K C 1.139 177.835 176.600 0.159 0.000 1.082 166 K CA 1.649 58.038 56.287 0.170 0.000 1.135 166 K CB -0.009 32.555 32.500 0.107 0.000 0.864 166 K HN 0.415 nan 8.250 nan 0.000 0.479 167 G N 3.433 112.322 108.800 0.150 0.000 2.278 167 G HA2 -0.294 3.665 3.960 -0.003 0.000 0.210 167 G HA3 -0.294 3.665 3.960 -0.003 0.000 0.210 167 G C 0.459 175.427 174.900 0.114 0.000 1.000 167 G CA 0.091 45.259 45.100 0.114 0.000 0.635 167 G HN 0.667 nan 8.290 nan 0.000 0.495 168 Y N 0.803 121.138 120.300 0.059 0.000 2.396 168 Y HA 0.586 5.134 4.550 -0.003 0.000 0.292 168 Y C 1.505 177.376 175.900 -0.049 0.000 1.128 168 Y CA 0.236 58.324 58.100 -0.019 0.000 1.194 168 Y CB 0.260 38.699 38.460 -0.035 0.000 1.124 168 Y HN 0.164 nan 8.280 nan 0.000 0.543 169 L N 3.355 124.664 121.223 0.143 0.000 2.380 169 L HA 0.226 4.564 4.340 -0.003 0.000 0.273 169 L C -1.933 174.946 176.870 0.015 0.000 1.138 169 L CA -2.067 52.809 54.840 0.060 0.000 0.832 169 L CB 0.249 42.333 42.059 0.042 0.000 1.124 169 L HN 0.089 nan 8.230 nan 0.000 0.454 170 P HA 0.064 nan 4.420 nan 0.000 0.269 170 P C -1.016 176.325 177.300 0.069 0.000 1.215 170 P CA -0.196 62.914 63.100 0.016 0.000 0.780 170 P CB 0.476 32.190 31.700 0.023 0.000 0.898 171 E N 1.968 122.212 120.200 0.072 0.000 2.081 171 E HA 0.204 4.553 4.350 -0.003 0.000 0.281 171 E C 0.066 176.717 176.600 0.085 0.000 0.986 171 E CA -0.477 55.994 56.400 0.119 0.000 0.796 171 E CB 0.490 30.250 29.700 0.101 0.000 1.085 171 E HN 0.356 nan 8.360 nan 0.000 0.398 172 N N 2.159 120.931 118.700 0.120 0.000 2.538 172 N HA 0.433 5.171 4.740 -0.003 0.000 0.292 172 N C -0.481 174.919 175.510 -0.183 0.000 1.262 172 N CA -0.492 52.513 53.050 -0.076 0.000 0.976 172 N CB 0.880 39.273 38.487 -0.157 0.000 1.161 172 N HN 0.257 nan 8.380 nan 0.000 0.598 173 L N 0.949 121.947 121.223 -0.376 0.000 2.295 173 L HA 0.458 4.796 4.340 -0.003 0.000 0.285 173 L C -0.870 175.733 176.870 -0.444 0.000 1.035 173 L CA -0.455 54.203 54.840 -0.304 0.000 0.806 173 L CB 0.425 42.285 42.059 -0.331 0.000 1.214 173 L HN 0.295 nan 8.230 nan 0.000 0.426 174 F N 2.118 122.073 119.950 0.008 0.000 2.434 174 F HA 0.581 5.106 4.527 -0.003 0.000 0.355 174 F C 0.602 176.448 175.800 0.077 0.000 1.115 174 F CA -0.550 57.484 58.000 0.056 0.000 1.010 174 F CB 1.489 40.529 39.000 0.066 0.000 1.234 174 F HN 0.477 nan 8.300 nan 0.000 0.439 175 A N 4.657 127.627 122.820 0.249 0.000 2.304 175 A HA 0.727 5.046 4.320 -0.003 0.000 0.271 175 A C -2.487 175.265 177.584 0.280 0.000 1.091 175 A CA -1.697 50.507 52.037 0.279 0.000 0.812 175 A CB 0.066 19.312 19.000 0.409 0.000 1.056 175 A HN 0.412 nan 8.150 nan 0.000 0.489 176 P HA 0.226 nan 4.420 nan 0.000 0.268 176 P C -0.235 177.001 177.300 -0.107 0.000 1.208 176 P CA 0.311 63.450 63.100 0.066 0.000 0.777 176 P CB 0.392 32.131 31.700 0.065 0.000 0.875 177 A N 4.590 127.306 122.820 -0.174 0.000 2.511 177 A HA 0.302 4.620 4.320 -0.003 0.000 0.242 177 A C -1.964 175.265 177.584 -0.592 0.000 1.069 177 A CA -0.983 50.813 52.037 -0.401 0.000 0.763 177 A CB -1.284 17.588 19.000 -0.213 0.000 1.001 177 A HN 0.405 nan 8.150 nan 0.000 0.498 178 P HA 0.046 nan 4.420 nan 0.000 0.267 178 P C 0.184 177.302 177.300 -0.303 0.000 1.209 178 P CA 0.144 62.647 63.100 -0.995 0.000 0.763 178 P CB 0.749 31.388 31.700 -1.769 0.000 0.816 179 Q N 1.145 120.923 119.800 -0.037 0.000 2.107 179 Q HA 0.027 4.365 4.340 -0.003 0.000 0.195 179 Q C 0.443 176.509 176.000 0.109 0.000 0.964 179 Q CA 0.896 56.713 55.803 0.023 0.000 0.833 179 Q CB -0.611 28.134 28.738 0.011 0.000 0.910 179 Q HN 0.445 nan 8.270 nan 0.000 0.465 180 S N 2.292 118.111 115.700 0.198 0.000 2.626 180 S HA 0.002 4.470 4.470 -0.003 0.000 0.303 180 S C 0.205 175.008 174.600 0.338 0.000 1.256 180 S CA 0.246 58.605 58.200 0.265 0.000 1.069 180 S CB 0.233 63.645 63.200 0.352 0.000 0.807 180 S HN 0.138 nan 8.310 nan 0.000 0.500 181 R N 1.582 122.231 120.500 0.249 0.000 2.459 181 R HA 0.333 4.671 4.340 -0.003 0.000 0.281 181 R C 0.594 176.994 176.300 0.167 0.000 1.050 181 R CA -0.866 55.348 56.100 0.189 0.000 1.055 181 R CB 0.411 30.779 30.300 0.113 0.000 1.045 181 R HN 0.523 nan 8.270 nan 0.000 0.495 185 E N -0.085 120.242 120.200 0.212 0.000 2.283 185 E HA 0.264 4.612 4.350 -0.003 0.000 0.271 185 E C -0.536 176.239 176.600 0.291 0.000 1.031 185 E CA -0.767 55.786 56.400 0.255 0.000 0.868 185 E CB 2.061 31.850 29.700 0.148 0.000 1.094 185 E HN 0.509 nan 8.360 nan 0.000 0.401 186 W N 3.397 124.715 121.300 0.029 0.000 2.266 186 W HA 0.107 4.771 4.660 0.007 0.000 0.317 186 W C -0.830 175.626 176.519 -0.104 0.000 1.310 186 W CA -0.121 57.116 57.345 -0.179 0.000 1.207 186 W CB 0.957 30.168 29.460 -0.415 0.000 1.199 186 W HN 0.453 nan 8.180 nan 0.000 0.544 187 D N 4.617 124.554 120.400 -0.771 0.000 2.440 187 D HA 0.047 4.685 4.640 -0.003 0.000 0.239 187 D C 0.769 176.400 176.300 -1.116 0.000 1.084 187 D CA -0.210 53.385 54.000 -0.675 0.000 0.843 187 D CB 1.522 42.103 40.800 -0.364 0.000 1.097 187 D HN 0.485 nan 8.370 nan 0.000 0.531 188 E N 2.821 122.547 120.200 -0.790 0.000 2.267 188 E HA -0.177 4.171 4.350 -0.003 0.000 0.197 188 E C 1.703 178.065 176.600 -0.397 0.000 0.998 188 E CA 0.993 57.067 56.400 -0.543 0.000 0.830 188 E CB 0.061 29.676 29.700 -0.141 0.000 0.751 188 E HN 0.465 nan 8.360 nan 0.000 0.491 189 R N 0.103 120.411 120.500 -0.320 0.000 2.189 189 R HA -0.135 4.203 4.340 -0.003 0.000 0.223 189 R C 1.408 177.607 176.300 -0.167 0.000 1.092 189 R CA 1.298 57.288 56.100 -0.183 0.000 0.989 189 R CB -0.133 30.090 30.300 -0.128 0.000 0.876 189 R HN 0.115 nan 8.270 nan 0.000 0.457 190 D N 0.201 120.418 120.400 -0.305 0.000 2.182 190 D HA -0.172 4.467 4.640 -0.003 0.000 0.201 190 D C 1.500 177.835 176.300 0.058 0.000 0.986 190 D CA 1.052 54.969 54.000 -0.137 0.000 0.847 190 D CB 0.132 40.751 40.800 -0.302 0.000 0.942 190 D HN 0.204 nan 8.370 nan 0.000 0.467 191 M N -0.232 119.268 119.600 -0.167 0.000 2.492 191 M HA -0.044 4.435 4.480 -0.003 0.000 0.262 191 M C 2.063 178.476 176.300 0.187 0.000 1.090 191 M CA 0.247 55.550 55.300 0.004 0.000 1.110 191 M CB -0.268 32.269 32.600 -0.106 0.000 1.407 191 M HN -0.050 nan 8.290 nan 0.000 0.470 192 V N 0.335 120.315 119.914 0.109 0.000 2.324 192 V HA -0.245 3.873 4.120 -0.003 0.000 0.250 192 V C 2.595 178.790 176.094 0.169 0.000 1.060 192 V CA 2.239 64.607 62.300 0.113 0.000 1.042 192 V CB -1.837 30.021 31.823 0.058 0.000 0.650 192 V HN 0.544 nan 8.190 nan 0.000 0.450 193 G N -1.166 107.759 108.800 0.207 0.000 2.421 193 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.216 193 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.216 193 G C 1.585 176.649 174.900 0.273 0.000 1.171 193 G CA 0.958 46.186 45.100 0.214 0.000 0.775 193 G HN 0.487 nan 8.290 nan 0.000 0.543 194 F N 2.298 122.406 119.950 0.264 0.000 2.134 194 F HA 0.019 4.547 4.527 0.001 0.000 0.299 194 F C 2.838 178.759 175.800 0.201 0.000 1.097 194 F CA 1.533 59.704 58.000 0.285 0.000 1.264 194 F CB -0.063 39.239 39.000 0.503 0.000 1.001 194 F HN 0.232 nan 8.300 nan 0.000 0.479 195 A N 0.472 123.540 122.820 0.414 0.000 1.902 195 A HA -0.226 4.092 4.320 -0.003 0.000 0.217 195 A C 2.270 179.924 177.584 0.117 0.000 1.181 195 A CA 1.778 53.967 52.037 0.253 0.000 0.623 195 A CB -0.901 18.224 19.000 0.210 0.000 0.818 195 A HN 0.479 nan 8.150 nan 0.000 0.443 196 R N -0.325 120.240 120.500 0.107 0.000 2.083 196 R HA -0.117 4.221 4.340 -0.003 0.000 0.237 196 R C 1.999 178.327 176.300 0.046 0.000 1.137 196 R CA 1.827 57.967 56.100 0.067 0.000 0.951 196 R CB -0.481 29.863 30.300 0.075 0.000 0.851 196 R HN 0.512 nan 8.270 nan 0.000 0.434 197 L N -0.037 121.207 121.223 0.036 0.000 2.017 197 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 197 L C 2.675 179.555 176.870 0.017 0.000 1.073 197 L CA 1.295 56.166 54.840 0.052 0.000 0.745 197 L CB -0.401 41.630 42.059 -0.048 0.000 0.894 197 L HN 0.323 nan 8.230 nan 0.000 0.432 198 M N 0.149 119.685 119.600 -0.107 0.000 2.108 198 M HA -0.182 4.296 4.480 -0.003 0.000 0.261 198 M C 2.240 178.537 176.300 -0.006 0.000 1.066 198 M CA 2.107 57.356 55.300 -0.085 0.000 1.107 198 M CB -0.494 32.064 32.600 -0.071 0.000 1.356 198 M HN 0.198 nan 8.290 nan 0.000 0.406 199 A N -0.469 122.355 122.820 0.007 0.000 1.877 199 A HA 0.079 4.397 4.320 -0.003 0.000 0.216 199 A C 2.338 179.902 177.584 -0.032 0.000 1.186 199 A CA 2.013 54.051 52.037 0.001 0.000 0.620 199 A CB -1.402 17.602 19.000 0.007 0.000 0.822 199 A HN 0.643 nan 8.150 nan 0.000 0.443 200 A N -2.093 120.677 122.820 -0.083 0.000 2.014 200 A HA -0.055 4.263 4.320 -0.003 0.000 0.218 200 A C 1.704 179.079 177.584 -0.349 0.000 1.163 200 A CA 1.334 53.223 52.037 -0.245 0.000 0.652 200 A CB -0.453 18.334 19.000 -0.354 0.000 0.808 200 A HN 0.663 nan 8.150 nan 0.000 0.449 201 H N -1.416 117.666 119.070 0.021 0.000 3.078 201 H HA 0.083 4.637 4.556 -0.003 0.000 0.263 201 H C 1.796 177.032 175.328 -0.154 0.000 1.177 201 H CA 0.476 56.482 56.048 -0.070 0.000 1.128 201 H CB 0.123 29.791 29.762 -0.157 0.000 1.623 201 H HN 0.741 nan 8.280 nan 0.000 0.592 202 R N 1.608 