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 2oh2_1_B DATA FIRST_RESID 21 DATA SEQUENCE LNDNKAGMEG LDKEKINKII MEATKGSRFY GNELKKEKQV NQRIENMMQQ DATA SEQUENCE KAQITSQQLR KAQLQVDRFA MELEQSRNLS NTIVHIDMDA FYAAVEMRDN DATA SEQUENCE PELKDKPIAV GSMSMLSTSN YHARRFGVRA AMPGFIAKRL CPQLIIVPPN DATA SEQUENCE FDKYRAVSKE VKEILADYDP NFMAMSLDEA YLNITKHLEE RQNWPEDKRR DATA SEQUENCE YFIKXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XNSVVFGTSA QEVVKEIRFR IEQKTTLTAS AGIAPNTMLA DATA SEQUENCE KVCSDKNKPN GQYQILPNRQ AVMDFIKDLP IRKVSGIGKV TEKMLKALGI DATA SEQUENCE ITCTELYQQR ALLSLLFSET SWHYFLHISL GLGSTHLTRD GERKSMSVER DATA SEQUENCE TFSEINKAEE QYSLCQELCS ELAQDLQKER LKGRTVTIKL KNVNFEVKTR DATA SEQUENCE ASTVSSVVST AEEIFAIAKE LLKTEIDADF PHPLRLRLMG VRISSFP 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 21 L HA 0.000 nan 4.340 nan 0.000 0.249 21 L C 0.000 176.903 176.870 0.055 0.000 1.165 21 L CA 0.000 54.867 54.840 0.045 0.000 0.813 21 L CB 0.000 42.097 42.059 0.064 0.000 0.961 22 N N -1.089 117.635 118.700 0.040 0.000 2.493 22 N HA 0.894 5.634 4.740 0.000 0.000 0.279 22 N C -0.311 175.212 175.510 0.022 0.000 1.082 22 N CA 0.939 54.012 53.050 0.038 0.000 0.963 22 N CB 1.234 39.743 38.487 0.036 0.000 1.627 22 N HN 2.350 nan 8.380 nan 0.000 0.499 23 D N -2.198 118.214 120.400 0.019 0.000 9.608 23 D HA 0.524 5.165 4.640 0.000 0.000 0.266 23 D C 0.007 176.310 176.300 0.006 0.000 2.674 23 D CA 0.735 54.740 54.000 0.008 0.000 2.600 23 D CB -1.534 39.268 40.800 0.003 0.000 0.988 23 D HN 1.866 nan 8.370 nan 0.000 0.683 24 N N -0.776 117.925 118.700 0.001 0.000 3.223 24 N HA 1.190 5.930 4.740 0.000 0.000 0.350 24 N C 0.644 176.148 175.510 -0.010 0.000 1.425 24 N CA 0.997 54.047 53.050 -0.001 0.000 0.668 24 N CB 0.592 39.081 38.487 0.003 0.000 1.435 24 N HN 2.140 nan 8.380 nan 0.000 0.569 25 K N -1.478 118.914 120.400 -0.012 0.000 2.571 25 K HA 0.831 5.151 4.320 0.000 0.000 0.252 25 K C -1.135 175.452 176.600 -0.023 0.000 0.956 25 K CA -0.079 56.194 56.287 -0.023 0.000 0.822 25 K CB 0.917 33.402 32.500 -0.026 0.000 1.286 25 K HN 2.142 nan 8.250 nan 0.000 0.439 26 A N 0.697 123.495 122.820 -0.036 0.000 3.464 26 A HA 0.634 4.954 4.320 0.000 0.000 0.243 26 A C 0.961 178.500 177.584 -0.074 0.000 1.100 26 A CA 0.594 52.614 52.037 -0.029 0.000 0.957 26 A CB -0.651 18.346 19.000 -0.004 0.000 1.340 26 A HN 2.662 nan 8.150 nan 0.000 0.645 27 G N 1.019 109.756 108.800 -0.106 0.000 2.182 27 G HA2 -0.142 3.818 3.960 0.000 0.000 0.248 27 G HA3 -0.142 3.818 3.960 0.000 0.000 0.248 27 G C 0.233 174.951 174.900 -0.303 0.000 1.042 27 G CA 0.602 45.578 45.100 -0.208 0.000 0.775 27 G HN 1.771 nan 8.290 nan 0.000 0.501 28 M N -1.277 118.218 119.600 -0.177 0.000 3.124 28 M HA 0.577 5.057 4.480 0.000 0.000 0.298 28 M C -0.230 176.015 176.300 -0.090 0.000 1.403 28 M CA -0.770 54.445 55.300 -0.142 0.000 0.651 28 M CB 0.203 32.744 32.600 -0.098 0.000 1.412 28 M HN 0.046 nan 8.290 nan 0.000 0.477 29 E N 1.631 121.778 120.200 -0.089 0.000 2.438 29 E HA 0.380 4.731 4.350 0.000 0.000 0.261 29 E C 0.849 177.418 176.600 -0.052 0.000 1.103 29 E CA 1.095 57.457 56.400 -0.063 0.000 0.959 29 E CB 0.217 29.882 29.700 -0.057 0.000 0.958 29 E HN 0.666 nan 8.360 nan 0.000 0.447 30 G N 1.537 110.311 108.800 -0.043 0.000 2.344 30 G HA2 -0.197 3.763 3.960 0.000 0.000 0.204 30 G HA3 -0.197 3.763 3.960 0.000 0.000 0.204 30 G C -0.677 174.198 174.900 -0.042 0.000 0.347 30 G CA 0.150 45.227 45.100 -0.038 0.000 1.000 30 G HN 0.251 nan 8.290 nan 0.000 0.408 31 L N 0.619 121.819 121.223 -0.040 0.000 2.409 31 L HA 0.652 4.992 4.340 0.000 0.000 0.255 31 L C 0.795 177.642 176.870 -0.039 0.000 1.027 31 L CA -0.585 54.228 54.840 -0.045 0.000 0.834 31 L CB 1.825 43.858 42.059 -0.044 0.000 1.426 31 L HN 0.526 nan 8.230 nan 0.000 0.411 32 D N 0.186 120.560 120.400 -0.044 0.000 2.941 32 D HA 0.286 4.926 4.640 0.000 0.000 0.236 32 D C 1.109 177.393 176.300 -0.027 0.000 1.147 32 D CA 0.581 54.559 54.000 -0.036 0.000 0.975 32 D CB -0.029 40.745 40.800 -0.043 0.000 1.162 32 D HN 0.673 nan 8.370 nan 0.000 0.444 33 K N -0.608 119.778 120.400 -0.023 0.000 2.589 33 K HA 0.099 4.419 4.320 0.000 0.000 0.195 33 K C 2.074 178.667 176.600 -0.012 0.000 1.042 33 K CA 1.769 58.047 56.287 -0.016 0.000 0.940 33 K CB -1.218 31.273 32.500 -0.015 0.000 0.776 33 K HN 0.834 nan 8.250 nan 0.000 0.487 34 E N 0.165 120.356 120.200 -0.014 0.000 2.051 34 E HA 0.007 4.357 4.350 0.000 0.000 0.189 34 E C 2.441 179.036 176.600 -0.009 0.000 0.979 34 E CA 1.745 58.139 56.400 -0.011 0.000 0.803 34 E CB -0.816 28.877 29.700 -0.012 0.000 0.761 34 E HN 0.767 nan 8.360 nan 0.000 0.451 35 K N -0.076 120.317 120.400 -0.011 0.000 2.128 35 K HA 0.460 4.780 4.320 0.000 0.000 0.202 35 K C 2.647 179.246 176.600 -0.003 0.000 1.050 35 K CA 1.584 57.867 56.287 -0.007 0.000 0.966 35 K CB -1.415 31.079 32.500 -0.011 0.000 0.759 35 K HN 0.929 nan 8.250 nan 0.000 0.454 36 I N 2.045 122.612 120.570 -0.004 0.000 2.091 36 I HA -0.225 3.945 4.170 0.000 0.000 0.239 36 I C 2.482 178.601 176.117 0.004 0.000 1.061 36 I CA 2.966 64.269 61.300 0.004 0.000 1.317 36 I CB -2.233 35.768 38.000 0.002 0.000 1.031 36 I HN 0.743 nan 8.210 nan 0.000 0.401 37 N N 0.825 119.525 118.700 -0.000 0.000 2.666 37 N HA 0.120 4.860 4.740 0.000 0.000 0.194 37 N C 1.828 177.336 175.510 -0.004 0.000 1.220 37 N CA 2.027 55.076 53.050 -0.001 0.000 0.928 37 N CB -0.975 37.511 38.487 -0.000 0.000 0.997 37 N HN 1.116 nan 8.380 nan 0.000 0.447 38 K N -0.627 119.771 120.400 -0.003 0.000 2.262 38 K HA 0.562 4.882 4.320 0.000 0.000 0.200 38 K C 2.499 179.097 176.600 -0.003 0.000 1.058 38 K CA 0.996 57.280 56.287 -0.006 0.000 0.974 38 K CB -1.211 31.287 32.500 -0.003 0.000 0.910 38 K HN 0.787 nan 8.250 nan 0.000 0.484 39 I N 1.430 122.004 120.570 0.007 0.000 2.361 39 I HA 0.121 4.291 4.170 0.000 0.000 0.251 39 I C 2.957 179.087 176.117 0.020 0.000 1.133 39 I CA 2.167 63.478 61.300 0.018 0.000 1.413 39 I CB -1.589 36.428 38.000 0.030 0.000 1.073 39 I HN 0.532 nan 8.210 nan 0.000 0.424 40 I N -0.473 120.103 120.570 0.010 0.000 2.110 40 I HA -0.033 4.137 4.170 0.000 0.000 0.236 40 I C 2.973 179.075 176.117 -0.024 0.000 1.068 40 I CA 3.848 65.152 61.300 0.007 0.000 1.333 40 I CB -1.602 36.400 38.000 0.003 0.000 1.054 40 I HN 0.847 nan 8.210 nan 0.000 0.402 41 M N 0.695 120.263 119.600 -0.054 0.000 2.346 41 M HA 0.010 4.490 4.480 0.000 0.000 0.263 41 M C 2.200 178.418 176.300 -0.137 0.000 1.064 41 M CA 3.124 58.346 55.300 -0.129 0.000 1.083 41 M CB -2.449 30.097 32.600 -0.090 0.000 1.399 41 M HN 1.059 nan 8.290 nan 0.000 0.435 42 E N -0.213 119.949 120.200 -0.064 0.000 2.060 42 E HA 0.395 4.745 4.350 0.000 0.000 0.189 42 E C 2.380 178.963 176.600 -0.028 0.000 0.974 42 E CA 1.546 57.919 56.400 -0.044 0.000 0.808 42 E CB -1.089 28.601 29.700 -0.016 0.000 0.768 42 E HN 1.118 nan 8.360 nan 0.000 0.453 43 A N 0.665 123.493 122.820 0.012 0.000 1.969 43 A HA -0.037 4.283 4.320 0.000 0.000 0.218 43 A C 2.487 180.112 177.584 0.068 0.000 1.169 43 A CA 2.232 54.309 52.037 0.068 0.000 0.635 43 A CB -0.490 18.618 19.000 0.180 0.000 0.810 43 A HN 0.419 nan 8.150 nan 0.000 0.445 44 T N -0.490 114.071 114.554 0.012 0.000 3.057 44 T HA 0.198 4.548 4.350 0.000 0.000 0.254 44 T C 2.104 176.700 174.700 -0.173 0.000 1.094 44 T CA 1.358 63.449 62.100 -0.014 0.000 1.088 44 T CB -0.166 68.674 68.868 -0.046 0.000 0.934 44 T HN 0.761 nan 8.240 nan 0.000 0.497 45 K N 1.679 121.949 120.400 -0.216 0.000 2.184 45 K HA -0.268 4.052 4.320 0.000 0.000 0.216 45 K C 2.255 178.820 176.600 -0.057 0.000 0.756 45 K CA 2.474 58.644 56.287 -0.195 0.000 0.992 45 K CB -1.866 30.592 32.500 -0.070 0.000 0.669 45 K HN 0.531 nan 8.250 nan 0.000 0.758 46 G N -0.276 108.549 108.800 0.043 0.000 3.042 46 G HA2 0.444 4.404 3.960 0.000 0.000 0.212 46 G HA3 0.444 4.404 3.960 0.000 0.000 0.212 46 G C 1.003 176.000 174.900 0.161 0.000 1.166 46 G CA 1.035 46.209 45.100 0.124 0.000 0.767 46 G HN 1.428 nan 8.290 nan 0.000 0.546 47 S N -0.005 115.791 115.700 0.160 0.000 2.817 47 S HA 0.301 4.771 4.470 0.000 0.000 0.333 47 S C 1.813 176.558 174.600 0.242 0.000 1.227 47 S CA 0.866 59.195 58.200 0.214 0.000 1.027 47 S CB -0.045 63.326 63.200 0.284 0.000 0.732 47 S HN 0.905 nan 8.310 nan 0.000 0.499 48 R N 2.110 122.764 120.500 0.257 0.000 2.127 48 R HA -0.054 4.286 4.340 0.000 0.000 0.238 48 R C 1.949 178.388 176.300 0.232 0.000 1.134 48 R CA 2.283 58.549 56.100 0.276 0.000 0.975 48 R CB -1.581 28.938 30.300 0.366 0.000 0.865 48 R HN 1.229 nan 8.270 nan 0.000 0.447 49 F N -0.021 119.875 119.950 -0.091 0.000 2.134 49 F HA -0.142 4.385 4.527 0.000 0.000 0.299 49 F C 2.134 177.779 175.800 -0.259 0.000 1.097 49 F CA 1.461 59.028 58.000 -0.722 0.000 1.264 49 F CB -0.485 38.073 39.000 -0.738 0.000 1.001 49 F HN 0.306 nan 8.300 nan 0.000 0.479 50 Y N 1.233 121.340 120.300 -0.322 0.000 2.133 50 Y HA 0.013 4.563 4.550 -0.000 0.000 0.287 50 Y C 2.615 178.354 175.900 -0.269 0.000 1.134 50 Y CA 1.497 59.385 58.100 -0.355 0.000 1.133 50 Y CB -1.161 37.246 38.460 -0.088 0.000 0.987 50 Y HN 0.098 nan 8.280 nan 0.000 0.502 51 G N 0.595 109.313 108.800 -0.137 0.000 2.547 51 G HA2 -0.438 3.522 3.960 0.000 0.000 0.221 51 G HA3 -0.438 3.522 3.960 0.000 0.000 0.221 51 G C 1.764 176.531 174.900 -0.222 0.000 1.140 51 G CA 1.249 46.242 45.100 -0.179 0.000 0.760 51 G HN 0.532 nan 8.290 nan 0.000 0.583 52 N N 0.279 118.859 118.700 -0.200 0.000 2.106 52 N HA -0.107 4.633 4.740 0.000 0.000 0.188 52 N C 2.022 177.362 175.510 -0.284 0.000 1.029 52 N CA 1.199 54.144 53.050 -0.174 0.000 0.848 52 N CB -0.142 38.292 38.487 -0.088 0.000 1.007 52 N HN 0.179 nan 8.380 nan 0.000 0.423 53 E N 1.037 120.952 120.200 -0.476 0.000 2.118 53 E HA -0.147 4.203 4.350 0.000 0.000 0.195 53 E C 2.088 178.475 176.600 -0.356 0.000 0.992 53 E CA 0.413 56.541 56.400 -0.454 0.000 0.804 53 E CB -0.333 29.009 29.700 -0.596 0.000 0.741 53 E HN 0.352 nan 8.360 nan 0.000 0.458 54 L N 1.143 122.089 121.223 -0.462 0.000 2.012 54 L HA -0.218 4.122 4.340 0.000 0.000 0.210 54 L C 2.732 179.467 176.870 -0.225 0.000 1.073 54 L CA 2.427 57.034 54.840 -0.388 0.000 0.748 54 L CB -1.776 40.007 42.059 -0.461 0.000 0.891 54 L HN 0.156 nan 8.230 nan 0.000 0.431 55 K N 0.161 120.445 120.400 -0.193 0.000 2.044 55 K HA -0.230 4.090 4.320 0.000 0.000 0.210 55 K C 2.065 178.605 176.600 -0.099 0.000 1.049 55 K CA 1.634 57.850 56.287 -0.119 0.000 0.927 55 K CB -0.709 31.736 32.500 -0.090 0.000 0.713 55 K HN 0.315 nan 8.250 nan 0.000 0.443 56 K N -0.292 120.040 120.400 -0.114 0.000 1.991 56 K HA -0.173 4.147 4.320 0.000 0.000 0.212 56 K C 2.718 179.275 176.600 -0.071 0.000 1.049 56 K CA 2.001 58.239 56.287 -0.082 0.000 0.932 56 K CB -0.797 31.645 32.500 -0.096 0.000 0.717 56 K HN 0.692 nan 8.250 nan 0.000 0.441 57 E N 1.663 121.808 120.200 -0.092 0.000 2.065 57 E HA -0.299 4.051 4.350 0.000 0.000 0.201 57 E C 2.290 178.859 176.600 -0.053 0.000 1.016 57 E CA 2.853 59.213 56.400 -0.068 0.000 0.818 57 E CB -1.156 28.493 29.700 -0.084 0.000 0.749 57 E HN 0.508 nan 8.360 nan 0.000 0.453 58 K N -0.472 119.888 120.400 -0.066 0.000 2.020 58 K HA -0.166 4.154 4.320 0.000 0.000 0.212 58 K C 2.717 179.297 176.600 -0.033 0.000 1.050 58 K CA 3.069 59.326 56.287 -0.050 0.000 0.929 58 K CB -1.725 30.740 32.500 -0.058 0.000 0.714 58 K HN 0.893 nan 8.250 nan 0.000 0.443 59 Q N 0.234 120.014 119.800 -0.033 0.000 2.170 59 Q HA 0.038 4.378 4.340 0.000 0.000 0.203 59 Q C 2.561 178.556 176.000 -0.008 0.000 0.976 59 Q CA 1.808 57.600 55.803 -0.019 0.000 0.858 59 Q CB -0.865 27.863 28.738 -0.017 0.000 0.907 59 Q HN 0.540 nan 8.270 nan 0.000 0.433 60 V N 1.819 121.728 119.914 -0.008 0.000 2.283 60 V HA -0.267 3.853 4.120 0.000 0.000 0.243 60 V C 2.106 178.206 176.094 0.009 0.000 1.039 60 V CA 1.675 63.979 62.300 0.007 0.000 1.016 60 V CB -0.678 31.149 31.823 0.008 0.000 0.650 60 V HN 0.670 nan 8.190 nan 0.000 0.449 61 N N 0.272 118.971 118.700 -0.002 0.000 2.137 61 N HA -0.255 4.485 4.740 0.000 0.000 0.190 61 N C 1.938 177.447 175.510 -0.001 0.000 1.017 61 N CA 1.832 54.881 53.050 -0.002 0.000 0.859 61 N CB -0.279 38.202 38.487 -0.011 0.000 1.002 61 N HN 0.543 nan 8.380 nan 0.000 0.428 62 Q N 1.511 121.309 119.800 -0.005 0.000 2.050 62 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 62 Q C 2.082 178.083 176.000 0.001 0.000 0.980 62 Q CA 1.417 57.217 55.803 -0.005 0.000 0.840 62 Q CB -0.260 28.474 28.738 -0.008 0.000 0.898 62 Q HN 0.254 nan 8.270 nan 0.000 0.424 63 R N -0.342 120.164 120.500 0.010 0.000 2.096 63 R HA -0.142 4.198 4.340 0.000 0.000 0.240 63 R C 2.260 178.573 176.300 0.022 0.000 1.139 63 R CA 1.911 58.024 56.100 0.021 0.000 0.952 63 R CB -0.435 29.888 30.300 0.038 0.000 0.854 63 R HN 0.408 nan 8.270 nan 0.000 0.436 64 I N 0.373 120.959 120.570 0.027 0.000 2.127 64 I HA -0.273 3.897 4.170 0.000 0.000 0.241 64 I C 2.438 178.556 176.117 0.003 0.000 1.075 64 I CA 1.576 62.891 61.300 0.026 0.000 1.334 64 I CB -0.509 37.507 38.000 0.027 0.000 1.040 64 I HN 0.280 nan 8.210 nan 0.000 0.405 65 E N 1.771 121.970 120.200 -0.001 0.000 2.114 65 E HA -0.262 4.088 4.350 0.000 0.000 0.199 65 E C 1.666 178.256 176.600 -0.017 0.000 1.008 65 E CA 2.128 58.523 56.400 -0.010 0.000 0.810 65 E CB -0.318 29.376 29.700 -0.009 0.000 0.739 65 E HN 0.526 nan 8.360 nan 0.000 0.456 66 N N -0.598 118.092 118.700 -0.016 0.000 2.080 66 N HA -0.136 4.604 4.740 0.000 0.000 0.189 66 N C 1.944 177.429 175.510 -0.040 0.000 1.036 66 N CA 1.284 54.320 53.050 -0.025 0.000 0.846 66 N CB -0.281 38.194 38.487 -0.020 0.000 1.015 66 N HN 0.226 nan 8.380 nan 0.000 0.423 67 M N 0.527 120.098 119.600 -0.048 0.000 2.106 67 M HA -0.198 4.282 4.480 0.000 0.000 0.259 67 M C 1.679 177.932 176.300 -0.079 0.000 1.068 67 M CA 1.471 56.717 55.300 -0.090 0.000 1.100 67 M CB 0.010 32.545 32.600 -0.107 0.000 1.351 67 M HN 0.154 nan 8.290 nan 0.000 0.404 68 M N 0.008 119.578 119.600 -0.050 0.000 2.086 68 M HA -0.212 4.268 4.480 0.000 0.000 0.261 68 M C 2.150 178.425 176.300 -0.043 0.000 1.067 68 M CA 1.824 57.099 55.300 -0.041 0.000 1.116 68 M CB -1.630 30.955 32.600 -0.026 0.000 1.348 68 M HN 0.332 nan 8.290 nan 0.000 0.407 69 Q N 0.670 120.447 119.800 -0.038 0.000 2.077 69 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 69 Q C 1.997 177.972 176.000 -0.043 0.000 0.989 69 Q CA 1.974 57.756 55.803 -0.035 0.000 0.853 69 Q CB -0.302 28.418 28.738 -0.030 0.000 0.907 69 Q HN 0.596 nan 8.270 nan 0.000 0.418 70 Q N -0.200 119.568 119.800 -0.054 0.000 2.050 70 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 70 Q C 2.067 178.027 176.000 -0.067 0.000 0.980 70 Q CA 1.527 57.293 55.803 -0.062 0.000 0.840 70 Q CB -0.302 28.389 28.738 -0.080 0.000 0.898 70 Q HN 0.316 nan 8.270 nan 0.000 0.424 71 K N 0.978 121.333 120.400 -0.076 0.000 2.015 71 K HA -0.264 4.056 4.320 0.000 0.000 0.216 71 K C 2.137 178.704 176.600 -0.055 0.000 1.052 71 K CA 1.558 57.801 56.287 -0.073 0.000 0.937 71 K CB -0.341 32.118 32.500 -0.068 0.000 0.719 71 K HN 0.183 nan 8.250 nan 0.000 0.446 72 A N 1.100 123.893 122.820 -0.046 0.000 1.940 72 A HA -0.255 4.065 4.320 0.000 0.000 0.221 72 A C 1.735 179.297 177.584 -0.036 0.000 1.190 72 A CA 2.041 54.056 52.037 -0.037 0.000 0.647 72 A CB -0.589 18.392 19.000 -0.032 0.000 0.821 72 A HN 0.642 nan 8.150 nan 0.000 0.457 73 Q N -0.614 119.164 119.800 -0.038 0.000 2.228 73 Q HA 0.343 4.683 4.340 0.000 0.000 0.211 73 Q C -0.531 175.446 176.000 -0.038 0.000 0.890 73 Q CA -0.263 55.520 55.803 -0.034 