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 2waq_1_C DATA FIRST_RESID 11 DATA SEQUENCE SYLEEKVKQA SNILPQKIVE DLKNLISNKE VLVTRDEIDK IFDLAIKEYS DATA SEQUENCE EGLIAPGEAI GIVAAQSVGE PGTQXXXXXX XXXXXXXXXX XLGLPRLIEI DATA SEQUENCE VDAKKVPSTP MMTIYLTDEY KHDKEKALEV ARKLEYTKIE NVVSSTSIDI DATA SEQUENCE ASMSIILQLD NEMLKDKGVT VDDVKKAINR LKLGEFVIDE SEGTTLNISF DATA SEQUENCE ANIDSIAALF KLRDKILNTK IKGIKGIKRA IVQKKGDEYI ILTDGSNLSG DATA SEQUENCE VLSVKGVDIA KVETNNIREI EEVFGIEAAR EIIIREISKV LAEQGLDVDM DATA SEQUENCE RHILLVADVM TRTGVVRQIG RHGVTGEKNS VLARAAFEVT VKHLLDAAAR DATA SEQUENCE GDVEEFKGVV ENIIIGHPIK LGTGMVELTM RPIL 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.613 174.600 0.022 0.000 1.055 11 S CA 0.000 58.152 58.200 -0.080 0.000 1.107 11 S CB 0.000 63.145 63.200 -0.091 0.000 0.593 12 Y N 1.274 121.568 120.300 -0.010 0.000 2.683 12 Y HA -0.324 4.226 4.550 0.000 0.000 0.485 12 Y C 1.003 176.896 175.900 -0.012 0.000 1.013 12 Y CA 1.879 59.974 58.100 -0.009 0.000 3.129 12 Y CB -1.191 37.266 38.460 -0.007 0.000 0.959 12 Y HN 0.438 nan 8.280 nan 0.000 0.580 13 L N 0.859 122.181 121.223 0.165 0.000 3.034 13 L HA 0.215 4.555 4.340 0.000 0.000 0.245 13 L C 1.312 178.191 176.870 0.016 0.000 1.295 13 L CA 0.478 55.358 54.840 0.067 0.000 1.068 13 L CB 0.427 42.510 42.059 0.040 0.000 1.426 13 L HN 0.235 nan 8.230 nan 0.000 0.531 14 E N 0.668 120.877 120.200 0.014 0.000 2.077 14 E HA -0.257 4.093 4.350 0.000 0.000 0.193 14 E C 1.980 178.569 176.600 -0.019 0.000 0.989 14 E CA 1.546 57.940 56.400 -0.011 0.000 0.800 14 E CB 0.173 29.862 29.700 -0.017 0.000 0.746 14 E HN 0.544 nan 8.360 nan 0.000 0.452 15 E N 0.598 120.792 120.200 -0.010 0.000 2.049 15 E HA -0.316 4.034 4.350 0.000 0.000 0.198 15 E C 2.041 178.626 176.600 -0.026 0.000 1.007 15 E CA 1.544 57.938 56.400 -0.010 0.000 0.809 15 E CB -0.148 29.556 29.700 0.006 0.000 0.749 15 E HN 0.168 nan 8.360 nan 0.000 0.450 16 K N 0.181 120.558 120.400 -0.039 0.000 2.097 16 K HA -0.077 4.243 4.320 0.000 0.000 0.205 16 K C 2.156 178.657 176.600 -0.165 0.000 1.050 16 K CA 0.940 57.171 56.287 -0.092 0.000 0.938 16 K CB -0.010 32.427 32.500 -0.104 0.000 0.718 16 K HN 0.101 nan 8.250 nan 0.000 0.442 17 V N 1.408 121.243 119.914 -0.131 0.000 2.548 17 V HA -0.185 3.936 4.120 0.000 0.000 0.249 17 V C 1.661 177.697 176.094 -0.096 0.000 1.055 17 V CA 1.685 63.903 62.300 -0.137 0.000 1.065 17 V CB -0.163 31.603 31.823 -0.094 0.000 0.681 17 V HN 0.300 nan 8.190 nan 0.000 0.462 18 K N -0.855 119.507 120.400 -0.064 0.000 2.167 18 K HA -0.132 4.189 4.320 0.000 0.000 0.203 18 K C 2.173 178.750 176.600 -0.037 0.000 1.052 18 K CA 1.239 57.501 56.287 -0.042 0.000 0.956 18 K CB -0.068 32.416 32.500 -0.027 0.000 0.735 18 K HN 0.480 nan 8.250 nan 0.000 0.451 19 Q N 0.311 120.084 119.800 -0.044 0.000 2.083 19 Q HA -0.062 4.278 4.340 0.000 0.000 0.198 19 Q C 2.010 177.996 176.000 -0.023 0.000 0.969 19 Q CA 1.373 57.163 55.803 -0.022 0.000 0.838 19 Q CB 0.032 28.765 28.738 -0.008 0.000 0.900 19 Q HN 0.334 nan 8.270 nan 0.000 0.436 20 A N 0.224 122.987 122.820 -0.095 0.000 1.929 20 A HA -0.114 4.206 4.320 0.000 0.000 0.216 20 A C 2.018 179.577 177.584 -0.041 0.000 1.176 20 A CA 1.438 53.413 52.037 -0.102 0.000 0.628 20 A CB -0.478 18.299 19.000 -0.373 0.000 0.816 20 A HN 0.452 nan 8.150 nan 0.000 0.444 21 S N -0.588 115.080 115.700 -0.054 0.000 2.660 21 S HA -0.010 4.460 4.470 0.000 0.000 0.223 21 S C 1.148 175.744 174.600 -0.007 0.000 0.963 21 S CA 0.936 59.120 58.200 -0.026 0.000 0.932 21 S CB -0.361 62.819 63.200 -0.033 0.000 0.775 21 S HN 0.499 nan 8.310 nan 0.000 0.531 22 N N 0.784 119.484 118.700 -0.000 0.000 2.294 22 N HA 0.251 4.991 4.740 0.000 0.000 0.186 22 N C 1.130 176.653 175.510 0.022 0.000 1.107 22 N CA 0.148 53.204 53.050 0.009 0.000 0.884 22 N CB 0.004 38.496 38.487 0.008 0.000 1.030 22 N HN 0.321 nan 8.380 nan 0.000 0.482 23 I N 0.496 121.087 120.570 0.035 0.000 2.617 23 I HA -0.051 4.119 4.170 0.000 0.000 0.256 23 I C 1.910 178.056 176.117 0.048 0.000 1.167 23 I CA 0.460 61.791 61.300 0.052 0.000 1.469 23 I CB -0.813 37.241 38.000 0.090 0.000 1.098 23 I HN 0.152 nan 8.210 nan 0.000 0.436 24 L N 1.808 123.056 121.223 0.041 0.000 2.012 24 L HA -0.117 4.223 4.340 0.000 0.000 0.210 24 L C -0.523 176.364 176.870 0.028 0.000 1.073 24 L CA 1.802 56.664 54.840 0.037 0.000 0.748 24 L CB -1.529 40.547 42.059 0.028 0.000 0.891 24 L HN 0.165 nan 8.230 nan 0.000 0.431 25 P HA -0.084 nan 4.420 nan 0.000 0.263 25 P C 0.573 177.883 177.300 0.016 0.000 1.386 25 P CA 0.769 63.878 63.100 0.015 0.000 0.797 25 P CB 0.139 31.846 31.700 0.011 0.000 1.381 26 Q N 0.111 119.924 119.800 0.022 0.000 2.200 26 Q HA 0.049 4.389 4.340 0.000 0.000 0.197 26 Q C 0.695 176.706 176.000 0.018 0.000 0.953 26 Q CA 0.718 56.533 55.803 0.020 0.000 0.851 26 Q CB 0.091 28.845 28.738 0.026 0.000 0.938 26 Q HN 0.147 nan 8.270 nan 0.000 0.488 27 K N 2.230 122.644 120.400 0.023 0.000 2.502 27 K HA 0.207 4.527 4.320 0.000 0.000 0.244 27 K C -0.311 176.299 176.600 0.016 0.000 1.249 27 K CA -0.007 56.291 56.287 0.019 0.000 1.193 27 K CB -0.709 31.807 32.500 0.026 0.000 1.674 27 K HN 0.259 nan 8.250 nan 0.000 0.302 28 I N 0.931 121.508 120.570 0.011 0.000 2.906 28 I HA -0.204 3.966 4.170 0.000 0.000 0.302 28 I C 1.489 177.611 176.117 0.008 0.000 1.220 28 I CA 0.188 61.494 61.300 0.009 0.000 1.441 28 I CB 0.020 38.023 38.000 0.006 0.000 1.336 28 I HN 0.145 nan 8.210 nan 0.000 0.565 29 V N 0.123 120.042 119.914 0.009 0.000 3.408 29 V HA 0.256 4.377 4.120 0.000 0.000 0.263 29 V C 0.735 176.831 176.094 0.004 0.000 1.503 29 V CA 0.057 62.361 62.300 0.008 0.000 1.046 29 V CB 0.049 31.880 31.823 0.013 0.000 0.851 29 V HN 0.864 nan 8.190 nan 0.000 0.435 30 E N 1.215 121.418 120.200 0.004 0.000 3.092 30 E HA -0.378 3.972 4.350 0.000 0.000 0.398 30 E C 1.054 177.655 176.600 0.001 0.000 1.486 30 E CA 2.099 58.500 56.400 0.002 0.000 1.183 30 E CB -1.770 27.930 29.700 0.000 0.000 1.571 30 E HN 0.597 nan 8.360 nan 0.000 0.502 31 D N -0.043 120.358 120.400 0.000 0.000 2.264 31 D HA -0.010 4.630 4.640 0.000 0.000 0.208 31 D C 1.966 178.266 176.300 0.000 0.000 0.966 31 D CA 1.421 55.421 54.000 -0.001 0.000 0.864 31 D CB -0.083 40.717 40.800 -0.002 0.000 0.933 31 D HN 0.322 nan 8.370 nan 0.000 0.499 32 L N 0.463 121.687 121.223 0.002 0.000 2.046 32 L HA -0.159 4.181 4.340 0.000 0.000 0.208 32 L C 2.505 179.377 176.870 0.002 0.000 1.077 32 L CA 1.441 56.283 54.840 0.003 0.000 0.747 32 L CB -0.840 41.223 42.059 0.006 0.000 0.896 32 L HN 0.128 nan 8.230 nan 0.000 0.432 33 K N 0.705 121.106 120.400 0.003 0.000 2.152 33 K HA -0.206 4.115 4.320 0.000 0.000 0.206 33 K C 1.540 178.138 176.600 -0.005 0.000 1.048 33 K CA 2.110 58.396 56.287 -0.000 0.000 0.933 33 K CB -0.587 31.913 32.500 0.001 0.000 0.721 33 K HN 0.365 nan 8.250 nan 0.000 0.447 34 N N 1.149 119.846 118.700 -0.004 0.000 2.058 34 N HA -0.084 4.656 4.740 0.000 0.000 0.191 34 N C 1.848 177.355 175.510 -0.006 0.000 1.037 34 N CA 1.517 54.564 53.050 -0.005 0.000 0.848 34 N CB -0.212 38.273 38.487 -0.004 0.000 1.021 34 N HN 0.050 nan 8.380 nan 0.000 0.422 35 L N 0.572 121.792 121.223 -0.004 0.000 2.093 35 L HA -0.073 4.267 4.340 0.000 0.000 0.208 35 L C 2.030 178.898 176.870 -0.004 0.000 1.085 35 L CA 0.827 55.665 54.840 -0.003 0.000 0.755 35 L CB -0.358 41.700 42.059 -0.001 0.000 0.904 35 L HN 0.233 nan 8.230 nan 0.000 0.435 36 I N -1.087 119.481 120.570 -0.004 0.000 2.315 36 I HA -0.294 3.877 4.170 0.000 0.000 0.248 36 I C 2.813 178.923 176.117 -0.013 0.000 1.117 36 I CA 1.212 62.508 61.300 -0.006 0.000 1.404 36 I CB -0.247 37.751 38.000 -0.004 0.000 1.071 36 I HN 0.200 nan 8.210 nan 0.000 0.419 37 S N 1.047 116.738 115.700 -0.015 0.000 2.368 37 S HA -0.178 4.292 4.470 0.000 0.000 0.225 37 S C 1.847 176.438 174.600 -0.016 0.000 1.030 37 S CA 1.737 59.925 58.200 -0.020 0.000 0.999 37 S CB -0.250 62.938 63.200 -0.019 0.000 0.844 37 S HN 0.413 nan 8.310 nan 0.000 0.459 38 N N 1.123 119.816 118.700 -0.011 0.000 2.216 38 N HA 0.018 4.758 4.740 0.000 0.000 0.183 38 N C 1.575 177.080 175.510 -0.007 0.000 1.017 38 N CA 0.994 54.039 53.050 -0.009 0.000 0.861 38 N CB -0.301 38.182 38.487 -0.006 0.000 0.986 38 N HN 0.450 nan 8.380 nan 0.000 0.428 39 K N 0.609 121.005 120.400 -0.007 0.000 2.366 39 K HA 0.031 4.351 4.320 0.000 0.000 0.198 39 K C 1.527 178.124 176.600 -0.006 0.000 1.044 39 K CA 0.612 56.897 56.287 -0.005 0.000 0.973 39 K CB 0.244 32.742 32.500 -0.003 0.000 0.767 39 K HN 0.291 nan 8.250 nan 0.000 0.475 40 E N -0.437 119.757 120.200 -0.010 0.000 2.079 40 E HA -0.062 4.288 4.350 0.000 0.000 0.191 40 E C 1.836 178.430 176.600 -0.009 0.000 0.961 40 E CA 0.631 57.025 56.400 -0.011 0.000 0.823 40 E CB 0.280 29.967 29.700 -0.020 0.000 0.789 40 E HN -0.053 nan 8.360 nan 0.000 0.459 41 V N 1.314 121.222 119.914 -0.011 0.000 2.239 41 V HA -0.188 3.932 4.120 0.000 0.000 0.242 41 V C 2.151 178.242 176.094 -0.006 0.000 1.038 41 V CA 1.467 63.761 62.300 -0.009 0.000 1.002 41 V CB -0.349 31.466 31.823 -0.013 0.000 0.641 41 V HN 0.217 nan 8.190 nan 0.000 0.449 42 L N -0.090 121.129 121.223 -0.006 0.000 2.552 42 L HA 0.070 4.410 4.340 0.000 0.000 0.227 42 L C 0.303 177.172 176.870 -0.003 0.000 1.146 42 L CA 0.342 55.179 54.840 -0.005 0.000 0.858 42 L CB 0.021 42.077 42.059 -0.006 0.000 0.969 42 L HN 0.169 nan 8.230 nan 0.000 0.451 43 V N -0.217 119.695 119.914 -0.002 0.000 2.266 43 V HA 0.187 4.307 4.120 0.000 0.000 0.266 43 V C -0.161 175.933 176.094 0.001 0.000 1.036 43 V CA -0.676 61.624 62.300 -0.001 0.000 0.828 43 V CB 0.291 32.113 31.823 -0.001 0.000 1.081 43 V HN 0.353 nan 8.190 nan 0.000 0.449 44 T N 2.470 117.026 114.554 0.002 0.000 2.481 44 T HA -0.200 4.150 4.350 0.000 0.000 0.509 44 T C 0.335 175.039 174.700 0.007 0.000 0.816 44 T CA 0.337 62.440 62.100 0.005 0.000 2.695 44 T CB -0.769 68.102 68.868 0.005 0.000 1.693 44 T HN 0.635 nan 8.240 nan 0.000 0.491 45 R N 2.699 123.205 120.500 0.010 0.000 2.345 45 R HA 0.202 4.542 4.340 0.000 0.000 0.331 45 R C -0.609 175.704 176.300 0.022 0.000 1.067 45 R CA 0.239 56.348 56.100 0.014 0.000 0.962 45 R CB 0.150 30.460 30.300 0.017 0.000 0.987 45 R HN 