122.138 120.500 0.049 0.000 2.154 202 R HA -0.186 4.152 4.340 -0.003 0.000 0.248 202 R C 1.767 178.020 176.300 -0.079 0.000 1.155 202 R CA 1.983 58.071 56.100 -0.021 0.000 0.979 202 R CB -0.887 29.422 30.300 0.014 0.000 0.869 202 R HN 0.408 nan 8.270 nan 0.000 0.452 203 H N 1.295 120.295 119.070 -0.116 0.000 2.462 203 H HA -0.034 4.520 4.556 -0.003 0.000 0.292 203 H C 0.837 176.041 175.328 -0.207 0.000 1.049 203 H CA 1.444 57.401 56.048 -0.151 0.000 1.334 203 H CB -0.102 29.594 29.762 -0.111 0.000 1.404 203 H HN 0.752 nan 8.280 nan 0.000 0.544 204 E N 0.834 120.558 120.200 -0.794 0.000 2.526 204 E HA 0.251 4.599 4.350 -0.003 0.000 0.208 204 E C 0.161 176.472 176.600 -0.483 0.000 0.997 204 E CA -0.335 55.704 56.400 -0.603 0.000 0.961 204 E CB 0.292 29.629 29.700 -0.605 0.000 1.030 204 E HN 0.263 nan 8.360 nan 0.000 0.483 205 I N 1.989 122.294 120.570 -0.443 0.000 2.396 205 I HA 0.114 4.282 4.170 -0.003 0.000 0.289 205 I C 1.129 176.946 176.117 -0.500 0.000 1.056 205 I CA -0.267 60.787 61.300 -0.411 0.000 1.365 205 I CB 1.497 39.324 38.000 -0.288 0.000 1.407 205 I HN 0.175 nan 8.210 nan 0.000 0.509 206 A N 5.696 128.190 122.820 -0.543 0.000 1.898 206 A HA 0.509 4.827 4.320 -0.003 0.000 0.214 206 A C 0.972 178.523 177.584 -0.056 0.000 1.183 206 A CA 1.184 52.986 52.037 -0.390 0.000 0.622 206 A CB 0.066 18.796 19.000 -0.450 0.000 0.824 206 A HN 0.785 nan 8.150 nan 0.000 0.444 207 A N -2.166 120.502 122.820 -0.253 0.000 2.608 207 A HA 0.562 4.880 4.320 -0.003 0.000 0.292 207 A C -1.271 176.313 177.584 0.000 0.000 1.066 207 A CA -0.360 51.665 52.037 -0.020 0.000 0.676 207 A CB 0.627 19.693 19.000 0.111 0.000 1.277 207 A HN 0.443 nan 8.150 nan 0.000 0.413 208 V N 1.620 121.554 119.914 0.033 0.000 2.427 208 V HA 0.574 4.692 4.120 -0.003 0.000 0.286 208 V C -0.265 175.829 176.094 0.000 0.000 1.034 208 V CA -0.259 62.053 62.300 0.020 0.000 0.893 208 V CB 1.344 33.212 31.823 0.076 0.000 0.982 208 V HN 0.733 nan 8.190 nan 0.000 0.452 209 I N 7.159 127.692 120.570 -0.061 0.000 2.466 209 I HA 0.710 4.879 4.170 -0.003 0.000 0.289 209 I C -0.855 175.171 176.117 -0.152 0.000 1.026 209 I CA -0.517 60.693 61.300 -0.149 0.000 1.078 209 I CB 1.174 38.995 38.000 -0.298 0.000 1.249 209 I HN 0.744 nan 8.210 nan 0.000 0.429 210 I N 2.626 123.164 120.570 -0.053 0.000 3.102 210 I HA 0.533 4.702 4.170 -0.003 0.000 0.310 210 I C -1.438 174.821 176.117 0.238 0.000 1.246 210 I CA -0.912 60.442 61.300 0.090 0.000 0.979 210 I CB 2.325 40.268 38.000 -0.095 0.000 1.267 210 I HN 0.473 nan 8.210 nan 0.000 0.451 211 E N 3.945 124.325 120.200 0.300 0.000 2.167 211 E HA 0.363 4.711 4.350 -0.003 0.000 0.284 211 E C -2.457 174.299 176.600 0.260 0.000 1.016 211 E CA -1.771 54.754 56.400 0.209 0.000 0.817 211 E CB 0.952 30.724 29.700 0.121 0.000 1.080 211 E HN 0.372 nan 8.360 nan 0.000 0.397 212 P HA 0.023 nan 4.420 nan 0.000 0.276 212 P C 0.641 177.902 177.300 -0.066 0.000 1.243 212 P CA -0.024 63.161 63.100 0.143 0.000 0.768 212 P CB 0.649 32.411 31.700 0.104 0.000 0.856 213 I N 0.258 120.535 120.570 -0.490 0.000 4.270 213 I HA -0.267 3.901 4.170 -0.003 0.000 0.084 213 I C 0.328 176.083 176.117 -0.602 0.000 0.554 213 I CA 1.446 62.256 61.300 -0.817 0.000 1.128 213 I CB -2.024 35.763 38.000 -0.356 0.000 1.004 213 I HN 0.173 nan 8.210 nan 0.000 0.177 214 V N 3.406 123.198 119.914 -0.204 0.000 2.444 214 V HA 0.362 4.480 4.120 -0.003 0.000 0.294 214 V C 0.308 176.440 176.094 0.063 0.000 1.022 214 V CA -0.515 61.766 62.300 -0.032 0.000 0.850 214 V CB 1.698 33.549 31.823 0.046 0.000 0.992 214 V HN 0.222 nan 8.190 nan 0.000 0.426 215 Q N 3.078 122.951 119.800 0.121 0.000 2.390 215 Q HA 0.381 4.720 4.340 -0.003 0.000 0.249 215 Q C 1.013 177.052 176.000 0.065 0.000 0.996 215 Q CA -0.002 55.866 55.803 0.109 0.000 0.899 215 Q CB 1.872 30.688 28.738 0.130 0.000 1.216 215 Q HN 0.945 nan 8.270 nan 0.000 0.465 216 G N 1.772 110.601 108.800 0.049 0.000 2.688 216 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.211 216 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.211 216 G C 1.139 176.020 174.900 -0.032 0.000 1.399 216 G CA 0.666 45.829 45.100 0.106 0.000 0.901 216 G HN 0.652 nan 8.290 nan 0.000 0.555 217 A N 0.218 122.956 122.820 -0.136 0.000 2.076 217 A HA 0.142 4.460 4.320 -0.003 0.000 0.220 217 A C 2.411 179.822 177.584 -0.288 0.000 1.160 217 A CA 2.035 53.840 52.037 -0.386 0.000 0.653 217 A CB -0.769 17.670 19.000 -0.935 0.000 0.801 217 A HN 0.749 nan 8.150 nan 0.000 0.455 218 G N -2.162 106.561 108.800 -0.129 0.000 2.920 218 G HA2 0.371 4.329 3.960 -0.003 0.000 0.208 218 G HA3 0.371 4.329 3.960 -0.003 0.000 0.208 218 G C 0.839 175.714 174.900 -0.041 0.000 1.159 218 G CA 0.760 45.823 45.100 -0.061 0.000 0.784 218 G HN 1.500 nan 8.290 nan 0.000 0.535 219 G N -0.829 107.939 108.800 -0.054 0.000 3.290 219 G HA2 -0.065 3.893 3.960 -0.003 0.000 0.220 219 G HA3 -0.065 3.893 3.960 -0.003 0.000 0.220 219 G C 0.550 175.429 174.900 -0.035 0.000 0.940 219 G CA -0.071 45.011 45.100 -0.030 0.000 0.884 219 G HN 0.254 nan 8.290 nan 0.000 0.649 220 M N 0.255 119.823 119.600 -0.054 0.000 2.212 220 M HA -0.149 4.329 4.480 -0.003 0.000 0.193 220 M C 0.431 176.738 176.300 0.013 0.000 0.493 220 M CA 0.910 56.185 55.300 -0.041 0.000 0.427 220 M CB -1.975 30.532 32.600 -0.155 0.000 1.120 220 M HN 0.602 nan 8.290 nan 0.000 0.929 221 R N -0.001 120.523 120.500 0.040 0.000 2.457 221 R HA 0.772 5.110 4.340 -0.003 0.000 0.284 221 R C 0.166 176.514 176.300 0.079 0.000 1.024 221 R CA -0.436 55.700 56.100 0.060 0.000 1.025 221 R CB 1.108 31.447 30.300 0.065 0.000 1.063 221 R HN 0.372 nan 8.270 nan 0.000 0.493 222 M N 3.464 123.107 119.600 0.072 0.000 2.093 222 M HA 0.303 4.781 4.480 -0.003 0.000 0.297 222 M C -1.318 175.028 176.300 0.077 0.000 0.938 222 M CA -0.820 54.490 55.300 0.017 0.000 0.920 222 M CB 1.385 33.983 32.600 -0.003 0.000 1.517 222 M HN 0.556 nan 8.290 nan 0.000 0.427 223 Y N -0.838 119.486 120.300 0.039 0.000 2.621 223 Y HA 0.610 5.161 4.550 0.002 0.000 0.334 223 Y C -0.122 175.894 175.900 0.193 0.000 1.074 223 Y CA -1.333 56.833 58.100 0.109 0.000 1.149 223 Y CB 0.585 39.074 38.460 0.047 0.000 1.302 223 Y HN 0.513 nan 8.280 nan 0.000 0.501 224 H N 2.865 122.231 119.070 0.494 0.000 2.886 224 H HA 0.147 4.701 4.556 -0.002 0.000 0.329 224 H C -1.964 173.604 175.328 0.400 0.000 1.044 224 H CA -2.005 54.278 56.048 0.391 0.000 1.456 224 H CB 1.665 31.727 29.762 0.500 0.000 1.464 224 H HN 0.518 nan 8.280 nan 0.000 0.573 225 P HA -0.120 nan 4.420 nan 0.000 0.225 225 P C 1.212 178.708 177.300 0.326 0.000 1.148 225 P CA 0.909 64.189 63.100 0.298 0.000 0.779 225 P CB 0.376 32.153 31.700 0.127 0.000 0.780 226 E N -1.059 119.377 120.200 0.393 0.000 2.160 226 E HA -0.195 4.154 4.350 -0.003 0.000 0.195 226 E C 1.604 178.003 176.600 -0.334 0.000 0.991 226 E CA 1.270 57.481 56.400 -0.315 0.000 0.810 226 E CB -0.955 28.005 29.700 -1.233 0.000 0.742 226 E HN 0.264 nan 8.360 nan 0.000 0.466 227 W N 0.277 121.589 121.300 0.020 0.000 2.338 227 W HA -0.154 4.501 4.660 -0.009 0.000 0.304 227 W C 1.990 178.570 176.519 0.103 0.000 1.212 227 W CA 1.218 58.662 57.345 0.166 0.000 1.264 227 W CB -0.184 29.492 29.460 0.361 0.000 1.142 227 W HN 0.129 nan 8.180 nan 0.000 0.512 228 L N -0.161 121.309 121.223 0.413 0.000 2.072 228 L HA -0.186 4.153 4.340 -0.003 0.000 0.205 228 L C 2.310 179.247 176.870 0.112 0.000 1.079 228 L CA 1.276 56.271 54.840 0.259 0.000 0.752 228 L CB -0.875 41.327 42.059 0.239 0.000 0.906 228 L HN -0.069 nan 8.230 nan 0.000 0.436 229 K N -0.246 120.181 120.400 0.045 0.000 2.063 229 K HA -0.160 4.158 4.320 -0.003 0.000 0.208 229 K C 2.322 178.890 176.600 -0.054 0.000 1.048 229 K CA 1.179 57.449 56.287 -0.028 0.000 0.928 229 K CB -0.098 32.347 32.500 -0.090 0.000 0.713 229 K HN 0.208 nan 8.250 nan 0.000 0.442 230 R N 0.758 121.196 120.500 -0.103 0.000 2.066 230 R HA -0.027 4.311 4.340 -0.003 0.000 0.232 230 R C 2.335 178.617 176.300 -0.029 0.000 1.131 230 R CA 1.148 57.187 56.100 -0.102 0.000 0.955 230 R CB -0.718 29.466 30.300 -0.194 0.000 0.851 230 R HN 0.282 nan 8.270 nan 0.000 0.432 231 I N 0.740 121.307 120.570 -0.004 0.000 2.226 231 I HA -0.270 3.898 4.170 -0.003 0.000 0.245 231 I C 2.692 178.843 176.117 0.056 0.000 1.100 231 I CA 1.196 62.498 61.300 0.004 0.000 1.374 231 I CB -0.272 37.722 38.000 -0.009 0.000 1.057 231 I HN 0.039 nan 8.210 nan 0.000 0.413 232 R N 1.623 122.148 120.500 0.043 0.000 2.081 232 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 232 R C 2.065 178.386 176.300 0.036 0.000 1.131 232 R CA 1.651 57.773 56.100 0.037 0.000 0.960 232 R CB -0.184 30.130 30.300 0.024 0.000 0.856 232 R HN 0.035 nan 8.270 nan 0.000 0.436 233 K N 0.202 120.617 120.400 0.025 0.000 2.057 233 K HA 0.013 4.331 4.320 -0.003 0.000 0.206 233 K C 1.948 178.579 176.600 0.051 0.000 1.050 233 K CA 1.571 57.873 56.287 0.025 0.000 0.935 233 K CB -0.359 32.143 32.500 0.004 0.000 0.715 233 K HN 0.246 nan 8.250 nan 0.000 0.439 234 I N -0.119 120.498 120.570 0.077 0.000 2.252 234 I HA -0.346 3.822 4.170 -0.003 0.000 0.245 234 I