0.000 0.953 73 Q CB 0.034 28.753 28.738 -0.032 0.000 1.053 73 Q HN 0.674 nan 8.270 nan 0.000 0.471 74 I N 0.832 121.376 120.570 -0.043 0.000 2.488 74 I HA 0.187 4.357 4.170 0.000 0.000 0.299 74 I C 0.825 176.918 176.117 -0.041 0.000 0.984 74 I CA -0.622 60.649 61.300 -0.047 0.000 1.250 74 I CB 1.601 39.566 38.000 -0.059 0.000 1.389 74 I HN 0.013 nan 8.210 nan 0.000 0.488 75 T N 0.230 114.761 114.554 -0.039 0.000 2.936 75 T HA 0.168 4.518 4.350 0.000 0.000 0.282 75 T C 0.777 175.455 174.700 -0.037 0.000 1.003 75 T CA -0.607 61.473 62.100 -0.034 0.000 1.005 75 T CB 1.754 70.605 68.868 -0.029 0.000 1.097 75 T HN 0.507 nan 8.240 nan 0.000 0.532 76 S N -0.011 115.670 115.700 -0.032 0.000 2.522 76 S HA 0.072 4.542 4.470 0.000 0.000 0.227 76 S C 2.424 177.005 174.600 -0.032 0.000 0.986 76 S CA 1.331 59.512 58.200 -0.032 0.000 0.929 76 S CB -0.836 62.348 63.200 -0.027 0.000 0.769 76 S HN 0.854 nan 8.310 nan 0.000 0.529 77 Q N 0.346 120.128 119.800 -0.029 0.000 2.204 77 Q HA 0.149 4.489 4.340 0.000 0.000 0.198 77 Q C 1.800 177.781 176.000 -0.032 0.000 0.946 77 Q CA 0.923 56.710 55.803 -0.027 0.000 0.859 77 Q CB -0.762 27.963 28.738 -0.021 0.000 0.946 77 Q HN 0.753 nan 8.270 nan 0.000 0.474 78 Q N -0.408 119.371 119.800 -0.036 0.000 2.119 78 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 78 Q C 2.098 178.065 176.000 -0.055 0.000 0.972 78 Q CA 1.260 57.038 55.803 -0.042 0.000 0.847 78 Q CB -0.035 28.676 28.738 -0.045 0.000 0.903 78 Q HN 0.491 nan 8.270 nan 0.000 0.433 79 L N 0.759 121.948 121.223 -0.057 0.000 2.093 79 L HA -0.165 4.175 4.340 0.000 0.000 0.208 79 L C 2.665 179.495 176.870 -0.066 0.000 1.085 79 L CA 2.216 57.015 54.840 -0.069 0.000 0.755 79 L CB -0.650 41.371 42.059 -0.063 0.000 0.904 79 L HN 0.093 nan 8.230 nan 0.000 0.435 80 R N 0.055 120.525 120.500 -0.050 0.000 2.115 80 R HA -0.045 4.295 4.340 0.000 0.000 0.226 80 R C 2.351 178.626 176.300 -0.041 0.000 1.100 80 R CA 1.762 57.836 56.100 -0.043 0.000 0.980 80 R CB -1.723 28.558 30.300 -0.031 0.000 0.875 80 R HN 0.507 nan 8.270 nan 0.000 0.445 81 K N 0.407 120.782 120.400 -0.040 0.000 2.057 81 K HA 0.258 4.578 4.320 0.000 0.000 0.207 81 K C 2.629 179.201 176.600 -0.047 0.000 1.049 81 K CA 1.746 58.013 56.287 -0.034 0.000 0.931 81 K CB -1.034 31.448 32.500 -0.030 0.000 0.714 81 K HN 0.757 nan 8.250 nan 0.000 0.440 82 A N 0.226 123.001 122.820 -0.075 0.000 1.897 82 A HA -0.141 4.179 4.320 0.000 0.000 0.215 82 A C 2.359 179.871 177.584 -0.120 0.000 1.181 82 A CA 1.386 53.352 52.037 -0.120 0.000 0.620 82 A CB -0.235 18.666 19.000 -0.165 0.000 0.821 82 A HN 0.507 nan 8.150 nan 0.000 0.443 83 Q N -0.636 119.104 119.800 -0.100 0.000 2.096 83 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 83 Q C 2.109 178.076 176.000 -0.055 0.000 0.993 83 Q CA 1.930 57.679 55.803 -0.089 0.000 0.862 83 Q CB -0.628 28.068 28.738 -0.070 0.000 0.915 83 Q HN 0.609 nan 8.270 nan 0.000 0.416 84 L N 1.055 122.258 121.223 -0.033 0.000 2.017 84 L HA -0.196 4.144 4.340 0.000 0.000 0.208 84 L C 2.213 179.097 176.870 0.022 0.000 1.073 84 L CA 1.808 56.647 54.840 -0.002 0.000 0.745 84 L CB -0.575 41.486 42.059 0.002 0.000 0.894 84 L HN 0.207 nan 8.230 nan 0.000 0.432 85 Q N -1.048 118.758 119.800 0.010 0.000 2.084 85 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 85 Q C 2.165 178.225 176.000 0.099 0.000 0.978 85 Q CA 1.839 57.674 55.803 0.053 0.000 0.844 85 Q CB -0.339 28.413 28.738 0.024 0.000 0.898 85 Q HN 0.486 nan 8.270 nan 0.000 0.426 86 V N 1.297 121.215 119.914 0.007 0.000 2.548 86 V HA -0.194 3.926 4.120 0.000 0.000 0.249 86 V C 1.172 177.355 176.094 0.149 0.000 1.055 86 V CA 1.822 64.150 62.300 0.047 0.000 1.065 86 V CB -0.380 31.357 31.823 -0.143 0.000 0.681 86 V HN 0.248 nan 8.190 nan 0.000 0.462 87 D N -0.356 120.089 120.400 0.074 0.000 2.224 87 D HA -0.102 4.538 4.640 0.000 0.000 0.205 87 D C 2.289 178.655 176.300 0.111 0.000 0.965 87 D CA 0.752 54.799 54.000 0.078 0.000 0.852 87 D CB -0.153 40.666 40.800 0.032 0.000 0.947 87 D HN 0.303 nan 8.370 nan 0.000 0.494 88 R N -0.639 119.939 120.500 0.130 0.000 2.073 88 R HA -0.074 4.266 4.340 0.000 0.000 0.229 88 R C 1.996 178.396 176.300 0.166 0.000 1.120 88 R CA 0.712 56.889 56.100 0.128 0.000 0.967 88 R CB -0.329 30.047 30.300 0.128 0.000 0.862 88 R HN 0.169 nan 8.270 nan 0.000 0.436 89 F N 0.940 120.945 119.950 0.093 0.000 2.163 89 F HA 0.047 4.574 4.527 0.000 0.000 0.297 89 F C 2.018 177.872 175.800 0.091 0.000 1.094 89 F CA 1.291 59.352 58.000 0.101 0.000 1.290 89 F CB -0.325 38.764 39.000 0.149 0.000 1.017 89 F HN 0.104 nan 8.300 nan 0.000 0.483 90 A N 0.652 123.583 122.820 0.186 0.000 1.877 90 A HA -0.223 4.097 4.320 0.000 0.000 0.216 90 A C 2.381 179.969 177.584 0.006 0.000 1.186 90 A CA 1.690 53.792 52.037 0.108 0.000 0.620 90 A CB -1.023 18.112 19.000 0.224 0.000 0.822 90 A HN 0.546 nan 8.150 nan 0.000 0.443 91 M N -0.465 119.156 119.600 0.035 0.000 2.143 91 M HA -0.281 4.199 4.480 0.000 0.000 0.258 91 M C 1.899 178.175 176.300 -0.039 0.000 1.071 91 M CA 2.253 57.562 55.300 0.015 0.000 1.088 91 M CB -0.253 32.365 32.600 0.030 0.000 1.360 91 M HN 0.588 nan 8.290 nan 0.000 0.404 92 E N -0.061 120.078 120.200 -0.101 0.000 2.033 92 E HA -0.151 4.199 4.350 0.000 0.000 0.189 92 E C 1.986 178.478 176.600 -0.180 0.000 0.979 92 E CA 1.329 57.643 56.400 -0.143 0.000 0.802 92 E CB -0.249 29.333 29.700 -0.196 0.000 0.763 92 E HN 0.518 nan 8.360 nan 0.000 0.449 93 L N 1.193 122.246 121.223 -0.284 0.000 2.064 93 L HA -0.280 4.060 4.340 0.000 0.000 0.216 93 L C 2.658 179.451 176.870 -0.129 0.000 1.077 93 L CA 1.326 56.027 54.840 -0.232 0.000 0.766 93 L CB -0.455 41.485 42.059 -0.198 0.000 0.890 93 L HN 0.147 nan 8.230 nan 0.000 0.435 94 E N 0.215 120.366 120.200 -0.081 0.000 2.077 94 E HA -0.235 4.115 4.350 0.000 0.000 0.193 94 E C 2.365 178.934 176.600 -0.051 0.000 0.989 94 E CA 1.971 58.342 56.400 -0.048 0.000 0.800 94 E CB -0.247 29.444 29.700 -0.015 0.000 0.746 94 E HN 0.455 nan 8.360 nan 0.000 0.452 95 Q N -0.057 119.711 119.800 -0.054 0.000 2.061 95 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 95 Q C 2.117 178.086 176.000 -0.051 0.000 0.984 95 Q CA 2.221 57.996 55.803 -0.045 0.000 0.846 95 Q CB -1.284 27.428 28.738 -0.043 0.000 0.902 95 Q HN 0.434 nan 8.270 nan 0.000 0.421 96 S N -0.530 115.129 115.700 -0.069 0.000 2.685 96 S HA 0.288 4.758 4.470 0.000 0.000 0.240 96 S C 0.468 175.023 174.600 -0.074 0.000 0.967 96 S CA -0.333 57.826 58.200 -0.068 0.000 1.009 96 S CB -0.183 62.973 63.200 -0.074 0.000 0.776 96 S HN 0.611 nan 8.310 nan 0.000 0.467 97 R N 2.364 122.822 120.500 -0.069 0.000 2.449 97 R HA 0.105 4.445 4.340 0.000 0.000 0.296 97 R C -0.416 175.850 176.300 -0.057 0.000 1.047 97 R CA 0.141 56.199 56.100 -0.070 0.000 1.018 97 R CB 0.110 30.376 30.300 -0.057 0.000 0.962 97 R HN 0.564 nan 8.270 nan 0.000 0.428 98 N N 4.981 123.646 118.700 -0.058 0.000 2.511 98 N HA 0.158 4.898 4.740 0.000 0.000 0.249 98 N C -0.909 174.578 175.510 -0.039 0.000 0.971 98 N CA -0.586 52.437 53.050 -0.045 0.000 0.938 98 N CB 0.699 39.159 38.487 -0.045 0.000 1.131 98 N HN 0.455 nan 8.380 nan 0.000 0.505 99 L N 2.951 124.154 121.223 -0.033 0.000 3.141 99 L HA 0.317 4.657 4.340 0.000 0.000 0.267 99 L C 1.147 178.002 176.870 -0.024 0.000 1.281 99 L CA -0.066 54.756 54.840 -0.030 0.000 1.037 99 L CB 0.718 42.758 42.059 -0.030 0.000 1.407 99 L HN 0.450 nan 8.230 nan 0.000 0.566 100 S N -1.170 114.518 115.700 -0.020 0.000 2.478 100 S HA 0.168 4.638 4.470 0.000 0.000 0.222 100 S C 0.885 175.480 174.600 -0.008 0.000 1.008 100 S CA 0.179 58.370 58.200 -0.015 0.000 0.928 100 S CB -0.115 63.077 63.200 -0.013 0.000 0.781 100 S HN 0.530 nan 8.310 nan 0.000 0.518 101 N N 1.241 119.938 118.700 -0.005 0.000 2.476 101 N HA 0.318 5.058 4.740 0.000 0.000 0.276 101 N C -1.049 174.459 175.510 -0.002 0.000 1.204 101 N CA 0.088 53.141 53.050 0.004 0.000 0.974 101 N CB 1.044 39.539 38.487 0.013 0.000 1.204 101 N HN -0.069 nan 8.380 nan 0.000 0.543 102 T N 1.617 116.175 114.554 0.007 0.000 2.963 102 T HA 0.358 4.708 4.350 0.000 0.000 0.328 102 T C -0.129 174.585 174.700 0.023 0.000 1.048 102 T CA -0.510 61.593 62.100 0.005 0.000 1.033 102 T CB 0.310 69.180 68.868 0.003 0.000 1.010 102 T HN 0.245 nan 8.240 nan 0.000 0.469 103 I N 3.264 123.847 120.570 0.021 0.000 2.428 103 I HA 0.540 4.710 4.170 0.000 0.000 0.296 103 I C 0.029 176.197 176.117 0.085 0.000 0.985 103 I CA -0.947 60.382 61.300 0.049 0.000 1.260 103 I CB 1.522 39.531 38.000 0.015 0.000 1.389 103 I HN 0.251 nan 8.210 nan 0.000 0.484 104 V N 5.080 125.074 119.914 0.134 0.000 2.577 104 V HA 0.311 4.431 4.120 0.000 0.000 0.303 104 V C -0.227 175.998 176.094 0.218 0.000 1.042 104 V CA -0.685 61.690 62.300 0.125 0.000 0.872 104 V CB 2.042 33.882 31.823 0.028 0.000 0.998 104 V HN 0.690 nan 8.190 nan 0.000 0.423 105 H N 5.590 124.731 119.070 0.119 0.000 2.476 105 H HA 0.616 5.172 4.556 0.000 0.000 0.328 105 H C -1.315 173.977 175.328 -0.060 0.000 1.073 105 H CA -0.550 55.513 56.048 0.023 0.000 1.229 105 H CB 1.540 31.323 29.762 0.036 0.000 1.432 105 H HN 0.574 nan 8.280 nan 0.000 0.477 106 I N 4.969 125.224 120.570 -0.526 0.000 2.378 106 I HA 0.119 4.289 4.170 0.000 0.000 0.291 106 I C -0.217 175.597 176.117 -0.505 0.000 0.992 106 I CA -0.479 60.601 61.300 -0.367 0.000 1.154 106 I CB 1.723 39.559 38.000 -0.274 0.000 1.315 106 I HN 0.507 nan 8.210 nan 0.000 0.448 107 D N 8.034 128.272 120.400 -0.269 0.000 2.593 107 D HA 0.262 4.902 4.640 0.000 0.000 0.251 107 D C -0.599 175.615 176.300 -0.143 0.000 1.140 107 D CA -0.574 53.307 54.000 -0.198 0.000 0.855 107 D CB 1.535 42.331 40.800 -0.008 0.000 1.267 107 D HN 0.207 nan 8.370 nan 0.000 0.532 108 M N 2.366 121.845 119.600 -0.201 0.000 2.238 108 M HA 0.091 4.571 4.480 0.000 0.000 0.350 108 M C -0.128 176.132 176.300 -0.068 0.000 1.321 108 M CA 0.146 55.357 55.300 -0.147 0.000 1.097 108 M CB 0.196 32.645 32.600 -0.253 0.000 1.713 108 M HN 0.252 nan 8.290 nan 0.000 0.455 109 D N 3.485 123.848 120.400 -0.062 0.000 2.339 109 D HA 0.298 4.938 4.640 0.000 0.000 0.256 109 D C 0.871 177.081 176.300 -0.150 0.000 1.214 109 D CA 0.277 54.203 54.000 -0.123 0.000 0.877 109 D CB 0.697 41.372 40.800 -0.208 0.000 1.111 109 D HN 0.749 nan 8.370 nan 0.000 0.478 110 A N 2.929 125.676 122.820 -0.121 0.000 2.790 110 A HA -0.340 3.980 4.320 0.000 0.000 0.277 110 A C 1.298 178.886 177.584 0.006 0.000 1.435 110 A CA 0.767 52.755 52.037 -0.081 0.000 0.877 110 A CB -2.290 16.590 19.000 -0.199 0.000 1.007 110 A HN 0.555 nan 8.150 nan 0.000 0.613 111 F N -0.657 119.212 119.950 -0.135 0.000 2.659 111 F HA -0.433 4.094 4.527 0.000 0.000 0.288 111 F C 2.033 177.775 175.800 -0.097 0.000 1.265 111 F CA 2.600 60.540 58.000 -0.100 0.000 1.439 111 F CB -1.361 37.583 39.000 -0.094 0.000 0.807 111 F HN 0.521 nan 8.300 nan 0.000 0.572 112 Y N -0.296 119.602 120.300 -0.670 0.000 1.997 112 Y HA -0.369 4.181 4.550 0.000 0.000 0.265 112 Y C 2.629 178.219 175.900 -0.516 0.000 1.193 112 Y CA 1.007 58.454 58.100 -1.088 0.000 1.106 112 Y CB -1.227 36.681 38.460 -0.921 0.000 0.940 112 Y HN 0.373 nan 8.280 nan 0.000 0.494 113 A N -0.071 122.691 122.820 -0.095 0.000 2.125 113 A HA -0.071 4.249 4.320 0.000 0.000 0.219 113 A C 2.221 179.773 177.584 -0.052 0.000 1.156 113 A CA 1.368 53.374 52.037 -0.052 0.000 0.671 113 A CB -0.875 18.108 19.000 -0.027 0.000 0.794 113 A HN 0.502 nan 8.150 nan 0.000 0.459 114 A N -0.810 121.968 122.820 -0.070 0.000 1.970 114 A HA 0.184 4.504 4.320 0.000 0.000 0.216 114 A C 2.111 179.673 177.584 -0.036 0.000 1.170 114 A CA 1.317 53.325 52.037 -0.048 0.000 0.645 114 A CB -0.453 18.529 19.000 -0.029 0.000 0.816 114 A HN 0.293 nan 8.150 nan 0.000 0.447 115 V N 0.572 120.447 119.914 -0.065 0.000 2.283 115 V HA -0.145 3.975 4.120 0.000 0.000 0.243 115 V C 2.047 178.141 176.094 -0.001 0.000 1.039 115 V CA 1.733 64.019 62.300 -0.024 0.000 1.016 115 V CB -0.720 31.100 31.823 -0.005 0.000 0.650 115 V HN 0.501 nan 8.190 nan 0.000 0.449 116 E N 0.191 120.397 120.200 0.011 0.000 2.501 116 E HA -0.196 4.154 4.350 0.000 0.000 0.203 116 E C 1.820 178.416 176.600 -0.008 0.000 1.072 116 E CA 1.605 58.007 56.400 0.003 0.000 0.885 116 E CB -0.594 29.111 29.700 0.008 0.000 0.813 116 E HN 0.697 nan 8.360 nan 0.000 0.556 117 M N 0.380 119.974 119.600 -0.010 0.000 2.501 117 M HA 0.095 4.575 4.480 0.000 0.000 0.261 117 M C 2.200 178.497 176.300 -0.006 0.000 1.129 117 M CA 1.525 56.820 55.300 -0.008 0.000 1.126 117 M CB -0.691 31.902 32.600 -0.011 0.000 1.359 117 M HN 0.229 nan 8.290 nan 0.000 0.471 118 R N -1.214 119.282 120.500 -0.006 0.000 2.195 118 R HA 0.160 4.500 4.340 0.000 0.000 0.197 118 R C 0.754 177.049 176.300 -0.008 0.000 0.990 118 R CA 1.070 57.167 56.100 -0.005 0.000 1.048 118 R CB -0.590 29.709 30.300 -0.002 0.000 0.997 118 R HN 0.396 nan 8.270 nan 0.000 0.502 119 D N 1.096 121.488 120.400 -0.013 0.000 2.378 119 D HA 0.037 4.677 4.640 0.000 0.000 0.227 119 D C -0.220 176.068 176.300 -0.020 0.000 1.012 119 D CA 1.215 55.203 54.000 -0.020 0.000 0.905 119 D CB 0.391 41.173 40.800 -0.031 0.000 0.895 119 D HN 0.575 nan 8.370 nan 0.000 0.532 120 N N -0.257 118.435 118.700 -0.014 0.000 2.728 120 N HA 0.122 4.862 4.740 0.000 0.000 0.221 120 N C -2.032 173.473 175.510 -0.008 0.000 1.412 120 N CA -0.705 52.337 53.050 -0.013 0.000 1.003 120 N CB -0.384 38.093 38.487 -0.016 0.000 1.525 120 N HN -0.158 nan 8.380 nan 0.000 0.552 121 P HA -0.149 nan 4.420 nan 0.000 0.221 121 P C 1.638 178.937 177.300 -0.002 0.000 1.140 121 P CA 2.258 65.356 63.100 -0.003 0.000 0.797 121 P CB 0.039 31.738 31.700 -0.002 0.000 0.756 122 E N -0.468 119.730 120.200 -0.003 0.000 2.515 122 E HA -0.081 4.269 4.350 0.000 0.000 0.201 122 E C 1.097 177.697 176.600 0.001 0.000 1.071 122 E CA 1.230 57.629 56.400 -0.001 0.000 0.880 122 E CB -1.234 28.464 29.700 -0.003 0.000 0.828 122 E HN 0.373 nan 8.360 nan 0.000 0.540 123 L N -5.877 115.346 121.223 0.001 0.000 3.483 123 L HA 0.562 4.902 4.340 0.000 0.000 0.327 123 L C 1.244 178.119 176.870 0.009 0.000 1.318 123 L CA 0.105 54.948 54.840 0.005 0.000 0.979 123 L CB -0.140 41.921 42.059 0.002 0.000 1.404 123 L HN -0.071 nan 8.230 nan 0.000 0.615 124 K N -0.689 119.714 120.400 0.005 0.000 2.708 124 K HA 0.656 4.976 4.320 0.000 0.000 0.219 124 K C 0.688 177.286 176.600 -0.003 0.000 1.068 124 K CA 0.868 57.157 56.287 0.004 0.000 1.212 124 K CB -1.169 31.331 32.500 -0.000 0.000 0.978 124 K HN 0.695 nan 8.250 nan 0.000 0.475 125 D N -1.476 118.923 120.400 -0.001 0.000 2.368 125 D HA 0.360 5.000 4.640 0.000 0.000 0.305 125 D C 0.784 177.072 176.300 -0.020 0.000 1.143 125 D CA 0.652 54.629 54.000 -0.037 0.000 0.847 125 D CB -0.069 40.712 40.800 -0.033 0.000 1.357 125 D HN 0.718 nan 8.370 nan 0.000 0.526 126 K N 1.027 121.468 120.400 0.068 0.000 2.208 126 K HA 0.787 5.107 4.320 0.000 0.000 0.247 126 K C -3.113 173.610 176.600 0.205 0.000 0.953 126 K CA -1.796 54.584 56.287 0.155 0.000 0.837 126 K CB 0.704 33.246 32.500 0.070 0.000 1.131 126 K HN 0.080 nan 8.250 nan 0.000 0.431 127 P HA 0.198 nan 4.420 nan 0.000 0.263 127 P C -0.506 176.728 177.300 -0.111 0.000 1.195 127 P CA 0.126 63.139 63.100 -0.145 0.000 0.762 127 P CB -0.077 31.239 31.700 -0.641 0.000 0.799 128 I N -0.215 120.314 120.570 -0.069 0.000 2.894 128 I HA 0.925 5.095 4.170 0.000 0.000 0.302 128 I C -1.518 174.569 176.117 -0.050 0.000 1.188 128 I CA -1.452 59.816 61.300 -0.053 0.000 1.014 128 I CB 2.741 40.731 38.000 -0.018 0.000 1.242 