0.611 nan 8.270 nan 0.000 0.451 46 D N 4.055 124.463 120.400 0.014 0.000 2.318 46 D HA 0.105 4.745 4.640 0.000 0.000 0.233 46 D C 0.055 176.358 176.300 0.004 0.000 1.348 46 D CA -0.070 53.938 54.000 0.012 0.000 0.983 46 D CB 1.033 41.839 40.800 0.010 0.000 1.416 46 D HN 0.652 nan 8.370 nan 0.000 0.558 47 E N 1.802 122.003 120.200 0.001 0.000 3.407 47 E HA 0.104 4.454 4.350 0.000 0.000 0.276 47 E C 1.563 178.160 176.600 -0.005 0.000 1.206 47 E CA -0.193 56.205 56.400 -0.003 0.000 1.953 47 E CB 0.979 30.676 29.700 -0.005 0.000 2.046 47 E HN 0.320 nan 8.360 nan 0.000 0.950 48 I N 1.145 121.712 120.570 -0.006 0.000 4.701 48 I HA -0.472 3.698 4.170 0.000 0.000 0.046 48 I C 1.251 177.379 176.117 0.019 0.000 0.626 48 I CA 2.521 63.819 61.300 -0.003 0.000 0.723 48 I CB -1.177 36.812 38.000 -0.018 0.000 0.675 48 I HN 0.119 nan 8.210 nan 0.000 0.157 49 D N 0.802 121.219 120.400 0.030 0.000 2.213 49 D HA -0.030 4.610 4.640 0.000 0.000 0.205 49 D C 1.757 178.099 176.300 0.071 0.000 0.961 49 D CA 1.149 55.188 54.000 0.066 0.000 0.853 49 D CB 0.016 40.842 40.800 0.043 0.000 0.967 49 D HN 0.470 nan 8.370 nan 0.000 0.496 50 K N 0.477 120.897 120.400 0.034 0.000 2.365 50 K HA 0.009 4.330 4.320 0.000 0.000 0.199 50 K C 1.594 178.207 176.600 0.021 0.000 1.045 50 K CA 0.338 56.641 56.287 0.028 0.000 0.962 50 K CB 0.304 32.811 32.500 0.011 0.000 0.759 50 K HN 0.157 nan 8.250 nan 0.000 0.469 51 I N 0.796 121.364 120.570 -0.003 0.000 2.099 51 I HA -0.252 3.918 4.170 0.000 0.000 0.239 51 I C 1.720 177.806 176.117 -0.052 0.000 1.066 51 I CA 1.680 62.938 61.300 -0.069 0.000 1.324 51 I CB -0.727 37.177 38.000 -0.161 0.000 1.037 51 I HN 0.117 nan 8.210 nan 0.000 0.401 52 F N 0.780 120.727 119.950 -0.004 0.000 2.707 52 F HA -0.114 4.413 4.527 0.000 0.000 0.299 52 F C 1.644 177.435 175.800 -0.015 0.000 1.259 52 F CA 0.061 58.057 58.000 -0.007 0.000 1.437 52 F CB -0.046 38.950 39.000 -0.007 0.000 1.071 52 F HN 0.166 nan 8.300 nan 0.000 0.518 53 D N -1.082 119.406 120.400 0.146 0.000 2.409 53 D HA 0.067 4.707 4.640 0.000 0.000 0.301 53 D C 2.058 178.385 176.300 0.045 0.000 1.095 53 D CA 0.408 54.453 54.000 0.074 0.000 0.929 53 D CB 0.016 40.843 40.800 0.045 0.000 1.623 53 D HN 0.163 nan 8.370 nan 0.000 0.506 54 L N 0.770 122.014 121.223 0.036 0.000 2.044 54 L HA 0.098 4.438 4.340 0.000 0.000 0.205 54 L C 2.628 179.518 176.870 0.033 0.000 1.075 54 L CA 1.327 56.180 54.840 0.023 0.000 0.747 54 L CB -0.531 41.533 42.059 0.008 0.000 0.903 54 L HN -0.033 nan 8.230 nan 0.000 0.435 55 A N 1.081 123.922 122.820 0.035 0.000 1.969 55 A HA -0.142 4.178 4.320 0.000 0.000 0.218 55 A C 2.093 179.729 177.584 0.087 0.000 1.169 55 A CA 1.512 53.576 52.037 0.044 0.000 0.635 55 A CB -0.773 18.233 19.000 0.010 0.000 0.810 55 A HN 0.591 nan 8.150 nan 0.000 0.445 56 I N -3.656 116.982 120.570 0.114 0.000 3.646 56 I HA 0.214 4.384 4.170 0.000 0.000 0.301 56 I C 0.573 176.736 176.117 0.077 0.000 1.276 56 I CA 0.444 61.810 61.300 0.109 0.000 1.254 56 I CB -0.086 37.978 38.000 0.107 0.000 1.020 56 I HN -0.128 nan 8.210 nan 0.000 0.473 57 K N 1.710 122.152 120.400 0.071 0.000 3.192 57 K HA 0.126 4.446 4.320 0.000 0.000 0.269 57 K C 0.686 177.361 176.600 0.125 0.000 1.270 57 K CA 0.061 56.400 56.287 0.086 0.000 1.249 57 K CB -0.136 32.397 32.500 0.055 0.000 1.528 57 K HN 0.304 nan 8.250 nan 0.000 0.360 58 E N -0.776 119.517 120.200 0.155 0.000 2.516 58 E HA -0.127 4.223 4.350 0.000 0.000 0.199 58 E C 0.469 177.164 176.600 0.158 0.000 1.069 58 E CA 0.468 56.947 56.400 0.131 0.000 0.876 58 E CB -0.039 29.727 29.700 0.110 0.000 0.843 58 E HN 0.394 nan 8.360 nan 0.000 0.530 59 Y N 0.469 120.777 120.300 0.013 0.000 2.333 59 Y HA -0.233 4.317 4.550 0.000 0.000 0.290 59 Y C 2.488 178.392 175.900 0.007 0.000 1.144 59 Y CA 1.389 59.494 58.100 0.009 0.000 1.228 59 Y CB -0.248 38.218 38.460 0.010 0.000 0.985 59 Y HN 0.136 nan 8.280 nan 0.000 0.542 60 S N -1.234 114.547 115.700 0.136 0.000 2.395 60 S HA -0.117 4.353 4.470 0.000 0.000 0.225 60 S C 1.930 176.547 174.600 0.028 0.000 1.027 60 S CA 0.884 59.126 58.200 0.069 0.000 0.965 60 S CB -0.253 62.985 63.200 0.062 0.000 0.812 60 S HN 0.369 nan 8.310 nan 0.000 0.482 61 E N 2.309 122.525 120.200 0.027 0.000 2.150 61 E HA -0.003 4.347 4.350 0.000 0.000 0.193 61 E C 1.295 177.884 176.600 -0.018 0.000 0.985 61 E CA 0.671 57.075 56.400 0.006 0.000 0.814 61 E CB -0.682 29.026 29.700 0.013 0.000 0.752 61 E HN 0.608 nan 8.360 nan 0.000 0.466 62 G N 1.543 110.319 108.800 -0.041 0.000 3.090 62 G HA2 0.276 4.237 3.960 0.000 0.000 0.259 62 G HA3 0.276 4.237 3.960 0.000 0.000 0.259 62 G C -0.170 174.678 174.900 -0.086 0.000 0.797 62 G CA -0.117 44.931 45.100 -0.087 0.000 2.032 62 G HN 0.064 nan 8.290 nan 0.000 0.614 63 L N 1.621 122.814 121.223 -0.050 0.000 2.563 63 L HA 0.451 4.791 4.340 0.000 0.000 0.259 63 L C -0.791 176.062 176.870 -0.029 0.000 1.034 63 L CA -0.443 54.373 54.840 -0.039 0.000 0.899 63 L CB 0.982 43.027 42.059 -0.023 0.000 1.159 63 L HN 0.189 nan 8.230 nan 0.000 0.456 64 I N 1.030 121.581 120.570 -0.031 0.000 3.673 64 I HA 0.945 5.115 4.170 0.000 0.000 0.294 64 I C -0.483 175.622 176.117 -0.020 0.000 1.163 64 I CA -0.868 60.418 61.300 -0.023 0.000 1.138 64 I CB 1.750 39.735 38.000 -0.024 0.000 1.348 64 I HN 0.315 nan 8.210 nan 0.000 0.455 65 A N 1.113 123.923 122.820 -0.016 0.000 2.547 65 A HA 0.738 5.058 4.320 0.000 0.000 0.300 65 A C -3.017 174.561 177.584 -0.010 0.000 1.061 65 A CA -0.827 51.202 52.037 -0.013 0.000 0.808 65 A CB 0.482 19.476 19.000 -0.009 0.000 1.304 65 A HN 0.407 nan 8.150 nan 0.000 0.393 66 P HA 0.646 nan 4.420 nan 0.000 0.292 66 P C 0.782 178.078 177.300 -0.008 0.000 1.283 66 P CA 0.851 63.945 63.100 -0.009 0.000 0.835 66 P CB 1.553 33.246 31.700 -0.010 0.000 1.017 67 G N 0.752 109.548 108.800 -0.006 0.000 2.195 67 G HA2 -0.171 3.789 3.960 0.000 0.000 0.224 67 G HA3 -0.171 3.789 3.960 0.000 0.000 0.224 67 G C 0.159 175.056 174.900 -0.004 0.000 0.990 67 G CA -0.430 44.667 45.100 -0.006 0.000 0.639 67 G HN 0.580 nan 8.290 nan 0.000 0.514 68 E N 0.376 120.575 120.200 -0.001 0.000 2.436 68 E HA 0.407 4.758 4.350 0.000 0.000 0.262 68 E C 0.713 177.316 176.600 0.005 0.000 1.063 68 E CA 0.645 57.047 56.400 0.003 0.000 0.944 68 E CB 1.005 30.710 29.700 0.009 0.000 0.950 68 E HN 0.772 nan 8.360 nan 0.000 0.444 69 A N 4.219 127.042 122.820 0.006 0.000 3.245 69 A HA 0.072 4.393 4.320 0.000 0.000 0.282 69 A C 1.307 178.899 177.584 0.014 0.000 1.417 69 A CA -0.426 51.614 52.037 0.005 0.000 1.149 69 A CB -0.677 18.323 19.000 -0.001 0.000 1.155 69 A HN 0.511 nan 8.150 nan 0.000 0.602 70 I N -1.544 119.040 120.570 0.024 0.000 2.567 70 I HA -0.076 4.094 4.170 0.000 0.000 0.257 70 I C 1.535 177.681 176.117 0.048 0.000 1.184 70 I CA 1.844 63.174 61.300 0.049 0.000 1.451 70 I CB -1.807 36.225 38.000 0.054 0.000 1.089 70 I HN 0.278 nan 8.210 nan 0.000 0.441 71 G N 2.305 111.119 108.800 0.022 0.000 2.433 71 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 71 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 71 G C 1.663 176.562 174.900 -0.002 0.000 1.186 71 G CA 0.923 46.029 45.100 0.011 0.000 0.779 71 G HN 0.348 nan 8.290 nan 0.000 0.543 72 I N 1.593 122.159 120.570 -0.007 0.000 2.202 72 I HA -0.124 4.046 4.170 0.000 0.000 0.242 72 I C 3.151 179.248 176.117 -0.035 0.000 1.091 72 I CA 1.414 62.703 61.300 -0.019 0.000 1.368 72 I CB -1.126 36.865 38.000 -0.015 0.000 1.058 72 I HN 0.222 nan 8.210 nan 0.000 0.410 73 V N -0.247 119.650 119.914 -0.029 0.000 2.759 73 V HA -0.033 4.087 4.120 0.000 0.000 0.256 73 V C 2.537 178.527 176.094 -0.175 0.000 1.080 73 V CA 1.382 63.642 62.300 -0.067 0.000 1.101 73 V CB -1.117 30.696 31.823 -0.017 0.000 0.698 73 V HN 0.260 nan 8.190 nan 0.000 0.477 74 A N 0.842 123.613 122.820 -0.081 0.000 1.855 74 A HA 0.245 4.565 4.320 0.000 0.000 0.213 74 A C 2.537 180.054 177.584 -0.112 0.000 1.195 74 A CA 1.936 53.915 52.037 -0.096 0.000 0.610 74 A CB -1.164 17.902 19.000 0.110 0.000 0.837 74 A HN 0.914 nan 8.150 nan 0.000 0.444 75 A N -0.509 122.278 122.820 -0.056 0.000 1.873 75 A HA -0.276 4.044 4.320 0.000 0.000 0.218 75 A C 2.154 179.700 177.584 -0.063 0.000 1.193 75 A CA 1.962 53.971 52.037 -0.045 0.000 0.629 75 A CB -0.775 18.206 19.000 -0.032 0.000 0.826 75 A HN 0.648 nan 8.150 nan 0.000 0.447 76 Q N -0.117 119.637 119.800 -0.077 0.000 2.002 76 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 76 Q C 2.531 178.467 176.000 -0.106 0.000 0.988 76 Q CA 2.416 58.173 55.803 -0.077 0.000 0.843 76 Q CB -0.341 28.352 28.738 -0.074 0.000 0.908 76 Q HN 0.865 nan 8.270 nan 0.000 0.420 77 S N -0.297 115.286 115.700 -0.195 0.000 2.442 77 S HA -0.102 4.368 4.470 0.000 0.000 0.236 77 S C 1.878 176.389 174.600 -0.148 0.000 1.007 77 S CA 1.152 59.210 58.200 -0.237 0.000 0.965 77 S CB -0.144 62.736 63.200 -0.535 0.000 0.773 77 S HN 0.224 nan 8.310 nan 0.000 0.504 78 V N 1.215 121.062 119.914 -0.112 0.000 3.125 78 V HA 0.331 4.451 4.120 0.000 0.000 0.249 78 V C 2.171 178.252 176.094 -0.023 0.000 1.113 78 V CA 1.268 63.545 62.300 -0.038 0.000 1.106 78 V CB -0.192 31.629 31.823 -0.004 0.000 0.768 78 V HN 0.593 nan 8.190 nan 0.000 0.468 79 G N -0.948 107.835 108.800 -0.029 0.000 2.683 79 G HA2 -0.121 3.839 3.960 0.000 0.000 0.213 79 G HA3 -0.121 3.839 3.960 0.000 0.000 0.213 79 G C 1.336 176.227 174.900 -0.015 0.000 1.142 79 G CA 0.669 45.761 45.100 -0.015 0.000 0.793 79 G HN 0.570 nan 8.290 nan 0.000 0.534 80 E N 1.340 121.525 120.200 -0.026 0.000 2.031 80 E HA -0.101 4.249 4.350 0.000 0.000 0.193 80 E C -0.225 176.367 176.600 -0.013 0.000 0.994 80 E CA 1.061 57.447 56.400 -0.022 0.000 0.800 80 E CB -0.468 29.212 29.700 -0.033 0.000 0.752 80 E HN 0.290 nan 8.360 nan 0.000 0.447 81 P HA -0.092 nan 4.420 nan 0.000 0.215 81 P C 1.399 178.699 177.300 -0.001 0.000 1.153 81 P CA 1.951 65.049 63.100 -0.004 0.000 0.853 81 P CB -0.478 31.222 31.700 -0.000 0.000 0.788 82 G N -0.459 108.340 108.800 -0.001 0.000 2.532 82 G HA2 -0.320 3.640 3.960 0.000 0.000 0.222 82 G HA3 -0.320 3.640 3.960 0.000 0.000 0.222 82 G C 1.459 176.361 174.900 0.002 0.000 1.102 82 G CA 1.857 46.958 45.100 0.002 0.000 0.742 82 G HN 