C 2.076 178.265 176.117 0.120 0.000 1.102 234 I CA 0.946 62.320 61.300 0.123 0.000 1.385 234 I CB -0.307 37.823 38.000 0.216 0.000 1.064 234 I HN 0.103 nan 8.210 nan 0.000 0.414 235 C N 0.668 120.038 119.300 0.118 0.000 2.432 235 C HA -0.171 4.287 4.460 -0.003 0.000 0.277 235 C C 2.485 177.525 174.990 0.085 0.000 1.249 235 C CA 0.849 59.929 59.018 0.103 0.000 1.725 235 C CB -1.014 26.779 27.740 0.090 0.000 2.028 235 C HN 0.519 nan 8.230 nan 0.000 0.477 236 D N 0.141 120.580 120.400 0.065 0.000 2.123 236 D HA -0.143 4.495 4.640 -0.003 0.000 0.196 236 D C 2.308 178.645 176.300 0.062 0.000 0.992 236 D CA 1.110 55.143 54.000 0.055 0.000 0.833 236 D CB -0.490 40.332 40.800 0.037 0.000 0.954 236 D HN 0.457 nan 8.370 nan 0.000 0.455 237 R N 0.325 120.861 120.500 0.061 0.000 2.096 237 R HA -0.083 4.255 4.340 -0.003 0.000 0.235 237 R C 1.364 177.701 176.300 0.062 0.000 1.127 237 R CA 1.029 57.163 56.100 0.057 0.000 0.968 237 R CB 0.250 30.584 30.300 0.056 0.000 0.861 237 R HN 0.095 nan 8.270 nan 0.000 0.440 238 E N -1.295 118.948 120.200 0.072 0.000 2.472 238 E HA 0.091 4.439 4.350 -0.003 0.000 0.196 238 E C 0.797 177.451 176.600 0.090 0.000 1.033 238 E CA 0.709 57.147 56.400 0.063 0.000 0.886 238 E CB 1.024 30.753 29.700 0.048 0.000 0.944 238 E HN 0.529 nan 8.360 nan 0.000 0.492 239 G N 2.128 111.004 108.800 0.126 0.000 2.147 239 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.244 239 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.244 239 G C 0.253 175.350 174.900 0.328 0.000 1.005 239 G CA 0.244 45.471 45.100 0.211 0.000 0.713 239 G HN 0.247 nan 8.290 nan 0.000 0.515 240 I N 0.466 121.165 120.570 0.215 0.000 2.440 240 I HA 0.392 4.560 4.170 -0.003 0.000 0.294 240 I C 1.148 177.371 176.117 0.178 0.000 0.995 240 I CA -0.988 60.454 61.300 0.236 0.000 1.306 240 I CB 1.150 39.204 38.000 0.089 0.000 1.407 240 I HN -0.036 nan 8.210 nan 0.000 0.501 241 L N 5.726 127.060 121.223 0.184 0.000 2.397 241 L HA 0.226 4.564 4.340 -0.003 0.000 0.271 241 L C -0.412 176.469 176.870 0.019 0.000 1.148 241 L CA -0.432 54.416 54.840 0.015 0.000 0.825 241 L CB 0.737 42.746 42.059 -0.082 0.000 1.117 241 L HN 0.376 nan 8.230 nan 0.000 0.456 242 L N 5.055 126.268 121.223 -0.017 0.000 2.287 242 L HA 0.503 4.841 4.340 -0.003 0.000 0.287 242 L C -0.471 176.375 176.870 -0.039 0.000 1.022 242 L CA 0.074 54.909 54.840 -0.008 0.000 0.814 242 L CB 1.013 43.072 42.059 0.001 0.000 1.217 242 L HN 0.339 nan 8.230 nan 0.000 0.420 243 I N 5.420 125.969 120.570 -0.035 0.000 2.321 243 I HA 0.537 4.705 4.170 -0.003 0.000 0.291 243 I C 0.143 176.223 176.117 -0.061 0.000 0.998 243 I CA -0.446 60.815 61.300 -0.065 0.000 1.227 243 I CB 1.582 39.536 38.000 -0.077 0.000 1.368 243 I HN 0.790 nan 8.210 nan 0.000 0.466 244 A N 4.866 127.651 122.820 -0.059 0.000 2.249 244 A HA 0.328 4.646 4.320 -0.003 0.000 0.314 244 A C -0.516 177.049 177.584 -0.033 0.000 1.290 244 A CA -0.491 51.529 52.037 -0.028 0.000 0.893 244 A CB 0.420 19.403 19.000 -0.030 0.000 1.165 244 A HN 0.659 nan 8.150 nan 0.000 0.530 245 D N 2.676 123.086 120.400 0.017 0.000 2.441 245 D HA 0.144 4.782 4.640 -0.003 0.000 0.221 245 D C 0.181 176.486 176.300 0.008 0.000 1.156 245 D CA 0.130 54.149 54.000 0.032 0.000 0.896 245 D CB 0.514 41.418 40.800 0.174 0.000 1.028 245 D HN 0.577 nan 8.370 nan 0.000 0.509 246 E N 3.516 123.699 120.200 -0.029 0.000 2.499 246 E HA 0.106 4.455 4.350 -0.003 0.000 0.207 246 E C 1.509 178.074 176.600 -0.059 0.000 1.034 246 E CA -0.203 56.171 56.400 -0.043 0.000 1.098 246 E CB 0.555 30.245 29.700 -0.018 0.000 1.148 246 E HN 0.609 nan 8.360 nan 0.000 0.447 247 I N 0.846 121.377 120.570 -0.065 0.000 2.361 247 I HA -0.259 3.909 4.170 -0.003 0.000 0.251 247 I C 2.278 178.294 176.117 -0.169 0.000 1.133 247 I CA 1.235 62.501 61.300 -0.057 0.000 1.413 247 I CB 0.037 38.012 38.000 -0.042 0.000 1.073 247 I HN 0.136 nan 8.210 nan 0.000 0.424 248 A N 0.001 122.594 122.820 -0.378 0.000 1.973 248 A HA -0.053 4.265 4.320 -0.003 0.000 0.210 248 A C 2.281 179.514 177.584 -0.586 0.000 1.200 248 A CA 1.134 52.654 52.037 -0.861 0.000 0.707 248 A CB -0.670 17.398 19.000 -1.553 0.000 0.862 248 A HN 0.412 nan 8.150 nan 0.000 0.461 249 T N -2.235 112.129 114.554 -0.316 0.000 3.067 249 T HA 0.293 4.641 4.350 -0.003 0.000 0.261 249 T C 1.139 175.807 174.700 -0.053 0.000 1.110 249 T CA 0.483 62.516 62.100 -0.112 0.000 1.113 249 T CB -0.469 68.367 68.868 -0.054 0.000 0.917 249 T HN 0.421 nan 8.240 nan 0.000 0.499 250 G N 0.448 109.202 108.800 -0.077 0.000 2.614 250 G HA2 0.391 4.350 3.960 -0.003 0.000 0.239 250 G HA3 0.391 4.350 3.960 -0.003 0.000 0.239 250 G C -0.256 174.472 174.900 -0.287 0.000 1.240 250 G CA -0.798 44.153 45.100 -0.248 0.000 0.842 250 G HN 0.456 nan 8.290 nan 0.000 0.584 251 F N -0.717 118.918 119.950 -0.525 0.000 3.071 251 F HA -0.216 4.313 4.527 0.003 0.000 0.295 251 F C 1.775 177.260 175.800 -0.525 0.000 0.919 251 F CA 1.134 58.795 58.000 -0.566 0.000 1.050 251 F CB -1.442 37.376 39.000 -0.303 0.000 1.040 251 F HN 1.564 nan 8.300 nan 0.000 0.692 252 G N -0.892 107.560 108.800 -0.581 0.000 2.217 252 G HA2 -0.423 3.535 3.960 -0.003 0.000 0.246 252 G HA3 -0.423 3.535 3.960 -0.003 0.000 0.246 252 G C 0.878 175.712 174.900 -0.110 0.000 0.990 252 G CA 0.577 45.288 45.100 -0.648 0.000 0.627 252 G HN 0.575 nan 8.290 nan 0.000 0.522 253 R N 1.476 122.040 120.500 0.108 0.000 2.103 253 R HA -0.068 4.271 4.340 -0.003 0.000 0.242 253 R C 2.687 179.107 176.300 0.199 0.000 1.142 253 R CA 3.004 59.264 56.100 0.267 0.000 0.960 253 R CB -0.946 29.587 30.300 0.389 0.000 0.858 253 R HN 0.765 nan 8.270 nan 0.000 0.439 254 T N -3.965 110.695 114.554 0.176 0.000 3.129 254 T HA 0.307 4.655 4.350 -0.003 0.000 0.251 254 T C 1.228 176.080 174.700 0.253 0.000 1.117 254 T CA 0.389 62.618 62.100 0.214 0.000 1.034 254 T CB 0.403 69.430 68.868 0.264 0.000 0.968 254 T HN 0.431 nan 8.240 nan 0.000 0.526 255 G N 0.736 109.659 108.800 0.205 0.000 2.218 255 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.216 255 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.216 255 G C -0.081 174.968 174.900 0.248 0.000 0.994 255 G CA -0.196 45.035 45.100 0.219 0.000 0.637 255 G HN 0.641 nan 8.290 nan 0.000 0.505 256 K N -0.490 119.991 120.400 0.135 0.000 2.340 256 K HA 0.641 4.959 4.320 -0.003 0.000 0.244 256 K C 0.909 177.475 176.600 -0.058 0.000 0.973 256 K CA -0.871 55.450 56.287 0.058 0.000 0.828 256 K CB 2.258 34.575 32.500 -0.305 0.000 1.226 256 K HN 0.037 nan 8.250 nan 0.000 0.437 257 L N 1.237 122.408 121.223 -0.086 0.000 2.013 257 L HA -0.027 4.311 4.340 -0.003 0.000 0.212 257 L C -0.230 176.079 176.870 -0.936 0.000 1.073 257 L CA 1.997 56.478 54.840 -0.599 0.000 0.753 257 L CB -0.028 41.800 42.059 -0.386 0.000 0.890 257 L HN 0.429 nan 8.230 nan 0.000 0.432 258 F N -2.371 117.470 119.950 -0.181 0.000 2.556 258 F HA 0.519 5.033 4.527 -0.021 0.000 0.314 258 F C 1.019 176.752 175.800 -0.111 0.000 1.106 258 F CA -0.460 57.427 58.000 -0.190 0.000 0.911 258 F CB 1.151 40.030 39.000 -0.201 0.000 1.190 258 F HN -0.164 nan 8.300 nan 0.000 0.448 259 A N 0.555 123.445 122.820 0.118 0.000 2.076 259 A HA -0.153 4.165 4.320 -0.003 0.000 0.220 259 A C 1.949 179.636 177.584 0.172 0.000 1.160 259 A CA 1.713 53.862 52.037 0.187 0.000 0.653 259 A CB -1.161 17.935 19.000 0.160 0.000 0.801 259 A HN 0.902 nan 8.150 nan 0.000 0.455 260 C N -0.476 118.893 119.300 0.115 0.000 2.419 260 C HA -0.096 4.362 4.460 -0.003 0.000 0.281 260 C C 2.473 177.504 174.990 0.068 0.000 1.336 260 C CA 1.111 60.180 59.018 0.085 0.000 1.770 260 C CB -1.319 26.442 27.740 0.036 0.000 1.929 260 C HN 0.672 nan 8.230 nan 0.000 0.509 261 E N -0.520 119.699 120.200 0.031 0.000 2.153 261 E HA -0.190 4.158 4.350 -0.003 0.000 0.194 261 E C 1.764 178.338 176.600 -0.045 0.000 0.988 261 E CA 0.800 57.186 56.400 -0.023 0.000 0.811 261 E CB -0.220 29.444 29.700 -0.060 0.000 0.746 261 E HN 0.741 nan 8.360 nan 0.000 0.466 262 H N -0.480 118.613 119.070 0.038 0.000 2.492 262 H HA -0.082 4.495 4.556 0.035 0.000 0.296 262 H C 1.512 176.854 175.328 0.024 0.000 1.095 262 H CA 1.426 57.487 56.048 0.021 0.000 1.281 262 H CB 0.163 29.927 29.762 0.003 0.000 1.374 262 H HN 0.175 nan 8.280 nan 0.000 0.545 263 A N -0.054 122.847 122.820 0.135 0.000 2.431 263 A HA 0.136 4.454 4.320 -0.003 0.000 0.239 263 A C 0.528 178.142 177.584 0.049 0.000 1.230 263 A CA -0.103 51.988 52.037 0.091 0.000 0.928 263 A CB 0.431 19.495 19.000 0.106 0.000 1.006 263 A HN 0.319 nan 8.150 nan 0.000 0.520 264 E N -1.137 119.086 120.200 0.039 0.000 2.252 264 E HA -0.216 4.132 4.350 -0.003 0.000 0.218 264 E C -0.762 175.848 176.600 0.017 0.000 1.253 264 E CA 0.541 56.954 56.400 0.021 0.000 0.705 264 E CB -1.321 28.387 29.700 0.014 0.000 1.172 264 E HN 0.548 nan 8.360 nan 0.000 0.369 265 I N 0.029 120.612 120.570 0.021 0.000 2.740 265 I HA 0.612 4.780 4.170 -0.003 0.000 0.303 265 I C -0.471 175.645 176.117 -0.003 0.000 1.044 265 I CA -0.465 60.844 61.300 0.014 0.000 1.064 265 I CB 1.928 39.946 38.000 0.030 0.000 1.249 265 I HN 0.138 nan 8.210 nan 