128 I HN 0.272 nan 8.210 nan 0.000 0.430 129 A N 4.164 126.956 122.820 -0.046 0.000 2.459 129 A HA 0.695 5.015 4.320 0.000 0.000 0.296 129 A C -1.196 176.376 177.584 -0.019 0.000 1.039 129 A CA -0.591 51.424 52.037 -0.036 0.000 0.698 129 A CB 1.758 20.726 19.000 -0.053 0.000 1.261 129 A HN 0.562 nan 8.150 nan 0.000 0.405 130 V N 2.627 122.540 119.914 -0.002 0.000 2.432 130 V HA 0.698 4.818 4.120 0.000 0.000 0.271 130 V C 0.975 177.088 176.094 0.032 0.000 1.046 130 V CA 1.414 63.728 62.300 0.023 0.000 0.945 130 V CB 0.290 32.150 31.823 0.062 0.000 0.992 130 V HN 1.790 nan 8.190 nan 0.000 0.471 131 G N 4.215 113.027 108.800 0.020 0.000 2.491 131 G HA2 0.399 4.359 3.960 0.000 0.000 0.183 131 G HA3 0.399 4.359 3.960 0.000 0.000 0.183 131 G C -0.469 174.440 174.900 0.016 0.000 1.221 131 G CA 0.241 45.358 45.100 0.028 0.000 0.996 131 G HN 1.090 nan 8.290 nan 0.000 0.474 132 S N -1.934 113.774 115.700 0.014 0.000 2.998 132 S HA 0.632 5.102 4.470 0.000 0.000 0.323 132 S C 0.875 175.480 174.600 0.008 0.000 1.141 132 S CA 0.401 58.612 58.200 0.018 0.000 0.873 132 S CB 1.485 64.707 63.200 0.037 0.000 1.315 132 S HN 0.940 nan 8.310 nan 0.000 0.637 133 M N 1.164 120.784 119.600 0.034 0.000 2.556 133 M HA 0.408 4.888 4.480 0.000 0.000 0.245 133 M C 1.312 177.656 176.300 0.072 0.000 1.128 133 M CA 0.791 56.129 55.300 0.063 0.000 1.069 133 M CB -0.787 31.877 32.600 0.106 0.000 1.469 133 M HN 0.635 nan 8.290 nan 0.000 0.494 134 S N -0.573 115.149 115.700 0.038 0.000 2.497 134 S HA 0.369 4.839 4.470 0.000 0.000 0.221 134 S C 0.301 174.861 174.600 -0.065 0.000 1.037 134 S CA 0.093 58.309 58.200 0.027 0.000 0.920 134 S CB 0.302 63.534 63.200 0.053 0.000 0.800 134 S HN 0.480 nan 8.310 nan 0.000 0.505 135 M N 0.580 120.144 119.600 -0.059 0.000 2.605 135 M HA 0.425 4.905 4.480 0.000 0.000 0.281 135 M C -2.641 173.633 176.300 -0.043 0.000 1.166 135 M CA -0.344 54.912 55.300 -0.073 0.000 0.875 135 M CB 1.008 33.591 32.600 -0.029 0.000 1.732 135 M HN -0.042 nan 8.290 nan 0.000 0.504 136 L N 2.596 123.788 121.223 -0.051 0.000 2.341 136 L HA 0.556 4.896 4.340 0.000 0.000 0.278 136 L C 0.590 177.456 176.870 -0.007 0.000 1.005 136 L CA -0.681 54.143 54.840 -0.028 0.000 0.818 136 L CB 1.904 43.931 42.059 -0.053 0.000 1.259 136 L HN 0.894 nan 8.230 nan 0.000 0.418 137 S N 0.636 116.350 115.700 0.024 0.000 2.383 137 S HA -0.005 4.465 4.470 0.000 0.000 0.227 137 S C 0.633 175.193 174.600 -0.066 0.000 1.026 137 S CA 1.408 59.615 58.200 0.011 0.000 0.981 137 S CB 0.028 63.292 63.200 0.107 0.000 0.818 137 S HN 0.933 nan 8.310 nan 0.000 0.472 138 T N -1.599 112.927 114.554 -0.046 0.000 2.661 138 T HA 0.517 4.867 4.350 0.000 0.000 0.303 138 T C -1.549 173.137 174.700 -0.023 0.000 1.658 138 T CA -0.584 61.488 62.100 -0.047 0.000 0.974 138 T CB 1.398 70.217 68.868 -0.082 0.000 1.857 138 T HN 0.295 nan 8.240 nan 0.000 0.475 139 S N 0.557 116.257 115.700 0.000 0.000 2.535 139 S HA 0.559 5.029 4.470 0.000 0.000 0.272 139 S C -0.675 173.962 174.600 0.063 0.000 1.149 139 S CA -1.050 57.155 58.200 0.008 0.000 0.888 139 S CB 1.219 64.412 63.200 -0.012 0.000 1.110 139 S HN 1.239 nan 8.310 nan 0.000 0.463 140 N N 1.939 120.672 118.700 0.055 0.000 2.237 140 N HA -0.063 4.677 4.740 0.000 0.000 0.222 140 N C 0.544 176.210 175.510 0.260 0.000 1.311 140 N CA -0.041 53.069 53.050 0.100 0.000 0.880 140 N CB -0.042 38.492 38.487 0.079 0.000 1.106 140 N HN 0.834 nan 8.380 nan 0.000 0.435 141 Y N -1.706 118.636 120.300 0.069 0.000 2.421 141 Y HA -0.209 4.341 4.550 0.000 0.000 0.292 141 Y C 2.439 178.426 175.900 0.145 0.000 1.136 141 Y CA 0.910 59.062 58.100 0.086 0.000 1.255 141 Y CB -0.165 38.343 38.460 0.080 0.000 0.991 141 Y HN 0.714 nan 8.280 nan 0.000 0.552 142 H N -0.004 119.203 119.070 0.228 0.000 2.403 142 H HA -0.002 4.554 4.556 -0.000 0.000 0.298 142 H C 1.991 177.470 175.328 0.252 0.000 1.059 142 H CA 1.214 57.387 56.048 0.208 0.000 1.363 142 H CB -0.043 29.811 29.762 0.152 0.000 1.410 142 H HN 0.162 nan 8.280 nan 0.000 0.528 143 A N 0.122 122.906 122.820 -0.060 0.000 2.206 143 A HA 0.070 4.390 4.320 0.000 0.000 0.211 143 A C 2.144 179.731 177.584 0.005 0.000 1.158 143 A CA 0.437 52.316 52.037 -0.263 0.000 0.761 143 A CB -0.241 18.607 19.000 -0.252 0.000 0.801 143 A HN 0.424 nan 8.150 nan 0.000 0.473 144 R N -1.146 119.416 120.500 0.104 0.000 2.210 144 R HA 0.034 4.375 4.340 0.000 0.000 0.203 144 R C 2.291 178.657 176.300 0.111 0.000 1.010 144 R CA 0.800 56.951 56.100 0.085 0.000 1.008 144 R CB -0.121 30.200 30.300 0.036 0.000 0.923 144 R HN 0.432 nan 8.270 nan 0.000 0.469 145 R N 0.306 120.916 120.500 0.182 0.000 2.339 145 R HA -0.032 4.308 4.340 0.000 0.000 0.199 145 R C 0.933 177.215 176.300 -0.029 0.000 1.018 145 R CA 1.007 57.147 56.100 0.067 0.000 1.036 145 R CB -0.998 29.331 30.300 0.048 0.000 0.899 145 R HN 0.156 nan 8.270 nan 0.000 0.473 146 F N -1.745 118.152 119.950 -0.088 0.000 2.682 146 F HA 0.416 4.943 4.527 0.000 0.000 0.308 146 F C 1.985 177.750 175.800 -0.058 0.000 1.093 146 F CA -0.129 57.826 58.000 -0.075 0.000 1.244 146 F CB 0.886 39.831 39.000 -0.093 0.000 1.052 146 F HN 0.327 nan 8.300 nan 0.000 0.573 147 G N -0.053 108.824 108.800 0.128 0.000 2.234 147 G HA2 -0.274 3.686 3.960 0.000 0.000 0.235 147 G HA3 -0.274 3.686 3.960 0.000 0.000 0.235 147 G C 0.243 175.166 174.900 0.037 0.000 0.997 147 G CA 0.025 45.156 45.100 0.053 0.000 0.623 147 G HN 0.072 nan 8.290 nan 0.000 0.514 148 V N 2.277 122.221 119.914 0.049 0.000 2.459 148 V HA 0.452 4.572 4.120 0.000 0.000 0.255 148 V C 1.276 177.363 176.094 -0.012 0.000 1.015 148 V CA 1.594 63.889 62.300 -0.009 0.000 1.163 148 V CB -1.252 30.535 31.823 -0.060 0.000 1.109 148 V HN 0.945 nan 8.190 nan 0.000 0.473 149 R N 3.495 123.985 120.500 -0.017 0.000 2.810 149 R HA 0.913 5.253 4.340 0.000 0.000 0.245 149 R C 0.432 176.717 176.300 -0.026 0.000 1.168 149 R CA -0.200 55.892 56.100 -0.012 0.000 1.096 149 R CB 0.539 30.833 30.300 -0.010 0.000 1.259 149 R HN 1.015 nan 8.270 nan 0.000 0.518 150 A N -1.140 121.668 122.820 -0.020 0.000 2.366 150 A HA 0.549 4.869 4.320 0.000 0.000 0.249 150 A C 1.427 178.993 177.584 -0.030 0.000 1.084 150 A CA 0.812 52.832 52.037 -0.028 0.000 0.794 150 A CB -0.258 18.724 19.000 -0.029 0.000 1.034 150 A HN 2.641 nan 8.150 nan 0.000 0.491 151 A N -0.474 122.327 122.820 -0.033 0.000 3.021 151 A HA -0.176 4.144 4.320 0.000 0.000 0.257 151 A C 0.381 177.926 177.584 -0.066 0.000 1.277 151 A CA 1.578 53.596 52.037 -0.033 0.000 1.012 151 A CB -2.374 16.621 19.000 -0.009 0.000 1.147 151 A HN 1.417 nan 8.150 nan 0.000 0.861 152 M N -0.005 119.541 119.600 -0.090 0.000 2.300 152 M HA 0.530 5.010 4.480 0.000 0.000 0.348 152 M C -2.649 173.519 176.300 -0.220 0.000 1.151 152 M CA -2.262 52.953 55.300 -0.141 0.000 1.046 152 M CB 1.366 33.899 32.600 -0.113 0.000 1.647 152 M HN 0.011 nan 8.290 nan 0.000 0.451 153 P HA 0.058 nan 4.420 nan 0.000 0.267 153 P C 0.238 177.231 177.300 -0.512 0.000 1.200 153 P CA 0.244 63.010 63.100 -0.556 0.000 0.772 153 P CB 0.578 31.637 31.700 -1.069 0.000 0.855 154 G N 2.052 110.633 108.800 -0.365 0.000 2.421 154 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 154 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 154 G C 1.116 175.923 174.900 -0.155 0.000 1.171 154 G CA 0.722 45.710 45.100 -0.187 0.000 0.775 154 G HN 0.602 nan 8.290 nan 0.000 0.543 155 F N 0.744 120.679 119.950 -0.025 0.000 2.171 155 F HA 0.117 4.644 4.527 0.000 0.000 0.300 155 F C 2.298 178.085 175.800 -0.021 0.000 1.090 155 F CA 0.430 58.418 58.000 -0.020 0.000 1.293 155 F CB -0.703 38.287 39.000 -0.016 0.000 1.013 155 F HN 0.112 nan 8.300 nan 0.000 0.486 156 I N 1.292 121.649 120.570 -0.354 0.000 2.113 156 I HA -0.285 3.885 4.170 0.000 0.000 0.238 156 I C 2.951 179.028 176.117 -0.067 0.000 1.070 156 I CA 1.454 62.682 61.300 -0.119 0.000 1.332 156 I CB -1.016 36.813 38.000 -0.285 0.000 1.044 156 I HN 0.310 nan 8.210 nan 0.000 0.402 157 A N 1.002 123.742 122.820 -0.132 0.000 1.927 157 A HA -0.337 3.983 4.320 0.000 0.000 0.220 157 A C 2.566 180.119 177.584 -0.052 0.000 1.185 157 A CA 3.010 54.996 52.037 -0.084 0.000 0.639 157 A CB -1.075 17.860 19.000 -0.108 0.000 0.820 157 A HN 0.438 nan 8.150 nan 0.000 0.451 158 K N -0.186 120.195 120.400 -0.032 0.000 2.057 158 K HA -0.017 4.303 4.320 0.000 0.000 0.206 158 K C 2.027 178.642 176.600 0.024 0.000 1.050 158 K CA 1.470 57.752 56.287 -0.007 0.000 0.935 158 K CB -0.607 31.906 32.500 0.023 0.000 0.715 158 K HN 0.551 nan 8.250 nan 0.000 0.439 159 R N -0.288 120.246 120.500 0.057 0.000 2.340 159 R HA 0.136 4.476 4.340 0.000 0.000 0.215 159 R C 0.058 176.392 176.300 0.057 0.000 1.017 159 R CA 0.270 56.411 56.100 0.070 0.000 1.111 159 R CB -0.219 30.148 30.300 0.111 0.000 1.049 159 R HN 0.325 nan 8.270 nan 0.000 0.490 160 L N -1.801 119.451 121.223 0.048 0.000 3.360 160 L HA 0.194 4.534 4.340 0.000 0.000 0.303 160 L C -0.709 176.232 176.870 0.118 0.000 1.218 160 L CA 0.153 55.038 54.840 0.074 0.000 1.059 160 L CB 1.408 43.503 42.059 0.061 0.000 1.468 160 L HN 0.173 nan 8.230 nan 0.000 0.614 161 C N -0.616 118.714 119.300 0.050 0.000 2.656 161 C HA 0.273 4.733 4.460 0.000 0.000 0.339 161 C C -1.682 173.281 174.990 -0.045 0.000 0.788 161 C CA -0.587 58.431 59.018 -0.001 0.000 0.990 161 C CB 0.004 27.580 27.740 -0.274 0.000 1.496 161 C HN 0.117 nan 8.230 nan 0.000 0.674 162 P HA -0.118 nan 4.420 nan 0.000 0.218 162 P C 1.349 178.641 177.300 -0.015 0.000 1.150 162 P CA 2.451 65.554 63.100 0.005 0.000 0.841 162 P CB 0.224 31.941 31.700 0.027 0.000 0.784 163 Q N -0.568 119.218 119.800 -0.024 0.000 2.414 163 Q HA 0.249 4.589 4.340 0.000 0.000 0.286 163 Q C 0.035 175.979 176.000 -0.093 0.000 0.941 163 Q CA 0.036 55.820 55.803 -0.032 0.000 0.951 163 Q CB -1.390 27.352 28.738 0.008 0.000 1.188 163 Q HN 0.153 nan 8.270 nan 0.000 0.418 164 L N 0.314 121.475 121.223 -0.103 0.000 2.296 164 L HA 0.690 5.030 4.340 0.000 0.000 0.286 164 L C -0.990 175.836 176.870 -0.074 0.000 1.023 164 L CA -1.266 53.495 54.840 -0.131 0.000 0.812 164 L CB 1.803 43.764 42.059 -0.163 0.000 1.223 164 L HN 0.279 nan 8.230 nan 0.000 0.421 165 I N 6.438 126.969 120.570 -0.065 0.000 2.315 165 I HA 0.372 4.542 4.170 0.000 0.000 0.291 165 I C -0.160 175.933 176.117 -0.039 0.000 1.006 165 I CA 0.020 61.297 61.300 -0.039 0.000 1.265 165 I CB 1.071 39.055 38.000 -0.026 0.000 1.387 165 I HN 0.421 nan 8.210 nan 0.000 0.475 166 I N 6.791 127.344 120.570 -0.029 0.000 2.330 166 I HA 0.352 4.522 4.170 0.000 0.000 0.289 166 I C -0.626 175.481 176.117 -0.017 0.000 1.001 166 I CA -0.777 60.508 61.300 -0.025 0.000 1.193 166 I CB 1.281 39.268 38.000 -0.021 0.000 1.345 166 I HN 0.172 nan 8.210 nan 0.000 0.461 167 V N 8.512 128.416 119.914 -0.016 0.000 2.394 167 V HA 0.332 4.452 4.120 0.000 0.000 0.282 167 V C -2.155 173.927 176.094 -0.020 0.000 1.031 167 V CA -1.853 60.436 62.300 -0.018 0.000 0.881 167 V CB 1.379 33.192 31.823 -0.017 0.000 0.982 167 V HN 0.544 nan 8.190 nan 0.000 0.451 168 P HA 0.227 nan 4.420 nan 0.000 0.269 168 P C -2.606 174.645 177.300 -0.083 0.000 1.215 168 P CA -1.044 62.035 63.100 -0.036 0.000 0.780 168 P CB -0.021 31.661 31.700 -0.030 0.000 0.898 169 P HA 0.100 nan 4.420 nan 0.000 0.269 169 P C -0.413 176.609 177.300 -0.463 0.000 1.209 169 P CA 0.452 63.362 63.100 -0.317 0.000 0.776 169 P CB 0.337 31.727 31.700 -0.517 0.000 0.876 170 N N 2.015 120.211 118.700 -0.840 0.000 2.813 170 N HA 0.165 4.905 4.740 0.000 0.000 0.282 170 N C 0.518 175.294 175.510 -1.225 0.000 1.748 170 N CA -0.203 52.345 53.050 -0.836 0.000 0.860 170 N CB -0.025 38.041 38.487 -0.702 0.000 1.204 170 N HN 0.311 nan 8.380 nan 0.000 0.490 171 F N 1.338 120.913 119.950 -0.625 0.000 2.115 171 F HA -0.277 4.250 4.527 -0.000 0.000 0.300 171 F C 2.619 178.225 175.800 -0.323 0.000 1.092 171 F CA 2.175 59.924 58.000 -0.418 0.000 1.245 171 F CB -0.316 38.599 39.000 -0.142 0.000 0.995 171 F HN 0.368 nan 8.300 nan 0.000 0.481 172 D N -0.050 120.292 120.400 -0.097 0.000 2.178 172 D HA -0.211 4.429 4.640 0.000 0.000 0.201 172 D C 1.999 178.224 176.300 -0.126 0.000 0.980 172 D CA 1.604 55.561 54.000 -0.071 0.000 0.842 172 D CB -0.718 40.041 40.800 -0.067 0.000 0.948 172 D HN 0.378 nan 8.370 nan 0.000 0.472 173 K N -1.558 118.665 120.400 -0.295 0.000 2.228 173 K HA 0.022 4.342 4.320 0.000 0.000 0.202 173 K C 1.767 178.271 176.600 -0.161 0.000 1.051 173 K CA 0.436 56.570 56.287 -0.254 0.000 0.960 173 K CB -0.172 32.126 32.500 -0.336 0.000 0.743 173 K HN 0.673 nan 8.250 nan 0.000 0.458 174 Y N 0.074 120.255 120.300 -0.199 0.000 2.243 174 Y HA -0.054 4.496 4.550 0.000 0.000 0.293 174 Y C 2.200 178.151 175.900 0.085 0.000 1.124 174 Y CA 0.370 58.313 58.100 -0.261 0.000 1.159 174 Y CB 0.105 38.260 38.460 -0.508 0.000 1.008 174 Y HN -0.045 nan 8.280 nan 0.000 0.527 175 R N 0.396 121.040 120.500 0.240 0.000 2.152 175 R HA -0.144 4.196 4.340 0.000 0.000 0.232 175 R C 2.407 178.815 176.300 0.179 0.000 1.117 175 R CA 0.814 57.055 56.100 0.234 0.000 0.981 175 R CB -0.416 29.980 30.300 0.159 0.000 0.870 175 R HN 0.305 nan 8.270 nan 0.000 0.451 176 A N 0.882 123.775 122.820 0.121 0.000 1.835 176 A HA -0.125 4.195 4.320 0.000 0.000 0.215 176 A C 2.328 179.991 177.584 0.131 0.000 1.199 176 A CA 1.509 53.599 52.037 0.088 0.000 0.615 176 A CB -0.772 18.248 19.000 0.033 0.000 0.838 176 A HN 0.098 nan 8.150 nan 0.000 0.444 177 V N 0.152 120.170 119.914 0.174 0.000 2.453 177 V HA -0.252 3.868 4.120 0.000 0.000 0.252 177 V C 2.797 179.044 176.094 0.255 0.000 1.068 177 V CA 2.386 64.820 62.300 0.224 0.000 1.070 177 V CB -1.005 31.006 31.823 0.313 0.000 0.664 177 V HN 0.684 nan 8.190 nan 0.000 0.461 178 S N 0.097 115.996 115.700 0.331 0.000 2.348 178 S HA -0.245 4.225 4.470 0.000 0.000 0.221 178 S C 2.330 177.008 174.600 0.130 0.000 1.033 178 S CA 2.275 60.605 58.200 0.217 0.000 1.010 178 S CB -0.327 63.032 63.200 0.266 0.000 0.891 178 S HN 0.666 nan 8.310 nan 0.000 0.442 179 K N 0.575 121.054 120.400 0.132 0.000 2.026 179 K HA -0.034 4.286 4.320 0.000 0.000 0.208 179 K C 2.233 178.871 176.600 0.062 0.000 1.048 179 K CA 2.253 58.600 56.287 0.099 0.000 0.929 179 K CB -2.100 30.453 32.500 0.088 0.000 0.713 179 K HN 0.788 nan 8.250 nan 0.000 0.439 180 E N 0.136 120.373 120.200 0.061 0.000 2.086 180 E HA -0.128 4.222 4.350 0.000 0.000 0.200 180 E C 2.267 178.869 176.600 0.002 0.000 1.012 180 E CA 2.033 58.453 56.400 0.033 0.000 0.812 180 E CB -1.085 28.640 29.700 0.043 0.000 0.743 180 E HN 0.748 nan 8.360 nan 0.000 0.453 181 V N 0.027 119.939 119.914 -0.002 0.000 2.878 181 V HA 0.189 4.309 4.120 0.000 0.000 0.250 181 V C 2.640 178.659 176.094 -0.124 0.000 1.075 181 V CA 2.228 64.492 62.300 -0.061 0.000 1.096 181 V CB -0.268 31.516 31.823 -0.065 0.000 0.724 181 V HN 0.651 nan 8.190 nan 0.000 0.467 182 K N -0.041 120.314 120.400 -0.074 0.000 2.515 182 K HA -0.090 4.230 4.320 0.000 0.000 0.196 182 K C 1.822 178.247 176.600 -0.291 0.000 1.038 182 K CA 1.504 57.702 56.287 -0.149 0.000 0.967 182 K CB -0.547 32.072 32.500 0.199 0.000 0.780 182 K HN 0.797 nan 8.250 nan 0.000 0.483 183 E N -0.032 120.084 120.200 -0.140 0.000 2.033 183 E HA -0.026 4.324 4.350 0.000 0.000 0.189 183 E C 1.953 178.479 176.600 -0.122 0.000 0.979 183 E CA 0.801 57.143 56.400 -0.098 0.000 0.802 183 E CB -0.097 29.585 29.700 -0.030 0.000 0.763 183 E HN 0.588 nan 8.360 nan 0.000 0.449 184 I N 1.398 121.907 120.570 -0.102 0.000 2.226 184 I HA -0.295 3.875 4.170 0.000 0.000 0.245 184 I C 2.459 