0.377 nan 8.290 nan 0.000 0.577 83 T N -1.333 113.221 114.554 0.001 0.000 2.698 83 T HA 0.041 4.391 4.350 0.000 0.000 0.260 83 T C 1.505 176.206 174.700 0.001 0.000 1.044 83 T CA 0.881 62.982 62.100 0.001 0.000 1.149 83 T CB -0.182 68.686 68.868 -0.000 0.000 0.864 83 T HN 0.421 nan 8.240 nan 0.000 0.419 103 G N -0.852 107.950 108.800 0.003 0.000 2.600 103 G HA2 0.072 4.033 3.960 0.000 0.000 0.103 103 G HA3 0.072 4.033 3.960 0.000 0.000 0.103 103 G C -0.310 174.593 174.900 0.004 0.000 1.090 103 G CA 0.033 45.135 45.100 0.004 0.000 1.090 103 G HN -0.010 nan 8.290 nan 0.000 0.500 104 L N 1.824 123.050 121.223 0.005 0.000 2.042 104 L HA 0.046 4.386 4.340 0.000 0.000 0.210 104 L C -0.114 176.760 176.870 0.006 0.000 1.076 104 L CA 3.006 57.849 54.840 0.005 0.000 0.749 104 L CB -1.585 40.477 42.059 0.005 0.000 0.893 104 L HN 0.292 nan 8.230 nan 0.000 0.432 105 P HA -0.136 nan 4.420 nan 0.000 0.218 105 P C 1.466 178.768 177.300 0.004 0.000 1.149 105 P CA 1.064 64.166 63.100 0.004 0.000 0.817 105 P CB -0.107 31.595 31.700 0.003 0.000 0.785 106 R N -0.089 120.413 120.500 0.003 0.000 2.120 106 R HA -0.043 4.297 4.340 0.000 0.000 0.234 106 R C 2.133 178.435 176.300 0.004 0.000 1.123 106 R CA 1.176 57.277 56.100 0.003 0.000 0.975 106 R CB -1.542 28.759 30.300 0.002 0.000 0.866 106 R HN 0.132 nan 8.270 nan 0.000 0.446 107 L N -0.231 120.995 121.223 0.006 0.000 2.093 107 L HA -0.026 4.314 4.340 0.000 0.000 0.208 107 L C 1.918 178.794 176.870 0.010 0.000 1.085 107 L CA 1.151 55.995 54.840 0.008 0.000 0.755 107 L CB -0.099 41.965 42.059 0.009 0.000 0.904 107 L HN 0.240 nan 8.230 nan 0.000 0.435 108 I N -0.772 119.805 120.570 0.011 0.000 2.394 108 I HA -0.259 3.911 4.170 0.000 0.000 0.251 108 I C 2.274 178.398 176.117 0.012 0.000 1.136 108 I CA 1.045 62.353 61.300 0.014 0.000 1.425 108 I CB -0.300 37.708 38.000 0.014 0.000 1.079 108 I HN 0.290 nan 8.210 nan 0.000 0.425 109 E N 0.940 121.144 120.200 0.007 0.000 2.028 109 E HA -0.205 4.146 4.350 0.000 0.000 0.191 109 E C 2.313 178.916 176.600 0.004 0.000 0.988 109 E CA 1.230 57.632 56.400 0.003 0.000 0.799 109 E CB -0.061 29.639 29.700 -0.001 0.000 0.755 109 E HN 0.468 nan 8.360 nan 0.000 0.447 110 I N 0.591 121.164 120.570 0.006 0.000 2.493 110 I HA -0.172 3.998 4.170 0.000 0.000 0.254 110 I C 2.156 178.280 176.117 0.013 0.000 1.160 110 I CA 0.599 61.903 61.300 0.007 0.000 1.445 110 I CB 0.269 38.272 38.000 0.004 0.000 1.086 110 I HN -0.040 nan 8.210 nan 0.000 0.433 111 V N 0.248 120.171 119.914 0.016 0.000 3.306 111 V HA -0.092 4.028 4.120 0.000 0.000 0.264 111 V C 0.104 176.217 176.094 0.030 0.000 1.149 111 V CA 1.381 63.694 62.300 0.021 0.000 1.143 111 V CB -0.475 31.360 31.823 0.021 0.000 0.767 111 V HN 0.352 nan 8.190 nan 0.000 0.476 112 D N -0.360 120.056 120.400 0.027 0.000 3.008 112 D HA 0.634 5.274 4.640 0.000 0.000 0.312 112 D C 0.962 177.272 176.300 0.017 0.000 1.361 112 D CA 0.732 54.752 54.000 0.033 0.000 0.858 112 D CB 0.724 41.540 40.800 0.027 0.000 1.098 112 D HN 0.344 nan 8.370 nan 0.000 0.482 113 A N 0.811 123.648 122.820 0.029 0.000 4.920 113 A HA -0.398 3.922 4.320 0.000 0.000 0.357 113 A C 0.765 178.345 177.584 -0.006 0.000 1.642 113 A CA 1.736 53.785 52.037 0.021 0.000 0.716 113 A CB -1.291 17.731 19.000 0.036 0.000 1.508 113 A HN 0.455 nan 8.150 nan 0.000 0.443 114 K N -1.685 118.694 120.400 -0.036 0.000 7.188 114 K HA -0.136 4.184 4.320 0.000 0.000 0.734 114 K C 0.344 176.929 176.600 -0.025 0.000 2.514 114 K CA 1.503 57.768 56.287 -0.038 0.000 1.818 114 K CB -0.362 32.123 32.500 -0.025 0.000 2.025 114 K HN 0.848 nan 8.250 nan 0.000 0.292 115 K N 2.031 122.414 120.400 -0.029 0.000 2.137 115 K HA 0.033 4.353 4.320 0.000 0.000 0.202 115 K C 0.232 176.822 176.600 -0.016 0.000 1.052 115 K CA 1.091 57.367 56.287 -0.018 0.000 0.961 115 K CB 0.320 32.809 32.500 -0.018 0.000 0.741 115 K HN 0.454 nan 8.250 nan 0.000 0.452 116 V N 2.314 122.216 119.914 -0.020 0.000 2.368 116 V HA 0.376 4.496 4.120 0.000 0.000 0.266 116 V C -2.606 173.480 176.094 -0.015 0.000 1.045 116 V CA -2.097 60.193 62.300 -0.018 0.000 0.899 116 V CB 0.513 32.324 31.823 -0.019 0.000 1.006 116 V HN 0.081 nan 8.190 nan 0.000 0.470 117 P HA 0.439 nan 4.420 nan 0.000 0.296 117 P C -0.345 176.949 177.300 -0.009 0.000 1.301 117 P CA -0.406 62.688 63.100 -0.010 0.000 0.862 117 P CB 1.577 33.272 31.700 -0.009 0.000 1.046 118 S N 1.282 116.978 115.700 -0.006 0.000 2.481 118 S HA 0.246 4.716 4.470 0.000 0.000 0.276 118 S C -0.098 174.500 174.600 -0.004 0.000 1.247 118 S CA 0.171 58.367 58.200 -0.005 0.000 1.053 118 S CB -0.840 62.358 63.200 -0.003 0.000 0.925 118 S HN 0.629 nan 8.310 nan 0.000 0.491 119 T N 3.255 117.807 114.554 -0.004 0.000 3.102 119 T HA -0.085 4.265 4.350 0.000 0.000 0.447 119 T C -2.828 171.870 174.700 -0.003 0.000 0.772 119 T CA -0.479 61.619 62.100 -0.002 0.000 2.328 119 T CB -1.625 67.243 68.868 -0.000 0.000 1.672 119 T HN 0.423 nan 8.240 nan 0.000 0.625 120 P HA 0.495 nan 4.420 nan 0.000 0.280 120 P C 0.017 177.316 177.300 -0.001 0.000 1.386 120 P CA -0.338 62.759 63.100 -0.005 0.000 0.899 120 P CB 0.509 32.204 31.700 -0.009 0.000 1.098 121 M N 3.450 123.050 119.600 0.001 0.000 2.423 121 M HA 0.529 5.009 4.480 0.000 0.000 0.335 121 M C 0.206 176.511 176.300 0.009 0.000 1.177 121 M CA -0.169 55.134 55.300 0.006 0.000 1.038 121 M CB 1.560 34.164 32.600 0.006 0.000 1.641 121 M HN 0.127 nan 8.290 nan 0.000 0.455 122 M N 2.275 121.885 119.600 0.017 0.000 2.124 122 M HA 0.270 4.750 4.480 0.000 0.000 0.280 122 M C -0.653 175.671 176.300 0.040 0.000 0.954 122 M CA -0.676 54.640 55.300 0.027 0.000 0.958 122 M CB 2.106 34.724 32.600 0.030 0.000 1.611 122 M HN 0.702 nan 8.290 nan 0.000 0.449 123 T N 1.960 116.547 114.554 0.056 0.000 2.762 123 T HA 0.531 4.882 4.350 0.000 0.000 0.303 123 T C -0.171 174.611 174.700 0.138 0.000 0.977 123 T CA -0.737 61.408 62.100 0.075 0.000 0.961 123 T CB 0.132 69.050 68.868 0.084 0.000 0.944 123 T HN 0.414 nan 8.240 nan 0.000 0.481 124 I N 3.829 124.459 120.570 0.100 0.000 2.365 124 I HA 0.316 4.486 4.170 0.000 0.000 0.291 124 I C -0.110 176.093 176.117 0.144 0.000 1.004 124 I CA -1.114 60.272 61.300 0.143 0.000 1.311 124 I CB 0.251 38.304 38.000 0.089 0.000 1.401 124 I HN 0.602 nan 8.210 nan 0.000 0.491 125 Y N 5.358 125.679 120.300 0.035 0.000 2.335 125 Y HA 0.391 4.941 4.550 0.000 0.000 0.323 125 Y C 0.346 176.275 175.900 0.048 0.000 1.224 125 Y CA -0.566 57.555 58.100 0.035 0.000 1.241 125 Y CB 1.296 39.774 38.460 0.030 0.000 1.235 125 Y HN 0.338 nan 8.280 nan 0.000 0.492 126 L N 3.863 125.178 121.223 0.152 0.000 2.504 126 L HA 0.236 4.576 4.340 0.000 0.000 0.249 126 L C 0.303 177.267 176.870 0.157 0.000 1.120 126 L CA -0.357 54.562 54.840 0.133 0.000 0.997 126 L CB -0.678 41.440 42.059 0.099 0.000 1.349 126 L HN 1.081 nan 8.230 nan 0.000 0.439 127 T N -1.411 113.242 114.554 0.166 0.000 1.267 127 T HA -0.334 4.016 4.350 0.000 0.000 0.760 127 T C 0.599 175.372 174.700 0.122 0.000 0.998 127 T CA 1.355 63.546 62.100 0.151 0.000 3.981 127 T CB -0.396 68.586 68.868 0.191 0.000 2.261 127 T HN 0.486 nan 8.240 nan 0.000 0.400 128 D N 0.767 121.222 120.400 0.093 0.000 2.455 128 D HA 0.358 4.999 4.640 0.000 0.000 0.228 128 D C 0.917 177.238 176.300 0.035 0.000 1.070 128 D CA 0.382 54.420 54.000 0.064 0.000 0.881 128 D CB 0.300 41.128 40.800 0.046 0.000 1.087 128 D HN 0.649 nan 8.370 nan 0.000 0.498 129 E N -1.116 119.064 120.200 -0.033 0.000 2.259 129 E HA 0.311 4.662 4.350 0.000 0.000 0.257 129 E C -0.419 176.105 176.600 -0.126 0.000 0.998 129 E CA -0.618 55.644 56.400 -0.231 0.000 0.866 129 E CB 0.831 30.155 29.700 -0.628 0.000 1.220 129 E HN 0.026 nan 8.360 nan 0.000 0.415 130 Y N -1.387 118.972 120.300 0.098 0.000 4.899 130 Y HA -0.369 4.181 4.550 0.000 0.000 0.241 130 Y C 1.382 177.335 175.900 0.088 0.000 0.976 130 Y CA 1.133 59.282 58.100 0.082 0.000 1.952 130 Y CB -1.104 37.388 38.460 0.053 0.000 1.496 130 Y HN 0.451 nan 8.280 nan 0.000 0.545 131 K N -0.154 120.345 120.400 0.166 0.000 2.186 131 K HA -0.019 4.301 4.320 0.000 0.000 0.202 131 K C 1.487 178.122 176.600 0.058 0.000 1.052 131 K CA 1.032 57.359 56.287 0.066 0.000 0.965 131 K CB -0.067 32.387 32.500 -0.077 0.000 0.746 131 K HN 0.559 nan 8.250 nan 0.000 0.457 132 H N -0.329 118.835 119.070 0.157 0.000 2.535 132 H HA -0.001 4.555 4.556 0.000 0.000 0.273 132 H C -0.049 175.454 175.328 0.292 0.000 0.983 132 H CA 0.515 56.658 56.048 0.159 0.000 1.238 132 H CB 0.157 29.957 29.762 0.063 0.000 1.412 132 H HN 0.230 nan 8.280 nan 0.000 0.562 133 D N 0.505 121.102 120.400 0.328 0.000 2.302 133 D HA 0.062 4.702 4.640 0.000 0.000 0.248 133 D C 0.948 177.278 176.300 0.050 0.000 1.094 133 D CA -0.227 53.897 54.000 0.207 0.000 0.897 133 D CB 1.452 42.343 40.800 0.152 0.000 1.200 133 D HN -0.019 nan 8.370 nan 0.000 0.429 134 K N 1.563 121.923 120.400 -0.066 0.000 2.044 134 K HA -0.048 4.272 4.320 0.000 0.000 0.204 134 K C 1.558 178.015 176.600 -0.238 0.000 1.049 134 K CA 0.813 56.893 56.287 -0.345 0.000 0.945 134 K CB 0.130 32.517 32.500 -0.189 0.000 0.724 134 K HN 0.481 nan 8.250 nan 0.000 0.440 135 E N 0.935 121.075 120.200 -0.101 0.000 2.150 135 E HA -0.113 4.237 4.350 0.000 0.000 0.193 135 E C 1.793 178.358 176.600 -0.058 0.000 0.985 135 E CA 0.800 57.160 56.400 -0.068 0.000 0.814 135 E CB 0.206 29.890 29.700 -0.027 0.000 0.752 135 E HN 0.142 nan 8.360 nan 0.000 0.466 136 K N 0.351 120.733 120.400 -0.030 0.000 2.148 136 K HA -0.039 4.282 4.320 0.000 0.000 0.204 136 K C 2.080 178.658 176.600 -0.036 0.000 1.050 136 K CA 0.942 57.224 56.287 -0.008 0.000 0.942 136 K CB -0.122 32.430 32.500 0.087 0.000 0.724 136 K HN 0.059 nan 8.250 nan 0.000 0.446 137 A N 1.366 124.140 122.820 -0.077 0.000 1.930 137 A HA -0.055 4.265 4.320 0.000 0.000 0.217 137 A C 2.153 179.689 177.584 -0.081 0.000 1.175 137 A CA 1.011 52.997 52.037 -0.085 0.000 0.627 137 A CB -0.443 18.446 19.000 -0.185 0.000 0.815 137 A HN 0.169 nan 8.150 nan 0.000 0.443 138 L N -1.062 120.101 121.223 -0.100 0.000 2.418 138 L HA 0.005 4.345 4.340 0.000 0.000 0.218 138 L C 2.138 178.977 176.870 -0.051 0.000 1.125 138 L CA 0.564 55.359 54.840 -0.074 0.000 