0.000 0.433 266 A N 6.691 129.501 122.820 -0.017 0.000 2.343 266 A HA 0.894 5.212 4.320 -0.003 0.000 0.316 266 A C -2.698 174.858 177.584 -0.046 0.000 1.104 266 A CA -1.379 50.633 52.037 -0.043 0.000 0.768 266 A CB 0.743 19.713 19.000 -0.049 0.000 1.213 266 A HN 0.411 nan 8.150 nan 0.000 0.456 267 P HA 0.297 nan 4.420 nan 0.000 0.279 267 P C -0.373 176.873 177.300 -0.090 0.000 1.276 267 P CA -0.248 62.812 63.100 -0.066 0.000 0.801 267 P CB 1.124 32.778 31.700 -0.076 0.000 1.127 268 D N -0.486 119.854 120.400 -0.099 0.000 2.249 268 D HA 0.117 4.755 4.640 -0.003 0.000 0.205 268 D C 0.548 176.753 176.300 -0.159 0.000 0.962 268 D CA 1.205 55.122 54.000 -0.138 0.000 0.860 268 D CB 0.454 41.150 40.800 -0.174 0.000 0.955 268 D HN 0.313 nan 8.370 nan 0.000 0.505 269 I N 1.117 121.602 120.570 -0.141 0.000 2.569 269 I HA 0.240 4.408 4.170 -0.003 0.000 0.290 269 I C -1.294 174.744 176.117 -0.132 0.000 1.088 269 I CA -0.904 60.307 61.300 -0.148 0.000 1.047 269 I CB 2.935 40.844 38.000 -0.153 0.000 1.237 269 I HN -0.230 nan 8.210 nan 0.000 0.421 270 L N 6.834 127.972 121.223 -0.141 0.000 2.381 270 L HA 0.634 4.972 4.340 -0.003 0.000 0.274 270 L C -1.064 175.733 176.870 -0.121 0.000 0.988 270 L CA -0.053 54.698 54.840 -0.149 0.000 0.824 270 L CB 1.365 43.293 42.059 -0.220 0.000 1.263 270 L HN 0.667 nan 8.230 nan 0.000 0.410 271 C N 5.569 124.813 119.300 -0.094 0.000 2.329 271 C HA 0.752 5.210 4.460 -0.003 0.000 0.329 271 C C -0.118 174.854 174.990 -0.030 0.000 1.275 271 C CA -0.908 58.076 59.018 -0.056 0.000 1.726 271 C CB 0.403 28.112 27.740 -0.052 0.000 2.291 271 C HN 0.725 nan 8.230 nan 0.000 0.514 272 L N 2.585 123.821 121.223 0.022 0.000 2.371 272 L HA 0.953 5.292 4.340 -0.003 0.000 0.262 272 L C 0.348 177.301 176.870 0.137 0.000 1.006 272 L CA -0.093 54.810 54.840 0.105 0.000 0.818 272 L CB 2.166 44.337 42.059 0.186 0.000 1.354 272 L HN 0.903 nan 8.230 nan 0.000 0.415 276 L N 1.535 122.574 121.223 -0.306 0.000 2.051 276 L HA -0.120 4.218 4.340 -0.003 0.000 0.214 276 L C 2.179 178.834 176.870 -0.359 0.000 1.076 276 L CA 3.402 57.936 54.840 -0.509 0.000 0.758 276 L CB -0.541 41.459 42.059 -0.098 0.000 0.890 276 L HN 0.652 nan 8.230 nan 0.000 0.433 277 T N -3.814 110.624 114.554 -0.192 0.000 3.163 277 T HA 0.400 4.748 4.350 -0.003 0.000 0.252 277 T C 1.259 175.889 174.700 -0.116 0.000 1.056 277 T CA 0.189 62.212 62.100 -0.130 0.000 0.947 277 T CB -0.347 68.478 68.868 -0.072 0.000 1.016 277 T HN 0.723 nan 8.240 nan 0.000 0.554 278 G N 1.020 109.724 108.800 -0.159 0.000 2.160 278 G HA2 0.069 4.027 3.960 -0.003 0.000 0.251 278 G HA3 0.069 4.027 3.960 -0.003 0.000 0.251 278 G C 0.970 175.784 174.900 -0.143 0.000 1.008 278 G CA 0.135 45.157 45.100 -0.130 0.000 0.724 278 G HN 1.799 nan 8.290 nan 0.000 0.514 279 G N -1.381 107.354 108.800 -0.108 0.000 2.273 279 G HA2 -0.022 3.936 3.960 -0.003 0.000 0.280 279 G HA3 -0.022 3.936 3.960 -0.003 0.000 0.280 279 G C 1.202 176.078 174.900 -0.040 0.000 1.047 279 G CA 1.760 46.824 45.100 -0.061 0.000 0.869 279 G HN 2.158 nan 8.290 nan 0.000 0.502 280 T N -3.293 111.240 114.554 -0.035 0.000 3.039 280 T HA 0.531 4.880 4.350 -0.003 0.000 0.250 280 T C 1.058 175.756 174.700 -0.003 0.000 1.052 280 T CA 1.417 63.509 62.100 -0.013 0.000 1.125 280 T CB 0.074 68.929 68.868 -0.022 0.000 0.908 280 T HN 1.616 nan 8.240 nan 0.000 0.473 281 M N -0.782 118.812 119.600 -0.009 0.000 2.956 281 M HA 0.473 4.951 4.480 -0.003 0.000 0.272 281 M C -1.328 174.966 176.300 -0.009 0.000 1.132 281 M CA -0.906 54.387 55.300 -0.012 0.000 0.805 281 M CB 1.528 34.110 32.600 -0.031 0.000 1.639 281 M HN -0.177 nan 8.290 nan 0.000 0.520 282 T N 1.499 116.046 114.554 -0.012 0.000 2.907 282 T HA 0.686 5.034 4.350 -0.003 0.000 0.298 282 T C -1.176 173.519 174.700 -0.008 0.000 1.017 282 T CA -0.098 62.003 62.100 0.001 0.000 1.118 282 T CB 0.350 69.222 68.868 0.007 0.000 0.948 282 T HN 0.613 nan 8.240 nan 0.000 0.531 283 L N 3.810 125.038 121.223 0.009 0.000 2.724 283 L HA 0.655 4.994 4.340 -0.003 0.000 0.258 283 L C -1.081 175.811 176.870 0.036 0.000 0.967 283 L CA -0.193 54.654 54.840 0.012 0.000 0.891 283 L CB 1.995 44.051 42.059 -0.005 0.000 1.456 283 L HN 0.803 nan 8.230 nan 0.000 0.416 284 S N 2.049 117.778 115.700 0.049 0.000 2.651 284 S HA 1.056 5.525 4.470 -0.003 0.000 0.279 284 S C -1.156 173.492 174.600 0.079 0.000 1.148 284 S CA -0.156 58.086 58.200 0.070 0.000 0.837 284 S CB 1.915 65.157 63.200 0.070 0.000 1.138 284 S HN 1.671 nan 8.310 nan 0.000 0.478 285 A N 0.632 123.506 122.820 0.091 0.000 2.520 285 A HA 0.783 5.102 4.320 -0.003 0.000 0.298 285 A C -0.779 176.846 177.584 0.068 0.000 1.051 285 A CA -0.707 51.385 52.037 0.092 0.000 0.690 285 A CB 1.662 20.716 19.000 0.089 0.000 1.281 285 A HN 0.821 nan 8.150 nan 0.000 0.402 286 T N 2.537 117.140 114.554 0.082 0.000 2.815 286 T HA 0.565 4.913 4.350 -0.003 0.000 0.289 286 T C -0.722 173.972 174.700 -0.010 0.000 1.000 286 T CA -0.108 61.995 62.100 0.006 0.000 0.958 286 T CB 0.415 69.261 68.868 -0.035 0.000 0.944 286 T HN 0.416 nan 8.240 nan 0.000 0.442 287 L N 2.564 123.749 121.223 -0.062 0.000 2.334 287 L HA 0.836 5.174 4.340 -0.003 0.000 0.275 287 L C 0.659 177.458 176.870 -0.119 0.000 1.036 287 L CA -0.169 54.625 54.840 -0.077 0.000 0.807 287 L CB 2.011 44.012 42.059 -0.096 0.000 1.231 287 L HN 0.619 nan 8.230 nan 0.000 0.438 288 T N -0.855 113.628 114.554 -0.119 0.000 2.681 288 T HA 0.605 4.953 4.350 -0.003 0.000 0.296 288 T C -0.603 174.023 174.700 -0.123 0.000 1.157 288 T CA -0.094 61.917 62.100 -0.148 0.000 1.025 288 T CB 1.357 70.106 68.868 -0.199 0.000 1.441 288 T HN 0.759 nan 8.240 nan 0.000 0.504 289 T N -0.186 114.287 114.554 -0.136 0.000 2.902 289 T HA 0.448 4.796 4.350 -0.003 0.000 0.280 289 T C 1.194 175.842 174.700 -0.086 0.000 0.992 289 T CA -0.527 61.510 62.100 -0.105 0.000 1.015 289 T CB 1.129 69.929 68.868 -0.114 0.000 1.044 289 T HN 0.605 nan 8.240 nan 0.000 0.520 290 R N 0.429 120.894 120.500 -0.058 0.000 2.081 290 R HA -0.111 4.227 4.340 -0.003 0.000 0.235 290 R C 2.365 178.646 176.300 -0.030 0.000 1.131 290 R CA 1.956 58.033 56.100 -0.038 0.000 0.960 290 R CB -0.650 29.635 30.300 -0.026 0.000 0.856 290 R HN 0.911 nan 8.270 nan 0.000 0.436 291 E N -0.454 119.725 120.200 -0.034 0.000 2.085 291 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 291 E C 1.638 178.261 176.600 0.038 0.000 0.994 291 E CA 1.935 58.335 56.400 -0.000 0.000 0.801 291 E CB -0.277 29.419 29.700 -0.006 0.000 0.743 291 E HN 0.183 nan 8.360 nan 0.000 0.453 292 V N 0.816 120.690 119.914 -0.066 0.000 2.323 292 V HA -0.162 3.957 4.120 -0.003 0.000 0.244 292 V C 2.455 178.539 176.094 -0.017 0.000 1.041 292 V CA 1.761 64.007 62.300 -0.091 0.000 1.025 292 V CB -0.961 30.677 31.823 -0.310 0.000 0.656 292 V HN 0.506 nan 8.190 nan 0.000 0.451 293 A N -0.391 122.393 122.820 -0.060 0.000 1.902 293 A HA -0.238 4.080 4.320 -0.003 0.000 0.217 293 A C 2.169 179.755 177.584 0.002 0.000 1.181 293 A CA 1.946 53.957 52.037 -0.044 0.000 0.623 293 A CB -0.452 18.523 19.000 -0.043 0.000 0.818 293 A HN 0.629 nan 8.150 nan 0.000 0.443 294 E N -0.975 119.227 120.200 0.004 0.000 2.046 294 E HA -0.108 4.240 4.350 -0.003 0.000 0.190 294 E C 2.121 178.724 176.600 0.006 0.000 0.982 294 E CA 1.435 57.840 56.400 0.008 0.000 0.800 294 E CB -0.344 29.356 29.700 0.000 0.000 0.756 294 E HN 0.569 nan 8.360 nan 0.000 0.449 295 T N 1.728 116.287 114.554 0.008 0.000 2.665 295 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 295 T C 1.983 176.665 174.700 -0.030 0.000 1.035 295 T CA 1.149 63.226 62.100 -0.038 0.000 1.151 295 T CB -0.269 68.553 68.868 -0.077 0.000 0.862 295 T HN 0.107 nan 8.240 nan 0.000 0.438 296 I N 0.812 121.396 120.570 0.024 0.000 2.163 296 I HA -0.182 3.986 4.170 -0.003 0.000 0.243 296 I C 2.653 178.805 176.117 0.058 0.000 1.085 296 I CA 1.101 62.433 61.300 0.054 0.000 1.347 296 I CB -0.296 37.764 38.000 0.100 0.000 1.044 296 I HN 0.166 nan 8.210 nan 0.000 0.408 297 S N 0.594 116.328 115.700 0.056 0.000 2.447 297 S HA -0.084 4.385 4.470 -0.003 0.000 0.233 297 S C 1.474 176.091 174.600 0.027 0.000 1.006 297 S CA 0.876 59.108 58.200 0.054 0.000 0.957 297 S CB -0.266 62.966 63.200 0.053 0.000 0.773 297 S HN 0.425 nan 8.310 nan 0.000 0.507 298 N N 1.145 119.850 118.700 0.009 0.000 2.398 298 N HA 0.129 4.867 4.740 -0.003 0.000 0.188 298 N C 0.814 176.317 175.510 -0.011 0.000 1.122 298 N CA 0.112 53.159 53.050 -0.005 0.000 0.866 298 N CB -0.047 38.430 38.487 -0.017 0.000 0.970 298 N HN 0.356 nan 8.380 nan 0.000 0.462 299 G N 0.394 109.190 108.800 -0.007 0.000 2.535 299 G HA2 0.094 4.052 3.960 -0.003 0.000 0.282 299 G HA3 0.094 4.052 3.960 -0.003 0.000 0.282 299 G C 0.710 175.612 174.900 0.004 0.000 1.350 299 G CA -0.315 44.781 45.100 -0.008 0.000 1.039 299 G HN 0.087 nan 8.290 nan 0.000 0.509 300 E N -0.448 119.754 120.200 0.004 0.000 2.153 300 E HA -0.095 4.253 4.350 -0.003 0.000 0.194 300 E C 2.579 179.184 176.600 0.009 0.000 0.988 300 E CA 1.040 57.443 56.400 0.005 0.000 0.811 300 E CB -0.078 29.625 29.700 0.004 0.000 0.746 300 E HN 