178.559 176.117 -0.028 0.000 1.100 184 I CA 0.835 62.118 61.300 -0.029 0.000 1.374 184 I CB -0.360 37.619 38.000 -0.035 0.000 1.057 184 I HN 0.203 nan 8.210 nan 0.000 0.413 185 L N 0.978 122.051 121.223 -0.251 0.000 2.013 185 L HA -0.260 4.080 4.340 0.000 0.000 0.212 185 L C 2.913 179.600 176.870 -0.305 0.000 1.073 185 L CA 1.595 56.212 54.840 -0.372 0.000 0.753 185 L CB -0.916 40.675 42.059 -0.781 0.000 0.890 185 L HN 0.276 nan 8.230 nan 0.000 0.432 186 A N -0.208 122.329 122.820 -0.472 0.000 2.024 186 A HA -0.250 4.070 4.320 0.000 0.000 0.220 186 A C 1.806 179.365 177.584 -0.043 0.000 1.164 186 A CA 2.045 53.971 52.037 -0.185 0.000 0.643 186 A CB -0.555 18.390 19.000 -0.091 0.000 0.806 186 A HN 0.404 nan 8.150 nan 0.000 0.451 187 D N -0.930 119.437 120.400 -0.055 0.000 2.104 187 D HA -0.172 4.468 4.640 0.000 0.000 0.194 187 D C 1.457 177.596 176.300 -0.269 0.000 0.994 187 D CA 1.643 55.544 54.000 -0.164 0.000 0.830 187 D CB -0.460 40.158 40.800 -0.304 0.000 0.959 187 D HN 0.672 nan 8.370 nan 0.000 0.452 188 Y N -0.333 119.849 120.300 -0.197 0.000 2.519 188 Y HA 0.162 4.712 4.550 -0.000 0.000 0.287 188 Y C 0.296 176.138 175.900 -0.097 0.000 1.128 188 Y CA 0.240 58.161 58.100 -0.298 0.000 1.282 188 Y CB 0.434 38.684 38.460 -0.349 0.000 1.027 188 Y HN -0.179 nan 8.280 nan 0.000 0.551 189 D N -1.110 119.360 120.400 0.116 0.000 2.484 189 D HA 0.095 4.735 4.640 0.000 0.000 0.206 189 D C -2.465 173.953 176.300 0.196 0.000 1.322 189 D CA -1.667 52.422 54.000 0.150 0.000 0.913 189 D CB 1.738 42.644 40.800 0.176 0.000 1.559 189 D HN -0.177 nan 8.370 nan 0.000 0.565 190 P HA -0.057 nan 4.420 nan 0.000 0.219 190 P C 0.451 177.901 177.300 0.250 0.000 1.150 190 P CA 0.584 63.803 63.100 0.197 0.000 0.814 190 P CB 0.455 32.228 31.700 0.123 0.000 0.787 191 N N 0.476 119.279 118.700 0.172 0.000 2.362 191 N HA 0.029 4.769 4.740 0.000 0.000 0.211 191 N C 0.270 175.824 175.510 0.074 0.000 1.170 191 N CA -0.264 52.837 53.050 0.085 0.000 0.828 191 N CB -0.741 37.765 38.487 0.031 0.000 1.034 191 N HN 0.301 nan 8.380 nan 0.000 0.475 192 F N 0.841 120.808 119.950 0.028 0.000 2.452 192 F HA 0.035 4.561 4.527 -0.000 0.000 0.358 192 F C 0.869 176.689 175.800 0.033 0.000 1.141 192 F CA -0.701 57.319 58.000 0.032 0.000 1.004 192 F CB -0.153 38.859 39.000 0.021 0.000 1.046 192 F HN -0.079 nan 8.300 nan 0.000 0.575 193 M N 6.594 126.127 119.600 -0.111 0.000 2.522 193 M HA 0.349 4.829 4.480 0.000 0.000 0.333 193 M C -0.276 175.953 176.300 -0.118 0.000 1.632 193 M CA 0.106 55.321 55.300 -0.141 0.000 1.293 193 M CB -0.307 32.304 32.600 0.018 0.000 1.857 193 M HN 0.831 nan 8.290 nan 0.000 0.456 194 A N 6.568 129.205 122.820 -0.305 0.000 2.320 194 A HA 0.430 4.750 4.320 0.000 0.000 0.287 194 A C 0.597 178.135 177.584 -0.076 0.000 1.181 194 A CA -0.789 51.151 52.037 -0.161 0.000 0.831 194 A CB 0.558 19.449 19.000 -0.182 0.000 1.102 194 A HN 0.976 nan 8.150 nan 0.000 0.513 195 M N 1.746 121.318 119.600 -0.048 0.000 2.184 195 M HA 0.059 4.539 4.480 0.000 0.000 0.244 195 M C 1.658 177.956 176.300 -0.003 0.000 1.141 195 M CA 1.554 56.850 55.300 -0.007 0.000 1.161 195 M CB -1.706 30.895 32.600 0.002 0.000 1.237 195 M HN 0.869 nan 8.290 nan 0.000 0.444 196 S N -0.265 115.424 115.700 -0.019 0.000 2.623 196 S HA 0.448 4.918 4.470 0.000 0.000 0.287 196 S C 1.323 175.924 174.600 0.001 0.000 1.123 196 S CA -0.707 57.498 58.200 0.010 0.000 1.016 196 S CB 0.574 63.777 63.200 0.006 0.000 1.233 196 S HN 0.346 nan 8.310 nan 0.000 0.512 197 L N 0.976 122.231 121.223 0.055 0.000 2.072 197 L HA 0.019 4.359 4.340 0.000 0.000 0.205 197 L C 1.995 178.706 176.870 -0.266 0.000 1.079 197 L CA 1.776 56.660 54.840 0.073 0.000 0.752 197 L CB -0.512 41.802 42.059 0.426 0.000 0.906 197 L HN 0.860 nan 8.230 nan 0.000 0.436 198 D N -0.868 119.234 120.400 -0.497 0.000 2.363 198 D HA 0.020 4.660 4.640 0.000 0.000 0.214 198 D C 0.202 176.240 176.300 -0.436 0.000 1.093 198 D CA 0.045 53.556 54.000 -0.815 0.000 0.837 198 D CB 0.412 40.565 40.800 -1.077 0.000 0.948 198 D HN 0.345 nan 8.370 nan 0.000 0.507 199 E N -0.329 119.692 120.200 -0.298 0.000 2.343 199 E HA 0.734 5.084 4.350 0.000 0.000 0.270 199 E C -1.249 175.171 176.600 -0.301 0.000 0.895 199 E CA -1.242 54.953 56.400 -0.342 0.000 0.767 199 E CB 2.519 32.084 29.700 -0.224 0.000 1.248 199 E HN 0.186 nan 8.360 nan 0.000 0.440 200 A N 1.491 124.037 122.820 -0.456 0.000 2.583 200 A HA 0.485 4.805 4.320 0.000 0.000 0.298 200 A C -2.092 175.328 177.584 -0.274 0.000 1.055 200 A CA -0.746 51.150 52.037 -0.234 0.000 0.714 200 A CB 0.547 19.592 19.000 0.075 0.000 1.277 200 A HN 0.476 nan 8.150 nan 0.000 0.406 201 Y N 0.338 120.662 120.300 0.039 0.000 2.376 201 Y HA 0.747 5.297 4.550 0.000 0.000 0.325 201 Y C -0.120 175.830 175.900 0.083 0.000 1.199 201 Y CA -0.713 57.428 58.100 0.070 0.000 1.206 201 Y CB 1.543 40.060 38.460 0.095 0.000 1.229 201 Y HN 0.528 nan 8.280 nan 0.000 0.480 202 L N 1.484 122.856 121.223 0.248 0.000 2.436 202 L HA 0.316 4.656 4.340 0.000 0.000 0.268 202 L C -0.258 176.689 176.870 0.128 0.000 0.974 202 L CA -0.686 54.256 54.840 0.170 0.000 0.826 202 L CB 1.978 44.097 42.059 0.099 0.000 1.291 202 L HN 0.630 nan 8.230 nan 0.000 0.406 203 N N 3.057 121.821 118.700 0.108 0.000 3.271 203 N HA 0.190 4.930 4.740 0.000 0.000 0.303 203 N C 0.989 176.552 175.510 0.089 0.000 1.415 203 N CA -0.165 52.931 53.050 0.076 0.000 1.159 203 N CB 0.288 38.806 38.487 0.053 0.000 1.432 203 N HN 0.743 nan 8.380 nan 0.000 0.521 204 I N -1.264 119.364 120.570 0.097 0.000 3.386 204 I HA -0.035 4.135 4.170 0.000 0.000 0.322 204 I C 0.795 176.973 176.117 0.100 0.000 1.117 204 I CA 0.196 61.574 61.300 0.131 0.000 1.212 204 I CB -0.424 37.665 38.000 0.147 0.000 0.989 204 I HN 0.150 nan 8.210 nan 0.000 0.572 205 T N 1.496 116.092 114.554 0.069 0.000 2.668 205 T HA -0.159 4.191 4.350 0.000 0.000 0.262 205 T C 2.329 177.048 174.700 0.031 0.000 1.045 205 T CA 2.635 64.758 62.100 0.038 0.000 1.152 205 T CB -0.162 68.727 68.868 0.036 0.000 0.864 205 T HN 0.720 nan 8.240 nan 0.000 0.419 206 K N 1.214 121.648 120.400 0.057 0.000 2.001 206 K HA -0.242 4.078 4.320 0.000 0.000 0.214 206 K C 1.921 178.545 176.600 0.040 0.000 1.050 206 K CA 2.620 58.939 56.287 0.053 0.000 0.934 206 K CB -1.857 30.691 32.500 0.079 0.000 0.718 206 K HN 0.733 nan 8.250 nan 0.000 0.443 207 H N 0.689 119.754 119.070 -0.007 0.000 2.437 207 H HA -0.066 4.490 4.556 0.000 0.000 0.296 207 H C 1.885 177.120 175.328 -0.154 0.000 1.121 207 H CA 2.162 58.170 56.048 -0.067 0.000 1.255 207 H CB -0.182 29.560 29.762 -0.032 0.000 1.366 207 H HN 0.384 nan 8.280 nan 0.000 0.512 208 L N -0.458 120.581 121.223 -0.305 0.000 2.068 208 L HA -0.013 4.327 4.340 0.000 0.000 0.204 208 L C 2.921 179.635 176.870 -0.260 0.000 1.076 208 L CA 1.198 55.822 54.840 -0.360 0.000 0.753 208 L CB -1.032 40.925 42.059 -0.169 0.000 0.910 208 L HN 0.579 nan 8.230 nan 0.000 0.439 209 E N 0.670 120.786 120.200 -0.140 0.000 2.333 209 E HA -0.253 4.097 4.350 0.000 0.000 0.200 209 E C 1.822 178.368 176.600 -0.090 0.000 1.010 209 E CA 1.800 58.149 56.400 -0.085 0.000 0.841 209 E CB -0.905 28.773 29.700 -0.036 0.000 0.757 209 E HN 0.724 nan 8.360 nan 0.000 0.508 210 E N 0.074 120.179 120.200 -0.158 0.000 2.134 210 E HA 0.179 4.529 4.350 0.000 0.000 0.194 210 E C 1.951 178.379 176.600 -0.285 0.000 0.937 210 E CA 0.449 56.785 56.400 -0.108 0.000 0.874 210 E CB -0.453 29.247 29.700 0.000 0.000 0.853 210 E HN 0.363 nan 8.360 nan 0.000 0.471 211 R N 0.864 120.911 120.500 -0.755 0.000 2.459 211 R HA -0.211 4.129 4.340 0.000 0.000 0.235 211 R C 2.250 178.279 176.300 -0.451 0.000 1.178 211 R CA 1.672 57.105 56.100 -1.111 0.000 1.072 211 R CB -0.333 29.219 30.300 -1.246 0.000 0.829 211 R HN 0.690 nan 8.270 nan 0.000 0.492 212 Q N -1.595 118.067 119.800 -0.230 0.000 2.444 212 Q HA -0.008 4.332 4.340 0.000 0.000 0.206 212 Q C 0.154 176.163 176.000 0.014 0.000 0.948 212 Q CA 0.980 56.730 55.803 -0.087 0.000 0.946 212 Q CB 0.307 29.003 28.738 -0.069 0.000 1.027 212 Q HN 0.182 nan 8.270 nan 0.000 0.513 213 N N -1.231 117.530 118.700 0.101 0.000 2.168 213 N HA 0.104 4.844 4.740 0.000 0.000 0.216 213 N C -1.305 174.379 175.510 0.291 0.000 1.259 213 N CA -0.351 52.804 53.050 0.175 0.000 0.902 213 N CB 0.426 39.012 38.487 0.165 0.000 1.079 213 N HN 0.176 nan 8.380 nan 0.000 0.507 214 W N 4.289 125.592 121.300 0.005 0.000 2.295 214 W HA 0.147 4.808 4.660 0.000 0.000 0.335 214 W C -1.837 174.694 176.519 0.019 0.000 1.351 214 W CA -1.692 55.664 57.345 0.019 0.000 1.273 214 W CB -0.513 28.972 29.460 0.041 0.000 1.214 214 W HN -0.002 nan 8.180 nan 0.000 0.563 215 P HA 0.137 nan 4.420 nan 0.000 0.274 215 P C 0.669 178.023 177.300 0.091 0.000 1.237 215 P CA 0.629 63.784 63.100 0.091 0.000 0.793 215 P CB 0.748 32.464 31.700 0.027 0.000 0.977 216 E N 2.481 122.714 120.200 0.055 0.000 2.055 216 E HA -0.283 4.067 4.350 0.000 0.000 0.209 216 E C 1.371 177.980 176.600 0.015 0.000 1.036 216 E CA 2.392 58.812 56.400 0.033 0.000 0.849 216 E CB -1.813 27.890 29.700 0.005 0.000 0.767 216 E HN 0.769 nan 8.360 nan 0.000 0.461 217 D N -0.206 120.186 120.400 -0.013 0.000 2.392 217 D HA -0.104 4.536 4.640 0.000 0.000 0.228 217 D C 1.756 178.019 176.300 -0.062 0.000 1.003 217 D CA 1.352 55.320 54.000 -0.053 0.000 0.917 217 D CB -0.019 40.754 40.800 -0.046 0.000 0.890 217 D HN 0.541 nan 8.370 nan 0.000 0.532 218 K N 0.873 121.267 120.400 -0.011 0.000 2.056 218 K HA 0.053 4.373 4.320 0.000 0.000 0.205 218 K C 1.596 178.245 176.600 0.082 0.000 1.035 218 K CA 0.069 56.343 56.287 -0.022 0.000 0.955 218 K CB 0.246 32.720 32.500 -0.044 0.000 0.769 218 K HN -0.103 nan 8.250 nan 0.000 0.447 219 R N 0.609 121.272 120.500 0.271 0.000 2.535 219 R HA 0.056 4.396 4.340 0.000 0.000 0.233 219 R C -0.105 176.482 176.300 0.479 0.000 1.202 219 R CA 0.016 56.408 56.100 0.487 0.000 1.205 219 R CB -0.023 30.569 30.300 0.486 0.000 1.153 219 R HN 0.066 nan 8.270 nan 0.000 0.512 220 R N 0.828 121.460 120.500 0.220 0.000 2.480 220 R HA 0.444 4.784 4.340 0.000 0.000 0.306 220 R C -1.367 174.920 176.300 -0.023 0.000 0.958 220 R CA -0.689 55.488 56.100 0.128 0.000 0.861 220 R CB 0.407 30.653 30.300 -0.089 0.000 1.171 220 R HN 0.064 nan 8.270 nan 0.000 0.445 221 Y N 0.580 120.885 120.300 0.008 0.000 2.618 221 Y HA 0.793 5.343 4.550 -0.000 0.000 0.326 221 Y C -0.008 175.799 175.900 -0.155 0.000 1.168 221 Y CA -1.843 56.279 58.100 0.037 0.000 1.269 221 Y CB 1.423 40.172 38.460 0.482 0.000 1.388 221 Y HN 0.575 nan 8.280 nan 0.000 0.528 222 F N 0.413 120.591 119.950 0.380 0.000 2.443 222 F HA 0.610 5.137 4.527 0.000 0.000 0.335 222 F C 0.630 176.625 175.800 0.325 0.000 1.104 222 F CA -1.447 56.706 58.000 0.256 0.000 1.013 222 F CB 0.276 39.364 39.000 0.147 0.000 1.136 222 F HN 0.352 nan 8.300 nan 0.000 0.470 223 I N 1.510 122.339 120.570 0.431 0.000 2.505 223 I HA 0.576 4.746 4.170 0.000 0.000 0.287 223 I C 0.255 176.539 176.117 0.278 0.000 1.104 223 I CA -0.614 60.925 61.300 0.398 0.000 1.387 223 I CB -0.974 37.185 38.000 0.265 0.000 1.404 223 I HN 0.783 nan 8.210 nan 0.000 0.528 283 S N -1.834 113.865 115.700 -0.002 0.000 2.588 283 S HA 1.075 5.545 4.470 0.000 0.000 0.269 283 S C -0.384 174.141 174.600 -0.126 0.000 1.157 283 S CA 0.057 58.235 58.200 -0.037 0.000 0.824 283 S CB 0.063 63.248 63.200 -0.023 0.000 1.126 283 S HN 2.406 nan 8.310 nan 0.000 0.464 284 V N 0.430 120.220 119.914 -0.208 0.000 2.769 284 V HA 1.009 5.129 4.120 0.000 0.000 0.312 284 V C 0.648 176.454 176.094 -0.481 0.000 1.058 284 V CA -0.391 61.718 62.300 -0.318 0.000 0.952 284 V CB 0.827 32.433 31.823 -0.361 0.000 1.019 284 V HN 1.924 nan 8.190 nan 0.000 0.445 285 V N 2.066 121.712 119.914 -0.447 0.000 3.613 285 V HA 0.928 5.048 4.120 0.000 0.000 0.283 285 V C -0.431 175.185 176.094 -0.797 0.000 1.052 285 V CA -0.846 61.202 62.300 -0.420 0.000 0.937 285 V CB 1.374 33.121 31.823 -0.127 0.000 1.241 285 V HN 0.786 nan 8.190 nan 0.000 0.429 286 F N -0.524 119.467 119.950 0.069 0.000 2.581 286 F HA 0.621 5.148 4.527 -0.000 0.000 0.311 286 F C 0.776 176.609 175.800 0.055 0.000 1.113 286 F CA -0.394 57.636 58.000 0.049 0.000 0.935 286 F CB 1.718 40.761 39.000 0.073 0.000 1.232 286 F HN 0.813 nan 8.300 nan 0.000 0.445 287 G N 0.528 109.438 108.800 0.183 0.000 2.466 287 G HA2 0.274 4.234 3.960 0.000 0.000 0.279 287 G HA3 0.274 4.234 3.960 0.000 0.000 0.279 287 G C 0.516 175.460 174.900 0.072 0.000 1.410 287 G CA -0.063 45.096 45.100 0.098 0.000 1.065 287 G HN 0.619 nan 8.290 nan 0.000 0.547 288 T N -0.151 114.412 114.554 0.015 0.000 3.054 288 T HA 0.211 4.561 4.350 0.000 0.000 0.255 288 T C 1.288 175.956 174.700 -0.053 0.000 1.035 288 T CA 0.460 62.533 62.100 -0.045 0.000 0.941 288 T CB -0.039 68.796 68.868 -0.054 0.000 1.026 288 T HN 0.694 nan 8.240 nan 0.000 0.533 289 S N 1.073 116.760 115.700 -0.021 0.000 2.580 289 S HA 0.601 5.071 4.470 0.000 0.000 0.274 289 S C 1.693 176.280 174.600 -0.023 0.000 1.329 289 S CA -0.263 57.921 58.200 -0.027 0.000 1.036 289 S CB 1.413 64.601 63.200 -0.020 0.000 0.919 289 S HN 0.218 nan 8.310 nan 0.000 0.515 290 A N 1.535 124.335 122.820 -0.032 0.000 2.024 290 A HA -0.126 4.194 4.320 0.000 0.000 0.220 290 A C 2.180 179.747 177.584 -0.029 0.000 1.164 290 A CA 1.798 53.820 52.037 -0.025 0.000 0.643 290 A CB -0.995 17.988 19.000 -0.028 0.000 0.806 290 A HN 0.882 nan 8.150 nan 0.000 0.451 291 Q N -0.167 119.614 119.800 -0.033 0.000 2.124 291 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 291 Q C 1.889 177.883 176.000 -0.011 0.000 0.977 291 Q CA 1.822 57.604 55.803 -0.034 0.000 0.850 291 Q CB -0.128 28.586 28.738 -0.041 0.000 0.901 291 Q HN 0.649 nan 8.270 nan 0.000 0.429 292 E N -0.520 119.688 120.200 0.014 0.000 2.008 292 E HA -0.121 4.229 4.350 0.000 0.000 0.191 292 E C 2.068 178.681 176.600 0.020 0.000 0.986 292 E CA 1.267 57.709 56.400 0.070 0.000 0.807 292 E CB -0.979 28.788 29.700 0.111 0.000 0.766 292 E HN 0.321 nan 8.360 nan 0.000 0.450 293 V N 1.169 121.090 119.914 0.012 0.000 2.317 293 V HA -0.250 3.870 4.120 0.000 0.000 0.251 293 V C 2.294 178.267 176.094 -0.202 0.000 1.065 293 V CA 2.120 64.406 62.300 -0.023 0.000 1.049 293 V CB -0.563 31.337 31.823 0.130 0.000 0.651 293 V HN 0.083 nan 8.190 nan 0.000 0.450 294 V N 0.578 120.393 119.914 -0.165 0.000 2.490 294 V HA -0.164 3.956 4.120 0.000 0.000 0.250 294 V C 3.151 179.115 176.094 -0.216 0.000 1.061 294 V CA 2.668 64.840 62.300 -0.214 0.000 1.064 294 V CB -1.223 30.525 31.823 -0.125 0.000 0.670 294 V HN 0.826 nan 8.190 nan 0.000 0.461 295 K N -0.092 120.209 120.400 -0.165 0.000 2.211 295 K HA -0.190 4.130 4.320 0.000 0.000 0.203 295 K C 2.010 178.435 176.600 -0.292 0.000 1.050 295 K CA 1.718 57.934 56.287 -0.120 0.000 0.945 295 K CB -0.466 32.044 32.500 0.016 0.000 0.732 295 K HN 0.699 nan 8.250 nan 0.000 0.451 296 E N -0.039 119.773 120.200 -0.645 0.000 2.051 296 E HA -0.047 4.303 4.350 0.000 0.000 0.189 296 E C 2.059 178.329 176.600 -0.549 0.000 0.979 296 E CA 0.800 56.539 56.400 -1.102 0.000 0.803 296 E CB -0.129 28.771 29.700 -1.333 0.000 0.761 296 E HN 0.558 nan 8.360 nan 0.000 0.451 297 I N 0.855 121.106 120.570 -0.531 0.000 2.248 297 I HA -0.303 3.867 4.170 0.000 0.000 0.248 297 I C 2.598 178.520 176.117 -0.324 0.000 1.107 297 I CA 1.273 62.245 61.300 -0.547 0.000 1.373 297 I CB -0.295 37.267 38.000 -0.730 0.000 1.055 297 I HN 0.097 nan 8.210 nan 0.000 0.418 298 R N -0.272 120.085 120.500 -0.238 0.000 2.115 298 R HA -0.118 4.222 4.340 0.000 0.000 