0.835 138 L CB -0.250 41.759 42.059 -0.083 0.000 0.953 138 L HN 0.414 nan 8.230 nan 0.000 0.454 139 E N -0.330 119.840 120.200 -0.051 0.000 2.230 139 E HA -0.093 4.257 4.350 0.000 0.000 0.192 139 E C 2.156 178.733 176.600 -0.039 0.000 0.987 139 E CA 0.581 56.954 56.400 -0.044 0.000 0.841 139 E CB 0.289 29.959 29.700 -0.050 0.000 0.783 139 E HN 0.264 nan 8.360 nan 0.000 0.481 140 V N 1.022 120.914 119.914 -0.036 0.000 2.488 140 V HA -0.132 3.988 4.120 0.000 0.000 0.246 140 V C 2.291 178.379 176.094 -0.011 0.000 1.046 140 V CA 1.556 63.841 62.300 -0.024 0.000 1.053 140 V CB -0.469 31.345 31.823 -0.017 0.000 0.679 140 V HN 0.264 nan 8.190 nan 0.000 0.458 141 A N 1.663 124.475 122.820 -0.012 0.000 1.972 141 A HA -0.233 4.087 4.320 0.000 0.000 0.219 141 A C 2.358 179.942 177.584 0.001 0.000 1.169 141 A CA 1.975 54.010 52.037 -0.003 0.000 0.635 141 A CB -0.500 18.494 19.000 -0.010 0.000 0.810 141 A HN 0.710 nan 8.150 nan 0.000 0.446 142 R N -1.456 119.039 120.500 -0.008 0.000 2.148 142 R HA 0.061 4.401 4.340 0.000 0.000 0.223 142 R C 1.414 177.712 176.300 -0.003 0.000 1.088 142 R CA 1.159 57.254 56.100 -0.007 0.000 0.985 142 R CB -0.167 30.123 30.300 -0.016 0.000 0.880 142 R HN 0.106 nan 8.270 nan 0.000 0.451 143 K N 0.893 121.292 120.400 -0.003 0.000 2.400 143 K HA 0.140 4.460 4.320 0.000 0.000 0.194 143 K C 1.809 178.424 176.600 0.024 0.000 1.033 143 K CA 0.410 56.698 56.287 0.002 0.000 1.021 143 K CB 0.234 32.731 32.500 -0.005 0.000 0.808 143 K HN 0.290 nan 8.250 nan 0.000 0.505 144 L N 0.056 121.298 121.223 0.032 0.000 2.168 144 L HA -0.004 4.336 4.340 0.000 0.000 0.203 144 L C 1.947 178.865 176.870 0.081 0.000 1.078 144 L CA 0.582 55.454 54.840 0.052 0.000 0.780 144 L CB -0.245 41.838 42.059 0.040 0.000 0.939 144 L HN 0.094 nan 8.230 nan 0.000 0.451 145 E N -0.001 120.239 120.200 0.066 0.000 2.208 145 E HA -0.315 4.035 4.350 0.000 0.000 0.202 145 E C -0.259 176.443 176.600 0.170 0.000 1.014 145 E CA 1.297 57.747 56.400 0.084 0.000 0.819 145 E CB -0.139 29.591 29.700 0.049 0.000 0.735 145 E HN 0.341 nan 8.360 nan 0.000 0.469 146 Y N 0.482 120.783 120.300 0.001 0.000 2.861 146 Y HA -0.257 4.293 4.550 0.000 0.000 0.091 146 Y C -1.071 174.831 175.900 0.002 0.000 1.957 146 Y CA 0.446 58.547 58.100 0.002 0.000 1.092 146 Y CB -1.343 37.120 38.460 0.004 0.000 1.742 146 Y HN -0.182 nan 8.280 nan 0.000 0.314 147 T N 6.949 121.404 114.554 -0.165 0.000 2.727 147 T HA 0.333 4.683 4.350 0.000 0.000 0.298 147 T C 0.281 174.860 174.700 -0.201 0.000 0.942 147 T CA -0.713 61.318 62.100 -0.116 0.000 0.997 147 T CB 0.735 69.556 68.868 -0.078 0.000 0.917 147 T HN 0.370 nan 8.240 nan 0.000 0.487 148 K N 2.021 122.362 120.400 -0.098 0.000 2.102 148 K HA 0.334 4.654 4.320 0.000 0.000 0.244 148 K C 0.975 177.550 176.600 -0.043 0.000 1.021 148 K CA -0.799 55.445 56.287 -0.071 0.000 0.913 148 K CB 0.729 33.254 32.500 0.043 0.000 1.062 148 K HN 0.297 nan 8.250 nan 0.000 0.485 149 I N 1.633 122.187 120.570 -0.027 0.000 2.546 149 I HA -0.166 4.004 4.170 0.000 0.000 0.255 149 I C 1.764 177.880 176.117 -0.001 0.000 1.163 149 I CA 1.388 62.679 61.300 -0.014 0.000 1.457 149 I CB -0.213 37.785 38.000 -0.005 0.000 1.092 149 I HN 0.628 nan 8.210 nan 0.000 0.434 150 E N 0.193 120.399 120.200 0.010 0.000 2.204 150 E HA -0.187 4.163 4.350 0.000 0.000 0.194 150 E C 1.403 178.011 176.600 0.014 0.000 0.989 150 E CA 0.910 57.319 56.400 0.016 0.000 0.824 150 E CB -0.116 29.601 29.700 0.029 0.000 0.756 150 E HN 0.506 nan 8.360 nan 0.000 0.477 151 N N -0.319 118.388 118.700 0.012 0.000 2.463 151 N HA -0.067 4.673 4.740 0.000 0.000 0.181 151 N C 1.320 176.832 175.510 0.002 0.000 1.078 151 N CA 0.251 53.308 53.050 0.011 0.000 0.902 151 N CB 0.512 39.008 38.487 0.016 0.000 0.970 151 N HN -0.017 nan 8.380 nan 0.000 0.451 152 V N -0.784 119.127 119.914 -0.004 0.000 3.263 152 V HA 0.252 4.372 4.120 0.000 0.000 0.248 152 V C 0.402 176.493 176.094 -0.005 0.000 1.145 152 V CA 0.134 62.430 62.300 -0.007 0.000 1.107 152 V CB 0.414 32.229 31.823 -0.013 0.000 0.797 152 V HN 0.006 nan 8.190 nan 0.000 0.467 153 V N 0.989 120.900 119.914 -0.004 0.000 2.539 153 V HA 0.452 4.572 4.120 0.000 0.000 0.292 153 V C 1.302 177.394 176.094 -0.002 0.000 1.045 153 V CA 0.901 63.198 62.300 -0.005 0.000 0.945 153 V CB 1.945 33.763 31.823 -0.008 0.000 0.993 153 V HN 0.587 nan 8.190 nan 0.000 0.464 154 S N 3.180 118.879 115.700 -0.003 0.000 2.527 154 S HA 0.235 4.705 4.470 0.000 0.000 0.227 154 S C 0.508 175.108 174.600 -0.001 0.000 1.059 154 S CA 0.348 58.548 58.200 -0.000 0.000 0.919 154 S CB 0.174 63.374 63.200 -0.000 0.000 0.805 154 S HN 1.193 nan 8.310 nan 0.000 0.500 155 S N 0.417 116.113 115.700 -0.006 0.000 2.540 155 S HA 0.760 5.231 4.470 0.000 0.000 0.275 155 S C -1.075 173.515 174.600 -0.017 0.000 1.123 155 S CA -0.592 57.603 58.200 -0.008 0.000 0.907 155 S CB 1.967 65.163 63.200 -0.006 0.000 1.081 155 S HN 0.154 nan 8.310 nan 0.000 0.476 156 T N 1.957 116.498 114.554 -0.022 0.000 2.916 156 T HA 0.802 5.152 4.350 0.000 0.000 0.298 156 T C -0.805 173.864 174.700 -0.051 0.000 1.031 156 T CA -0.744 61.331 62.100 -0.042 0.000 0.993 156 T CB 1.681 70.519 68.868 -0.050 0.000 1.045 156 T HN 1.063 nan 8.240 nan 0.000 0.454 157 S N 1.824 117.483 115.700 -0.069 0.000 2.569 157 S HA 0.829 5.299 4.470 0.000 0.000 0.280 157 S C -0.988 173.542 174.600 -0.116 0.000 1.111 157 S CA -0.950 57.204 58.200 -0.076 0.000 0.887 157 S CB 1.089 64.260 63.200 -0.048 0.000 1.095 157 S HN 0.624 nan 8.310 nan 0.000 0.476 158 I N 1.939 122.429 120.570 -0.135 0.000 2.404 158 I HA 0.424 4.594 4.170 0.000 0.000 0.293 158 I C -0.786 175.265 176.117 -0.110 0.000 0.992 158 I CA -0.666 60.533 61.300 -0.169 0.000 1.149 158 I CB 1.612 39.446 38.000 -0.276 0.000 1.315 158 I HN 0.578 nan 8.210 nan 0.000 0.446 159 D N 4.576 124.909 120.400 -0.112 0.000 2.340 159 D HA 0.444 5.084 4.640 0.000 0.000 0.251 159 D C 0.743 176.995 176.300 -0.079 0.000 1.080 159 D CA -0.202 53.748 54.000 -0.082 0.000 0.971 159 D CB 1.907 42.657 40.800 -0.084 0.000 1.137 159 D HN 0.339 nan 8.370 nan 0.000 0.475 160 I N -0.082 120.458 120.570 -0.050 0.000 3.673 160 I HA 0.125 4.295 4.170 0.000 0.000 0.281 160 I C 2.019 178.119 176.117 -0.028 0.000 1.182 160 I CA 0.084 61.363 61.300 -0.036 0.000 1.391 160 I CB -0.164 37.829 38.000 -0.011 0.000 1.383 160 I HN 0.349 nan 8.210 nan 0.000 0.456 161 A N 0.834 123.648 122.820 -0.011 0.000 1.832 161 A HA -0.016 4.304 4.320 0.000 0.000 0.214 161 A C 1.146 178.759 177.584 0.048 0.000 1.200 161 A CA 1.838 53.887 52.037 0.021 0.000 0.610 161 A CB -0.453 18.564 19.000 0.027 0.000 0.842 161 A HN 0.491 nan 8.150 nan 0.000 0.444 162 S N -3.612 112.108 115.700 0.034 0.000 2.441 162 S HA 0.625 5.095 4.470 0.000 0.000 0.187 162 S C -0.284 174.313 174.600 -0.005 0.000 0.917 162 S CA -0.612 57.646 58.200 0.097 0.000 1.078 162 S CB 0.590 64.000 63.200 0.350 0.000 1.379 162 S HN 0.229 nan 8.310 nan 0.000 0.399 163 M N 1.576 121.031 119.600 -0.242 0.000 1.981 163 M HA 0.320 4.800 4.480 0.000 0.000 0.172 163 M C 0.383 176.462 176.300 -0.368 0.000 1.931 163 M CA 1.065 56.235 55.300 -0.217 0.000 0.949 163 M CB -0.521 32.009 32.600 -0.117 0.000 1.541 163 M HN 0.895 nan 8.290 nan 0.000 0.625 164 S N -0.059 115.447 115.700 -0.322 0.000 2.901 164 S HA 0.599 5.069 4.470 0.000 0.000 0.248 164 S C -0.344 174.136 174.600 -0.202 0.000 1.021 164 S CA -0.495 57.562 58.200 -0.239 0.000 1.090 164 S CB 0.156 63.207 63.200 -0.250 0.000 1.039 164 S HN 0.326 nan 8.310 nan 0.000 0.514 165 I N 1.712 122.169 120.570 -0.189 0.000 2.499 165 I HA 0.521 4.691 4.170 0.000 0.000 0.288 165 I C -1.217 174.822 176.117 -0.129 0.000 1.048 165 I CA -0.940 60.257 61.300 -0.172 0.000 1.062 165 I CB 2.160 40.041 38.000 -0.197 0.000 1.238 165 I HN 0.266 nan 8.210 nan 0.000 0.426 166 I N 7.063 127.568 120.570 -0.109 0.000 2.418 166 I HA 0.373 4.543 4.170 0.000 0.000 0.287 166 I C -1.064 175.012 176.117 -0.067 0.000 1.008 166 I CA -0.642 60.611 61.300 -0.077 0.000 1.104 166 I CB 1.806 39.769 38.000 -0.062 0.000 1.264 166 I HN 0.254 nan 8.210 nan 0.000 0.438 167 L N 6.481 127.672 121.223 -0.053 0.000 2.322 167 L HA 0.438 4.778 4.340 0.000 0.000 0.281 167 L C -0.388 176.465 176.870 -0.027 0.000 1.014 167 L CA -0.107 54.709 54.840 -0.040 0.000 0.815 167 L CB 1.673 43.712 42.059 -0.034 0.000 1.247 167 L HN 0.499 nan 8.230 nan 0.000 0.421 168 Q N 3.730 123.516 119.800 -0.022 0.000 2.413 168 Q HA 0.418 4.758 4.340 0.000 0.000 0.258 168 Q C -1.082 174.911 176.000 -0.012 0.000 1.037 168 Q CA -0.945 54.848 55.803 -0.016 0.000 0.764 168 Q CB 1.775 30.504 28.738 -0.015 0.000 1.217 168 Q HN 0.383 nan 8.270 nan 0.000 0.490 169 L N 2.026 123.243 121.223 -0.010 0.000 2.514 169 L HA -0.027 4.313 4.340 0.000 0.000 0.280 169 L C 0.579 177.445 176.870 -0.007 0.000 1.223 169 L CA 0.781 55.616 54.840 -0.008 0.000 0.864 169 L CB 0.143 42.197 42.059 -0.008 0.000 1.118 169 L HN 0.532 nan 8.230 nan 0.000 0.494 170 D N 0.639 121.036 120.400 -0.006 0.000 2.393 170 D HA 0.069 4.709 4.640 0.000 0.000 0.246 170 D C 0.623 176.920 176.300 -0.005 0.000 1.275 170 D CA 0.208 54.206 54.000 -0.004 0.000 0.979 170 D CB 0.565 41.363 40.800 -0.003 0.000 1.101 170 D HN 0.476 nan 8.370 nan 0.000 0.505 171 N N -0.278 118.419 118.700 -0.004 0.000 2.239 171 N HA 0.054 4.794 4.740 0.000 0.000 0.208 171 N C 0.116 175.624 175.510 -0.004 0.000 1.200 171 N CA 0.069 53.117 53.050 -0.004 0.000 0.895 171 N CB 0.637 39.122 38.487 -0.003 0.000 1.085 171 N HN 0.443 nan 8.380 nan 0.000 0.500 172 E N -0.374 119.824 120.200 -0.003 0.000 2.526 172 E HA 0.194 4.544 4.350 0.000 0.000 0.208 172 E C 0.228 176.826 176.600 -0.003 0.000 0.997 172 E CA 0.111 56.509 56.400 -0.003 0.000 0.961 172 E CB 0.457 30.156 29.700 -0.002 0.000 1.030 172 E HN 0.000 nan 8.360 nan 0.000 0.483 173 M N 0.787 120.385 119.600 -0.003 0.000 2.589 173 M HA 0.115 4.595 4.480 0.000 0.000 0.344 173 M C 0.130 176.426 176.300 -0.006 0.000 1.168 173 M CA 0.162 55.460 55.300 -0.003 0.000 0.956 173 M CB 0.634 33.233 32.600 -0.000 0.000 1.370 173 M HN -0.038 nan 8.290 nan 0.000 0.518 174 L N -2.193 119.025 121.223 -0.007 0.000 2.653 174 L HA 0.333 