0.408 nan 8.360 nan 0.000 0.466 301 A N 0.507 123.336 122.820 0.015 0.000 2.066 301 A HA 0.137 4.455 4.320 -0.003 0.000 0.218 301 A C 2.029 179.625 177.584 0.021 0.000 1.157 301 A CA 0.957 53.003 52.037 0.015 0.000 0.670 301 A CB -0.589 18.423 19.000 0.019 0.000 0.804 301 A HN 0.353 nan 8.150 nan 0.000 0.453 302 G N -1.823 106.993 108.800 0.026 0.000 2.166 302 G HA2 -0.299 3.660 3.960 -0.003 0.000 0.260 302 G HA3 -0.299 3.660 3.960 -0.003 0.000 0.260 302 G C 0.512 175.440 174.900 0.047 0.000 0.986 302 G CA 0.868 45.985 45.100 0.029 0.000 0.683 302 G HN 2.149 nan 8.290 nan 0.000 0.527 303 C N -3.486 115.855 119.300 0.068 0.000 3.231 303 C HA 0.669 5.127 4.460 -0.003 0.000 0.343 303 C C -0.335 174.756 174.990 0.169 0.000 1.349 303 C CA -1.518 57.567 59.018 0.111 0.000 1.209 303 C CB 0.684 28.478 27.740 0.089 0.000 1.475 303 C HN 1.284 nan 8.230 nan 0.000 0.460 304 F N 2.918 122.910 119.950 0.069 0.000 2.445 304 F HA 0.608 5.134 4.527 -0.001 0.000 0.359 304 F C 0.667 176.523 175.800 0.094 0.000 1.101 304 F CA -1.137 56.901 58.000 0.063 0.000 1.177 304 F CB 0.902 39.937 39.000 0.058 0.000 1.110 304 F HN 0.591 nan 8.300 nan 0.000 0.522 305 M N 7.485 126.786 119.600 -0.499 0.000 3.596 305 M HA 0.123 4.601 4.480 -0.003 0.000 0.219 305 M C -1.014 174.967 176.300 -0.533 0.000 1.471 305 M CA 0.551 55.618 55.300 -0.388 0.000 1.644 305 M CB -1.720 30.747 32.600 -0.222 0.000 1.083 305 M HN 0.725 nan 8.290 nan 0.000 0.579 306 H N -1.124 117.617 119.070 -0.548 0.000 3.079 306 H HA 0.600 5.155 4.556 -0.002 0.000 0.356 306 H C -0.542 174.904 175.328 0.198 0.000 1.221 306 H CA -0.334 55.544 56.048 -0.282 0.000 1.185 306 H CB 1.898 31.277 29.762 -0.638 0.000 1.882 306 H HN 0.525 nan 8.280 nan 0.000 0.543 307 G N 3.888 112.929 108.800 0.402 0.000 3.288 307 G HA2 0.178 4.136 3.960 -0.003 0.000 0.285 307 G HA3 0.178 4.136 3.960 -0.003 0.000 0.285 307 G C -3.124 171.917 174.900 0.235 0.000 3.680 307 G CA -0.848 44.471 45.100 0.364 0.000 0.508 307 G HN 0.386 nan 8.290 nan 0.000 0.300 308 P HA 0.298 nan 4.420 nan 0.000 0.271 308 P C 1.394 178.768 177.300 0.123 0.000 1.218 308 P CA -0.166 63.058 63.100 0.207 0.000 0.780 308 P CB 1.001 32.860 31.700 0.263 0.000 0.901 309 T N 0.782 115.373 114.554 0.062 0.000 2.653 309 T HA -0.170 4.178 4.350 -0.003 0.000 0.268 309 T C 0.877 175.464 174.700 -0.189 0.000 1.035 309 T CA 1.682 63.726 62.100 -0.094 0.000 1.154 309 T CB -0.705 68.041 68.868 -0.204 0.000 0.862 309 T HN 0.372 nan 8.240 nan 0.000 0.441 310 F N 0.705 120.664 119.950 0.015 0.000 2.663 310 F HA 0.417 4.942 4.527 -0.003 0.000 0.299 310 F C 0.771 176.584 175.800 0.022 0.000 1.143 310 F CA -0.640 57.322 58.000 -0.063 0.000 1.387 310 F CB -0.588 38.271 39.000 -0.235 0.000 1.019 310 F HN 0.111 nan 8.300 nan 0.000 0.523 311 M N 0.453 120.131 119.600 0.130 0.000 2.261 311 M HA 0.188 4.666 4.480 -0.003 0.000 0.350 311 M C 1.343 177.477 176.300 -0.276 0.000 1.343 311 M CA 1.328 56.605 55.300 -0.038 0.000 1.003 311 M CB 0.176 32.760 32.600 -0.027 0.000 1.848 311 M HN 0.503 nan 8.290 nan 0.000 0.456 312 G N 3.435 111.955 108.800 -0.466 0.000 2.153 312 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.252 312 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.252 312 G C -0.003 174.809 174.900 -0.146 0.000 0.994 312 G CA 0.578 45.248 45.100 -0.716 0.000 0.698 312 G HN 1.020 nan 8.290 nan 0.000 0.521 313 N N 0.980 119.710 118.700 0.050 0.000 2.160 313 N HA 0.135 4.873 4.740 -0.003 0.000 0.283 313 N C -0.199 175.359 175.510 0.079 0.000 1.363 313 N CA -0.104 53.073 53.050 0.212 0.000 0.848 313 N CB 0.606 39.177 38.487 0.140 0.000 1.127 313 N HN 0.162 nan 8.380 nan 0.000 0.493 314 P HA -0.213 nan 4.420 nan 0.000 0.216 314 P C 1.462 178.733 177.300 -0.047 0.000 1.154 314 P CA 0.762 63.748 63.100 -0.190 0.000 0.865 314 P CB 0.099 31.569 31.700 -0.384 0.000 0.789 315 L N -0.309 120.908 121.223 -0.011 0.000 1.994 315 L HA -0.110 4.228 4.340 -0.003 0.000 0.208 315 L C 2.258 179.120 176.870 -0.012 0.000 1.071 315 L CA 2.300 57.134 54.840 -0.010 0.000 0.745 315 L CB -1.628 40.429 42.059 -0.004 0.000 0.892 315 L HN -0.105 nan 8.230 nan 0.000 0.431 316 A N -1.452 121.361 122.820 -0.011 0.000 1.933 316 A HA -0.223 4.095 4.320 -0.003 0.000 0.218 316 A C 2.390 179.965 177.584 -0.015 0.000 1.175 316 A CA 1.751 53.776 52.037 -0.020 0.000 0.628 316 A CB -1.487 17.499 19.000 -0.024 0.000 0.814 316 A HN 0.647 nan 8.150 nan 0.000 0.444 317 C N -1.074 118.227 119.300 0.002 0.000 2.425 317 C HA 0.053 4.511 4.460 -0.003 0.000 0.277 317 C C 3.296 178.291 174.990 0.008 0.000 1.280 317 C CA 0.797 59.823 59.018 0.014 0.000 1.744 317 C CB -1.290 26.487 27.740 0.061 0.000 1.989 317 C HN 0.703 nan 8.230 nan 0.000 0.491 318 A N 0.336 123.159 122.820 0.005 0.000 1.930 318 A HA 0.137 4.455 4.320 -0.003 0.000 0.217 318 A C 2.346 179.919 177.584 -0.019 0.000 1.175 318 A CA 1.855 53.891 52.037 -0.001 0.000 0.627 318 A CB -0.777 18.221 19.000 -0.003 0.000 0.815 318 A HN 0.548 nan 8.150 nan 0.000 0.443 319 A N 0.027 122.831 122.820 -0.027 0.000 1.877 319 A HA 0.157 4.475 4.320 -0.003 0.000 0.216 319 A C 2.507 180.053 177.584 -0.063 0.000 1.186 319 A CA 2.086 54.097 52.037 -0.042 0.000 0.620 319 A CB -1.031 17.945 19.000 -0.040 0.000 0.822 319 A HN 1.030 nan 8.150 nan 0.000 0.443 320 A N 0.124 122.906 122.820 -0.062 0.000 1.933 320 A HA -0.188 4.130 4.320 -0.003 0.000 0.218 320 A C 1.937 179.474 177.584 -0.078 0.000 1.175 320 A CA 1.763 53.744 52.037 -0.092 0.000 0.628 320 A CB -0.637 18.316 19.000 -0.079 0.000 0.814 320 A HN 0.539 nan 8.150 nan 0.000 0.444 321 N N 0.593 119.269 118.700 -0.040 0.000 2.069 321 N HA -0.141 4.597 4.740 -0.003 0.000 0.191 321 N C 1.904 177.388 175.510 -0.042 0.000 1.031 321 N CA 1.709 54.745 53.050 -0.023 0.000 0.852 321 N CB -0.608 37.879 38.487 0.000 0.000 1.018 321 N HN 0.469 nan 8.380 nan 0.000 0.423 322 A N 0.139 122.924 122.820 -0.058 0.000 1.902 322 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 322 A C 2.469 179.959 177.584 -0.158 0.000 1.181 322 A CA 1.946 53.932 52.037 -0.086 0.000 0.623 322 A CB -0.903 18.049 19.000 -0.079 0.000 0.818 322 A HN 0.336 nan 8.150 nan 0.000 0.443 323 S N -0.438 115.167 115.700 -0.158 0.000 2.368 323 S HA -0.094 4.374 4.470 -0.003 0.000 0.225 323 S C 1.930 176.475 174.600 -0.091 0.000 1.030 323 S CA 1.441 59.545 58.200 -0.160 0.000 0.999 323 S CB -0.484 62.679 63.200 -0.062 0.000 0.844 323 S HN 0.489 nan 8.310 nan 0.000 0.459 324 L N 0.978 122.149 121.223 -0.088 0.000 2.093 324 L HA -0.022 4.316 4.340 -0.003 0.000 0.208 324 L C 2.934 179.807 176.870 0.005 0.000 1.085 324 L CA 1.100 55.921 54.840 -0.032 0.000 0.755 324 L CB -0.684 41.373 42.059 -0.004 0.000 0.904 324 L HN 0.414 nan 8.230 nan 0.000 0.435 325 A N 0.294 123.100 122.820 -0.023 0.000 1.972 325 A HA -0.147 4.171 4.320 -0.003 0.000 0.219 325 A C 2.194 179.773 177.584 -0.008 0.000 1.169 325 A CA 1.311 53.345 52.037 -0.005 0.000 0.635 325 A CB -0.549 18.440 19.000 -0.018 0.000 0.810 325 A HN 0.364 nan 8.150 nan 0.000 0.446 326 I N -0.456 120.064 120.570 -0.083 0.000 2.252 326 I HA -0.227 3.942 4.170 -0.003 0.000 0.245 326 I C 2.240 178.414 176.117 0.096 0.000 1.102 326 I CA 0.985 62.233 61.300 -0.086 0.000 1.385 326 I CB -0.298 37.439 38.000 -0.438 0.000 1.064 326 I HN 0.268 nan 8.210 nan 0.000 0.414 327 L N 0.298 121.608 121.223 0.145 0.000 2.131 327 L HA -0.189 4.149 4.340 -0.003 0.000 0.210 327 L C 2.378 179.436 176.870 0.315 0.000 1.092 327 L CA 1.236 56.240 54.840 0.273 0.000 0.759 327 L CB -0.586 41.527 42.059 0.091 0.000 0.903 327 L HN 0.267 nan 8.230 nan 0.000 0.435 328 E N -0.006 120.305 120.200 0.185 0.000 2.160 328 E HA -0.235 4.114 4.350 -0.003 0.000 0.195 328 E C 2.268 178.960 176.600 0.152 0.000 0.991 328 E CA 1.499 57.996 56.400 0.162 0.000 0.810 328 E CB -0.044 29.717 29.700 0.102 0.000 0.742 328 E HN 0.540 nan 8.360 nan 0.000 0.466 329 S N -0.722 115.063 115.700 0.143 0.000 2.419 329 S HA -0.098 4.370 4.470 -0.003 0.000 0.233 329 S C 1.837 176.484 174.600 0.077 0.000 1.016 329 S CA 1.035 59.295 58.200 0.100 0.000 0.974 329 S CB -0.212 63.044 63.200 0.093 0.000 0.786 329 S HN 0.437 nan 8.310 nan 0.000 0.492 330 G N 1.001 109.878 108.800 0.129 0.000 2.179 330 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.260 330 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.260 330 G C 0.420 175.151 174.900 -0.283 0.000 0.977 330 G CA 0.496 45.539 45.100 -0.096 0.000 0.641 330 G HN 0.531 nan 8.290 nan 0.000 0.533 331 D N 0.171 120.539 120.400 -0.054 0.000 2.182 331 D HA -0.100 4.539 4.640 -0.003 0.000 0.201 331 D C 2.311 178.571 176.300 -0.066 0.000 0.986 331 D CA 1.444 55.418 54.000 -0.044 0.000 0.847 331 D CB -0.482 40.361 40.800 0.072 0.000 0.942 331 D HN 0.854 nan 8.370 nan 0.000 0.467 332 W N 1.713 123.038 121.300 0.041 0.000 2.331 332 W HA -0.222 4.418 4.660 -0.033 0.000 0.291 332 W C 1.405 177.840 176.519 -0.140 0.000 1.214 332 W CA 0.667 57.995 57.345 -0.028 0.000 1.228 332 W CB -1.023 28.457 29.460 0.033 0.000 1.135 332 W HN 0.096 nan 8.180 nan 0.000 0.537 333 Q N 