0.226 298 R C 2.269 178.535 176.300 -0.056 0.000 1.100 298 R CA 1.117 57.139 56.100 -0.129 0.000 0.980 298 R CB -0.320 29.933 30.300 -0.077 0.000 0.875 298 R HN 0.253 nan 8.270 nan 0.000 0.445 299 F N 1.879 121.702 119.950 -0.212 0.000 2.163 299 F HA -0.064 4.463 4.527 0.000 0.000 0.297 299 F C 1.958 177.685 175.800 -0.121 0.000 1.094 299 F CA 1.311 59.231 58.000 -0.133 0.000 1.290 299 F CB 0.001 38.931 39.000 -0.117 0.000 1.017 299 F HN -0.222 nan 8.300 nan 0.000 0.483 300 R N 0.231 120.510 120.500 -0.369 0.000 2.092 300 R HA -0.088 4.252 4.340 0.000 0.000 0.231 300 R C 2.287 178.433 176.300 -0.256 0.000 1.119 300 R CA 1.801 57.676 56.100 -0.374 0.000 0.970 300 R CB -0.530 29.646 30.300 -0.208 0.000 0.864 300 R HN 0.367 nan 8.270 nan 0.000 0.440 301 I N 0.554 121.006 120.570 -0.197 0.000 2.353 301 I HA -0.212 3.958 4.170 0.000 0.000 0.248 301 I C 2.488 178.530 176.117 -0.125 0.000 1.119 301 I CA 0.982 62.201 61.300 -0.135 0.000 1.417 301 I CB -0.211 37.716 38.000 -0.121 0.000 1.078 301 I HN 0.132 nan 8.210 nan 0.000 0.421 302 E N 1.954 122.067 120.200 -0.146 0.000 2.007 302 E HA -0.281 4.069 4.350 0.000 0.000 0.203 302 E C 1.946 178.460 176.600 -0.144 0.000 1.020 302 E CA 2.306 58.644 56.400 -0.104 0.000 0.845 302 E CB -0.492 29.187 29.700 -0.036 0.000 0.779 302 E HN 0.410 nan 8.360 nan 0.000 0.466 303 Q N 0.591 120.209 119.800 -0.304 0.000 2.292 303 Q HA 0.139 4.479 4.340 0.000 0.000 0.235 303 Q C 1.237 177.140 176.000 -0.162 0.000 0.910 303 Q CA 1.070 56.721 55.803 -0.252 0.000 0.952 303 Q CB -0.828 27.647 28.738 -0.438 0.000 1.089 303 Q HN 0.360 nan 8.270 nan 0.000 0.431 304 K N -1.769 118.565 120.400 -0.110 0.000 2.600 304 K HA -0.002 4.318 4.320 0.000 0.000 0.210 304 K C 1.187 177.769 176.600 -0.031 0.000 1.650 304 K CA 1.196 57.446 56.287 -0.062 0.000 1.024 304 K CB 1.106 33.568 32.500 -0.064 0.000 1.370 304 K HN 0.443 nan 8.250 nan 0.000 0.619 305 T N -4.408 110.129 114.554 -0.029 0.000 3.074 305 T HA 0.149 4.499 4.350 0.000 0.000 0.258 305 T C 0.646 175.348 174.700 0.002 0.000 0.891 305 T CA 0.759 62.858 62.100 -0.000 0.000 0.867 305 T CB 0.689 69.570 68.868 0.021 0.000 1.261 305 T HN 0.005 nan 8.240 nan 0.000 0.537 306 T N 1.338 115.886 114.554 -0.010 0.000 5.994 306 T HA -0.118 4.232 4.350 0.000 0.000 0.274 306 T C -0.096 174.605 174.700 0.002 0.000 2.193 306 T CA 0.902 63.001 62.100 -0.002 0.000 3.720 306 T CB -1.920 66.950 68.868 0.004 0.000 0.819 306 T HN 0.565 nan 8.240 nan 0.000 0.963 307 L N 3.066 124.293 121.223 0.007 0.000 2.292 307 L HA 0.521 4.861 4.340 0.000 0.000 0.284 307 L C 1.181 178.048 176.870 -0.004 0.000 1.065 307 L CA -0.643 54.205 54.840 0.014 0.000 0.806 307 L CB 1.010 43.104 42.059 0.058 0.000 1.175 307 L HN 0.299 nan 8.230 nan 0.000 0.431 308 T N 0.327 114.873 114.554 -0.014 0.000 2.913 308 T HA 0.749 5.099 4.350 0.000 0.000 0.287 308 T C -0.034 174.644 174.700 -0.037 0.000 1.008 308 T CA -0.588 61.499 62.100 -0.021 0.000 1.067 308 T CB 2.099 70.953 68.868 -0.022 0.000 0.996 308 T HN 0.738 nan 8.240 nan 0.000 0.513 309 A N 1.525 124.322 122.820 -0.039 0.000 2.524 309 A HA 0.892 5.212 4.320 0.000 0.000 0.286 309 A C -0.357 177.208 177.584 -0.032 0.000 1.203 309 A CA -0.933 51.071 52.037 -0.055 0.000 0.736 309 A CB 1.579 20.524 19.000 -0.091 0.000 1.322 309 A HN 0.876 nan 8.150 nan 0.000 0.424 310 S N -1.903 113.778 115.700 -0.032 0.000 2.618 310 S HA 0.912 5.382 4.470 0.000 0.000 0.277 310 S C -0.604 173.989 174.600 -0.011 0.000 1.138 310 S CA 0.166 58.368 58.200 0.004 0.000 0.844 310 S CB 1.900 65.131 63.200 0.050 0.000 1.127 310 S HN 2.034 nan 8.310 nan 0.000 0.474 311 A N 0.190 123.021 122.820 0.019 0.000 2.599 311 A HA 0.920 5.240 4.320 0.000 0.000 0.290 311 A C -0.719 176.910 177.584 0.076 0.000 1.101 311 A CA -0.400 51.651 52.037 0.023 0.000 0.674 311 A CB 1.254 20.230 19.000 -0.040 0.000 1.277 311 A HN 1.141 nan 8.150 nan 0.000 0.419 312 G N -0.244 108.616 108.800 0.100 0.000 2.662 312 G HA2 0.607 4.567 3.960 0.000 0.000 0.302 312 G HA3 0.607 4.567 3.960 0.000 0.000 0.302 312 G C -1.229 173.717 174.900 0.077 0.000 1.389 312 G CA -0.444 44.722 45.100 0.109 0.000 0.998 312 G HN 0.667 nan 8.290 nan 0.000 0.502 313 I N 1.638 122.230 120.570 0.038 0.000 2.355 313 I HA 0.648 4.818 4.170 0.000 0.000 0.288 313 I C 0.288 176.391 176.117 -0.023 0.000 0.999 313 I CA -0.539 60.764 61.300 0.005 0.000 1.163 313 I CB 1.756 39.739 38.000 -0.027 0.000 1.316 313 I HN 0.624 nan 8.210 nan 0.000 0.454 314 A N 6.989 129.798 122.820 -0.019 0.000 2.587 314 A HA 0.719 5.039 4.320 0.000 0.000 0.293 314 A C -2.441 175.119 177.584 -0.041 0.000 1.087 314 A CA -1.404 50.599 52.037 -0.057 0.000 0.692 314 A CB 1.447 20.400 19.000 -0.078 0.000 1.291 314 A HN 0.438 nan 8.150 nan 0.000 0.407 315 P HA -0.131 nan 4.420 nan 0.000 0.217 315 P C 0.114 177.392 177.300 -0.038 0.000 1.148 315 P CA 1.849 64.925 63.100 -0.040 0.000 0.828 315 P CB 0.089 31.763 31.700 -0.043 0.000 0.783 316 N N -4.619 114.055 118.700 -0.044 0.000 2.902 316 N HA 0.087 4.827 4.740 0.000 0.000 0.268 316 N C 0.434 175.897 175.510 -0.078 0.000 1.450 316 N CA -0.411 52.604 53.050 -0.058 0.000 0.819 316 N CB 0.494 38.945 38.487 -0.060 0.000 1.540 316 N HN -0.387 nan 8.380 nan 0.000 0.545 317 T N -0.478 113.983 114.554 -0.155 0.000 2.833 317 T HA -0.092 4.258 4.350 0.000 0.000 0.269 317 T C 1.692 176.299 174.700 -0.155 0.000 1.054 317 T CA 1.110 63.019 62.100 -0.318 0.000 1.135 317 T CB -0.286 68.257 68.868 -0.542 0.000 0.869 317 T HN 0.440 nan 8.240 nan 0.000 0.466 318 M N 0.196 119.757 119.600 -0.066 0.000 2.077 318 M HA 0.020 4.500 4.480 0.000 0.000 0.261 318 M C 2.115 178.438 176.300 0.039 0.000 1.070 318 M CA 1.571 56.877 55.300 0.011 0.000 1.125 318 M CB -0.652 31.963 32.600 0.026 0.000 1.339 318 M HN 0.323 nan 8.290 nan 0.000 0.409 319 L N 0.130 121.367 121.223 0.024 0.000 2.005 319 L HA -0.148 4.192 4.340 0.000 0.000 0.207 319 L C 2.765 179.641 176.870 0.010 0.000 1.072 319 L CA 1.194 56.049 54.840 0.025 0.000 0.744 319 L CB -1.160 40.871 42.059 -0.046 0.000 0.895 319 L HN 0.349 nan 8.230 nan 0.000 0.433 320 A N 0.401 123.234 122.820 0.022 0.000 1.929 320 A HA -0.361 3.959 4.320 0.000 0.000 0.221 320 A C 2.386 180.045 177.584 0.125 0.000 1.211 320 A CA 2.652 54.742 52.037 0.088 0.000 0.657 320 A CB -0.696 18.401 19.000 0.161 0.000 0.827 320 A HN 0.403 nan 8.150 nan 0.000 0.462 321 K N -0.621 119.837 120.400 0.097 0.000 2.097 321 K HA -0.075 4.245 4.320 0.000 0.000 0.206 321 K C 1.828 178.392 176.600 -0.059 0.000 1.049 321 K CA 1.477 57.665 56.287 -0.165 0.000 0.933 321 K CB -0.276 32.057 32.500 -0.278 0.000 0.717 321 K HN 0.269 nan 8.250 nan 0.000 0.442 322 V N 1.077 121.008 119.914 0.029 0.000 2.287 322 V HA -0.360 3.760 4.120 0.000 0.000 0.248 322 V C 2.512 178.665 176.094 0.099 0.000 1.053 322 V CA 1.888 64.239 62.300 0.084 0.000 1.027 322 V CB -0.633 31.305 31.823 0.192 0.000 0.646 322 V HN 0.518 nan 8.190 nan 0.000 0.447 323 C N 0.768 120.117 119.300 0.081 0.000 2.429 323 C HA -0.146 4.314 4.460 0.000 0.000 0.277 323 C C 3.274 178.319 174.990 0.093 0.000 1.262 323 C CA 1.265 60.317 59.018 0.056 0.000 1.733 323 C CB -1.288 26.481 27.740 0.048 0.000 2.010 323 C HN 0.785 nan 8.230 nan 0.000 0.483 324 S N 1.550 117.319 115.700 0.114 0.000 2.402 324 S HA -0.255 4.215 4.470 0.000 0.000 0.233 324 S C 0.987 175.654 174.600 0.112 0.000 1.030 324 S CA 2.370 60.658 58.200 0.147 0.000 1.003 324 S CB -0.628 62.749 63.200 0.295 0.000 0.813 324 S HN 0.651 nan 8.310 nan 0.000 0.477 325 D N 0.711 121.160 120.400 0.082 0.000 2.354 325 D HA 0.185 4.825 4.640 0.000 0.000 0.209 325 D C 1.739 178.064 176.300 0.041 0.000 1.015 325 D CA 0.361 54.399 54.000 0.063 0.000 0.867 325 D CB -0.033 40.792 40.800 0.041 0.000 0.933 325 D HN 0.504 nan 8.370 nan 0.000 0.520 326 K N 0.539 120.955 120.400 0.026 0.000 2.147 326 K HA -0.010 4.310 4.320 0.000 0.000 0.205 326 K C 0.688 177.299 176.600 0.018 0.000 1.049 326 K CA 1.092 57.364 56.287 -0.025 0.000 0.936 326 K CB 0.106 32.509 32.500 -0.162 0.000 0.722 326 K HN 0.085 nan 8.250 nan 0.000 0.446 327 N N -0.241 118.501 118.700 0.070 0.000 2.235 327 N HA 0.015 4.755 4.740 0.000 0.000 0.231 327 N C 0.299 175.875 175.510 0.111 0.000 1.177 327 N CA -0.264 52.842 53.050 0.095 0.000 0.874 327 N CB 0.605 39.167 38.487 0.126 0.000 1.097 327 N HN -0.015 nan 8.380 nan 0.000 0.518 328 K N 1.868 122.337 120.400 0.115 0.000 2.159 328 K HA -0.180 4.140 4.320 0.000 0.000 0.217 328 K C -1.576 175.197 176.600 0.289 0.000 1.048 328 K CA 1.616 58.010 56.287 0.178 0.000 0.941 328 K CB -0.977 31.629 32.500 0.178 0.000 0.738 328 K HN 0.171 nan 8.250 nan 0.000 0.469 329 P HA -0.005 nan 4.420 nan 0.000 0.271 329 P C -1.338 176.088 177.300 0.211 0.000 1.601 329 P CA 0.367 63.742 63.100 0.458 0.000 0.856 329 P CB -0.836 31.038 31.700 0.290 0.000 1.820 330 N N -0.072 118.708 118.700 0.134 0.000 2.520 330 N HA -0.079 4.661 4.740 0.000 0.000 0.277 330 N C -0.471 175.085 175.510 0.077 0.000 1.292 330 N CA 0.119 53.211 53.050 0.070 0.000 0.634 330 N CB -1.138 37.381 38.487 0.052 0.000 0.903 330 N HN 0.402 nan 8.380 nan 0.000 0.537 331 G N 1.415 110.258 108.800 0.071 0.000 2.340 331 G HA2 0.504 4.464 3.960 0.000 0.000 0.299 331 G HA3 0.504 4.464 3.960 0.000 0.000 0.299 331 G C -1.925 173.021 174.900 0.075 0.000 1.291 331 G CA -0.093 45.051 45.100 0.074 0.000 0.841 331 G HN 0.690 nan 8.290 nan 0.000 0.500 332 Q N -1.921 117.934 119.800 0.091 0.000 2.626 332 Q HA 0.798 5.138 4.340 0.000 0.000 0.300 332 Q C -1.968 174.141 176.000 0.182 0.000 0.988 332 Q CA -1.187 54.678 55.803 0.103 0.000 0.761 332 Q CB 2.881 31.646 28.738 0.044 0.000 1.494 332 Q HN 0.979 nan 8.270 nan 0.000 0.439 333 Y N -0.328 119.974 120.300 0.005 0.000 2.604 333 Y HA 0.351 4.901 4.550 -0.000 0.000 0.331 333 Y C -1.902 173.972 175.900 -0.044 0.000 1.158 333 Y CA -0.420 57.677 58.100 -0.005 0.000 1.056 333 Y CB 2.519 40.990 38.460 0.020 0.000 1.330 333 Y HN 0.926 nan 8.280 nan 0.000 0.457 334 Q N 4.401 123.972 119.800 -0.382 0.000 2.451 334 Q HA 0.697 5.037 4.340 0.000 0.000 0.281 334 Q C -1.981 173.844 176.000 -0.291 0.000 1.099 334 Q CA -0.881 54.788 55.803 -0.222 0.000 0.806 334 Q CB 2.121 30.744 28.738 -0.191 0.000 1.419 334 Q HN 0.775 nan 8.270 nan 0.000 0.427 335 I N 4.186 124.655 120.570 -0.168 0.000 2.668 335 I HA 0.224 4.394 4.170 0.000 0.000 0.276 335 I C -0.454 175.600 176.117 -0.106 0.000 1.139 335 I CA -0.600 60.608 61.300 -0.152 0.000 1.133 335 I CB 0.918 38.782 38.000 -0.227 0.000 1.327 335 I HN 0.616 nan 8.210 nan 0.000 0.520 336 L N 5.901 127.065 121.223 -0.100 0.000 2.781 336 L HA -0.117 4.223 4.340 0.000 0.000 0.308 336 L C -1.513 175.326 176.870 -0.052 0.000 1.240 336 L CA -0.676 54.122 54.840 -0.071 0.000 0.873 336 L CB -0.325 41.697 42.059 -0.061 0.000 1.144 336 L HN 0.329 nan 8.230 nan 0.000 0.505 337 P HA -0.079 nan 4.420 nan 0.000 0.292 337 P C -0.815 176.467 177.300 -0.030 0.000 1.493 337 P CA 0.658 63.736 63.100 -0.037 0.000 0.786 337 P CB -0.463 31.217 31.700 -0.034 0.000 1.716 338 N N -1.578 117.106 118.700 -0.027 0.000 2.264 338 N HA 0.177 4.917 4.740 0.000 0.000 0.288 338 N C 0.611 176.112 175.510 -0.015 0.000 1.094 338 N CA -0.954 52.083 53.050 -0.020 0.000 0.817 338 N CB 1.475 39.951 38.487 -0.018 0.000 1.604 338 N HN -0.210 nan 8.380 nan 0.000 0.473 339 R N 0.584 121.074 120.500 -0.017 0.000 2.133 339 R HA -0.276 4.064 4.340 0.000 0.000 0.245 339 R C 1.511 177.807 176.300 -0.007 0.000 1.137 339 R CA 2.383 58.474 56.100 -0.016 0.000 0.947 339 R CB -0.123 30.164 30.300 -0.022 0.000 0.865 339 R HN 0.672 nan 8.270 nan 0.000 0.437 340 Q N -0.111 119.685 119.800 -0.006 0.000 2.181 340 Q HA -0.088 4.252 4.340 0.000 0.000 0.205 340 Q C 1.704 177.716 176.000 0.021 0.000 0.980 340 Q CA 2.003 57.807 55.803 0.002 0.000 0.862 340 Q CB -0.212 28.526 28.738 -0.000 0.000 0.905 340 Q HN 0.491 nan 8.270 nan 0.000 0.429 341 A N -1.051 121.782 122.820 0.022 0.000 1.897 341 A HA -0.074 4.246 4.320 0.000 0.000 0.215 341 A C 2.243 179.877 177.584 0.083 0.000 1.181 341 A CA 1.296 53.359 52.037 0.044 0.000 0.620 341 A CB -0.762 18.247 19.000 0.015 0.000 0.821 341 A HN 0.236 nan 8.150 nan 0.000 0.443 342 V N -0.450 119.495 119.914 0.052 0.000 2.233 342 V HA -0.342 3.778 4.120 0.000 0.000 0.247 342 V C 2.612 178.782 176.094 0.126 0.000 1.050 342 V CA 2.599 64.945 62.300 0.077 0.000 1.010 342 V CB -0.652 31.187 31.823 0.027 0.000 0.637 342 V HN 0.571 nan 8.190 nan 0.000 0.444 343 M N 0.004 119.638 119.600 0.056 0.000 2.080 343 M HA -0.184 4.296 4.480 0.000 0.000 0.260 343 M C 1.690 178.018 176.300 0.047 0.000 1.068 343 M CA 1.738 57.052 55.300 0.023 0.000 1.109 343 M CB -0.831 31.754 32.600 -0.025 0.000 1.342 343 M HN 0.321 nan 8.290 nan 0.000 0.405 344 D N -1.495 118.947 120.400 0.069 0.000 2.384 344 D HA -0.123 4.517 4.640 0.000 0.000 0.222 344 D C 1.510 177.884 176.300 0.124 0.000 0.976 344 D CA 0.820 54.864 54.000 0.073 0.000 0.915 344 D CB -0.103 40.741 40.800 0.073 0.000 0.896 344 D HN 0.388 nan 8.370 nan 0.000 0.523 345 F N 0.019 119.977 119.950 0.013 0.000 2.553 345 F HA 0.097 4.624 4.527 -0.000 0.000 0.282 345 F C 1.828 177.623 175.800 -0.009 0.000 1.089 345 F CA -0.138 57.874 58.000 0.020 0.000 1.411 345 F CB 0.114 39.148 39.000 0.055 0.000 1.125 345 F HN -0.248 nan 8.300 nan 0.000 0.610 346 I N 2.117 122.736 120.570 0.082 0.000 2.353 346 I HA 0.009 4.179 4.170 0.000 0.000 0.248 346 I C 1.506 177.564 176.117 -0.099 0.000 1.119 346 I CA 1.020 62.311 61.300 -0.015 0.000 1.417 346 I CB -1.342 36.691 38.000 0.054 0.000 1.078 346 I HN 0.010 nan 8.210 nan 0.000 0.421 347 K N 0.891 121.247 120.400 -0.073 0.000 2.485 347 K HA -0.026 4.294 4.320 0.000 0.000 0.277 347 K C 0.826 177.360 176.600 -0.111 0.000 0.990 347 K CA 0.764 57.007 56.287 -0.074 0.000 0.994 347 K CB -0.739 31.730 32.500 -0.051 0.000 0.906 347 K HN 0.521 nan 8.250 nan 0.000 0.488 348 D N -2.000 118.346 120.400 -0.090 0.000 3.059 348 D HA -0.169 4.471 4.640 0.000 0.000 0.213 348 D C 0.117 176.330 176.300 -0.145 0.000 1.144 348 D CA 1.385 55.324 54.000 -0.101 0.000 0.975 348 D CB -0.995 39.748 40.800 -0.095 0.000 1.125 348 D HN 0.562 nan 8.370 nan 0.000 0.412 349 L N 1.130 122.246 121.223 -0.178 0.000 2.313 349 L HA 0.361 4.701 4.340 0.000 0.000 0.282 349 L C -2.265 174.525 176.870 -0.133 0.000 1.092 349 L CA -1.104 53.604 54.840 -0.220 0.000 0.831 349 L CB 0.779 42.662 42.059 -0.293 0.000 1.159 349 L HN -0.350 nan 8.230 nan 0.000 0.442 350 P HA -0.021 nan 4.420 nan 0.000 0.262 350 P C 0.639 177.902 177.300 -0.060 0.000 1.182 350 P CA 0.158 63.211 63.100 -0.078 0.000 0.761 350 P CB 0.594 32.251 31.700 -0.072 0.000 0.795 351 I N 4.574 125.115 120.570 -0.050 0.000 2.286 351 I HA -0.273 3.897 4.170 0.000 0.000 0.248 351 I C 2.544 178.654 176.117 -0.011 0.000 1.115 351 I CA 1.785 63.063 61.300 -0.037 0.000 1.392 351 I CB -0.643 37.322 38.000 -0.058 0.000 1.065 351 I HN 0.277 nan 8.210 nan 0.000 0.418 352 R N 0.493 120.986 120.500 -0.012 0.000 2.105 352 R HA -0.158 4.182 4.340 0.000 0.000 0.239 352 R C 2.023 178.329 176.300 0.010 0.000 1.135 352 R CA 1.657 57.761 56.100 0.006 0.000 0.967 352 R CB -1.438 28.861 30.300 -0.001 0.000 0.861 352 R HN 0.283 nan 8.270 nan 0.000 0.442 353 K N 0.173 120.569 120.400 -0.007 0.000 2.228 353 K HA -0.032 4.288 4.320 0.000 0.000 0.205 353 K C 0.760 177.371 176.600 0.019 0.000 1.045 353 K CA 0.754 57.039 56.287 -0.004 0.000 0.931 353 K CB -0.968 31.514 32.500 -0.029 0.000 0.727 353 K HN 0.387 