4.673 4.340 0.000 0.000 0.230 174 L C 1.719 178.582 176.870 -0.011 0.000 1.055 174 L CA 0.546 55.380 54.840 -0.010 0.000 0.880 174 L CB -1.556 40.497 42.059 -0.010 0.000 1.195 174 L HN 0.220 nan 8.230 nan 0.000 0.492 175 K N 0.811 121.205 120.400 -0.010 0.000 2.228 175 K HA -0.111 4.209 4.320 0.000 0.000 0.202 175 K C 1.362 177.956 176.600 -0.011 0.000 1.051 175 K CA 1.066 57.347 56.287 -0.011 0.000 0.960 175 K CB 0.309 32.803 32.500 -0.009 0.000 0.743 175 K HN 0.111 nan 8.250 nan 0.000 0.458 176 D N 0.756 121.150 120.400 -0.009 0.000 2.144 176 D HA -0.100 4.540 4.640 0.000 0.000 0.199 176 D C 0.994 177.288 176.300 -0.010 0.000 0.984 176 D CA 1.280 55.275 54.000 -0.009 0.000 0.834 176 D CB 0.223 41.019 40.800 -0.005 0.000 0.955 176 D HN 0.147 nan 8.370 nan 0.000 0.465 177 K N -1.187 119.207 120.400 -0.010 0.000 2.358 177 K HA 0.310 4.630 4.320 0.000 0.000 0.197 177 K C 1.015 177.605 176.600 -0.016 0.000 1.025 177 K CA 0.417 56.697 56.287 -0.011 0.000 1.104 177 K CB 1.391 33.885 32.500 -0.010 0.000 0.855 177 K HN 0.130 nan 8.250 nan 0.000 0.531 178 G N 1.450 110.239 108.800 -0.017 0.000 2.225 178 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 178 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 178 G C 0.163 175.051 174.900 -0.020 0.000 0.988 178 G CA 0.162 45.250 45.100 -0.019 0.000 0.625 178 G HN 0.245 nan 8.290 nan 0.000 0.527 179 V N 2.736 122.638 119.914 -0.021 0.000 2.485 179 V HA 0.505 4.625 4.120 0.000 0.000 0.287 179 V C 0.993 177.076 176.094 -0.018 0.000 1.022 179 V CA 1.331 63.618 62.300 -0.022 0.000 1.067 179 V CB 0.843 32.651 31.823 -0.026 0.000 0.967 179 V HN 0.474 nan 8.190 nan 0.000 0.479 180 T N 5.252 119.795 114.554 -0.017 0.000 3.419 180 T HA 0.216 4.566 4.350 0.000 0.000 0.228 180 T C 0.381 175.074 174.700 -0.012 0.000 0.939 180 T CA 0.131 62.223 62.100 -0.014 0.000 0.992 180 T CB -0.566 68.294 68.868 -0.013 0.000 1.186 180 T HN 1.057 nan 8.240 nan 0.000 0.612 181 V N 1.151 121.058 119.914 -0.013 0.000 5.820 181 V HA -0.194 3.926 4.120 0.000 0.000 0.300 181 V C 0.748 176.836 176.094 -0.011 0.000 0.585 181 V CA 0.770 63.063 62.300 -0.011 0.000 0.629 181 V CB -1.775 30.043 31.823 -0.008 0.000 0.291 181 V HN 0.712 nan 8.190 nan 0.000 0.887 182 D N -0.073 120.317 120.400 -0.016 0.000 2.349 182 D HA -0.003 4.638 4.640 0.000 0.000 0.224 182 D C 1.556 177.845 176.300 -0.018 0.000 1.029 182 D CA 0.451 54.440 54.000 -0.018 0.000 0.879 182 D CB 0.219 41.005 40.800 -0.023 0.000 0.906 182 D HN 0.627 nan 8.370 nan 0.000 0.528 183 D N 0.689 121.080 120.400 -0.014 0.000 2.158 183 D HA -0.136 4.504 4.640 0.000 0.000 0.197 183 D C 2.061 178.361 176.300 0.000 0.000 0.995 183 D CA 0.599 54.593 54.000 -0.010 0.000 0.846 183 D CB 0.197 40.994 40.800 -0.005 0.000 0.941 183 D HN 0.108 nan 8.370 nan 0.000 0.456 184 V N 1.034 120.950 119.914 0.003 0.000 2.626 184 V HA -0.218 3.902 4.120 0.000 0.000 0.252 184 V C 2.095 178.190 176.094 0.002 0.000 1.067 184 V CA 1.624 63.931 62.300 0.011 0.000 1.081 184 V CB -0.184 31.645 31.823 0.010 0.000 0.686 184 V HN 0.102 nan 8.190 nan 0.000 0.468 185 K N -0.299 120.095 120.400 -0.010 0.000 2.062 185 K HA -0.054 4.266 4.320 0.000 0.000 0.205 185 K C 1.728 178.309 176.600 -0.032 0.000 1.051 185 K CA 1.191 57.466 56.287 -0.021 0.000 0.941 185 K CB -0.084 32.403 32.500 -0.023 0.000 0.719 185 K HN 0.351 nan 8.250 nan 0.000 0.440 186 K N -0.122 120.259 120.400 -0.031 0.000 2.397 186 K HA 0.198 4.518 4.320 0.000 0.000 0.202 186 K C 1.167 177.747 176.600 -0.033 0.000 1.022 186 K CA -0.142 56.120 56.287 -0.042 0.000 1.141 186 K CB 0.982 33.455 32.500 -0.045 0.000 0.857 186 K HN 0.071 nan 8.250 nan 0.000 0.514 187 A N 1.002 123.816 122.820 -0.009 0.000 1.843 187 A HA -0.052 4.268 4.320 0.000 0.000 0.213 187 A C 1.911 179.484 177.584 -0.018 0.000 1.202 187 A CA 0.992 53.059 52.037 0.050 0.000 0.607 187 A CB -0.214 18.844 19.000 0.098 0.000 0.847 187 A HN 0.123 nan 8.150 nan 0.000 0.445 188 I N -0.663 119.847 120.570 -0.099 0.000 2.233 188 I HA -0.106 4.064 4.170 0.000 0.000 0.243 188 I C 0.754 176.612 176.117 -0.431 0.000 1.093 188 I CA 0.995 62.064 61.300 -0.386 0.000 1.380 188 I CB -0.721 37.178 38.000 -0.168 0.000 1.067 188 I HN 0.490 nan 8.210 nan 0.000 0.413 189 N N 2.394 120.964 118.700 -0.218 0.000 2.610 189 N HA -0.239 4.501 4.740 0.000 0.000 0.271 189 N C -0.865 174.544 175.510 -0.168 0.000 1.146 189 N CA 0.310 53.260 53.050 -0.167 0.000 0.711 189 N CB -0.402 37.994 38.487 -0.151 0.000 0.883 189 N HN 0.250 nan 8.380 nan 0.000 0.548 190 R N -0.098 120.326 120.500 -0.127 0.000 1.041 190 R HA -0.172 4.168 4.340 0.000 0.000 0.426 190 R C 1.030 177.260 176.300 -0.115 0.000 1.363 190 R CA 0.838 56.878 56.100 -0.100 0.000 1.277 190 R CB -1.119 29.135 30.300 -0.077 0.000 3.597 190 R HN 0.573 nan 8.270 nan 0.000 0.505 191 L N 0.258 121.436 121.223 -0.075 0.000 6.223 191 L HA -0.448 3.892 4.340 0.000 0.000 0.053 191 L C 1.479 178.308 176.870 -0.069 0.000 2.244 191 L CA 2.274 57.078 54.840 -0.059 0.000 1.647 191 L CB -0.968 41.061 42.059 -0.051 0.000 2.769 191 L HN 0.969 nan 8.230 nan 0.000 1.016 192 K N -0.967 119.395 120.400 -0.063 0.000 2.618 192 K HA 0.440 4.760 4.320 0.000 0.000 0.205 192 K C 0.407 177.012 176.600 0.009 0.000 1.445 192 K CA 0.030 56.296 56.287 -0.034 0.000 1.034 192 K CB 0.457 32.986 32.500 0.049 0.000 1.209 192 K HN 0.395 nan 8.250 nan 0.000 0.627 193 L N 1.674 122.877 121.223 -0.033 0.000 3.781 193 L HA -0.374 3.966 4.340 0.000 0.000 0.426 193 L C 1.006 177.980 176.870 0.173 0.000 1.197 193 L CA 0.960 55.830 54.840 0.050 0.000 0.907 193 L CB -1.782 40.272 42.059 -0.008 0.000 1.812 193 L HN 0.827 nan 8.230 nan 0.000 0.956 194 G N -2.298 106.577 108.800 0.125 0.000 4.526 194 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 194 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 194 G C 0.636 175.620 174.900 0.141 0.000 1.428 194 G CA 0.358 45.528 45.100 0.116 0.000 0.928 194 G HN 0.356 nan 8.290 nan 0.000 0.639 195 E N -0.456 119.862 120.200 0.198 0.000 3.388 195 E HA 0.565 4.915 4.350 0.000 0.000 0.402 195 E C 0.507 177.259 176.600 0.254 0.000 0.387 195 E CA -0.141 56.344 56.400 0.143 0.000 2.276 195 E CB -0.374 29.322 29.700 -0.007 0.000 2.207 195 E HN 0.745 nan 8.360 nan 0.000 0.469 196 F N -0.146 119.808 119.950 0.006 0.000 2.267 196 F HA -0.169 4.359 4.527 0.000 0.000 0.352 196 F C -0.792 175.014 175.800 0.010 0.000 1.111 196 F CA -0.202 57.799 58.000 0.001 0.000 1.207 196 F CB -1.050 37.948 39.000 -0.002 0.000 1.743 196 F HN -0.104 nan 8.300 nan 0.000 0.776 197 V N 5.113 125.084 119.914 0.096 0.000 2.483 197 V HA 0.464 4.584 4.120 0.000 0.000 0.297 197 V C 0.221 176.347 176.094 0.052 0.000 1.027 197 V CA -0.931 61.418 62.300 0.081 0.000 0.855 197 V CB 2.067 33.931 31.823 0.068 0.000 0.995 197 V HN 0.291 nan 8.190 nan 0.000 0.424 198 I N 3.573 124.180 120.570 0.060 0.000 2.352 198 I HA 0.332 4.502 4.170 0.000 0.000 0.290 198 I C -0.272 175.861 176.117 0.026 0.000 1.036 198 I CA -0.028 61.297 61.300 0.042 0.000 1.336 198 I CB 1.015 39.044 38.000 0.050 0.000 1.407 198 I HN 0.669 nan 8.210 nan 0.000 0.497 199 D N 5.658 126.067 120.400 0.013 0.000 2.458 199 D HA 0.230 4.870 4.640 0.000 0.000 0.258 199 D C -0.112 176.190 176.300 0.004 0.000 1.134 199 D CA -0.286 53.719 54.000 0.009 0.000 0.915 199 D CB 0.555 41.359 40.800 0.007 0.000 1.028 199 D HN 0.377 nan 8.370 nan 0.000 0.508 200 E N 1.333 121.537 120.200 0.006 0.000 2.104 200 E HA 0.167 4.517 4.350 0.000 0.000 0.278 200 E C 0.241 176.841 176.600 0.001 0.000 1.127 200 E CA -0.015 56.386 56.400 0.003 0.000 0.897 200 E CB 0.909 30.612 29.700 0.005 0.000 1.043 200 E HN 0.285 nan 8.360 nan 0.000 0.410 201 S N 2.996 118.695 115.700 -0.001 0.000 2.371 201 S HA 0.075 4.546 4.470 0.000 0.000 0.159 201 S C -0.051 174.547 174.600 -0.002 0.000 1.281 201 S CA -0.103 58.096 58.200 -0.002 0.000 2.161 201 S CB 0.151 63.349 63.200 -0.004 0.000 0.406 201 S HN 0.423 nan 8.310 nan 0.000 0.374 202 E N -0.166 120.032 120.200 -0.003 0.000 2.373 202 E HA 0.524 4.874 4.350 0.000 0.000 0.251 202 E C -0.122 176.475 176.600 -0.004 0.000 0.923 202 E CA 0.135 56.533 56.400 -0.003 0.000 0.798 202 E CB 1.038 30.736 29.700 -0.003 0.000 1.303 202 E HN 0.748 nan 8.360 nan 0.000 0.412 203 G N 2.606 111.403 108.800 -0.005 0.000 2.160 203 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 203 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 203 G C 0.171 175.067 174.900 -0.007 0.000 1.008 203 G CA 0.607 45.704 45.100 -0.006 0.000 0.724 203 G HN 0.477 nan 8.290 nan 0.000 0.514 204 T N -0.212 114.338 114.554 -0.008 0.000 2.933 204 T HA 0.664 5.014 4.350 0.000 0.000 0.305 204 T C -0.525 174.169 174.700 -0.010 0.000 1.092 204 T CA -0.040 62.053 62.100 -0.011 0.000 1.008 204 T CB 2.302 71.163 68.868 -0.012 0.000 1.102 204 T HN 0.354 nan 8.240 nan 0.000 0.469 205 T N 2.954 117.499 114.554 -0.014 0.000 2.879 205 T HA 0.653 5.004 4.350 0.000 0.000 0.290 205 T C -0.771 173.914 174.700 -0.026 0.000 0.993 205 T CA -0.603 61.489 62.100 -0.013 0.000 0.975 205 T CB 0.887 69.751 68.868 -0.007 0.000 0.981 205 T HN 0.257 nan 8.240 nan 0.000 0.439 206 L N 3.204 124.411 121.223 -0.026 0.000 2.322 206 L HA 0.643 4.984 4.340 0.000 0.000 0.269 206 L C 0.077 176.914 176.870 -0.054 0.000 1.012 206 L CA -0.754 54.059 54.840 -0.044 0.000 0.815 206 L CB 1.260 43.299 42.059 -0.034 0.000 1.295 206 L HN 0.506 nan 8.230 nan 0.000 0.438 207 N N 1.679 120.322 118.700 -0.095 0.000 2.352 207 N HA 0.444 5.184 4.740 0.000 0.000 0.291 207 N C -1.279 174.140 175.510 -0.151 0.000 1.040 207 N CA -0.479 52.490 53.050 -0.135 0.000 0.864 207 N CB 2.496 40.846 38.487 -0.228 0.000 1.440 207 N HN 0.303 nan 8.380 nan 0.000 0.483 208 I N 1.925 122.435 120.570 -0.100 0.000 2.352 208 I HA 0.186 4.356 4.170 0.000 0.000 0.290 208 I C 0.436 176.481 176.117 -0.120 0.000 1.036 208 I CA -0.259 61.007 61.300 -0.057 0.000 1.336 208 I CB 0.150 38.206 38.000 0.094 0.000 1.407 208 I HN 0.468 nan 8.210 nan 0.000 0.497 209 S N 6.008 121.544 115.700 -0.275 0.000 2.775 209 S HA 0.699 5.169 4.470 0.000 0.000 0.277 209 S C -0.838 173.500 174.600 -0.437 0.000 1.156 209 S CA -0.616 57.429 