0.860 119.957 119.800 -1.172 0.000 2.030 333 Q HA -0.300 4.038 4.340 -0.003 0.000 0.204 333 Q C 2.292 178.032 176.000 -0.434 0.000 0.986 333 Q CA 2.311 57.449 55.803 -1.108 0.000 0.843 333 Q CB -0.641 27.421 28.738 -1.127 0.000 0.904 333 Q HN 0.235 nan 8.270 nan 0.000 0.420 334 Q N 0.753 120.366 119.800 -0.311 0.000 2.230 334 Q HA -0.107 4.231 4.340 -0.003 0.000 0.202 334 Q C 1.814 177.756 176.000 -0.096 0.000 0.963 334 Q CA 1.337 57.041 55.803 -0.164 0.000 0.866 334 Q CB 0.169 28.832 28.738 -0.125 0.000 0.931 334 Q HN 0.362 nan 8.270 nan 0.000 0.452 335 Q N -1.176 118.579 119.800 -0.075 0.000 2.084 335 Q HA -0.104 4.234 4.340 -0.003 0.000 0.202 335 Q C 1.960 177.942 176.000 -0.030 0.000 0.978 335 Q CA 1.644 57.441 55.803 -0.009 0.000 0.844 335 Q CB 0.107 28.887 28.738 0.070 0.000 0.898 335 Q HN 0.249 nan 8.270 nan 0.000 0.426 336 V N 0.618 120.478 119.914 -0.090 0.000 2.453 336 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 336 V C 2.196 178.272 176.094 -0.030 0.000 1.048 336 V CA 1.600 63.849 62.300 -0.086 0.000 1.049 336 V CB -0.827 30.927 31.823 -0.116 0.000 0.672 336 V HN 0.375 nan 8.190 nan 0.000 0.457 337 A N 0.070 122.861 122.820 -0.047 0.000 1.908 337 A HA -0.257 4.061 4.320 -0.003 0.000 0.218 337 A C 1.979 179.554 177.584 -0.016 0.000 1.181 337 A CA 2.124 54.143 52.037 -0.031 0.000 0.627 337 A CB -0.577 18.389 19.000 -0.057 0.000 0.818 337 A HN 0.541 nan 8.150 nan 0.000 0.445 338 D N -0.123 120.266 120.400 -0.018 0.000 2.149 338 D HA -0.067 4.571 4.640 -0.003 0.000 0.201 338 D C 1.845 178.151 176.300 0.010 0.000 0.972 338 D CA 0.958 54.955 54.000 -0.004 0.000 0.835 338 D CB -0.345 40.454 40.800 -0.003 0.000 0.966 338 D HN 0.517 nan 8.370 nan 0.000 0.476 339 I N 1.046 121.626 120.570 0.017 0.000 2.286 339 I HA -0.237 3.931 4.170 -0.003 0.000 0.248 339 I C 2.459 178.593 176.117 0.028 0.000 1.115 339 I CA 1.054 62.373 61.300 0.031 0.000 1.392 339 I CB -0.121 37.908 38.000 0.050 0.000 1.065 339 I HN 0.009 nan 8.210 nan 0.000 0.418 340 E N 0.768 120.982 120.200 0.024 0.000 2.051 340 E HA -0.197 4.152 4.350 -0.003 0.000 0.192 340 E C 2.323 178.935 176.600 0.021 0.000 0.991 340 E CA 1.538 57.954 56.400 0.027 0.000 0.799 340 E CB 0.145 29.861 29.700 0.027 0.000 0.748 340 E HN 0.256 nan 8.360 nan 0.000 0.449 341 V N 1.100 121.023 119.914 0.015 0.000 2.295 341 V HA -0.292 3.827 4.120 -0.003 0.000 0.246 341 V C 2.588 178.692 176.094 0.015 0.000 1.049 341 V CA 2.290 64.597 62.300 0.013 0.000 1.024 341 V CB -0.648 31.180 31.823 0.008 0.000 0.648 341 V HN 0.388 nan 8.190 nan 0.000 0.447 342 Q N -0.546 119.264 119.800 0.016 0.000 2.124 342 Q HA -0.180 4.159 4.340 -0.003 0.000 0.202 342 Q C 2.259 178.271 176.000 0.020 0.000 0.977 342 Q CA 1.648 57.461 55.803 0.017 0.000 0.850 342 Q CB -0.127 28.622 28.738 0.018 0.000 0.901 342 Q HN 0.612 nan 8.270 nan 0.000 0.429 343 L N -0.063 121.174 121.223 0.023 0.000 2.017 343 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 343 L C 2.705 179.590 176.870 0.026 0.000 1.073 343 L CA 1.323 56.178 54.840 0.025 0.000 0.745 343 L CB -0.377 41.700 42.059 0.029 0.000 0.894 343 L HN 0.206 nan 8.230 nan 0.000 0.432 344 R N -0.084 120.431 120.500 0.024 0.000 2.073 344 R HA -0.167 4.171 4.340 -0.003 0.000 0.234 344 R C 2.208 178.522 176.300 0.022 0.000 1.134 344 R CA 1.548 57.662 56.100 0.023 0.000 0.952 344 R CB -0.319 29.993 30.300 0.020 0.000 0.850 344 R HN 0.466 nan 8.270 nan 0.000 0.433 345 E N 0.621 120.833 120.200 0.020 0.000 2.051 345 E HA -0.232 4.116 4.350 -0.003 0.000 0.192 345 E C 2.089 178.702 176.600 0.022 0.000 0.991 345 E CA 1.323 57.735 56.400 0.019 0.000 0.799 345 E CB -0.014 29.695 29.700 0.016 0.000 0.748 345 E HN 0.453 nan 8.360 nan 0.000 0.449 346 Q N -0.085 119.729 119.800 0.023 0.000 2.331 346 Q HA 0.052 4.390 4.340 -0.003 0.000 0.203 346 Q C 2.054 178.073 176.000 0.032 0.000 0.944 346 Q CA 0.458 56.277 55.803 0.026 0.000 0.892 346 Q CB 0.307 29.059 28.738 0.023 0.000 0.983 346 Q HN 0.261 nan 8.270 nan 0.000 0.482 347 L N -0.148 121.095 121.223 0.032 0.000 2.529 347 L HA 0.160 4.498 4.340 -0.003 0.000 0.223 347 L C 2.253 179.145 176.870 0.037 0.000 1.113 347 L CA 0.095 54.958 54.840 0.039 0.000 0.861 347 L CB -0.269 41.814 42.059 0.040 0.000 1.012 347 L HN 0.153 nan 8.230 nan 0.000 0.461 348 A N 1.517 124.356 122.820 0.031 0.000 1.927 348 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 348 A C -0.164 177.437 177.584 0.028 0.000 1.185 348 A CA 1.804 53.857 52.037 0.028 0.000 0.639 348 A CB -1.725 17.289 19.000 0.023 0.000 0.820 348 A HN 0.275 nan 8.150 nan 0.000 0.451 349 P HA -0.067 nan 4.420 nan 0.000 0.221 349 P C 1.445 178.765 177.300 0.032 0.000 1.145 349 P CA 1.479 64.597 63.100 0.029 0.000 0.795 349 P CB -0.117 31.602 31.700 0.033 0.000 0.775 350 A N 0.038 122.882 122.820 0.040 0.000 2.125 350 A HA -0.177 4.142 4.320 -0.003 0.000 0.219 350 A C 2.109 179.711 177.584 0.031 0.000 1.156 350 A CA 1.053 53.117 52.037 0.044 0.000 0.671 350 A CB -0.942 18.093 19.000 0.059 0.000 0.794 350 A HN 0.123 nan 8.150 nan 0.000 0.459 351 R N -0.245 120.270 120.500 0.026 0.000 2.285 351 R HA -0.064 4.275 4.340 -0.003 0.000 0.213 351 R C 0.236 176.543 176.300 0.012 0.000 1.068 351 R CA 1.100 57.211 56.100 0.019 0.000 1.004 351 R CB -0.074 30.238 30.300 0.019 0.000 0.873 351 R HN 0.461 nan 8.270 nan 0.000 0.467 352 D N 0.011 120.418 120.400 0.012 0.000 2.349 352 D HA 0.089 4.727 4.640 -0.003 0.000 0.214 352 D C 0.150 176.450 176.300 -0.000 0.000 1.063 352 D CA 0.166 54.169 54.000 0.006 0.000 0.847 352 D CB 0.443 41.248 40.800 0.009 0.000 0.933 352 D HN 0.106 nan 8.370 nan 0.000 0.513 353 A N 0.850 123.671 122.820 0.001 0.000 2.354 353 A HA 0.218 4.537 4.320 -0.003 0.000 0.269 353 A C 1.288 178.852 177.584 -0.034 0.000 1.109 353 A CA -0.313 51.718 52.037 -0.010 0.000 0.800 353 A CB 1.081 20.084 19.000 0.006 0.000 1.045 353 A HN -0.066 nan 8.150 nan 0.000 0.489 354 E N 2.096 122.264 120.200 -0.053 0.000 2.153 354 E HA -0.146 4.202 4.350 -0.003 0.000 0.194 354 E C 1.146 177.675 176.600 -0.118 0.000 0.988 354 E CA 1.592 57.946 56.400 -0.076 0.000 0.811 354 E CB -0.098 29.550 29.700 -0.086 0.000 0.746 354 E HN 0.632 nan 8.360 nan 0.000 0.466 355 M N 0.543 120.038 119.600 -0.174 0.000 2.563 355 M HA 0.142 4.620 4.480 -0.003 0.000 0.231 355 M C -0.305 175.870 176.300 -0.208 0.000 1.136 355 M CA 0.131 55.240 55.300 -0.318 0.000 1.026 355 M CB 0.154 32.370 32.600 -0.640 0.000 1.597 355 M HN -0.138 nan 8.290 nan 0.000 0.495 356 V N 0.359 120.220 119.914 -0.089 0.000 2.472 356 V HA 0.493 4.611 4.120 -0.003 0.000 0.290 356 V C 1.082 177.166 176.094 -0.015 0.000 1.037 356 V CA -0.227 62.055 62.300 -0.029 0.000 0.908 356 V CB 1.398 33.224 31.823 0.005 0.000 0.985 356 V HN 0.354 nan 8.190 nan 0.000 0.454 357 A N 3.269 126.089 122.820 0.001 0.000 2.014 357 A HA 0.350 4.669 4.320 -0.003 0.000 0.210 357 A C 0.501 178.093 177.584 0.013 0.000 1.188 357 A CA 0.769 52.808 52.037 0.003 0.000 0.731 357 A CB 0.110 19.112 19.000 0.004 0.000 0.858 357 A HN 0.811 nan 8.150 nan 0.000 0.464 358 D N -2.726 117.688 120.400 0.025 0.000 2.685 358 D HA 0.444 5.082 4.640 -0.003 0.000 0.236 358 D C -1.804 174.520 176.300 0.040 0.000 1.233 358 D CA -0.143 53.875 54.000 0.029 0.000 0.760 358 D CB 1.790 42.608 40.800 0.029 0.000 1.410 358 D HN -0.005 nan 8.370 nan 0.000 0.439 359 V N 2.790 122.727 119.914 0.038 0.000 2.588 359 V HA 0.747 4.865 4.120 -0.003 0.000 0.304 359 V C -0.618 175.500 176.094 0.040 0.000 1.042 359 V CA -0.716 61.611 62.300 0.044 0.000 0.877 359 V CB 1.788 33.636 31.823 0.041 0.000 0.996 359 V HN 0.653 nan 8.190 nan 0.000 0.425 360 R N 3.103 123.629 120.500 0.044 0.000 2.626 360 R HA 0.910 5.249 4.340 -0.003 0.000 0.274 360 R C -2.186 174.138 176.300 0.040 0.000 1.031 360 R CA -0.768 55.355 56.100 0.038 0.000 0.898 360 R CB 2.206 32.529 30.300 0.037 0.000 1.222 360 R HN 0.338 nan 8.270 nan 0.000 0.455 361 V N 2.992 122.927 119.914 0.033 0.000 2.789 361 V HA 0.599 4.718 4.120 -0.003 0.000 0.311 361 V C -1.269 174.841 176.094 0.028 0.000 1.073 361 V CA -0.885 61.437 62.300 0.036 0.000 0.921 361 V CB 1.974 33.817 31.823 0.034 0.000 1.009 361 V HN 0.713 nan 8.190 nan 0.000 0.426 362 L N 4.047 125.292 121.223 0.037 0.000 2.562 362 L HA 0.832 5.170 4.340 -0.003 0.000 0.266 362 L C 0.335 177.245 176.870 0.066 0.000 0.949 362 L CA 1.284 56.142 54.840 0.030 0.000 0.879 362 L CB 1.378 43.436 42.059 -0.002 0.000 1.278 362 L HN 1.085 nan 8.230 nan 0.000 0.404 363 G N 3.901 112.743 108.800 0.070 0.000 2.611 363 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.301 363 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.301 363 G C 0.519 175.467 174.900 0.079 0.000 1.233 363 G CA 0.412 45.563 45.100 0.086 0.000 0.993 363 G HN 1.848 nan 8.290 nan 0.000 0.553 364 A N 0.023 122.906 122.820 0.105 0.000 2.988 364 A HA 0.671 4.989 4.320 -0.003 0.000 0.288 364 A C 0.367 178.022 177.584 0.118 0.000 1.385 364 A CA 0.190 52.298 52.037 0.118 0.000 1.001 364 A CB -0.563 18.545 19.000 0.181 0.000 1.071 364 A HN 0.760 nan 8.150 nan 0.000 0.608 365 