nan 8.250 nan 0.000 0.458 354 V N 1.647 121.578 119.914 0.029 0.000 2.686 354 V HA 0.022 4.142 4.120 0.000 0.000 0.295 354 V C 0.676 176.815 176.094 0.076 0.000 1.055 354 V CA -0.493 61.838 62.300 0.052 0.000 1.050 354 V CB 1.499 33.349 31.823 0.045 0.000 0.984 354 V HN 0.112 nan 8.190 nan 0.000 0.482 355 S N 3.229 118.980 115.700 0.084 0.000 2.465 355 S HA 0.488 4.958 4.470 0.000 0.000 0.280 355 S C 0.998 175.695 174.600 0.161 0.000 1.232 355 S CA 0.573 58.831 58.200 0.096 0.000 1.066 355 S CB -0.222 63.026 63.200 0.079 0.000 0.929 355 S HN 1.449 nan 8.310 nan 0.000 0.494 356 G N 4.508 113.398 108.800 0.150 0.000 2.624 356 G HA2 -0.112 3.848 3.960 0.000 0.000 0.190 356 G HA3 -0.112 3.848 3.960 0.000 0.000 0.190 356 G C -0.160 174.857 174.900 0.195 0.000 1.008 356 G CA -0.368 44.846 45.100 0.189 0.000 0.731 356 G HN 0.624 nan 8.290 nan 0.000 0.478 357 I N 2.735 123.411 120.570 0.177 0.000 2.312 357 I HA 0.609 4.779 4.170 0.000 0.000 0.290 357 I C 0.997 177.167 176.117 0.089 0.000 1.008 357 I CA -0.138 61.253 61.300 0.150 0.000 1.226 357 I CB 0.404 38.481 38.000 0.129 0.000 1.371 357 I HN 0.190 nan 8.210 nan 0.000 0.468 358 G N 3.667 112.513 108.800 0.078 0.000 2.932 358 G HA2 0.495 4.455 3.960 0.000 0.000 0.283 358 G HA3 0.495 4.455 3.960 0.000 0.000 0.283 358 G C 0.825 175.752 174.900 0.045 0.000 1.336 358 G CA 0.141 45.273 45.100 0.054 0.000 1.056 358 G HN 0.540 nan 8.290 nan 0.000 0.522 359 K N -1.070 119.352 120.400 0.037 0.000 2.160 359 K HA -0.041 4.279 4.320 0.000 0.000 0.206 359 K C 2.336 178.957 176.600 0.034 0.000 1.047 359 K CA 2.379 58.684 56.287 0.031 0.000 0.930 359 K CB -0.906 31.611 32.500 0.028 0.000 0.720 359 K HN 0.375 nan 8.250 nan 0.000 0.450 360 V N 0.270 120.209 119.914 0.042 0.000 2.256 360 V HA -0.166 3.954 4.120 0.000 0.000 0.240 360 V C 2.832 178.964 176.094 0.064 0.000 1.036 360 V CA 2.155 64.484 62.300 0.049 0.000 1.008 360 V CB -0.511 31.342 31.823 0.050 0.000 0.648 360 V HN 0.739 nan 8.190 nan 0.000 0.453 361 T N -0.494 114.106 114.554 0.077 0.000 2.929 361 T HA -0.255 4.095 4.350 0.000 0.000 0.271 361 T C 1.784 176.514 174.700 0.051 0.000 1.085 361 T CA 2.025 64.181 62.100 0.093 0.000 1.125 361 T CB -0.245 68.708 68.868 0.141 0.000 0.874 361 T HN 0.657 nan 8.240 nan 0.000 0.494 362 E N 0.226 120.450 120.200 0.040 0.000 2.072 362 E HA -0.146 4.204 4.350 0.000 0.000 0.191 362 E C 2.281 178.886 176.600 0.008 0.000 0.985 362 E CA 1.010 57.417 56.400 0.012 0.000 0.801 362 E CB -0.194 29.515 29.700 0.014 0.000 0.750 362 E HN 0.563 nan 8.360 nan 0.000 0.452 363 K N -0.081 120.333 120.400 0.024 0.000 2.148 363 K HA -0.097 4.223 4.320 0.000 0.000 0.204 363 K C 2.141 178.763 176.600 0.037 0.000 1.050 363 K CA 1.192 57.494 56.287 0.024 0.000 0.942 363 K CB 0.031 32.547 32.500 0.026 0.000 0.724 363 K HN 0.192 nan 8.250 nan 0.000 0.446 364 M N 0.370 120.008 119.600 0.064 0.000 2.236 364 M HA -0.071 4.409 4.480 0.000 0.000 0.266 364 M C 1.904 178.262 176.300 0.097 0.000 1.070 364 M CA 1.098 56.463 55.300 0.107 0.000 1.137 364 M CB 0.049 32.768 32.600 0.199 0.000 1.378 364 M HN 0.150 nan 8.290 nan 0.000 0.426 365 L N -0.245 120.999 121.223 0.035 0.000 2.156 365 L HA -0.168 4.172 4.340 0.000 0.000 0.208 365 L C 2.466 179.322 176.870 -0.024 0.000 1.095 365 L CA 1.007 55.828 54.840 -0.031 0.000 0.770 365 L CB -0.587 41.371 42.059 -0.169 0.000 0.914 365 L HN 0.317 nan 8.230 nan 0.000 0.439 366 K N 0.759 121.151 120.400 -0.013 0.000 2.057 366 K HA -0.164 4.156 4.320 0.000 0.000 0.206 366 K C 2.164 178.762 176.600 -0.004 0.000 1.050 366 K CA 1.238 57.517 56.287 -0.013 0.000 0.935 366 K CB -0.045 32.451 32.500 -0.008 0.000 0.715 366 K HN 0.233 nan 8.250 nan 0.000 0.439 367 A N 1.237 124.063 122.820 0.010 0.000 1.986 367 A HA -0.131 4.189 4.320 0.000 0.000 0.220 367 A C 1.831 179.418 177.584 0.005 0.000 1.171 367 A CA 1.302 53.346 52.037 0.011 0.000 0.640 367 A CB -0.526 18.488 19.000 0.023 0.000 0.811 367 A HN 0.355 nan 8.150 nan 0.000 0.451 368 L N -0.784 120.444 121.223 0.009 0.000 2.627 368 L HA 0.223 4.563 4.340 0.000 0.000 0.232 368 L C 1.263 178.126 176.870 -0.013 0.000 1.150 368 L CA 0.297 55.138 54.840 0.001 0.000 0.917 368 L CB -0.693 41.375 42.059 0.015 0.000 1.104 368 L HN 0.558 nan 8.230 nan 0.000 0.445 369 G N 1.739 110.530 108.800 -0.014 0.000 2.368 369 G HA2 -0.259 3.701 3.960 0.000 0.000 0.290 369 G HA3 -0.259 3.701 3.960 0.000 0.000 0.290 369 G C -0.334 174.549 174.900 -0.027 0.000 1.098 369 G CA -0.151 44.938 45.100 -0.019 0.000 1.073 369 G HN 0.348 nan 8.290 nan 0.000 0.511 370 I N 0.006 120.555 120.570 -0.035 0.000 2.534 370 I HA 0.438 4.608 4.170 0.000 0.000 0.288 370 I C 0.632 176.716 176.117 -0.054 0.000 1.077 370 I CA -1.201 60.068 61.300 -0.051 0.000 1.051 370 I CB 1.544 39.495 38.000 -0.081 0.000 1.234 370 I HN -0.004 nan 8.210 nan 0.000 0.425 371 I N 1.811 122.351 120.570 -0.049 0.000 4.046 371 I HA 0.075 4.245 4.170 0.000 0.000 0.285 371 I C 1.230 177.315 176.117 -0.053 0.000 1.183 371 I CA 0.689 61.961 61.300 -0.047 0.000 1.337 371 I CB 0.003 37.979 38.000 -0.039 0.000 1.478 371 I HN 0.603 nan 8.210 nan 0.000 0.452 372 T N -1.618 112.906 114.554 -0.050 0.000 2.897 372 T HA 0.235 4.585 4.350 0.000 0.000 0.278 372 T C 1.220 175.894 174.700 -0.044 0.000 0.981 372 T CA -0.359 61.709 62.100 -0.054 0.000 0.973 372 T CB 1.965 70.800 68.868 -0.055 0.000 1.092 372 T HN 0.183 nan 8.240 nan 0.000 0.543 373 C N 0.500 119.774 119.300 -0.042 0.000 2.446 373 C HA 0.021 4.481 4.460 0.000 0.000 0.279 373 C C 3.025 178.030 174.990 0.025 0.000 1.366 373 C CA 0.915 59.925 59.018 -0.014 0.000 1.763 373 C CB -1.615 26.114 27.740 -0.018 0.000 1.929 373 C HN 1.026 nan 8.230 nan 0.000 0.509 374 T N 1.029 115.590 114.554 0.011 0.000 2.833 374 T HA -0.147 4.203 4.350 0.000 0.000 0.269 374 T C 1.603 176.358 174.700 0.092 0.000 1.054 374 T CA 1.430 63.560 62.100 0.049 0.000 1.135 374 T CB -0.211 68.666 68.868 0.015 0.000 0.869 374 T HN 0.681 nan 8.240 nan 0.000 0.466 375 E N 0.663 120.885 120.200 0.037 0.000 2.046 375 E HA -0.016 4.334 4.350 0.000 0.000 0.190 375 E C 2.088 178.700 176.600 0.020 0.000 0.982 375 E CA 0.548 56.961 56.400 0.021 0.000 0.800 375 E CB -0.262 29.431 29.700 -0.012 0.000 0.756 375 E HN 0.197 nan 8.360 nan 0.000 0.449 376 L N 0.550 121.776 121.223 0.004 0.000 2.189 376 L HA -0.217 4.123 4.340 0.000 0.000 0.214 376 L C 2.155 179.068 176.870 0.071 0.000 1.097 376 L CA 1.544 56.373 54.840 -0.019 0.000 0.764 376 L CB -0.388 41.642 42.059 -0.049 0.000 0.900 376 L HN 0.161 nan 8.230 nan 0.000 0.436 377 Y N -0.372 119.924 120.300 -0.005 0.000 2.243 377 Y HA -0.188 4.362 4.550 -0.000 0.000 0.293 377 Y C 2.513 178.422 175.900 0.015 0.000 1.124 377 Y CA 1.696 59.809 58.100 0.022 0.000 1.159 377 Y CB -0.196 38.277 38.460 0.022 0.000 1.008 377 Y HN 0.296 nan 8.280 nan 0.000 0.527 378 Q N -0.250 119.565 119.800 0.025 0.000 2.096 378 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 378 Q C 1.749 177.675 176.000 -0.122 0.000 0.982 378 Q CA 1.673 57.436 55.803 -0.068 0.000 0.850 378 Q CB -0.177 28.566 28.738 0.007 0.000 0.901 378 Q HN 0.542 nan 8.270 nan 0.000 0.422 379 Q N 0.451 120.204 119.800 -0.078 0.000 2.415 379 Q HA -0.046 4.294 4.340 0.000 0.000 0.206 379 Q C 1.707 177.659 176.000 -0.080 0.000 0.946 379 Q CA 0.298 56.058 55.803 -0.071 0.000 0.951 379 Q CB 0.020 28.731 28.738 -0.044 0.000 1.026 379 Q HN 0.463 nan 8.270 nan 0.000 0.510 380 R N 0.302 120.728 120.500 -0.123 0.000 2.113 380 R HA -0.207 4.133 4.340 0.000 0.000 0.244 380 R C 2.002 178.205 176.300 -0.163 0.000 1.142 380 R CA 1.687 57.727 56.100 -0.100 0.000 0.953 380 R CB -0.835 29.376 30.300 -0.149 0.000 0.860 380 R HN 0.116 nan 8.270 nan 0.000 0.438 381 A N 2.399 125.108 122.820 -0.185 0.000 1.835 381 A HA -0.100 4.220 4.320 0.000 0.000 0.215 381 A C 2.287 179.751 177.584 -0.200 0.000 1.199 381 A CA 1.353 53.262 52.037 -0.213 0.000 0.615 381 A CB -0.763 18.141 19.000 -0.161 0.000 0.838 381 A HN 0.380 nan 8.150 nan 0.000 0.444 382 L N -0.295 120.849 121.223 -0.131 0.000 2.447 382 L HA -0.110 4.230 4.340 0.000 0.000 0.225 382 L C 1.970 178.795 176.870 -0.076 0.000 1.148 382 L CA 1.399 56.176 54.840 -0.104 0.000 0.808 382 L CB -0.554 41.462 42.059 -0.073 0.000 0.928 382 L HN 0.465 nan 8.230 nan 0.000 0.448 383 L N -0.699 120.502 121.223 -0.037 0.000 2.162 383 L HA -0.105 4.235 4.340 0.000 0.000 0.205 383 L C 2.648 179.544 176.870 0.043 0.000 1.086 383 L CA 1.064 56.003 54.840 0.164 0.000 0.778 383 L CB -0.297 41.930 42.059 0.280 0.000 0.928 383 L HN 0.350 nan 8.230 nan 0.000 0.446 384 S N -0.291 115.167 115.700 -0.404 0.000 2.507 384 S HA -0.068 4.402 4.470 0.000 0.000 0.235 384 S C 1.679 175.985 174.600 -0.490 0.000 0.988 384 S CA 0.733 58.275 58.200 -1.096 0.000 0.944 384 S CB -0.256 62.021 63.200 -1.538 0.000 0.762 384 S HN 0.408 nan 8.310 nan 0.000 0.526 385 L N -0.377 120.693 121.223 -0.254 0.000 2.515 385 L HA 0.370 4.710 4.340 0.000 0.000 0.223 385 L C 2.010 178.801 176.870 -0.131 0.000 1.079 385 L CA 0.248 54.995 54.840 -0.154 0.000 0.857 385 L CB -0.111 41.862 42.059 -0.143 0.000 1.050 385 L HN 0.275 nan 8.230 nan 0.000 0.476 386 L N -1.346 119.765 121.223 -0.188 0.000 2.477 386 L HA 0.182 4.522 4.340 0.000 0.000 0.220 386 L C 0.036 176.569 176.870 -0.561 0.000 1.106 386 L CA 0.286 54.886 54.840 -0.400 0.000 0.851 386 L CB 0.262 41.972 42.059 -0.581 0.000 0.994 386 L HN 0.036 nan 8.230 nan 0.000 0.462 387 F N -0.880 119.167 119.950 0.163 0.000 2.618 387 F HA 0.336 4.863 4.527 -0.000 0.000 0.332 387 F C 0.876 176.832 175.800 0.261 0.000 1.061 387 F CA -1.263 56.871 58.000 0.224 0.000 0.974 387 F CB 1.193 40.396 39.000 0.339 0.000 1.310 387 F HN -0.242 nan 8.300 nan 0.000 0.491 388 S N -0.542 115.387 115.700 0.381 0.000 2.584 388 S HA 0.070 4.540 4.470 0.000 0.000 0.270 388 S C 1.047 175.735 174.600 0.148 0.000 1.346 388 S CA -0.228 58.088 58.200 0.193 0.000 1.018 388 S CB 0.937 64.171 63.200 0.057 0.000 0.899 388 S HN 0.830 nan 8.310 nan 0.000 0.542 389 E N 1.534 121.688 120.200 -0.076 0.000 2.085 389 E HA -0.172 4.178 4.350 0.000 0.000 0.194 389 E C 1.729 177.891 176.600 -0.728 0.000 0.994 389 E CA 1.902 57.926 56.400 -0.627 0.000 0.801 389 E CB -0.643 28.721 29.700 -0.561 0.000 0.743 389 E HN 0.850 nan 8.360 nan 0.000 0.453 390 T N -0.145 114.156 114.554 -0.422 0.000 2.635 390 T HA -0.180 4.170 4.350 0.000 0.000 0.267 390 T C 2.080 176.585 174.700 -0.326 0.000 1.040 390 T CA 1.592 63.481 62.100 -0.352 0.000 1.156 390 T CB -0.369 68.350 68.868 -0.248 0.000 0.863 390 T HN 0.096 nan 8.240 nan 0.000 0.430 391 S N 0.313 115.854 115.700 -0.264 0.000 2.383 391 S HA -0.045 4.425 4.470 0.000 0.000 0.227 391 S C 1.807 176.174 174.600 -0.388 0.000 1.026 391 S CA 1.117 59.099 58.200 -0.362 0.000 0.981 391 S CB -0.279 62.770 63.200 -0.253 0.000 0.818 391 S HN 0.812 nan 8.310 nan 0.000 0.472 392 W N 0.278 121.529 121.300 -0.082 0.000 2.737 392 W HA 0.187 4.847 4.660 0.000 0.000 0.262 392 W C 1.299 177.852 176.519 0.056 0.000 1.282 392 W CA 0.234 57.633 57.345 0.091 0.000 1.386 392 W CB -0.827 28.777 29.460 0.240 0.000 1.099 392 W HN 0.322 nan 8.180 nan 0.000 0.621 393 H N -0.185 118.460 119.070 -0.709 0.000 2.457 393 H HA -0.113 4.443 4.556 0.000 0.000 0.294 393 H C 1.798 176.845 175.328 -0.469 0.000 1.064 393 H CA 2.187 57.775 56.048 -0.768 0.000 1.330 393 H CB -0.666 28.568 29.762 -0.881 0.000 1.395 393 H HN 0.196 nan 8.280 nan 0.000 0.541 394 Y N -0.109 119.980 120.300 -0.353 0.000 2.114 394 Y HA -0.153 4.397 4.550 0.000 0.000 0.284 394 Y C 1.899 177.750 175.900 -0.080 0.000 1.119 394 Y CA 1.397 59.317 58.100 -0.299 0.000 1.108 394 Y CB -1.026 37.198 38.460 -0.393 0.000 0.995 394 Y HN 0.135 nan 8.280 nan 0.000 0.491 395 F N -0.326 119.579 119.950 -0.076 0.000 2.087 395 F HA -0.349 4.178 4.527 -0.000 0.000 0.299 395 F C 2.399 178.191 175.800 -0.014 0.000 1.100 395 F CA 1.061 58.987 58.000 -0.124 0.000 1.226 395 F CB -0.781 38.233 39.000 0.024 0.000 0.983 395 F HN 0.220 nan 8.300 nan 0.000 0.479 396 L N 0.140 121.549 121.223 0.310 0.000 2.137 396 L HA -0.284 4.056 4.340 0.000 0.000 0.213 396 L C 2.141 179.208 176.870 0.328 0.000 1.085 396 L CA 1.980 57.016 54.840 0.325 0.000 0.760 396 L CB -0.999 41.297 42.059 0.395 0.000 0.893 396 L HN 0.215 nan 8.230 nan 0.000 0.434 397 H N -1.939 117.205 119.070 0.123 0.000 2.333 397 H HA -0.083 4.473 4.556 -0.000 0.000 0.302 397 H C 2.191 177.530 175.328 0.019 0.000 1.075 397 H CA 1.035 57.122 56.048 0.065 0.000 1.348 397 H CB 0.211 30.001 29.762 0.047 0.000 1.393 397 H HN 0.278 nan 8.280 nan 0.000 0.509 398 I N 0.865 121.486 120.570 0.085 0.000 2.208 398 I HA -0.306 3.864 4.170 0.000 0.000 0.245 398 I C 2.739 178.894 176.117 0.063 0.000 1.097 398 I CA 1.549 62.860 61.300 0.018 0.000 1.363 398 I CB -0.472 37.485 38.000 -0.072 0.000 1.051 398 I HN 0.276 nan 8.210 nan 0.000 0.413 399 S N 0.336 116.101 115.700 0.109 0.000 2.419 399 S HA -0.093 4.377 4.470 0.000 0.000 0.233 399 S C 1.829 176.476 174.600 0.079 0.000 1.016 399 S CA 0.996 59.271 58.200 0.125 0.000 0.974 399 S CB -0.683 62.664 63.200 0.245 0.000 0.786 399 S HN 0.475 nan 8.310 nan 0.000 0.492 400 L N 0.628 121.913 121.223 0.103 0.000 2.567 400 L HA 0.309 4.649 4.340 0.000 0.000 0.225 400 L C 1.702 178.578 176.870 0.009 0.000 1.119 400 L CA 0.379 55.239 54.840 0.034 0.000 0.871 400 L CB -0.806 41.303 42.059 0.082 0.000 1.036 400 L HN 0.613 nan 8.230 nan 0.000 0.459 401 G N 1.272 110.092 108.800 0.034 0.000 2.182 401 G HA2 -0.245 3.715 3.960 0.000 0.000 0.248 401 G HA3 -0.245 3.715 3.960 0.000 0.000 0.248 401 G C -0.012 174.888 174.900 0.000 0.000 1.042 401 G CA -0.100 45.020 45.100 0.034 0.000 0.775 401 G HN 0.211 nan 8.290 nan 0.000 0.501 402 L N -0.575 120.638 121.223 -0.016 0.000 2.375 402 L HA 0.863 5.203 4.340 0.000 0.000 0.268 402 L C 1.000 177.830 176.870 -0.066 0.000 1.058 402 L CA -0.147 54.637 54.840 -0.094 0.000 0.803 402 L CB 1.738 43.651 42.059 -0.242 0.000 1.212 402 L HN 0.471 nan 8.230 nan 0.000 0.451 403 G N -0.173 108.575 108.800 -0.087 0.000 2.428 403 G HA2 0.284 4.244 3.960 0.000 0.000 0.304 403 G HA3 0.284 4.244 3.960 0.000 0.000 0.304 403 G C -1.652 173.215 174.900 -0.055 0.000 1.303 403 G CA -0.549 44.527 45.100 -0.039 0.000 0.825 403 G HN 0.419 nan 8.290 nan 0.000 0.484 404 S N -0.391 115.276 115.700 -0.055 0.000 2.564 404 S HA 0.478 4.948 4.470 0.000 0.000 0.278 404 S C 1.116 175.672 174.600 -0.073 0.000 1.333 404 S CA 0.492 58.657 58.200 -0.058 0.000 1.048 404 S CB 1.265 64.417 63.200 -0.080 0.000 0.900 404 S HN 1.164 nan 8.310 nan 0.000 0.505 405 T N -1.738 112.802 114.554 -0.023 0.000 3.087 405 T HA 0.191 4.541 4.350 0.000 0.000 0.283 405 T C -0.182 174.558 174.700 0.068 0.000 0.956 405 T CA -0.180 61.917 62.100 -0.004 0.000 0.894 405 T CB -0.195 68.671 68.868 -0.004 0.000 1.160 405 T HN 0.636 nan 8.240 nan 0.000 0.532 406 H N 1.505 120.548 119.070 -0.045 0.000 2.569 406 H HA 0.620 5.176 4.556 0.000 0.000 0.247 406 H C -0.120 175.193 175.328 -0.026 0.000 1.346 406 H CA -1.003 55.030 56.048 -0.025 0.000 1.502 406 H CB -0.409 29.343 29.762 -0.017 0.000 1.512 406 H HN 0.171 nan 8.280 nan 0.000 0.502 407 L N 2.096 123.179 121.223 -0.233 0.000 2.477 407 L HA 0.070 4.410 4.340 0.000 0.000 0.289 407 L C 0.187 176.885 176.870 -0.287 0.000 1.279 407 L CA 0.744 55.462 54.840 -0.204 0.000 0.825 407 L CB 0.249 42.239 42.059 -0.115 0.000 1.085 407 L HN 0.591 nan 8.230 nan 0.000 0.548 408 T N 0.552 115.015 114.554 -0.153 0.000 