58.200 -0.258 0.000 1.081 209 S CB 1.003 64.037 63.200 -0.277 0.000 1.054 209 S HN 0.346 nan 8.310 nan 0.000 0.482 210 F N 1.780 121.708 119.950 -0.037 0.000 3.208 210 F HA 0.911 5.439 4.527 0.000 0.000 0.286 210 F C 0.836 176.627 175.800 -0.015 0.000 1.532 210 F CA -0.179 57.806 58.000 -0.024 0.000 1.004 210 F CB -0.177 38.812 39.000 -0.018 0.000 1.777 210 F HN 1.049 nan 8.300 nan 0.000 0.384 211 A N 0.989 123.963 122.820 0.256 0.000 2.490 211 A HA -0.104 4.216 4.320 0.000 0.000 0.684 211 A C -1.108 176.527 177.584 0.085 0.000 0.174 211 A CA -0.117 51.995 52.037 0.124 0.000 0.057 211 A CB -1.608 17.447 19.000 0.092 0.000 3.963 211 A HN 0.720 nan 8.150 nan 0.000 0.547 212 N N -0.611 118.124 118.700 0.059 0.000 2.459 212 N HA 0.773 5.513 4.740 0.000 0.000 0.288 212 N C 0.658 176.187 175.510 0.033 0.000 1.186 212 N CA 0.032 53.108 53.050 0.043 0.000 0.917 212 N CB 0.597 39.106 38.487 0.037 0.000 1.219 212 N HN 1.377 nan 8.380 nan 0.000 0.525 213 I N -1.145 119.440 120.570 0.026 0.000 6.250 213 I HA -0.331 3.839 4.170 0.000 0.000 0.126 213 I C -0.322 175.809 176.117 0.023 0.000 1.820 213 I CA 0.662 61.976 61.300 0.022 0.000 2.062 213 I CB -1.529 36.483 38.000 0.020 0.000 3.453 213 I HN 0.691 nan 8.210 nan 0.000 0.177 214 D N -0.401 120.013 120.400 0.023 0.000 1.927 214 D HA 0.065 4.706 4.640 0.000 0.000 0.390 214 D C 0.472 176.781 176.300 0.014 0.000 1.045 214 D CA 0.877 54.890 54.000 0.022 0.000 0.947 214 D CB 0.024 40.841 40.800 0.029 0.000 1.818 214 D HN 0.436 nan 8.370 nan 0.000 0.543 215 S N 0.471 116.176 115.700 0.009 0.000 2.496 215 S HA 0.627 5.097 4.470 0.000 0.000 0.221 215 S C -1.072 173.523 174.600 -0.009 0.000 1.260 215 S CA -0.738 57.457 58.200 -0.008 0.000 1.181 215 S CB 0.075 63.255 63.200 -0.034 0.000 1.136 215 S HN 0.135 nan 8.310 nan 0.000 0.467 216 I N 2.904 123.474 120.570 0.000 0.000 2.437 216 I HA 0.750 4.920 4.170 0.000 0.000 0.279 216 I C 0.431 176.551 176.117 0.006 0.000 1.028 216 I CA 0.139 61.441 61.300 0.004 0.000 1.142 216 I CB 0.856 38.863 38.000 0.012 0.000 1.266 216 I HN 1.082 nan 8.210 nan 0.000 0.461 217 A N 4.963 127.782 122.820 -0.001 0.000 2.770 217 A HA 0.351 4.671 4.320 0.000 0.000 0.674 217 A C 0.635 178.239 177.584 0.033 0.000 0.315 217 A CA -0.237 51.809 52.037 0.014 0.000 0.133 217 A CB -1.344 17.671 19.000 0.025 0.000 3.903 217 A HN 2.589 nan 8.150 nan 0.000 0.543 218 A N -1.600 121.266 122.820 0.077 0.000 1.726 218 A HA 0.105 4.425 4.320 0.000 0.000 0.224 218 A C 0.208 177.850 177.584 0.098 0.000 1.317 218 A CA 1.177 53.306 52.037 0.152 0.000 0.685 218 A CB -1.608 17.465 19.000 0.121 0.000 1.175 218 A HN 2.234 nan 8.150 nan 0.000 0.230 219 L N 2.042 123.287 121.223 0.037 0.000 2.910 219 L HA 0.394 4.734 4.340 0.000 0.000 0.252 219 L C 1.362 178.168 176.870 -0.107 0.000 1.195 219 L CA 0.622 55.419 54.840 -0.073 0.000 1.003 219 L CB -0.336 41.623 42.059 -0.166 0.000 1.328 219 L HN 0.732 nan 8.230 nan 0.000 0.540 220 F N -0.183 119.752 119.950 -0.025 0.000 2.259 220 F HA -0.100 4.427 4.527 0.000 0.000 0.298 220 F C 2.111 177.905 175.800 -0.010 0.000 1.088 220 F CA 1.180 59.170 58.000 -0.018 0.000 1.358 220 F CB -0.162 38.829 39.000 -0.014 0.000 1.040 220 F HN 0.022 nan 8.300 nan 0.000 0.505 221 K N -0.344 120.154 120.400 0.163 0.000 2.365 221 K HA -0.010 4.310 4.320 0.000 0.000 0.197 221 K C 1.662 178.295 176.600 0.054 0.000 1.042 221 K CA 0.400 56.743 56.287 0.094 0.000 0.987 221 K CB -0.089 32.457 32.500 0.075 0.000 0.779 221 K HN 0.209 nan 8.250 nan 0.000 0.484 222 L N 0.675 121.914 121.223 0.027 0.000 2.156 222 L HA -0.068 4.272 4.340 0.000 0.000 0.208 222 L C 2.033 178.905 176.870 0.003 0.000 1.095 222 L CA 1.381 56.223 54.840 0.004 0.000 0.770 222 L CB -0.187 41.846 42.059 -0.043 0.000 0.914 222 L HN 0.009 nan 8.230 nan 0.000 0.439 223 R N -0.617 119.878 120.500 -0.009 0.000 2.148 223 R HA -0.171 4.169 4.340 0.000 0.000 0.227 223 R C 1.687 178.004 176.300 0.029 0.000 1.103 223 R CA 1.198 57.294 56.100 -0.005 0.000 0.983 223 R CB -0.370 29.919 30.300 -0.018 0.000 0.874 223 R HN 0.270 nan 8.270 nan 0.000 0.451 224 D N 0.542 120.969 120.400 0.044 0.000 2.310 224 D HA -0.110 4.530 4.640 0.000 0.000 0.212 224 D C 1.330 177.658 176.300 0.047 0.000 0.965 224 D CA 1.198 55.227 54.000 0.049 0.000 0.879 224 D CB 0.314 41.145 40.800 0.052 0.000 0.921 224 D HN 0.131 nan 8.370 nan 0.000 0.510 225 K N -0.708 119.721 120.400 0.048 0.000 2.121 225 K HA 0.133 4.453 4.320 0.000 0.000 0.203 225 K C 2.192 178.826 176.600 0.056 0.000 1.041 225 K CA 0.426 56.746 56.287 0.055 0.000 0.969 225 K CB 0.135 32.675 32.500 0.068 0.000 0.799 225 K HN 0.124 nan 8.250 nan 0.000 0.456 226 I N 1.154 121.761 120.570 0.061 0.000 2.179 226 I HA -0.279 3.891 4.170 0.000 0.000 0.242 226 I C 1.936 178.076 176.117 0.037 0.000 1.088 226 I CA 1.315 62.652 61.300 0.062 0.000 1.357 226 I CB -0.193 37.840 38.000 0.056 0.000 1.051 226 I HN 0.031 nan 8.210 nan 0.000 0.409 227 L N 0.005 121.246 121.223 0.030 0.000 2.200 227 L HA 0.015 4.355 4.340 0.000 0.000 0.200 227 L C 1.947 178.839 176.870 0.037 0.000 1.072 227 L CA 1.452 56.307 54.840 0.025 0.000 0.787 227 L CB -0.620 41.450 42.059 0.020 0.000 0.957 227 L HN 0.111 nan 8.230 nan 0.000 0.459 228 N N -1.707 117.021 118.700 0.047 0.000 2.416 228 N HA -0.053 4.688 4.740 0.000 0.000 0.177 228 N C 1.242 176.800 175.510 0.081 0.000 1.036 228 N CA 1.285 54.371 53.050 0.060 0.000 0.901 228 N CB 0.147 38.666 38.487 0.054 0.000 0.976 228 N HN 0.230 nan 8.380 nan 0.000 0.444 229 T N -0.878 113.719 114.554 0.071 0.000 3.019 229 T HA 0.178 4.528 4.350 0.000 0.000 0.247 229 T C 0.348 175.087 174.700 0.065 0.000 0.992 229 T CA -0.116 62.036 62.100 0.087 0.000 1.036 229 T CB 0.638 69.546 68.868 0.067 0.000 1.063 229 T HN -0.061 nan 8.240 nan 0.000 0.476 230 K N 1.904 122.319 120.400 0.025 0.000 2.412 230 K HA 0.388 4.708 4.320 0.000 0.000 0.281 230 K C -0.732 175.819 176.600 -0.083 0.000 1.027 230 K CA 0.097 56.374 56.287 -0.016 0.000 0.989 230 K CB 0.481 32.978 32.500 -0.005 0.000 0.935 230 K HN 0.200 nan 8.250 nan 0.000 0.475 231 I N 1.190 121.673 120.570 -0.144 0.000 3.237 231 I HA 0.303 4.473 4.170 0.000 0.000 0.308 231 I C 0.880 176.879 176.117 -0.196 0.000 1.093 231 I CA -0.618 60.506 61.300 -0.293 0.000 1.001 231 I CB 1.329 39.031 38.000 -0.496 0.000 1.245 231 I HN 0.472 nan 8.210 nan 0.000 0.485 232 K N 0.398 120.666 120.400 -0.219 0.000 2.585 232 K HA 0.285 4.605 4.320 0.000 0.000 0.198 232 K C 0.654 177.182 176.600 -0.120 0.000 1.403 232 K CA 0.296 56.503 56.287 -0.133 0.000 1.021 232 K CB 0.811 33.251 32.500 -0.100 0.000 1.558 232 K HN 0.772 nan 8.250 nan 0.000 0.524 233 G N 2.577 111.288 108.800 -0.148 0.000 4.190 233 G HA2 0.335 4.295 3.960 0.000 0.000 0.328 233 G HA3 0.335 4.295 3.960 0.000 0.000 0.328 233 G C -0.155 174.688 174.900 -0.094 0.000 1.364 233 G CA -0.499 44.546 45.100 -0.092 0.000 1.259 233 G HN 0.041 nan 8.290 nan 0.000 0.525 234 I N 1.383 121.900 120.570 -0.089 0.000 2.828 234 I HA -0.003 4.167 4.170 0.000 0.000 0.292 234 I C 0.902 177.103 176.117 0.139 0.000 1.206 234 I CA 0.562 61.853 61.300 -0.015 0.000 1.420 234 I CB 0.394 38.400 38.000 0.010 0.000 1.368 234 I HN 0.243 nan 8.210 nan 0.000 0.556 235 K N 4.246 124.884 120.400 0.397 0.000 2.387 235 K HA 0.478 4.798 4.320 0.000 0.000 0.311 235 K C 0.778 177.498 176.600 0.201 0.000 1.263 235 K CA 0.354 56.814 56.287 0.289 0.000 0.836 235 K CB 0.527 33.158 32.500 0.220 0.000 3.405 235 K HN 0.583 nan 8.250 nan 0.000 1.155 236 G N 1.148 109.954 108.800 0.010 0.000 4.258 236 G HA2 0.081 4.041 3.960 0.000 0.000 0.208 236 G HA3 0.081 4.041 3.960 0.000 0.000 0.208 236 G C 0.424 175.157 174.900 -0.277 0.000 0.777 236 G CA 0.317 45.224 45.100 -0.322 0.000 0.836 236 G HN 0.338 nan 8.290 nan 0.000 0.499 237 I N -1.538 118.976 120.570 -0.094 0.000 3.653 237 I HA 0.697 4.867 4.170 0.000 0.000 0.268 237 I C 1.303 177.412 176.117 -0.013 0.000 1.287 237 I CA -0.823 60.450 61.300 -0.044 0.000 0.839 237 I CB 0.786 38.790 38.000 0.006 0.000 1.644 237 I HN -0.113 nan 8.210 nan 0.000 0.767 238 K N -0.544 119.863 120.400 0.011 0.000 2.309 238 K HA 0.346 4.666 4.320 0.000 0.000 0.210 238 K C 0.359 176.987 176.600 0.047 0.000 1.114 238 K CA -0.024 56.281 56.287 0.031 0.000 0.912 238 K CB 0.486 32.992 32.500 0.011 0.000 1.198 238 K HN 0.483 nan 8.250 nan 0.000 0.471 239 R N 0.070 120.590 120.500 0.033 0.000 2.604 239 R HA 0.488 4.828 4.340 0.000 0.000 0.270 239 R C -2.115 174.200 176.300 0.024 0.000 1.052 239 R CA -0.426 55.692 56.100 0.030 0.000 0.902 239 R CB 2.158 32.471 30.300 0.023 0.000 1.233 239 R HN 0.191 nan 8.270 nan 0.000 0.455 240 A N 5.582 128.415 122.820 0.022 0.000 2.318 240 A HA 0.611 4.931 4.320 0.000 0.000 0.317 240 A C -0.785 176.805 177.584 0.010 0.000 1.159 240 A CA -0.716 51.331 52.037 0.017 0.000 0.799 240 A CB 0.800 19.811 19.000 0.018 0.000 1.194 240 A HN 0.477 nan 8.150 nan 0.000 0.479 241 I N 3.027 123.602 120.570 0.009 0.000 2.433 241 I HA 0.367 4.537 4.170 0.000 0.000 0.292 241 I C -0.438 175.683 176.117 0.005 0.000 1.001 241 I CA -0.799 60.505 61.300 0.006 0.000 1.119 241 I CB 1.375 39.379 38.000 0.008 0.000 1.289 241 I HN 0.249 nan 8.210 nan 0.000 0.438 242 V N 6.387 126.303 119.914 0.003 0.000 2.350 242 V HA 0.346 4.466 4.120 0.000 0.000 0.276 242 V C 0.207 176.323 176.094 0.038 0.000 1.028 242 V CA -0.562 61.746 62.300 0.013 0.000 0.860 242 V CB 1.170 32.983 31.823 -0.017 0.000 0.990 242 V HN 0.711 nan 8.190 nan 0.000 0.453 243 Q N 3.166 122.996 119.800 0.050 0.000 2.297 243 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 243 Q C -1.093 174.956 176.000 0.081 0.000 1.045 243 Q CA -1.088 54.746 55.803 0.051 0.000 0.861 243 Q CB 2.705 31.453 28.738 0.016 0.000 1.344 243 Q HN 0.518 nan 8.270 nan 0.000 0.452 244 K N 1.574 122.012 120.400 0.063 0.000 2.394 244 K HA 0.246 4.566 4.320 0.000 0.000 0.260 244 K C -0.069 176.516 176.600 -0.025 0.000 0.967 244 K CA -0.207 56.102 56.287 0.037 0.000 0.855 244 K CB 0.991 33.544 32.500 0.089 0.000 1.101 244 K HN 0.596 nan 8.250 nan 0.000 0.433 245 K N 0.306 120.660 120.400 -0.077 0.000 2.963 245 K HA 0.113 4.433 4.320 0.000 0.000 0.194 245 