I N -0.070 120.558 120.570 0.097 0.000 2.478 365 I HA 0.542 4.710 4.170 -0.003 0.000 0.287 365 I C 0.259 176.414 176.117 0.063 0.000 1.042 365 I CA -0.609 60.736 61.300 0.075 0.000 1.067 365 I CB 2.376 40.443 38.000 0.112 0.000 1.233 365 I HN 0.238 nan 8.210 nan 0.000 0.431 366 G N 5.433 114.268 108.800 0.059 0.000 2.666 366 G HA2 0.665 4.623 3.960 -0.003 0.000 0.303 366 G HA3 0.665 4.623 3.960 -0.003 0.000 0.303 366 G C -1.305 173.648 174.900 0.088 0.000 1.412 366 G CA -0.429 44.706 45.100 0.058 0.000 0.979 366 G HN 0.310 nan 8.290 nan 0.000 0.507 367 V N 2.345 122.311 119.914 0.086 0.000 2.487 367 V HA 0.489 4.607 4.120 -0.003 0.000 0.298 367 V C -0.375 175.778 176.094 0.098 0.000 1.028 367 V CA -0.772 61.596 62.300 0.112 0.000 0.860 367 V CB 1.925 33.795 31.823 0.078 0.000 0.991 367 V HN 0.545 nan 8.190 nan 0.000 0.427 368 V N 4.142 124.129 119.914 0.122 0.000 2.326 368 V HA 0.358 4.476 4.120 -0.003 0.000 0.281 368 V C 0.118 176.291 176.094 0.131 0.000 1.015 368 V CA -0.490 61.878 62.300 0.113 0.000 0.823 368 V CB 1.366 33.262 31.823 0.122 0.000 1.009 368 V HN 0.957 nan 8.190 nan 0.000 0.436 369 E N 3.566 123.826 120.200 0.099 0.000 2.259 369 E HA 0.445 4.793 4.350 -0.003 0.000 0.281 369 E C 0.101 176.752 176.600 0.086 0.000 1.027 369 E CA -0.368 56.089 56.400 0.096 0.000 0.838 369 E CB 1.162 30.901 29.700 0.064 0.000 1.066 369 E HN 0.795 nan 8.360 nan 0.000 0.401 370 T N 0.486 115.106 114.554 0.110 0.000 2.944 370 T HA 0.195 4.543 4.350 -0.003 0.000 0.284 370 T C 1.243 175.960 174.700 0.029 0.000 1.010 370 T CA -0.139 61.998 62.100 0.062 0.000 1.025 370 T CB 1.499 70.462 68.868 0.158 0.000 1.079 370 T HN 0.518 nan 8.240 nan 0.000 0.516 371 T N -1.814 112.733 114.554 -0.012 0.000 2.985 371 T HA 0.086 4.434 4.350 -0.003 0.000 0.266 371 T C 0.282 174.956 174.700 -0.044 0.000 1.076 371 T CA 0.702 62.806 62.100 0.006 0.000 1.135 371 T CB -0.529 68.384 68.868 0.075 0.000 0.890 371 T HN 0.784 nan 8.240 nan 0.000 0.480 372 H N 0.884 119.903 119.070 -0.085 0.000 2.797 372 H HA 0.583 5.137 4.556 -0.003 0.000 0.372 372 H C -2.905 172.527 175.328 0.173 0.000 1.168 372 H CA -2.389 53.671 56.048 0.019 0.000 1.163 372 H CB 1.201 30.968 29.762 0.008 0.000 1.778 372 H HN -0.007 nan 8.280 nan 0.000 0.551 373 P HA 0.015 nan 4.420 nan 0.000 0.271 373 P C -0.378 177.071 177.300 0.247 0.000 1.218 373 P CA -0.431 62.776 63.100 0.178 0.000 0.780 373 P CB 0.497 32.228 31.700 0.053 0.000 0.901 374 V N -0.171 119.800 119.914 0.096 0.000 2.924 374 V HA 0.283 4.402 4.120 -0.003 0.000 0.305 374 V C 0.543 176.557 176.094 -0.132 0.000 1.073 374 V CA -0.617 61.593 62.300 -0.150 0.000 1.098 374 V CB 0.445 32.149 31.823 -0.198 0.000 1.000 374 V HN 0.458 nan 8.190 nan 0.000 0.484 375 N N 4.507 123.090 118.700 -0.196 0.000 2.448 375 N HA 0.158 4.896 4.740 -0.003 0.000 0.250 375 N C 0.818 176.265 175.510 -0.104 0.000 1.136 375 N CA -0.307 52.684 53.050 -0.099 0.000 0.953 375 N CB 0.891 39.342 38.487 -0.059 0.000 1.251 375 N HN 0.784 nan 8.380 nan 0.000 0.502 376 M N 2.137 121.695 119.600 -0.070 0.000 2.082 376 M HA -0.178 4.300 4.480 -0.003 0.000 0.258 376 M C 1.829 178.116 176.300 -0.023 0.000 1.069 376 M CA 1.477 56.751 55.300 -0.043 0.000 1.102 376 M CB -1.446 31.154 32.600 -0.001 0.000 1.336 376 M HN 0.635 nan 8.290 nan 0.000 0.404 377 A N -0.040 122.781 122.820 0.001 0.000 1.855 377 A HA 0.014 4.332 4.320 -0.003 0.000 0.215 377 A C 2.422 180.015 177.584 0.015 0.000 1.191 377 A CA 2.249 54.304 52.037 0.031 0.000 0.613 377 A CB -1.000 18.018 19.000 0.031 0.000 0.829 377 A HN 0.493 nan 8.150 nan 0.000 0.442 378 A N -0.782 122.039 122.820 0.001 0.000 1.898 378 A HA 0.003 4.321 4.320 -0.003 0.000 0.216 378 A C 2.135 179.600 177.584 -0.198 0.000 1.181 378 A CA 1.728 53.781 52.037 0.028 0.000 0.620 378 A CB -0.583 18.516 19.000 0.166 0.000 0.819 378 A HN 0.632 nan 8.150 nan 0.000 0.442 379 L N -0.696 120.325 121.223 -0.338 0.000 2.109 379 L HA -0.104 4.234 4.340 -0.003 0.000 0.207 379 L C 2.416 178.943 176.870 -0.572 0.000 1.086 379 L CA 2.438 56.837 54.840 -0.735 0.000 0.760 379 L CB -0.690 40.999 42.059 -0.616 0.000 0.910 379 L HN 0.451 nan 8.230 nan 0.000 0.437 380 Q N 0.090 119.741 119.800 -0.248 0.000 2.084 380 Q HA -0.260 4.078 4.340 -0.003 0.000 0.202 380 Q C 2.342 178.244 176.000 -0.163 0.000 0.978 380 Q CA 2.088 57.803 55.803 -0.147 0.000 0.844 380 Q CB -0.243 28.495 28.738 0.001 0.000 0.898 380 Q HN 0.517 nan 8.270 nan 0.000 0.426 381 K N -1.060 119.300 120.400 -0.066 0.000 2.057 381 K HA -0.158 4.160 4.320 -0.003 0.000 0.206 381 K C 1.945 178.467 176.600 -0.130 0.000 1.050 381 K CA 1.224 57.507 56.287 -0.006 0.000 0.935 381 K CB -0.392 32.169 32.500 0.101 0.000 0.715 381 K HN 0.276 nan 8.250 nan 0.000 0.439 382 F N 0.979 120.671 119.950 -0.431 0.000 2.065 382 F HA -0.228 4.297 4.527 -0.004 0.000 0.298 382 F C 1.584 177.162 175.800 -0.369 0.000 1.112 382 F CA 1.665 59.345 58.000 -0.534 0.000 1.212 382 F CB -0.614 37.659 39.000 -1.211 0.000 0.975 382 F HN 0.003 nan 8.300 nan 0.000 0.476 383 F N -0.315 119.340 119.950 -0.491 0.000 2.095 383 F HA -0.252 4.274 4.527 -0.002 0.000 0.298 383 F C 2.412 177.949 175.800 -0.439 0.000 1.104 383 F CA 1.193 58.877 58.000 -0.526 0.000 1.232 383 F CB -0.857 37.901 39.000 -0.405 0.000 0.987 383 F HN -0.195 nan 8.300 nan 0.000 0.475 384 V N 0.053 119.857 119.914 -0.183 0.000 2.392 384 V HA -0.311 3.807 4.120 -0.003 0.000 0.249 384 V C 2.001 177.994 176.094 -0.168 0.000 1.059 384 V CA 2.023 64.209 62.300 -0.190 0.000 1.051 384 V CB -0.579 31.031 31.823 -0.355 0.000 0.658 384 V HN 0.345 nan 8.190 nan 0.000 0.455 385 E N -0.569 119.508 120.200 -0.206 0.000 2.204 385 E HA -0.182 4.166 4.350 -0.003 0.000 0.194 385 E C 2.066 178.537 176.600 -0.215 0.000 0.989 385 E CA 0.691 56.987 56.400 -0.172 0.000 0.824 385 E CB -0.016 29.600 29.700 -0.140 0.000 0.756 385 E HN 0.550 nan 8.360 nan 0.000 0.477 386 Q N -0.760 118.838 119.800 -0.336 0.000 2.403 386 Q HA 0.064 4.402 4.340 -0.003 0.000 0.203 386 Q C 0.920 176.824 176.000 -0.160 0.000 0.932 386 Q CA 0.702 56.334 55.803 -0.285 0.000 0.945 386 Q CB 1.073 29.552 28.738 -0.431 0.000 1.045 386 Q HN 0.376 nan 8.270 nan 0.000 0.511 387 G N 0.935 109.655 108.800 -0.132 0.000 2.160 387 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.244 387 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.244 387 G C 0.150 175.004 174.900 -0.076 0.000 1.022 387 G CA 0.437 45.485 45.100 -0.087 0.000 0.741 387 G HN 0.359 nan 8.290 nan 0.000 0.508 388 V N -4.222 115.639 119.914 -0.089 0.000 2.962 388 V HA 0.855 4.973 4.120 -0.003 0.000 0.313 388 V C -0.079 175.980 176.094 -0.057 0.000 1.099 388 V CA -1.663 60.581 62.300 -0.093 0.000 0.971 388 V CB 2.192 33.911 31.823 -0.172 0.000 1.028 388 V HN 0.649 nan 8.190 nan 0.000 0.430 389 W N 5.533 126.678 121.300 -0.258 0.000 2.282 389 W HA 0.732 5.389 4.660 -0.004 0.000 0.322 389 W C -1.835 174.467 176.519 -0.361 0.000 1.011 389 W CA -0.760 56.415 57.345 -0.283 0.000 1.392 389 W CB 1.283 30.592 29.460 -0.252 0.000 1.215 389 W HN 0.622 nan 8.180 nan 0.000 0.394 390 I N 6.040 125.989 120.570 -1.035 0.000 2.466 390 I HA 0.254 4.422 4.170 -0.003 0.000 0.289 390 I C -0.241 175.236 176.117 -1.065 0.000 1.026 390 I CA -0.911 59.736 61.300 -1.089 0.000 1.078 390 I CB 2.328 39.437 38.000 -1.484 0.000 1.249 390 I HN 0.189 nan 8.210 nan 0.000 0.429 391 R N 8.481 128.475 120.500 -0.844 0.000 2.312 391 R HA 0.478 4.816 4.340 -0.003 0.000 0.310 391 R C -2.648 173.517 176.300 -0.225 0.000 1.064 391 R CA -1.813 53.971 56.100 -0.526 0.000 0.983 391 R CB 0.695 30.780 30.300 -0.359 0.000 1.139 391 R HN 0.229 nan 8.270 nan 0.000 0.536 392 P HA 0.297 nan 4.420 nan 0.000 0.276 392 P C -1.217 176.263 177.300 0.299 0.000 1.261 392 P CA -0.331 62.836 63.100 0.111 0.000 0.800 392 P CB 0.841 32.612 31.700 0.120 0.000 1.066 393 F N -1.057 118.994 119.950 0.169 0.000 2.635 393 F HA 0.455 4.981 4.527 -0.003 0.000 0.314 393 F C 0.674 176.534 175.800 0.100 0.000 1.119 393 F CA 0.824 58.900 58.000 0.126 0.000 1.000 393 F CB 1.465 40.539 39.000 0.125 0.000 1.278 393 F HN 0.747 nan 8.300 nan 0.000 0.446 394 G N 5.073 113.569 108.800 -0.507 0.000 2.629 394 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.313 394 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.313 394 G C 0.279 175.178 174.900 -0.001 0.000 1.217 394 G CA 0.692 45.626 45.100 -0.276 0.000 0.994 394 G HN 0.761 nan 8.290 nan 0.000 0.549 395 K N 0.413 120.863 120.400 0.085 0.000 2.576 395 K HA 0.491 4.810 4.320 -0.003 0.000 0.209 395 K C -0.172 176.533 176.600 0.174 0.000 1.049 395 K CA -0.103 56.270 56.287 0.143 0.000 1.140 395 K CB 0.219 32.779 32.500 0.100 0.000 0.871 395 K HN 0.302 nan 8.250 nan 0.000 0.479 396 L N 1.569 122.917 121.223 0.208 0.000 2.356 396 L HA 0.525 4.863 4.340 -0.003 0.000 0.277 396 L C -0.526 176.536 176.870 0.320 0.000 0.996 396 L CA -0.765 54.223 54.840 0.246 0.000 0.822 396 L CB 1.766 43.955 42.059 0.216 0.000 1.256 396 L HN 0.018 nan 8.230 nan 0.000 0.413 397 I N 4.329 125.066 120.570 0.279 0.000 2.390 397 I HA 0.353 