3.078 408 T HA 0.234 4.584 4.350 0.000 0.000 0.328 408 T C -0.390 174.261 174.700 -0.083 0.000 0.987 408 T CA -0.746 61.280 62.100 -0.123 0.000 1.049 408 T CB 1.062 69.892 68.868 -0.063 0.000 1.011 408 T HN 0.389 nan 8.240 nan 0.000 0.463 409 R N 2.798 123.245 120.500 -0.088 0.000 2.466 409 R HA 0.117 4.457 4.340 0.000 0.000 0.280 409 R C 0.569 176.823 176.300 -0.075 0.000 0.926 409 R CA 1.239 57.285 56.100 -0.089 0.000 1.127 409 R CB -0.836 29.425 30.300 -0.065 0.000 0.871 409 R HN 0.893 nan 8.270 nan 0.000 0.421 410 D N 3.492 123.830 120.400 -0.103 0.000 3.941 410 D HA 0.047 4.687 4.640 0.000 0.000 0.225 410 D C 1.026 177.304 176.300 -0.037 0.000 1.298 410 D CA 0.869 54.825 54.000 -0.074 0.000 0.835 410 D CB -0.373 40.368 40.800 -0.098 0.000 1.205 410 D HN 0.747 nan 8.370 nan 0.000 0.644 411 G N 0.697 109.486 108.800 -0.018 0.000 2.313 411 G HA2 0.492 4.452 3.960 0.000 0.000 0.283 411 G HA3 0.492 4.452 3.960 0.000 0.000 0.283 411 G C 0.645 175.552 174.900 0.012 0.000 1.476 411 G CA 0.763 45.863 45.100 -0.001 0.000 1.054 411 G HN 1.240 nan 8.290 nan 0.000 0.550 412 E N -0.998 119.219 120.200 0.029 0.000 2.227 412 E HA 0.585 4.935 4.350 0.000 0.000 0.268 412 E C 0.262 176.910 176.600 0.080 0.000 0.990 412 E CA -0.938 55.495 56.400 0.054 0.000 0.856 412 E CB 0.695 30.436 29.700 0.069 0.000 1.159 412 E HN 0.677 nan 8.360 nan 0.000 0.401 413 R N 0.722 121.298 120.500 0.125 0.000 2.296 413 R HA 0.204 4.544 4.340 0.000 0.000 0.323 413 R C -0.119 176.337 176.300 0.260 0.000 1.067 413 R CA -0.164 56.044 56.100 0.180 0.000 0.946 413 R CB 0.334 30.753 30.300 0.197 0.000 0.991 413 R HN 0.424 nan 8.270 nan 0.000 0.448 414 K N 1.283 121.744 120.400 0.101 0.000 2.361 414 K HA 0.056 4.376 4.320 0.000 0.000 0.196 414 K C -0.141 176.303 176.600 -0.259 0.000 1.039 414 K CA 0.674 56.927 56.287 -0.057 0.000 1.001 414 K CB 0.521 32.983 32.500 -0.063 0.000 0.795 414 K HN 0.756 nan 8.250 nan 0.000 0.495 415 S N -1.530 114.144 115.700 -0.044 0.000 2.655 415 S HA 0.590 5.060 4.470 0.000 0.000 0.266 415 S C -1.443 173.264 174.600 0.179 0.000 1.149 415 S CA -1.142 57.018 58.200 -0.067 0.000 0.818 415 S CB 1.013 64.144 63.200 -0.116 0.000 1.130 415 S HN 0.015 nan 8.310 nan 0.000 0.476 416 M N 1.672 121.376 119.600 0.174 0.000 2.471 416 M HA 0.687 5.167 4.480 0.000 0.000 0.284 416 M C -1.626 174.732 176.300 0.095 0.000 1.203 416 M CA 0.044 55.433 55.300 0.148 0.000 0.915 416 M CB 1.880 34.592 32.600 0.187 0.000 1.734 416 M HN 1.532 nan 8.290 nan 0.000 0.485 417 S N 1.995 117.732 115.700 0.061 0.000 2.661 417 S HA 0.921 5.391 4.470 0.000 0.000 0.268 417 S C -1.762 172.859 174.600 0.035 0.000 1.162 417 S CA -0.758 57.471 58.200 0.048 0.000 0.817 417 S CB 2.022 65.245 63.200 0.039 0.000 1.141 417 S HN 0.788 nan 8.310 nan 0.000 0.477 418 V N 1.274 121.211 119.914 0.038 0.000 2.817 418 V HA 0.693 4.813 4.120 0.000 0.000 0.303 418 V C -1.465 174.658 176.094 0.048 0.000 1.151 418 V CA -0.561 61.760 62.300 0.035 0.000 0.929 418 V CB 1.621 33.463 31.823 0.032 0.000 1.030 418 V HN 1.142 nan 8.190 nan 0.000 0.427 419 E N 3.712 123.942 120.200 0.051 0.000 2.331 419 E HA 0.835 5.185 4.350 0.000 0.000 0.275 419 E C -1.252 175.395 176.600 0.078 0.000 0.895 419 E CA -1.219 55.220 56.400 0.065 0.000 0.753 419 E CB 2.869 32.597 29.700 0.047 0.000 1.216 419 E HN 0.521 nan 8.360 nan 0.000 0.434 420 R N 1.135 121.709 120.500 0.123 0.000 2.575 420 R HA 0.451 4.791 4.340 0.000 0.000 0.293 420 R C -1.113 175.253 176.300 0.110 0.000 0.983 420 R CA -0.778 55.415 56.100 0.156 0.000 0.887 420 R CB 2.592 33.024 30.300 0.220 0.000 1.184 420 R HN 0.532 nan 8.270 nan 0.000 0.445 421 T N 4.192 118.736 114.554 -0.016 0.000 2.799 421 T HA 0.582 4.932 4.350 0.000 0.000 0.286 421 T C -0.966 173.646 174.700 -0.148 0.000 0.973 421 T CA -0.110 61.825 62.100 -0.275 0.000 1.035 421 T CB 0.314 69.089 68.868 -0.154 0.000 0.932 421 T HN 0.390 nan 8.240 nan 0.000 0.469 422 F N -0.061 119.886 119.950 -0.004 0.000 2.711 422 F HA 0.742 5.269 4.527 0.000 0.000 0.313 422 F C 0.080 175.874 175.800 -0.010 0.000 1.141 422 F CA -1.593 56.407 58.000 -0.000 0.000 0.941 422 F CB 0.589 39.588 39.000 -0.001 0.000 1.349 422 F HN 0.390 nan 8.300 nan 0.000 0.464 423 S N 0.182 116.053 115.700 0.285 0.000 2.566 423 S HA 0.055 4.525 4.470 0.000 0.000 0.280 423 S C 0.091 174.868 174.600 0.295 0.000 1.343 423 S CA -0.275 58.035 58.200 0.184 0.000 1.036 423 S CB 0.167 63.444 63.200 0.129 0.000 0.866 423 S HN 0.861 nan 8.310 nan 0.000 0.526 424 E N 1.490 121.785 120.200 0.159 0.000 2.492 424 E HA 0.059 4.409 4.350 0.000 0.000 0.266 424 E C -0.708 176.007 176.600 0.193 0.000 1.047 424 E CA 0.639 57.139 56.400 0.168 0.000 0.968 424 E CB 0.259 30.006 29.700 0.078 0.000 0.960 424 E HN 0.568 nan 8.360 nan 0.000 0.452 425 I N 3.589 124.277 120.570 0.196 0.000 2.611 425 I HA 0.079 4.249 4.170 0.000 0.000 0.287 425 I C -0.675 175.487 176.117 0.076 0.000 1.184 425 I CA -0.558 60.792 61.300 0.083 0.000 1.054 425 I CB 1.455 39.423 38.000 -0.053 0.000 1.257 425 I HN 0.577 nan 8.210 nan 0.000 0.435 426 N N 3.879 122.605 118.700 0.043 0.000 2.143 426 N HA 0.098 4.838 4.740 0.000 0.000 0.222 426 N C 0.063 175.589 175.510 0.027 0.000 1.264 426 N CA -0.519 52.554 53.050 0.039 0.000 0.897 426 N CB 0.411 38.924 38.487 0.042 0.000 1.092 426 N HN 0.342 nan 8.380 nan 0.000 0.516 427 K N 0.864 121.276 120.400 0.020 0.000 2.312 427 K HA 0.440 4.760 4.320 0.000 0.000 0.287 427 K C 0.996 177.618 176.600 0.036 0.000 1.062 427 K CA -0.008 56.295 56.287 0.027 0.000 0.934 427 K CB 0.809 33.322 32.500 0.021 0.000 1.027 427 K HN 0.142 nan 8.250 nan 0.000 0.478 428 A N 4.303 127.159 122.820 0.060 0.000 1.903 428 A HA -0.308 4.012 4.320 0.000 0.000 0.219 428 A C 2.183 179.898 177.584 0.219 0.000 1.191 428 A CA 2.518 54.618 52.037 0.105 0.000 0.638 428 A CB -1.112 17.987 19.000 0.164 0.000 0.823 428 A HN 0.971 nan 8.150 nan 0.000 0.451 429 E N -0.053 120.256 120.200 0.182 0.000 2.026 429 E HA -0.323 4.027 4.350 0.000 0.000 0.206 429 E C 1.837 178.530 176.600 0.155 0.000 1.028 429 E CA 1.847 58.352 56.400 0.176 0.000 0.845 429 E CB -1.091 28.656 29.700 0.079 0.000 0.772 429 E HN 0.808 nan 8.360 nan 0.000 0.462 430 E N 0.090 120.328 120.200 0.063 0.000 2.114 430 E HA -0.290 4.060 4.350 0.000 0.000 0.199 430 E C 2.506 179.098 176.600 -0.013 0.000 1.008 430 E CA 1.640 58.041 56.400 0.002 0.000 0.810 430 E CB -0.211 29.461 29.700 -0.048 0.000 0.739 430 E HN 0.700 nan 8.360 nan 0.000 0.456 431 Q N -0.544 119.247 119.800 -0.016 0.000 2.135 431 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 431 Q C 1.917 177.900 176.000 -0.028 0.000 0.981 431 Q CA 1.467 57.228 55.803 -0.069 0.000 0.856 431 Q CB -0.253 28.408 28.738 -0.129 0.000 0.902 431 Q HN 0.467 nan 8.270 nan 0.000 0.425 432 Y N 0.060 120.391 120.300 0.052 0.000 2.263 432 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 432 Y C 2.868 178.845 175.900 0.129 0.000 1.130 432 Y CA 1.123 59.300 58.100 0.128 0.000 1.179 432 Y CB 0.051 38.584 38.460 0.122 0.000 0.998 432 Y HN 0.080 nan 8.280 nan 0.000 0.532 433 S N 0.022 115.833 115.700 0.185 0.000 2.345 433 S HA -0.148 4.322 4.470 0.000 0.000 0.219 433 S C 2.084 176.663 174.600 -0.034 0.000 1.031 433 S CA 0.739 58.960 58.200 0.035 0.000 0.984 433 S CB -0.566 62.635 63.200 0.001 0.000 0.874 433 S HN 0.383 nan 8.310 nan 0.000 0.451 434 L N 1.739 122.938 121.223 -0.039 0.000 2.043 434 L HA -0.137 4.203 4.340 0.000 0.000 0.212 434 L C 2.708 179.564 176.870 -0.022 0.000 1.075 434 L CA 2.191 56.984 54.840 -0.079 0.000 0.752 434 L CB -1.827 40.135 42.059 -0.160 0.000 0.891 434 L HN 0.619 nan 8.230 nan 0.000 0.432 435 C N -0.203 119.131 119.300 0.057 0.000 2.432 435 C HA -0.210 4.250 4.460 0.000 0.000 0.277 435 C C 2.902 177.934 174.990 0.070 0.000 1.249 435 C CA 1.408 60.518 59.018 0.153 0.000 1.725 435 C CB -0.744 27.193 27.740 0.328 0.000 2.028 435 C HN 0.649 nan 8.230 nan 0.000 0.477 436 Q N 0.297 119.964 119.800 -0.222 0.000 2.045 436 Q HA -0.268 4.072 4.340 0.000 0.000 0.206 436 Q C 2.085 177.889 176.000 -0.326 0.000 0.991 436 Q CA 2.365 57.689 55.803 -0.799 0.000 0.851 436 Q CB -0.370 27.774 28.738 -0.990 0.000 0.911 436 Q HN 0.755 nan 8.270 nan 0.000 0.418 437 E N 0.204 120.285 120.200 -0.198 0.000 2.114 437 E HA -0.225 4.125 4.350 0.000 0.000 0.199 437 E C 2.155 178.718 176.600 -0.062 0.000 1.008 437 E CA 1.618 57.949 56.400 -0.114 0.000 0.810 437 E CB -0.163 29.486 29.700 -0.085 0.000 0.739 437 E HN 0.380 nan 8.360 nan 0.000 0.456 438 L N 0.062 121.269 121.223 -0.027 0.000 2.005 438 L HA -0.198 4.142 4.340 0.000 0.000 0.207 438 L C 2.672 179.554 176.870 0.021 0.000 1.072 438 L CA 0.828 55.677 54.840 0.015 0.000 0.744 438 L CB -0.622 41.467 42.059 0.049 0.000 0.895 438 L HN 0.317 nan 8.230 nan 0.000 0.433 439 C N -0.700 118.623 119.300 0.038 0.000 2.391 439 C HA -0.236 4.224 4.460 0.000 0.000 0.276 439 C C 3.360 178.364 174.990 0.024 0.000 1.217 439 C CA 1.484 60.542 59.018 0.067 0.000 1.766 439 C CB -0.908 26.919 27.740 0.146 0.000 2.046 439 C HN 0.606 nan 8.230 nan 0.000 0.475 440 S N 0.427 116.111 115.700 -0.026 0.000 2.344 440 S HA -0.213 4.257 4.470 0.000 0.000 0.217 440 S C 1.911 176.504 174.600 -0.013 0.000 1.033 440 S CA 2.087 60.269 58.200 -0.030 0.000 1.017 440 S CB -0.466 62.696 63.200 -0.063 0.000 0.941 440 S HN 0.652 nan 8.310 nan 0.000 0.430 441 E N 0.673 120.864 120.200 -0.014 0.000 2.114 441 E HA -0.185 4.165 4.350 0.000 0.000 0.199 441 E C 1.904 178.507 176.600 0.004 0.000 1.008 441 E CA 1.629 58.026 56.400 -0.006 0.000 0.810 441 E CB -0.632 29.067 29.700 -0.003 0.000 0.739 441 E HN 0.501 nan 8.360 nan 0.000 0.456 442 L N -0.094 121.140 121.223 0.017 0.000 2.072 442 L HA 0.129 4.469 4.340 0.000 0.000 0.205 442 L C 2.202 179.088 176.870 0.027 0.000 1.079 442 L CA 2.080 56.938 54.840 0.029 0.000 0.752 442 L CB -0.950 41.138 42.059 0.048 0.000 0.906 442 L HN 0.173 nan 8.230 nan 0.000 0.436 443 A N -0.929 121.906 122.820 0.026 0.000 1.933 443 A HA -0.253 4.067 4.320 0.000 0.000 0.218 443 A C 2.192 179.780 177.584 0.005 0.000 1.175 443 A CA 1.910 53.960 52.037 0.021 0.000 0.628 443 A CB -0.542 18.472 19.000 0.023 0.000 0.814 443 A HN 0.679 nan 8.150 nan 0.000 0.444 444 Q N -0.517 119.283 119.800 0.000 0.000 2.083 444 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 444 Q C 1.295 177.289 176.000 -0.010 0.000 0.969 444 Q CA 1.321 57.119 55.803 -0.007 0.000 0.838 444 Q CB -0.150 28.582 28.738 -0.010 0.000 0.900 444 Q HN 0.593 nan 8.270 nan 0.000 0.436 445 D N 0.521 120.917 120.400 -0.008 0.000 2.264 445 D HA -0.112 4.528 4.640 0.000 0.000 0.208 445 D C 1.639 177.930 176.300 -0.016 0.000 0.966 445 D CA 0.624 54.617 54.000 -0.012 0.000 0.864 445 D CB 0.128 40.923 40.800 -0.008 0.000 0.933 445 D HN 0.118 nan 8.370 nan 0.000 0.499 446 L N 0.657 121.872 121.223 -0.013 0.000 2.395 446 L HA -0.062 4.278 4.340 0.000 0.000 0.218 446 L C 2.056 178.895 176.870 -0.052 0.000 1.130 446 L CA 1.212 56.032 54.840 -0.033 0.000 0.826 446 L CB -0.157 41.896 42.059 -0.010 0.000 0.941 446 L HN -0.173 nan 8.230 nan 0.000 0.451 447 Q N -0.274 119.506 119.800 -0.034 0.000 2.089 447 Q HA -0.123 4.217 4.340 0.000 0.000 0.195 447 Q C 2.056 178.034 176.000 -0.037 0.000 0.963 447 Q CA 1.455 57.238 55.803 -0.034 0.000 0.834 447 Q CB -0.002 28.723 28.738 -0.022 0.000 0.906 447 Q HN 0.364 nan 8.270 nan 0.000 0.452 448 K N 0.229 120.611 120.400 -0.030 0.000 2.304 448 K HA -0.210 4.110 4.320 0.000 0.000 0.204 448 K C 0.890 177.469 176.600 -0.034 0.000 1.044 448 K CA 1.596 57.867 56.287 -0.027 0.000 0.932 448 K CB -0.011 32.476 32.500 -0.021 0.000 0.735 448 K HN 0.373 nan 8.250 nan 0.000 0.468 449 E N -0.859 119.310 120.200 -0.052 0.000 2.583 449 E HA 0.095 4.445 4.350 0.000 0.000 0.213 449 E C -0.266 176.280 176.600 -0.090 0.000 0.989 449 E CA -0.012 56.347 56.400 -0.068 0.000 0.991 449 E CB 0.802 30.451 29.700 -0.084 0.000 1.040 449 E HN 0.274 nan 8.360 nan 0.000 0.481 450 R N 0.947 121.400 120.500 -0.078 0.000 3.225 450 R HA -0.205 4.135 4.340 0.000 0.000 0.245 450 R C -0.382 175.844 176.300 -0.122 0.000 0.928 450 R CA 1.097 57.149 56.100 -0.079 0.000 0.632 450 R CB -3.165 27.101 30.300 -0.057 0.000 1.038 450 R HN 0.175 nan 8.270 nan 0.000 0.461 451 L N -0.560 120.554 121.223 -0.181 0.000 2.334 451 L HA 0.736 5.076 4.340 0.000 0.000 0.270 451 L C 0.497 177.223 176.870 -0.240 0.000 1.018 451 L CA -1.044 53.610 54.840 -0.310 0.000 0.811 451 L CB 2.249 43.952 42.059 -0.593 0.000 1.271 451 L HN 0.436 nan 8.230 nan 0.000 0.443 452 K N 0.700 120.960 120.400 -0.233 0.000 2.535 452 K HA 0.624 4.944 4.320 0.000 0.000 0.251 452 K C -0.795 175.878 176.600 0.121 0.000 0.942 452 K CA -0.639 55.621 56.287 -0.045 0.000 0.798 452 K CB 2.303 34.796 32.500 -0.010 0.000 1.267 452 K HN 0.717 nan 8.250 nan 0.000 0.434 453 G N 0.796 109.759 108.800 0.272 0.000 2.600 453 G HA2 0.409 4.369 3.960 0.000 0.000 0.303 453 G HA3 0.409 4.369 3.960 0.000 0.000 0.303 453 G C -0.076 174.930 174.900 0.177 0.000 1.253 453 G CA -0.841 44.505 45.100 0.411 0.000 0.974 453 G HN 0.655 nan 8.290 nan 0.000 0.483 454 R N -0.696 119.869 120.500 0.109 0.000 2.546 454 R HA 0.277 4.617 4.340 0.000 0.000 0.320 454 R C -0.495 175.817 176.300 0.020 0.000 1.021 454 R CA -0.230 55.902 56.100 0.054 0.000 1.088 454 R CB 0.407 30.731 30.300 0.041 0.000 1.278 454 R HN 0.273 nan 8.270 nan 0.000 0.557 455 T N 0.920 115.479 114.554 0.008 0.000 2.937 455 T HA 0.370 4.720 4.350 0.000 0.000 0.297 455 T C -0.891 173.806 174.700 -0.005 0.000 0.991 455 T CA -0.522 61.568 62.100 -0.017 0.000 0.990 455 T CB 2.586 71.419 68.868 -0.058 0.000 0.991 455 T HN -0.115 nan 8.240 nan 0.000 0.440 456 V N 3.487 123.403 119.914 0.004 0.000 2.448 456 V HA 0.645 4.765 4.120 0.000 0.000 0.295 456 V C -0.126 175.971 176.094 0.005 0.000 1.025 456 V CA -0.691 61.619 62.300 0.016 0.000 0.859 456 V CB 1.985 33.825 31.823 0.029 0.000 0.988 456 V HN 1.036 nan 8.190 nan 0.000 0.431 457 T N 5.923 120.481 114.554 0.007 0.000 2.809 457 T HA 0.572 4.922 4.350 0.000 0.000 0.284 457 T C -0.318 174.391 174.700 0.014 0.000 0.992 457 T CA -0.216 61.886 62.100 0.002 0.000 0.957 457 T CB 1.693 70.556 68.868 -0.008 0.000 0.942 457 T HN 0.594 nan 8.240 nan 0.000 0.439 458 I N 2.372 122.949 120.570 0.011 0.000 2.577 458 I HA 0.637 4.807 4.170 0.000 0.000 0.300 458 I C -0.454 175.672 176.117 0.014 0.000 0.990 458 I CA -0.810 60.501 61.300 0.019 0.000 1.283 458 I CB 1.194 39.201 38.000 0.011 0.000 1.411 458 I HN 0.542 nan 8.210 nan 0.000 0.515 459 K N 7.844 128.258 120.400 0.023 0.000 2.565 459 K HA 0.516 4.836 4.320 0.000 0.000 0.249 459 K C -2.225 174.388 176.600 0.022 0.000 0.958 459 K CA -0.654 55.644 56.287 0.019 0.000 0.806 459 K CB 1.417 33.930 32.500 0.021 0.000 1.194 459 K HN 0.663 nan 8.250 nan 0.000 0.434 460 L N 3.649 124.877 121.223 0.009 0.000 2.341 460 L HA 0.542 4.882 4.340 0.000 0.000 0.278 460 L C -0.661 176.201 176.870 -0.013 0.000 1.005 460 L CA -0.949 53.895 54.840 0.006 0.000 0.818 460 L CB 1.996 44.055 42.059 0.001 0.000 1.259 460 L HN 0.566 nan 8.230 nan 0.000 0.418 461 K N 2.478 122.852 120.400 -0.044 0.000 2.450 461 K HA 0.381 4.701 4.320 0.000 0.000 0.257 461 K C -0.792 175.736 176.600 -0.119 0.000 0.953 461 K CA -0.666 55.576 56.287 -0.075 0.000 0.844 461 K CB 1.178 33.615 32.500 -0.104 0.000 1.103 461 K HN 0.497 nan 8.250 nan 0.000 0.429 462 N N 1.773 120.424 118.700 -0.082 0.000 2.479 462 N HA -0.032 4.708 4.740 0.000 0.000 0.257 462 N C 1.077 176.486 