K C 0.402 176.906 176.600 -0.160 0.000 2.210 245 K CA -0.122 56.074 56.287 -0.151 0.000 1.462 245 K CB 0.010 32.313 32.500 -0.328 0.000 2.492 245 K HN 0.560 nan 8.250 nan 0.000 0.563 246 G N 2.730 111.450 108.800 -0.133 0.000 2.303 246 G HA2 -0.193 3.767 3.960 0.000 0.000 0.260 246 G HA3 -0.193 3.767 3.960 0.000 0.000 0.260 246 G C 0.059 174.881 174.900 -0.130 0.000 1.106 246 G CA 1.236 46.273 45.100 -0.104 0.000 0.900 246 G HN 0.680 nan 8.290 nan 0.000 0.495 247 D N -1.456 118.850 120.400 -0.157 0.000 2.614 247 D HA -0.182 4.458 4.640 0.000 0.000 0.182 247 D C 0.398 176.535 176.300 -0.271 0.000 1.067 247 D CA 2.741 56.652 54.000 -0.148 0.000 1.053 247 D CB -0.707 40.070 40.800 -0.038 0.000 1.117 247 D HN 0.927 nan 8.370 nan 0.000 0.438 248 E N -0.986 119.001 120.200 -0.355 0.000 2.292 248 E HA 0.379 4.729 4.350 0.000 0.000 0.272 248 E C -0.988 175.370 176.600 -0.404 0.000 0.881 248 E CA -0.763 55.371 56.400 -0.443 0.000 0.754 248 E CB 1.250 30.734 29.700 -0.359 0.000 1.201 248 E HN 0.146 nan 8.360 nan 0.000 0.425 249 Y N 2.139 122.350 120.300 -0.149 0.000 2.402 249 Y HA 0.266 4.816 4.550 0.000 0.000 0.333 249 Y C 0.233 176.040 175.900 -0.155 0.000 1.076 249 Y CA -0.100 57.931 58.100 -0.115 0.000 1.299 249 Y CB 0.369 38.788 38.460 -0.067 0.000 1.197 249 Y HN 0.278 nan 8.280 nan 0.000 0.517 250 I N 5.124 125.677 120.570 -0.028 0.000 2.436 250 I HA 0.335 4.505 4.170 0.000 0.000 0.289 250 I C -0.632 175.450 176.117 -0.058 0.000 1.010 250 I CA -0.631 60.581 61.300 -0.147 0.000 1.098 250 I CB 1.514 39.332 38.000 -0.303 0.000 1.266 250 I HN 0.429 nan 8.210 nan 0.000 0.434 251 I N 6.805 127.350 120.570 -0.041 0.000 2.395 251 I HA 0.329 4.499 4.170 0.000 0.000 0.289 251 I C -0.552 175.564 176.117 -0.003 0.000 1.023 251 I CA -0.414 60.882 61.300 -0.007 0.000 1.350 251 I CB 0.693 38.699 38.000 0.009 0.000 1.409 251 I HN 0.289 nan 8.210 nan 0.000 0.507 252 L N 5.989 127.214 121.223 0.003 0.000 2.343 252 L HA 0.523 4.863 4.340 0.000 0.000 0.278 252 L C 0.020 176.899 176.870 0.014 0.000 0.996 252 L CA -0.606 54.240 54.840 0.010 0.000 0.831 252 L CB 1.624 43.686 42.059 0.005 0.000 1.232 252 L HN 0.606 nan 8.230 nan 0.000 0.413 253 T N -3.057 111.508 114.554 0.018 0.000 2.855 253 T HA 0.342 4.692 4.350 0.000 0.000 0.281 253 T C 0.107 174.815 174.700 0.014 0.000 1.007 253 T CA -0.826 61.285 62.100 0.018 0.000 1.009 253 T CB 1.976 70.858 68.868 0.023 0.000 0.983 253 T HN 0.419 nan 8.240 nan 0.000 0.455 254 D N 1.661 122.068 120.400 0.013 0.000 2.352 254 D HA 0.283 4.923 4.640 0.000 0.000 0.236 254 D C 0.738 177.040 176.300 0.003 0.000 1.148 254 D CA 0.174 54.178 54.000 0.008 0.000 0.844 254 D CB 0.011 40.817 40.800 0.009 0.000 0.933 254 D HN 0.838 nan 8.370 nan 0.000 0.507 255 G N -0.361 108.441 108.800 0.003 0.000 2.659 255 G HA2 0.439 4.399 3.960 0.000 0.000 0.296 255 G HA3 0.439 4.399 3.960 0.000 0.000 0.296 255 G C -0.920 173.978 174.900 -0.004 0.000 1.369 255 G CA -0.740 44.356 45.100 -0.007 0.000 0.937 255 G HN 0.001 nan 8.290 nan 0.000 0.485 256 S N 0.065 115.758 115.700 -0.011 0.000 2.601 256 S HA 0.526 4.996 4.470 0.000 0.000 0.312 256 S C -0.526 174.070 174.600 -0.007 0.000 1.107 256 S CA -0.887 57.311 58.200 -0.004 0.000 1.129 256 S CB 0.889 64.086 63.200 -0.004 0.000 0.982 256 S HN 0.648 nan 8.310 nan 0.000 0.469 257 N N 3.982 122.685 118.700 0.004 0.000 2.640 257 N HA 0.149 4.889 4.740 0.000 0.000 0.262 257 N C 0.103 175.631 175.510 0.030 0.000 1.174 257 N CA -0.396 52.658 53.050 0.007 0.000 0.791 257 N CB 1.069 39.550 38.487 -0.011 0.000 1.279 257 N HN 0.518 nan 8.380 nan 0.000 0.535 258 L N 2.698 123.947 121.223 0.044 0.000 2.005 258 L HA 0.031 4.371 4.340 0.000 0.000 0.207 258 L C 2.067 178.979 176.870 0.070 0.000 1.072 258 L CA 1.957 56.842 54.840 0.074 0.000 0.744 258 L CB -0.552 41.570 42.059 0.106 0.000 0.895 258 L HN 0.445 nan 8.230 nan 0.000 0.433 259 S N -0.298 115.433 115.700 0.053 0.000 2.383 259 S HA -0.147 4.323 4.470 0.000 0.000 0.229 259 S C 1.856 176.476 174.600 0.034 0.000 1.030 259 S CA 1.123 59.346 58.200 0.038 0.000 1.002 259 S CB -0.898 62.319 63.200 0.027 0.000 0.829 259 S HN 0.711 nan 8.310 nan 0.000 0.467 260 G N 0.819 109.640 108.800 0.034 0.000 2.403 260 G HA2 -0.106 3.855 3.960 0.000 0.000 0.216 260 G HA3 -0.106 3.855 3.960 0.000 0.000 0.216 260 G C 1.375 176.299 174.900 0.041 0.000 1.154 260 G CA 0.767 45.889 45.100 0.037 0.000 0.784 260 G HN 0.447 nan 8.290 nan 0.000 0.538 261 V N 1.001 120.943 119.914 0.047 0.000 2.667 261 V HA -0.034 4.086 4.120 0.000 0.000 0.252 261 V C 2.790 178.916 176.094 0.053 0.000 1.065 261 V CA 0.962 63.293 62.300 0.052 0.000 1.083 261 V CB -0.287 31.573 31.823 0.062 0.000 0.692 261 V HN 0.331 nan 8.190 nan 0.000 0.468 262 L N 0.942 122.196 121.223 0.051 0.000 2.191 262 L HA -0.090 4.250 4.340 0.000 0.000 0.212 262 L C 2.017 178.902 176.870 0.025 0.000 1.103 262 L CA 1.573 56.436 54.840 0.039 0.000 0.769 262 L CB -0.523 41.550 42.059 0.024 0.000 0.908 262 L HN 0.500 nan 8.230 nan 0.000 0.438 263 S N -1.551 114.163 115.700 0.024 0.000 2.618 263 S HA 0.314 4.784 4.470 0.000 0.000 0.242 263 S C 0.072 174.682 174.600 0.016 0.000 0.972 263 S CA -0.601 57.610 58.200 0.017 0.000 1.004 263 S CB -0.243 62.967 63.200 0.016 0.000 0.778 263 S HN -0.008 nan 8.310 nan 0.000 0.459 264 V N 1.508 121.434 119.914 0.020 0.000 2.604 264 V HA 0.437 4.557 4.120 0.000 0.000 0.305 264 V C -0.492 175.607 176.094 0.008 0.000 1.043 264 V CA -1.017 61.291 62.300 0.013 0.000 0.888 264 V CB 1.871 33.705 31.823 0.019 0.000 0.995 264 V HN 0.215 nan 8.190 nan 0.000 0.429 265 K N 2.653 123.046 120.400 -0.012 0.000 2.368 265 K HA 0.581 4.901 4.320 0.000 0.000 0.282 265 K C 1.070 177.647 176.600 -0.038 0.000 1.035 265 K CA 0.835 57.105 56.287 -0.027 0.000 0.973 265 K CB 0.600 33.065 32.500 -0.058 0.000 0.957 265 K HN 1.048 nan 8.250 nan 0.000 0.474 266 G N 0.827 109.622 108.800 -0.009 0.000 2.254 266 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 266 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 266 G C -0.060 174.888 174.900 0.079 0.000 1.003 266 G CA -0.208 44.907 45.100 0.025 0.000 0.622 266 G HN 0.430 nan 8.290 nan 0.000 0.507 267 V N 2.086 122.039 119.914 0.065 0.000 2.521 267 V HA 0.374 4.494 4.120 0.000 0.000 0.286 267 V C 0.393 176.549 176.094 0.104 0.000 1.034 267 V CA 0.174 62.526 62.300 0.087 0.000 1.045 267 V CB 1.529 33.396 31.823 0.073 0.000 0.974 267 V HN 0.359 nan 8.190 nan 0.000 0.480 268 D N 4.856 125.336 120.400 0.134 0.000 2.374 268 D HA 0.174 4.814 4.640 0.000 0.000 0.240 268 D C 1.136 177.505 176.300 0.115 0.000 1.229 268 D CA -0.360 53.717 54.000 0.128 0.000 0.895 268 D CB 0.624 41.521 40.800 0.162 0.000 1.046 268 D HN 0.294 nan 8.370 nan 0.000 0.498 269 I N 2.805 123.431 120.570 0.094 0.000 2.264 269 I HA -0.241 3.929 4.170 0.000 0.000 0.248 269 I C 2.112 178.312 176.117 0.140 0.000 1.111 269 I CA 0.867 62.228 61.300 0.102 0.000 1.382 269 I CB -1.425 36.597 38.000 0.037 0.000 1.060 269 I HN 0.416 nan 8.210 nan 0.000 0.418 270 A N 0.246 123.118 122.820 0.086 0.000 2.168 270 A HA -0.099 4.221 4.320 0.000 0.000 0.215 270 A C 1.905 179.502 177.584 0.022 0.000 1.152 270 A CA 1.041 53.122 52.037 0.072 0.000 0.716 270 A CB -0.269 18.750 19.000 0.032 0.000 0.794 270 A HN 0.454 nan 8.150 nan 0.000 0.465 271 K N -0.608 119.775 120.400 -0.027 0.000 2.589 271 K HA 0.258 4.578 4.320 0.000 0.000 0.198 271 K C -0.766 175.739 176.600 -0.158 0.000 1.114 271 K CA -0.209 55.934 56.287 -0.240 0.000 1.070 271 K CB 1.402 33.554 32.500 -0.581 0.000 0.860 271 K HN 0.153 nan 8.250 nan 0.000 0.536 272 V N 2.283 122.215 119.914 0.029 0.000 2.599 272 V HA 0.012 4.132 4.120 0.000 0.000 0.300 272 V C 0.251 176.326 176.094 -0.032 0.000 1.034 272 V CA 0.408 62.752 62.300 0.072 0.000 1.115 272 V CB 0.734 32.644 31.823 0.145 0.000 0.934 272 V HN 0.234 nan 8.190 nan 0.000 0.485 273 E N 2.835 123.043 120.200 0.013 0.000 2.210 273 E HA 0.629 4.979 4.350 0.000 0.000 0.266 273 E C -1.096 175.494 176.600 -0.017 0.000 0.883 273 E CA -0.464 55.916 56.400 -0.032 0.000 0.761 273 E CB 1.782 31.495 29.700 0.021 0.000 1.156 273 E HN 0.787 nan 8.360 nan 0.000 0.412 274 T N 2.777 117.297 114.554 -0.057 0.000 2.933 274 T HA 0.139 4.489 4.350 0.000 0.000 0.305 274 T C 0.577 175.252 174.700 -0.041 0.000 1.092 274 T CA -0.948 61.130 62.100 -0.036 0.000 1.008 274 T CB 1.121 69.967 68.868 -0.036 0.000 1.102 274 T HN 0.601 nan 8.240 nan 0.000 0.469 275 N N 1.212 119.898 118.700 -0.023 0.000 2.446 275 N HA -0.043 4.697 4.740 0.000 0.000 0.179 275 N C 0.213 175.711 175.510 -0.021 0.000 1.054 275 N CA 0.203 53.240 53.050 -0.021 0.000 0.905 275 N CB -0.208 38.273 38.487 -0.011 0.000 0.973 275 N HN 0.436 nan 8.380 nan 0.000 0.448 276 N N 0.941 119.630 118.700 -0.018 0.000 2.399 276 N HA 0.164 4.904 4.740 0.000 0.000 0.259 276 N C -0.395 175.106 175.510 -0.015 0.000 1.160 276 N CA -0.415 52.627 53.050 -0.013 0.000 0.946 276 N CB 0.124 38.606 38.487 -0.008 0.000 1.156 276 N HN 0.080 nan 8.380 nan 0.000 0.489 277 I N 2.154 122.716 120.570 -0.012 0.000 3.418 277 I HA 0.283 4.453 4.170 0.000 0.000 0.279 277 I C 1.799 177.919 176.117 0.005 0.000 1.143 277 I CA -0.512 60.783 61.300 -0.007 0.000 0.983 277 I CB 0.259 38.257 38.000 -0.004 0.000 1.558 277 I HN 0.465 nan 8.210 nan 0.000 0.766 278 R N 0.110 120.619 120.500 0.014 0.000 3.997 278 R HA -0.259 4.081 4.340 0.000 0.000 0.431 278 R C 1.212 177.528 176.300 0.027 0.000 1.066 278 R CA 2.035 58.147 56.100 0.021 0.000 1.382 278 R CB -1.195 29.113 30.300 0.014 0.000 1.978 278 R HN 0.907 nan 8.270 nan 0.000 0.550 279 E N -0.954 119.263 120.200 0.028 0.000 2.332 279 E HA 0.122 4.472 4.350 0.000 0.000 0.202 279 E C 1.788 178.433 176.600 0.076 0.000 0.877 279 E CA 0.081 56.507 56.400 0.043 0.000 0.979 279 E CB 0.167 29.885 29.700 0.030 0.000 0.969 279 E HN 0.142 nan 8.360 nan 0.000 0.495 280 I N 2.094 122.695 120.570 0.052 0.000 2.286 280 I HA -0.212 3.958 4.170 0.000 0.000 0.248 280 I C 2.316 178.510 176.117 0.129 0.000 1.115 280 I CA 1.395 62.735 61.300 0.068 0.000 1.392 280 I CB -1.069 36.890 38.000 -0.068 0.000 1.065 280 I HN 0.304 nan 8.210 nan 0.000 0.418 281 E N 