4.521 4.170 -0.003 0.000 0.283 397 I C -0.892 175.341 176.117 0.193 0.000 1.016 397 I CA -0.612 60.814 61.300 0.210 0.000 1.151 397 I CB 0.850 38.978 38.000 0.214 0.000 1.293 397 I HN 0.496 nan 8.210 nan 0.000 0.458 398 Y N 5.317 125.600 120.300 -0.029 0.000 2.576 398 Y HA 0.871 5.419 4.550 -0.004 0.000 0.346 398 Y C -1.656 174.165 175.900 -0.132 0.000 1.018 398 Y CA -1.386 56.676 58.100 -0.064 0.000 1.050 398 Y CB 1.434 39.860 38.460 -0.057 0.000 1.280 398 Y HN 0.227 nan 8.280 nan 0.000 0.474 399 L N 3.982 125.170 121.223 -0.058 0.000 2.386 399 L HA 0.608 4.946 4.340 -0.003 0.000 0.271 399 L C -0.651 176.179 176.870 -0.068 0.000 0.993 399 L CA -1.203 53.546 54.840 -0.151 0.000 0.819 399 L CB 2.187 44.180 42.059 -0.109 0.000 1.294 399 L HN 0.911 nan 8.230 nan 0.000 0.414 400 M N 1.727 121.255 119.600 -0.120 0.000 2.542 400 M HA 0.385 4.863 4.480 -0.003 0.000 0.273 400 M C -2.965 173.307 176.300 -0.046 0.000 1.296 400 M CA -1.387 53.859 55.300 -0.090 0.000 0.631 400 M CB 1.093 33.531 32.600 -0.269 0.000 1.747 400 M HN 0.093 nan 8.290 nan 0.000 0.378 401 P HA 0.477 nan 4.420 nan 0.000 0.276 401 P C -2.724 174.608 177.300 0.053 0.000 1.252 401 P CA -1.120 61.990 63.100 0.017 0.000 0.802 401 P CB -0.057 31.659 31.700 0.026 0.000 1.035 402 P HA -0.003 nan 4.420 nan 0.000 0.267 402 P C 0.716 178.094 177.300 0.129 0.000 1.200 402 P CA 0.345 63.417 63.100 -0.046 0.000 0.772 402 P CB -0.120 31.550 31.700 -0.050 0.000 0.855 403 Y N 1.779 122.093 120.300 0.023 0.000 2.403 403 Y HA -0.094 4.457 4.550 0.002 0.000 0.291 403 Y C 1.857 177.808 175.900 0.085 0.000 1.143 403 Y CA 0.747 58.891 58.100 0.073 0.000 1.257 403 Y CB -1.409 37.119 38.460 0.114 0.000 0.984 403 Y HN 0.322 nan 8.280 nan 0.000 0.550 404 I N -2.292 118.411 120.570 0.222 0.000 3.735 404 I HA 0.138 4.306 4.170 -0.003 0.000 0.310 404 I C 0.821 177.007 176.117 0.115 0.000 1.270 404 I CA -0.032 61.367 61.300 0.165 0.000 1.207 404 I CB -0.290 37.806 38.000 0.160 0.000 1.013 404 I HN -0.082 nan 8.210 nan 0.000 0.452 405 I N 2.607 123.243 120.570 0.109 0.000 2.710 405 I HA 0.019 4.187 4.170 -0.003 0.000 0.286 405 I C 0.056 176.211 176.117 0.062 0.000 1.181 405 I CA 0.026 61.372 61.300 0.077 0.000 1.430 405 I CB 0.590 38.630 38.000 0.067 0.000 1.367 405 I HN 0.195 nan 8.210 nan 0.000 0.577 406 L N 9.200 130.451 121.223 0.046 0.000 2.417 406 L HA 0.197 4.535 4.340 -0.003 0.000 0.268 406 L C -1.494 175.392 176.870 0.028 0.000 1.158 406 L CA -1.336 53.525 54.840 0.035 0.000 0.819 406 L CB 0.205 42.281 42.059 0.027 0.000 1.112 406 L HN 0.511 nan 8.230 nan 0.000 0.458 407 P HA -0.245 nan 4.420 nan 0.000 0.217 407 P C 1.241 178.550 177.300 0.014 0.000 1.151 407 P CA 1.308 64.420 63.100 0.019 0.000 0.849 407 P CB 0.080 31.790 31.700 0.017 0.000 0.787 408 Q N -0.606 119.201 119.800 0.012 0.000 2.172 408 Q HA -0.168 4.170 4.340 -0.003 0.000 0.200 408 Q C 2.050 178.053 176.000 0.004 0.000 0.964 408 Q CA 1.138 56.946 55.803 0.008 0.000 0.855 408 Q CB -0.835 27.907 28.738 0.006 0.000 0.918 408 Q HN 0.304 nan 8.270 nan 0.000 0.444 409 Q N 0.382 120.186 119.800 0.006 0.000 2.079 409 Q HA -0.093 4.245 4.340 -0.003 0.000 0.200 409 Q C 2.089 178.087 176.000 -0.005 0.000 0.974 409 Q CA 1.217 57.020 55.803 0.001 0.000 0.840 409 Q CB -0.065 28.678 28.738 0.010 0.000 0.898 409 Q HN 0.347 nan 8.270 nan 0.000 0.430 410 L N 0.888 122.113 121.223 0.004 0.000 2.131 410 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 410 L C 2.286 179.153 176.870 -0.005 0.000 1.092 410 L CA 1.748 56.588 54.840 -0.001 0.000 0.759 410 L CB -0.463 41.603 42.059 0.013 0.000 0.903 410 L HN 0.206 nan 8.230 nan 0.000 0.435 411 Q N -0.206 119.594 119.800 0.002 0.000 2.079 411 Q HA -0.208 4.130 4.340 -0.003 0.000 0.200 411 Q C 2.365 178.366 176.000 0.001 0.000 0.974 411 Q CA 1.525 57.331 55.803 0.005 0.000 0.840 411 Q CB -0.013 28.730 28.738 0.009 0.000 0.898 411 Q HN 0.533 nan 8.270 nan 0.000 0.430 412 R N -0.146 120.349 120.500 -0.007 0.000 2.105 412 R HA -0.102 4.236 4.340 -0.003 0.000 0.239 412 R C 2.519 178.802 176.300 -0.028 0.000 1.135 412 R CA 1.159 57.250 56.100 -0.015 0.000 0.967 412 R CB -0.257 30.027 30.300 -0.025 0.000 0.861 412 R HN 0.251 nan 8.270 nan 0.000 0.442 413 L N -0.063 121.132 121.223 -0.047 0.000 2.005 413 L HA -0.174 4.165 4.340 -0.003 0.000 0.207 413 L C 2.734 179.573 176.870 -0.052 0.000 1.072 413 L CA 1.867 56.654 54.840 -0.089 0.000 0.744 413 L CB -1.010 40.985 42.059 -0.107 0.000 0.895 413 L HN 0.370 nan 8.230 nan 0.000 0.433 414 T N -2.319 112.225 114.554 -0.017 0.000 2.821 414 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 414 T C 1.951 176.680 174.700 0.049 0.000 1.046 414 T CA 0.909 63.017 62.100 0.013 0.000 1.139 414 T CB -0.431 68.447 68.868 0.017 0.000 0.871 414 T HN 0.308 nan 8.240 nan 0.000 0.454 415 A N 2.030 124.879 122.820 0.049 0.000 1.902 415 A HA 0.300 4.618 4.320 -0.003 0.000 0.217 415 A C 2.841 180.505 177.584 0.135 0.000 1.181 415 A CA 1.923 54.005 52.037 0.076 0.000 0.623 415 A CB -1.423 17.611 19.000 0.057 0.000 0.818 415 A HN 0.747 nan 8.150 nan 0.000 0.443 416 A N -0.595 122.308 122.820 0.138 0.000 1.902 416 A HA 0.003 4.321 4.320 -0.003 0.000 0.217 416 A C 2.239 180.085 177.584 0.435 0.000 1.181 416 A CA 1.794 53.998 52.037 0.279 0.000 0.623 416 A CB -0.927 18.188 19.000 0.193 0.000 0.818 416 A HN 0.384 nan 8.150 nan 0.000 0.443 417 V N 1.032 121.108 119.914 0.270 0.000 2.295 417 V HA -0.270 3.849 4.120 -0.003 0.000 0.246 417 V C 2.331 178.566 176.094 0.234 0.000 1.049 417 V CA 2.118 64.582 62.300 0.273 0.000 1.024 417 V CB -0.927 30.966 31.823 0.117 0.000 0.648 417 V HN 0.567 nan 8.190 nan 0.000 0.447 418 N N 0.149 118.951 118.700 0.169 0.000 2.166 418 N HA -0.204 4.535 4.740 -0.003 0.000 0.186 418 N C 2.031 177.627 175.510 0.143 0.000 1.019 418 N CA 1.538 54.668 53.050 0.134 0.000 0.856 418 N CB -0.335 38.211 38.487 0.098 0.000 0.993 418 N HN 0.350 nan 8.380 nan 0.000 0.426 419 R N 1.323 121.935 120.500 0.187 0.000 2.092 419 R HA 0.073 4.411 4.340 -0.003 0.000 0.231 419 R C 1.945 178.304 176.300 0.099 0.000 1.119 419 R CA 1.387 57.592 56.100 0.175 0.000 0.970 419 R CB -0.629 29.849 30.300 0.296 0.000 0.864 419 R HN 0.153 nan 8.270 nan 0.000 0.440 420 A N 0.044 122.941 122.820 0.129 0.000 2.019 420 A HA -0.074 4.244 4.320 -0.003 0.000 0.219 420 A C 1.849 179.555 177.584 0.203 0.000 1.164 420 A CA 1.560 53.596 52.037 -0.002 0.000 0.644 420 A CB -0.451 18.541 19.000 -0.014 0.000 0.805 420 A HN 0.305 nan 8.150 nan 0.000 0.449 421 V N -3.750 116.291 119.914 0.212 0.000 3.542 421 V HA 0.083 4.201 4.120 -0.003 0.000 0.296 421 V C 1.508 177.648 176.094 0.076 0.000 1.364 421 V CA 0.442 62.872 62.300 0.217 0.000 1.118 421 V CB -0.190 31.734 31.823 0.169 0.000 0.972 421 V HN 0.316 nan 8.190 nan 0.000 0.430 422 Q N 2.697 122.531 119.800 0.056 0.000 2.119 422 Q HA 0.022 4.360 4.340 -0.003 0.000 0.201 422 Q C 0.665 176.642 176.000 -0.039 0.000 0.972 422 Q CA 1.903 57.708 55.803 0.003 0.000 0.847 422 Q CB -0.092 28.647 28.738 0.002 0.000 0.903 422 Q HN 1.064 nan 8.270 nan 0.000 0.433 423 D N -2.676 117.696 120.400 -0.047 0.000 2.752 423 D HA 0.012 4.650 4.640 -0.003 0.000 0.313 423 D C 0.121 176.377 176.300 -0.074 0.000 1.225 423 D CA -0.415 53.529 54.000 -0.093 0.000 0.976 423 D CB -0.062 40.672 40.800 -0.109 0.000 1.443 423 D HN -0.008 nan 8.370 nan 0.000 0.515 424 E N -0.854 119.277 120.200 -0.116 0.000 2.516 424 E HA -0.054 4.294 4.350 -0.003 0.000 0.199 424 E C 0.550 177.133 176.600 -0.030 0.000 1.069 424 E CA 0.454 56.812 56.400 -0.070 0.000 0.876 424 E CB -0.556 29.047 29.700 -0.161 0.000 0.843 424 E HN 0.382 nan 8.360 nan 0.000 0.530 425 T N 1.230 115.657 114.554 -0.211 0.000 2.624 425 T HA -0.194 4.155 4.350 -0.003 0.000 0.268 425 T C 0.789 175.174 174.700 -0.525 0.000 1.041 425 T CA 1.488 63.291 62.100 -0.494 0.000 1.159 425 T CB -0.346 67.971 68.868 -0.918 0.000 0.863 425 T HN 0.332 nan 8.240 nan 0.000 0.434 426 F N 0.188 120.030 119.950 -0.180 0.000 2.713 426 F HA 0.402 4.927 4.527 -0.003 0.000 0.294 426 F C -0.134 175.251 175.800 -0.692 0.000 1.152 426 F CA -0.864 56.870 58.000 -0.443 0.000 1.385 426 F CB -0.114 38.508 39.000 -0.629 0.000 0.981 426 F HN 0.033 nan 8.300 nan 0.000 0.514 427 F N -2.059 117.879 119.950 -0.021 0.000 2.561 427 F HA 0.505 5.030 4.527 -0.004 0.000 0.321 427 F C 0.988 176.776 175.800 -0.019 0.000 1.065 427 F CA -0.892 57.096 58.000 -0.020 0.000 0.934 427 F CB 1.217 40.177 39.000 -0.067 0.000 1.215 427 F HN 0.006 nan 8.300 nan 0.000 0.471 428 C N -0.117 119.315 119.300 0.220 0.000 5.885 428 C HA -0.221 4.238 4.460 -0.003 0.000 0.328 428 C C -0.001 175.021 174.990 0.055 0.000 2.433 428 C CA 0.551 59.653 59.018 0.141 0.000 2.197 428 C CB -1.482 26.335 27.740 0.128 0.000 3.236 428 C HN 0.961 nan 8.230 nan 0.000 0.260 429 Q N 0.000 119.819 119.800 0.031 0.000 2.315 429 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 429 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 429 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 429 Q HN 0.000 nan 8.270 nan 0.000 0.481