175.510 -0.168 0.000 1.232 462 N CA -0.324 52.678 53.050 -0.080 0.000 0.920 462 N CB 0.984 39.456 38.487 -0.025 0.000 1.105 462 N HN 0.246 nan 8.380 nan 0.000 0.444 463 V N 0.775 120.598 119.914 -0.151 0.000 2.794 463 V HA -0.213 3.907 4.120 0.000 0.000 0.260 463 V C 1.023 177.014 176.094 -0.173 0.000 1.103 463 V CA 1.358 63.529 62.300 -0.215 0.000 1.125 463 V CB -0.650 31.122 31.823 -0.084 0.000 0.702 463 V HN 0.649 nan 8.190 nan 0.000 0.494 464 N N -0.726 117.965 118.700 -0.016 0.000 2.268 464 N HA 0.162 4.902 4.740 0.000 0.000 0.204 464 N C 0.321 176.062 175.510 0.384 0.000 1.124 464 N CA 0.006 53.178 53.050 0.203 0.000 0.838 464 N CB 0.403 38.966 38.487 0.127 0.000 0.994 464 N HN 0.483 nan 8.380 nan 0.000 0.489 465 F N -1.003 118.974 119.950 0.044 0.000 2.840 465 F HA -0.274 4.253 4.527 0.000 0.000 0.310 465 F C 1.008 176.824 175.800 0.027 0.000 0.688 465 F CA 0.743 58.774 58.000 0.051 0.000 1.286 465 F CB -2.196 36.869 39.000 0.108 0.000 1.612 465 F HN 0.058 nan 8.300 nan 0.000 0.335 466 E N 0.359 120.636 120.200 0.129 0.000 2.371 466 E HA 0.704 5.054 4.350 0.000 0.000 0.257 466 E C -0.038 176.592 176.600 0.049 0.000 1.134 466 E CA 0.241 56.688 56.400 0.078 0.000 0.919 466 E CB 1.501 31.228 29.700 0.046 0.000 1.025 466 E HN 0.305 nan 8.360 nan 0.000 0.438 467 V N 2.144 122.081 119.914 0.039 0.000 2.623 467 V HA 0.429 4.549 4.120 0.000 0.000 0.304 467 V C -0.424 175.678 176.094 0.014 0.000 1.054 467 V CA -0.917 61.397 62.300 0.025 0.000 0.882 467 V CB 1.787 33.632 31.823 0.036 0.000 1.002 467 V HN 0.761 nan 8.190 nan 0.000 0.424 468 K N 1.715 122.118 120.400 0.006 0.000 2.164 468 K HA 0.708 5.028 4.320 0.000 0.000 0.258 468 K C -0.397 176.204 176.600 0.001 0.000 0.951 468 K CA -0.508 55.779 56.287 0.001 0.000 0.844 468 K CB 2.027 34.523 32.500 -0.005 0.000 1.099 468 K HN 0.679 nan 8.250 nan 0.000 0.435 469 T N 2.846 117.400 114.554 -0.001 0.000 3.133 469 T HA 0.241 4.591 4.350 0.000 0.000 0.368 469 T C -0.906 173.790 174.700 -0.006 0.000 1.190 469 T CA -0.885 61.214 62.100 -0.001 0.000 1.282 469 T CB 0.072 68.941 68.868 0.001 0.000 1.042 469 T HN 0.332 nan 8.240 nan 0.000 0.536 470 R N 2.228 122.723 120.500 -0.008 0.000 2.459 470 R HA 0.883 5.223 4.340 0.000 0.000 0.281 470 R C 0.100 176.393 176.300 -0.012 0.000 1.050 470 R CA -0.340 55.753 56.100 -0.012 0.000 1.055 470 R CB 1.400 31.689 30.300 -0.018 0.000 1.045 470 R HN 0.729 nan 8.270 nan 0.000 0.495 471 A N 0.214 123.026 122.820 -0.014 0.000 2.524 471 A HA 0.745 5.065 4.320 0.000 0.000 0.289 471 A C -1.036 176.538 177.584 -0.016 0.000 1.248 471 A CA -0.558 51.470 52.037 -0.014 0.000 0.712 471 A CB 2.109 21.099 19.000 -0.018 0.000 1.312 471 A HN 0.511 nan 8.150 nan 0.000 0.441 472 S N -0.530 115.161 115.700 -0.015 0.000 2.467 472 S HA 0.471 4.941 4.470 0.000 0.000 0.320 472 S C -0.583 174.010 174.600 -0.012 0.000 0.940 472 S CA 0.200 58.391 58.200 -0.014 0.000 0.896 472 S CB 0.258 63.449 63.200 -0.015 0.000 1.172 472 S HN 1.981 nan 8.310 nan 0.000 0.450 473 T N 1.531 116.078 114.554 -0.013 0.000 2.881 473 T HA 0.874 5.224 4.350 0.000 0.000 0.278 473 T C 0.412 175.110 174.700 -0.004 0.000 0.982 473 T CA -0.069 62.025 62.100 -0.009 0.000 0.989 473 T CB 1.111 69.970 68.868 -0.016 0.000 1.058 473 T HN 1.282 nan 8.240 nan 0.000 0.529 474 V N -0.503 119.413 119.914 0.003 0.000 3.164 474 V HA 0.694 4.814 4.120 0.000 0.000 0.313 474 V C 1.120 177.219 176.094 0.008 0.000 1.188 474 V CA -0.212 62.092 62.300 0.005 0.000 1.058 474 V CB 1.091 32.919 31.823 0.009 0.000 1.110 474 V HN 1.080 nan 8.190 nan 0.000 0.453 475 S N -0.082 115.623 115.700 0.008 0.000 2.404 475 S HA -0.047 4.423 4.470 0.000 0.000 0.223 475 S C 1.845 176.453 174.600 0.014 0.000 1.040 475 S CA 0.845 59.051 58.200 0.010 0.000 0.957 475 S CB -0.666 62.538 63.200 0.007 0.000 0.826 475 S HN 1.355 nan 8.310 nan 0.000 0.491 476 S N 1.843 117.552 115.700 0.015 0.000 2.500 476 S HA 0.167 4.637 4.470 0.000 0.000 0.210 476 S C 0.715 175.331 174.600 0.026 0.000 1.101 476 S CA 0.711 58.922 58.200 0.018 0.000 1.272 476 S CB -1.086 62.124 63.200 0.016 0.000 1.071 476 S HN 1.419 nan 8.310 nan 0.000 0.397 477 V N -0.014 119.919 119.914 0.031 0.000 2.539 477 V HA 0.257 4.377 4.120 0.000 0.000 0.246 477 V C -1.280 174.840 176.094 0.043 0.000 1.882 477 V CA -0.553 61.774 62.300 0.044 0.000 0.734 477 V CB 0.446 32.296 31.823 0.045 0.000 1.291 477 V HN 0.636 nan 8.190 nan 0.000 0.525 478 V N 5.661 125.608 119.914 0.056 0.000 2.834 478 V HA 0.892 5.012 4.120 0.000 0.000 0.313 478 V C 0.948 177.076 176.094 0.057 0.000 1.060 478 V CA 0.847 63.178 62.300 0.053 0.000 0.989 478 V CB 1.784 33.641 31.823 0.056 0.000 1.041 478 V HN 1.179 nan 8.190 nan 0.000 0.459 479 S N 0.206 115.932 115.700 0.045 0.000 2.660 479 S HA 0.049 4.519 4.470 0.000 0.000 0.262 479 S C 0.718 175.336 174.600 0.031 0.000 1.006 479 S CA 0.602 58.821 58.200 0.032 0.000 1.174 479 S CB 0.079 63.286 63.200 0.011 0.000 0.939 479 S HN 1.010 nan 8.310 nan 0.000 0.438 480 T N 0.584 115.158 114.554 0.033 0.000 2.904 480 T HA 0.733 5.083 4.350 0.000 0.000 0.290 480 T C 1.468 176.199 174.700 0.051 0.000 1.018 480 T CA 0.124 62.244 62.100 0.034 0.000 1.075 480 T CB 1.291 70.177 68.868 0.030 0.000 0.986 480 T HN 0.412 nan 8.240 nan 0.000 0.523 481 A N 1.650 124.497 122.820 0.045 0.000 1.917 481 A HA -0.118 4.202 4.320 0.000 0.000 0.219 481 A C 2.154 179.803 177.584 0.108 0.000 1.182 481 A CA 1.930 54.002 52.037 0.060 0.000 0.633 481 A CB -1.028 17.984 19.000 0.020 0.000 0.819 481 A HN 0.922 nan 8.150 nan 0.000 0.448 482 E N 0.238 120.493 120.200 0.092 0.000 2.051 482 E HA -0.164 4.186 4.350 0.000 0.000 0.192 482 E C 1.933 178.609 176.600 0.128 0.000 0.991 482 E CA 1.625 58.101 56.400 0.127 0.000 0.799 482 E CB -0.371 29.377 29.700 0.081 0.000 0.748 482 E HN 0.779 nan 8.360 nan 0.000 0.449 483 E N 0.207 120.458 120.200 0.084 0.000 2.077 483 E HA -0.155 4.195 4.350 0.000 0.000 0.193 483 E C 2.165 178.810 176.600 0.073 0.000 0.989 483 E CA 0.858 57.297 56.400 0.064 0.000 0.800 483 E CB -0.163 29.566 29.700 0.049 0.000 0.746 483 E HN 0.258 nan 8.360 nan 0.000 0.452 484 I N 0.377 121.007 120.570 0.099 0.000 2.163 484 I HA -0.235 3.935 4.170 0.000 0.000 0.240 484 I C 2.241 178.445 176.117 0.145 0.000 1.081 484 I CA 0.828 62.193 61.300 0.109 0.000 1.353 484 I CB -0.175 37.894 38.000 0.115 0.000 1.054 484 I HN 0.078 nan 8.210 nan 0.000 0.407 485 F N 1.894 121.860 119.950 0.028 0.000 2.494 485 F HA -0.149 4.378 4.527 0.000 0.000 0.298 485 F C 2.194 178.014 175.800 0.034 0.000 1.106 485 F CA 0.681 58.701 58.000 0.033 0.000 1.452 485 F CB -0.405 38.613 39.000 0.031 0.000 1.085 485 F HN 0.001 nan 8.300 nan 0.000 0.569 486 A N 0.727 123.539 122.820 -0.013 0.000 1.841 486 A HA -0.124 4.196 4.320 0.000 0.000 0.214 486 A C 2.161 179.665 177.584 -0.132 0.000 1.195 486 A CA 1.819 53.798 52.037 -0.097 0.000 0.611 486 A CB -0.851 18.141 19.000 -0.014 0.000 0.835 486 A HN 0.278 nan 8.150 nan 0.000 0.443 487 I N 0.078 120.611 120.570 -0.061 0.000 2.315 487 I HA -0.147 4.023 4.170 0.000 0.000 0.248 487 I C 2.743 178.818 176.117 -0.069 0.000 1.117 487 I CA 1.438 62.708 61.300 -0.050 0.000 1.404 487 I CB -1.807 36.186 38.000 -0.011 0.000 1.071 487 I HN 0.327 nan 8.210 nan 0.000 0.419 488 A N 1.001 123.783 122.820 -0.063 0.000 2.119 488 A HA -0.074 4.246 4.320 0.000 0.000 0.217 488 A C 2.511 180.016 177.584 -0.131 0.000 1.153 488 A CA 1.766 53.778 52.037 -0.043 0.000 0.692 488 A CB -0.647 18.396 19.000 0.073 0.000 0.799 488 A HN 0.464 nan 8.150 nan 0.000 0.458 489 K N -0.934 119.263 120.400 -0.338 0.000 2.186 489 K HA 0.175 4.495 4.320 0.000 0.000 0.202 489 K C 2.032 178.572 176.600 -0.100 0.000 1.052 489 K CA 1.647 57.731 56.287 -0.338 0.000 0.965 489 K CB -1.261 30.804 32.500 -0.725 0.000 0.746 489 K HN 0.716 nan 8.250 nan 0.000 0.457 490 E N 1.292 121.423 120.200 -0.114 0.000 2.047 490 E HA 0.013 4.363 4.350 0.000 0.000 0.191 490 E C 2.144 178.720 176.600 -0.040 0.000 0.987 490 E CA 1.251 57.616 56.400 -0.058 0.000 0.799 490 E CB -0.657 29.006 29.700 -0.061 0.000 0.752 490 E HN 0.512 nan 8.360 nan 0.000 0.449 491 L N -0.747 120.448 121.223 -0.047 0.000 2.046 491 L HA -0.084 4.256 4.340 0.000 0.000 0.208 491 L C 2.824 179.664 176.870 -0.049 0.000 1.077 491 L CA 1.242 56.058 54.840 -0.040 0.000 0.747 491 L CB -0.272 41.769 42.059 -0.031 0.000 0.896 491 L HN 0.374 nan 8.230 nan 0.000 0.432 492 L N 0.714 121.900 121.223 -0.061 0.000 2.109 492 L HA -0.148 4.192 4.340 0.000 0.000 0.207 492 L C 2.859 179.642 176.870 -0.145 0.000 1.086 492 L CA 2.353 57.123 54.840 -0.116 0.000 0.760 492 L CB -0.898 41.064 42.059 -0.161 0.000 0.910 492 L HN 0.113 nan 8.230 nan 0.000 0.437 493 K N -1.150 119.229 120.400 -0.034 0.000 2.057 493 K HA -0.132 4.188 4.320 0.000 0.000 0.207 493 K C 1.951 178.533 176.600 -0.031 0.000 1.049 493 K CA 2.096 58.414 56.287 0.052 0.000 0.931 493 K CB -2.002 30.590 32.500 0.152 0.000 0.714 493 K HN 0.562 nan 8.250 nan 0.000 0.440 494 T N 1.165 115.692 114.554 -0.046 0.000 2.803 494 T HA -0.109 4.241 4.350 0.000 0.000 0.269 494 T C 1.371 176.017 174.700 -0.090 0.000 1.052 494 T CA 1.333 63.392 62.100 -0.069 0.000 1.136 494 T CB -0.093 68.744 68.868 -0.052 0.000 0.864 494 T HN 0.554 nan 8.240 nan 0.000 0.467 495 E N 0.248 120.397 120.200 -0.085 0.000 2.478 495 E HA 0.230 4.580 4.350 0.000 0.000 0.194 495 E C 1.754 178.299 176.600 -0.091 0.000 1.045 495 E CA 0.191 56.543 56.400 -0.081 0.000 0.868 495 E CB 0.039 29.698 29.700 -0.068 0.000 0.885 495 E HN 0.539 nan 8.360 nan 0.000 0.505 496 I N 0.323 120.828 120.570 -0.108 0.000 3.526 496 I HA -0.056 4.114 4.170 0.000 0.000 0.294 496 I C 2.138 178.184 176.117 -0.119 0.000 1.229 496 I CA 0.913 62.157 61.300 -0.092 0.000 1.408 496 I CB 0.006 37.950 38.000 -0.094 0.000 1.127 496 I HN 0.004 nan 8.210 nan 0.000 0.439 497 D N 1.188 121.475 120.400 -0.187 0.000 2.162 497 D HA 0.071 4.711 4.640 0.000 0.000 0.203 497 D C 2.271 178.205 176.300 -0.611 0.000 0.967 497 D CA 1.025 54.791 54.000 -0.389 0.000 0.840 497 D CB -0.243 40.362 40.800 -0.325 0.000 0.972 497 D HN 0.335 nan 8.370 nan 0.000 0.482 498 A N 0.415 123.041 122.820 -0.324 0.000 2.084 498 A HA -0.045 4.275 4.320 0.000 0.000 0.221 498 A C 0.876 178.407 177.584 -0.089 0.000 1.161 498 A CA 1.732 53.646 52.037 -0.205 0.000 0.653 498 A CB -0.016 18.932 19.000 -0.086 0.000 0.802 498 A HN 0.440 nan 8.150 nan 0.000 0.457 499 D N -1.340 119.016 120.400 -0.073 0.000 2.943 499 D HA 0.355 4.995 4.640 0.000 0.000 0.347 499 D C 0.231 176.649 176.300 0.197 0.000 1.305 499 D CA -0.494 53.573 54.000 0.112 0.000 0.870 499 D CB -0.138 40.711 40.800 0.081 0.000 1.081 499 D HN 0.206 nan 8.370 nan 0.000 0.492 500 F N 1.997 122.008 119.950 0.102 0.000 2.240 500 F HA -0.299 4.228 4.527 -0.000 0.000 0.288 500 F C 0.117 175.960 175.800 0.071 0.000 1.153 500 F CA 1.834 59.884 58.000 0.084 0.000 1.327 500 F CB -2.131 36.914 39.000 0.075 0.000 0.898 500 F HN 0.267 nan 8.300 nan 0.000 0.540 501 P HA 0.027 nan 4.420 nan 0.000 0.257 501 P C -0.704 176.544 177.300 -0.086 0.000 1.241 501 P CA 0.779 63.904 63.100 0.042 0.000 0.816 501 P CB -0.077 31.586 31.700 -0.063 0.000 1.150 502 H N 1.776 120.899 119.070 0.088 0.000 2.705 502 H HA 0.359 4.915 4.556 0.000 0.000 0.291 502 H C -2.185 173.167 175.328 0.040 0.000 1.085 502 H CA -1.864 54.219 56.048 0.058 0.000 1.357 502 H CB -0.322 29.474 29.762 0.058 0.000 1.419 502 H HN 0.087 nan 8.280 nan 0.000 0.462 503 P HA -0.005 nan 4.420 nan 0.000 0.269 503 P C -0.334 177.007 177.300 0.068 0.000 1.209 503 P CA -0.167 62.973 63.100 0.066 0.000 0.776 503 P CB 0.770 32.498 31.700 0.047 0.000 0.876 504 L N 3.684 124.929 121.223 0.038 0.000 2.325 504 L HA 0.280 4.620 4.340 0.000 0.000 0.284 504 L C 0.914 177.806 176.870 0.036 0.000 1.089 504 L CA -0.242 54.614 54.840 0.028 0.000 0.836 504 L CB -0.076 41.983 42.059 -0.000 0.000 1.184 504 L HN 0.226 nan 8.230 nan 0.000 0.444 505 R N 4.002 124.526 120.500 0.039 0.000 2.429 505 R HA 0.358 4.698 4.340 0.000 0.000 0.302 505 R C -0.865 175.454 176.300 0.031 0.000 1.268 505 R CA -0.621 55.504 56.100 0.041 0.000 1.090 505 R CB 0.065 30.385 30.300 0.033 0.000 1.102 505 R HN 0.346 nan 8.270 nan 0.000 0.522 506 L N 2.790 124.060 121.223 0.079 0.000 2.360 506 L HA 0.373 4.713 4.340 0.000 0.000 0.271 506 L C 1.537 178.452 176.870 0.075 0.000 1.057 506 L CA -0.059 54.835 54.840 0.089 0.000 0.803 506 L CB 1.365 43.541 42.059 0.196 0.000 1.207 506 L HN 0.550 nan 8.230 nan 0.000 0.445 507 R N 2.077 122.418 120.500 -0.265 0.000 2.513 507 R HA 0.396 4.736 4.340 0.000 0.000 0.245 507 R C -0.691 174.806 176.300 -1.338 0.000 0.908 507 R CA -0.200 55.508 56.100 -0.653 0.000 1.023 507 R CB 0.815 30.818 30.300 -0.494 0.000 1.338 507 R HN 0.377 nan 8.270 nan 0.000 0.575 508 L N 1.449 122.160 121.223 -0.854 0.000 2.526 508 L HA 0.577 4.917 4.340 0.000 0.000 0.263 508 L C -2.091 174.727 176.870 -0.085 0.000 0.943 508 L CA -0.647 53.842 54.840 -0.586 0.000 0.859 508 L CB 2.299 44.171 42.059 -0.311 0.000 1.313 508 L HN 0.265 nan 8.230 nan 0.000 0.406 509 M N 3.136 122.842 119.600 0.175 0.000 2.572 509 M HA 0.817 5.297 4.480 0.000 0.000 0.299 509 M C -0.739 175.644 176.300 0.138 0.000 1.205 509 M CA -0.286 55.136 55.300 0.203 0.000 0.876 509 M CB 2.564 35.341 32.600 0.294 0.000 1.728 509 M HN 0.855 nan 8.290 nan 0.000 0.458 510 G N 1.526 110.380 108.800 0.091 0.000 2.673 510 G HA2 0.655 4.615 3.960 0.000 0.000 0.292 510 G HA3 0.655 4.615 3.960 0.000 0.000 0.292 510 G C -2.315 172.623 174.900 0.062 0.000 1.450 510 G CA -0.552 44.592 45.100 0.073 0.000 0.837 510 G HN 0.679 nan 8.290 nan 0.000 0.505 511 V N 0.134 120.085 119.914 0.060 0.000 2.760 511 V HA 0.787 4.907 4.120 0.000 0.000 0.309 511 V C -0.201 175.924 176.094 0.052 0.000 1.077 511 V CA -0.956 61.380 62.300 0.059 0.000 0.910 511 V CB 2.000 33.870 31.823 0.078 0.000 1.008 511 V HN 0.982 nan 8.190 nan 0.000 0.424 512 R N 3.283 123.809 120.500 0.044 0.000 2.686 512 R HA 0.779 5.119 4.340 0.000 0.000 0.283 512 R C -1.801 174.523 176.300 0.041 0.000 0.978 512 R CA -0.636 55.488 56.100 0.040 0.000 0.897 512 R CB 2.336 32.647 30.300 0.018 0.000 1.192 512 R HN 0.856 nan 8.270 nan 0.000 0.457 513 I N 3.040 123.651 120.570 0.068 0.000 2.474 513 I HA 0.553 4.723 4.170 0.000 0.000 0.294 513 I C -1.037 175.080 176.117 -0.001 0.000 1.005 513 I CA -0.175 61.176 61.300 0.084 0.000 1.113 513 I CB 1.836 39.940 38.000 0.173 0.000 1.289 513 I HN 0.954 nan 8.210 nan 0.000 0.436 514 S N 2.858 118.456 115.700 -0.169 0.000 2.819 514 S HA 0.606 5.076 4.470 0.000 0.000 0.299 514 S C -0.376 173.882 174.600 -0.570 0.000 1.192 514 S CA -0.489 57.355 58.200 -0.593 0.000 0.847 514 S CB 1.350 64.331 63.200 -0.365 0.000 1.224 514 S HN 0.863 nan 8.310 nan 0.000 0.537 515 S N 0.052 115.378 115.700 -0.622 0.000 3.734 515 S HA -0.091 4.379 4.470 0.000 0.000 0.531 515 S C -0.680 173.831 174.600 -0.147 0.000 0.757 515 S CA 0.193 58.215 58.200 -0.298 0.000 1.388 515 S CB -2.097 61.024 63.200 -0.130 0.000 0.878 515 S HN 0.559 nan 8.310 nan 0.000 0.735 516 F N 1.268 121.218 119.950 0.001 0.000 2.432 516 F HA 0.597 5.124 4.527 0.000 0.000 0.329 516 F C -0.642 175.158 175.800 0.001 0.000 1.076 516 F CA -2.309 55.692 58.000 0.002 0.000 1.018 516 F CB 0.440 39.441 39.000 0.002 0.000 1.201 516 F HN 0.170 nan 8.300 nan 0.000 0.489 517 P HA 0.000 nan 4.420 nan 0.000 0.216 517 P CA 0.000 63.164 63.100 0.107 0.000 0.800 517 P CB 0.000 31.744 31.700 0.074 0.000 0.726