1.039 121.285 120.200 0.076 0.000 2.160 281 E HA -0.236 4.114 4.350 0.000 0.000 0.195 281 E C 1.941 178.590 176.600 0.083 0.000 0.991 281 E CA 1.276 57.721 56.400 0.074 0.000 0.810 281 E CB 0.203 29.931 29.700 0.048 0.000 0.742 281 E HN 0.558 nan 8.360 nan 0.000 0.466 282 E N -0.363 119.886 120.200 0.082 0.000 2.015 282 E HA -0.149 4.201 4.350 0.000 0.000 0.191 282 E C 2.192 178.833 176.600 0.068 0.000 0.991 282 E CA 1.447 57.886 56.400 0.065 0.000 0.802 282 E CB 0.121 29.853 29.700 0.054 0.000 0.759 282 E HN 0.110 nan 8.360 nan 0.000 0.447 283 V N 0.148 120.128 119.914 0.111 0.000 2.379 283 V HA -0.144 3.976 4.120 0.000 0.000 0.243 283 V C 1.790 177.864 176.094 -0.034 0.000 1.035 283 V CA 1.460 63.783 62.300 0.039 0.000 1.035 283 V CB -0.318 31.545 31.823 0.066 0.000 0.673 283 V HN 0.154 nan 8.190 nan 0.000 0.457 284 F N 0.018 119.969 119.950 0.001 0.000 2.262 284 F HA 0.511 5.038 4.527 0.000 0.000 0.292 284 F C 1.367 177.167 175.800 -0.001 0.000 1.081 284 F CA 1.160 59.160 58.000 -0.001 0.000 1.355 284 F CB 0.003 39.001 39.000 -0.004 0.000 1.069 284 F HN 0.312 nan 8.300 nan 0.000 0.506 285 G N -0.554 108.352 108.800 0.177 0.000 2.357 285 G HA2 0.035 3.995 3.960 0.000 0.000 0.289 285 G HA3 0.035 3.995 3.960 0.000 0.000 0.289 285 G C 0.042 174.988 174.900 0.076 0.000 1.302 285 G CA -0.347 44.810 45.100 0.095 0.000 0.936 285 G HN -0.160 nan 8.290 nan 0.000 0.513 286 I N 0.263 120.863 120.570 0.051 0.000 2.296 286 I HA 0.065 4.235 4.170 0.000 0.000 0.242 286 I C 2.464 178.601 176.117 0.033 0.000 1.087 286 I CA 1.322 62.644 61.300 0.038 0.000 1.393 286 I CB -1.080 36.936 38.000 0.027 0.000 1.093 286 I HN 0.557 nan 8.210 nan 0.000 0.421 287 E N 1.259 121.479 120.200 0.033 0.000 2.204 287 E HA -0.073 4.277 4.350 0.000 0.000 0.194 287 E C 2.214 178.832 176.600 0.030 0.000 0.989 287 E CA 1.102 57.518 56.400 0.026 0.000 0.824 287 E CB 0.050 29.765 29.700 0.024 0.000 0.756 287 E HN 0.433 nan 8.360 nan 0.000 0.477 288 A N 1.064 123.915 122.820 0.052 0.000 2.014 288 A HA 0.059 4.379 4.320 0.000 0.000 0.218 288 A C 2.284 179.876 177.584 0.013 0.000 1.163 288 A CA 1.369 53.438 52.037 0.054 0.000 0.652 288 A CB -0.147 18.945 19.000 0.153 0.000 0.808 288 A HN 0.226 nan 8.150 nan 0.000 0.449 289 A N -0.778 122.058 122.820 0.026 0.000 2.123 289 A HA 0.057 4.377 4.320 0.000 0.000 0.214 289 A C 2.130 179.716 177.584 0.002 0.000 1.152 289 A CA 1.007 53.050 52.037 0.010 0.000 0.728 289 A CB -0.356 18.659 19.000 0.025 0.000 0.814 289 A HN 0.492 nan 8.150 nan 0.000 0.464 290 R N -0.390 120.114 120.500 0.006 0.000 2.062 290 R HA -0.079 4.261 4.340 0.000 0.000 0.229 290 R C 2.016 178.312 176.300 -0.006 0.000 1.128 290 R CA 1.327 57.428 56.100 0.003 0.000 0.960 290 R CB -0.158 30.145 30.300 0.006 0.000 0.855 290 R HN 0.452 nan 8.270 nan 0.000 0.432 291 E N 0.787 120.980 120.200 -0.011 0.000 2.152 291 E HA -0.151 4.199 4.350 0.000 0.000 0.192 291 E C 1.879 178.459 176.600 -0.033 0.000 0.983 291 E CA 0.518 56.906 56.400 -0.020 0.000 0.818 291 E CB 0.008 29.695 29.700 -0.021 0.000 0.758 291 E HN 0.331 nan 8.360 nan 0.000 0.467 292 I N 1.138 121.682 120.570 -0.044 0.000 2.286 292 I HA -0.239 3.931 4.170 0.000 0.000 0.245 292 I C 2.033 178.130 176.117 -0.033 0.000 1.104 292 I CA 0.685 61.952 61.300 -0.054 0.000 1.397 292 I CB -0.358 37.593 38.000 -0.081 0.000 1.072 292 I HN 0.039 nan 8.210 nan 0.000 0.417 293 I N 1.351 121.909 120.570 -0.021 0.000 2.118 293 I HA -0.336 3.834 4.170 0.000 0.000 0.241 293 I C 2.679 178.792 176.117 -0.007 0.000 1.070 293 I CA 1.780 63.074 61.300 -0.010 0.000 1.327 293 I CB -1.040 36.959 38.000 -0.002 0.000 1.034 293 I HN 0.202 nan 8.210 nan 0.000 0.405 294 I N 0.271 120.837 120.570 -0.008 0.000 2.163 294 I HA -0.317 3.853 4.170 0.000 0.000 0.243 294 I C 2.748 178.860 176.117 -0.008 0.000 1.085 294 I CA 1.400 62.697 61.300 -0.005 0.000 1.347 294 I CB -0.469 37.527 38.000 -0.007 0.000 1.044 294 I HN 0.131 nan 8.210 nan 0.000 0.408 295 R N 0.601 121.092 120.500 -0.016 0.000 2.152 295 R HA -0.180 4.160 4.340 0.000 0.000 0.232 295 R C 2.000 178.291 176.300 -0.014 0.000 1.117 295 R CA 1.282 57.371 56.100 -0.018 0.000 0.981 295 R CB -0.021 30.261 30.300 -0.029 0.000 0.870 295 R HN 0.221 nan 8.270 nan 0.000 0.451 296 E N -0.826 119.366 120.200 -0.014 0.000 2.415 296 E HA 0.103 4.453 4.350 0.000 0.000 0.197 296 E C 1.327 177.926 176.600 -0.003 0.000 1.007 296 E CA 0.234 56.628 56.400 -0.010 0.000 0.890 296 E CB 0.225 29.916 29.700 -0.014 0.000 0.891 296 E HN 0.194 nan 8.360 nan 0.000 0.496 297 I N 0.083 120.653 120.570 -0.000 0.000 2.193 297 I HA -0.161 4.009 4.170 0.000 0.000 0.240 297 I C 1.849 177.971 176.117 0.007 0.000 1.084 297 I CA 0.930 62.233 61.300 0.005 0.000 1.365 297 I CB -0.826 37.180 38.000 0.010 0.000 1.064 297 I HN 0.048 nan 8.210 nan 0.000 0.410 298 S N 0.541 116.244 115.700 0.005 0.000 2.400 298 S HA -0.209 4.261 4.470 0.000 0.000 0.232 298 S C 1.966 176.569 174.600 0.005 0.000 1.025 298 S CA 1.216 59.420 58.200 0.006 0.000 0.993 298 S CB -0.244 62.958 63.200 0.003 0.000 0.808 298 S HN 0.342 nan 8.310 nan 0.000 0.478 299 K N 0.799 121.200 120.400 0.002 0.000 2.211 299 K HA -0.037 4.283 4.320 0.000 0.000 0.203 299 K C 1.752 178.354 176.600 0.003 0.000 1.050 299 K CA 0.785 57.072 56.287 0.001 0.000 0.945 299 K CB -0.028 32.471 32.500 -0.001 0.000 0.732 299 K HN 0.176 nan 8.250 nan 0.000 0.451 300 V N 0.933 120.849 119.914 0.004 0.000 2.256 300 V HA -0.206 3.914 4.120 0.000 0.000 0.240 300 V C 2.068 178.166 176.094 0.007 0.000 1.036 300 V CA 1.386 63.689 62.300 0.005 0.000 1.008 300 V CB -0.302 31.524 31.823 0.005 0.000 0.648 300 V HN 0.207 nan 8.190 nan 0.000 0.453 301 L N 0.647 121.876 121.223 0.009 0.000 2.131 301 L HA -0.082 4.258 4.340 0.000 0.000 0.210 301 L C 2.599 179.474 176.870 0.010 0.000 1.092 301 L CA 1.851 56.697 54.840 0.010 0.000 0.759 301 L CB -0.987 41.080 42.059 0.014 0.000 0.903 301 L HN 0.304 nan 8.230 nan 0.000 0.435 302 A N -0.638 122.187 122.820 0.009 0.000 1.930 302 A HA -0.190 4.130 4.320 0.000 0.000 0.217 302 A C 2.057 179.645 177.584 0.007 0.000 1.175 302 A CA 1.481 53.523 52.037 0.008 0.000 0.627 302 A CB -0.350 18.654 19.000 0.007 0.000 0.815 302 A HN 0.427 nan 8.150 nan 0.000 0.443 303 E N -0.864 119.339 120.200 0.006 0.000 2.411 303 E HA 0.123 4.473 4.350 0.000 0.000 0.204 303 E C 0.898 177.501 176.600 0.005 0.000 1.059 303 E CA -0.177 56.226 56.400 0.005 0.000 1.112 303 E CB 0.117 29.820 29.700 0.005 0.000 1.168 303 E HN 0.460 nan 8.360 nan 0.000 0.445 304 Q N -0.565 119.238 119.800 0.006 0.000 2.245 304 Q HA 0.185 4.525 4.340 0.000 0.000 0.236 304 Q C 0.247 176.251 176.000 0.006 0.000 0.842 304 Q CA 0.502 56.309 55.803 0.005 0.000 0.945 304 Q CB 1.776 30.517 28.738 0.006 0.000 1.122 304 Q HN 0.374 nan 8.270 nan 0.000 0.506 305 G N 1.776 110.579 108.800 0.006 0.000 2.862 305 G HA2 -0.173 3.787 3.960 0.000 0.000 0.686 305 G HA3 -0.173 3.787 3.960 0.000 0.000 0.686 305 G C -0.447 174.457 174.900 0.007 0.000 1.134 305 G CA -0.197 44.907 45.100 0.006 0.000 0.791 305 G HN 0.527 nan 8.290 nan 0.000 0.592 306 L N -0.007 121.221 121.223 0.008 0.000 2.629 306 L HA -0.092 4.248 4.340 0.000 0.000 0.595 306 L C -0.818 176.060 176.870 0.013 0.000 1.000 306 L CA 0.627 55.473 54.840 0.010 0.000 1.304 306 L CB -0.245 41.819 42.059 0.008 0.000 1.841 306 L HN 0.953 nan 8.230 nan 0.000 0.901 307 D N 3.227 123.637 120.400 0.017 0.000 2.181 307 D HA 0.557 5.197 4.640 0.000 0.000 0.248 307 D C -0.425 175.896 176.300 0.035 0.000 1.020 307 D CA 0.006 54.020 54.000 0.023 0.000 0.891 307 D CB 2.496 43.308 40.800 0.021 0.000 1.187 307 D HN 0.385 nan 8.370 nan 0.000 0.443 308 V N 1.884 121.827 119.914 0.047 0.000 2.716 308 V HA 0.169 4.289 4.120 0.000 0.000 0.304 308 V C -0.248 175.910 176.094 0.107 0.000 1.053 308 V CA -0.560 61.793 62.300 0.088 0.000 0.984 308 V CB 1.971 33.845 31.823 0.085 0.000 1.021 308 V HN 0.484 nan 8.190 nan 0.000 0.467 309 D N 4.222 124.723 120.400 0.168 0.000 2.382 309 D HA 0.097 4.737 4.640 0.000 0.000 0.245 309 D C 1.056 177.357 176.300 0.002 0.000 1.120 309 D CA 0.007 54.037 54.000 0.049 0.000 0.890 309 D CB 1.098 41.870 40.800 -0.048 0.000 1.201 309 D HN 0.513 nan 8.370 nan 0.000 0.433 310 M N 2.856 122.437 119.600 -0.032 0.000 2.143 310 M HA -0.229 4.252 4.480 0.000 0.000 0.258 310 M C 1.809 178.060 176.300 -0.081 0.000 1.071 310 M CA 1.467 56.745 55.300 -0.037 0.000 1.088 310 M CB -0.507 32.072 32.600 -0.035 0.000 1.360 310 M HN 0.420 nan 8.290 nan 0.000 0.404 311 R N -0.371 120.020 120.500 -0.182 0.000 2.113 311 R HA -0.189 4.151 4.340 0.000 0.000 0.244 311 R C 1.838 178.003 176.300 -0.225 0.000 1.142 311 R CA 2.139 58.088 56.100 -0.252 0.000 0.953 311 R CB -0.925 29.140 30.300 -0.392 0.000 0.860 311 R HN 0.602 nan 8.270 nan 0.000 0.438 312 H N -1.360 117.708 119.070 -0.004 0.000 2.372 312 H HA 0.082 4.638 4.556 0.000 0.000 0.301 312 H C 1.977 177.302 175.328 -0.005 0.000 1.065 312 H CA 1.333 57.378 56.048 -0.005 0.000 1.364 312 H CB -0.067 29.693 29.762 -0.004 0.000 1.406 312 H HN 0.113 nan 8.280 nan 0.000 0.521 313 I N 0.757 121.387 120.570 0.100 0.000 2.208 313 I HA -0.274 3.896 4.170 0.000 0.000 0.245 313 I C 1.893 178.027 176.117 0.027 0.000 1.097 313 I CA 1.170 62.502 61.300 0.054 0.000 1.363 313 I CB -0.269 37.752 38.000 0.035 0.000 1.051 313 I HN 0.227 nan 8.210 nan 0.000 0.413 314 L N -0.032 121.196 121.223 0.009 0.000 2.083 314 L HA -0.241 4.099 4.340 0.000 0.000 0.209 314 L C 2.552 179.426 176.870 0.006 0.000 1.083 314 L CA 1.263 56.103 54.840 -0.001 0.000 0.752 314 L CB -0.480 41.569 42.059 -0.017 0.000 0.899 314 L HN 0.339 nan 8.230 nan 0.000 0.433 315 L N -0.569 120.664 121.223 0.016 0.000 2.005 315 L HA -0.195 4.145 4.340 0.000 0.000 0.207 315 L C 2.583 179.465 176.870 0.020 0.000 1.072 315 L CA 1.184 56.036 54.840 0.020 0.000 0.744 315 L CB -0.103 41.978 42.059 0.038 0.000 0.895 315 L HN 0.029 nan 8.230 nan 0.000 0.433 316 V N 0.348 120.279 119.914 0.029 0.000 2.324 316 V HA -0.355 3.765 4.120 0.000 0.000 0.250 316 V C 2.734 178.835 176.094 0.013 0.000 1.060 316 V CA 1.967 64.279 62.300 0.020 0.000 1.042 316 V CB -1.113 30.726 31.823 0.025 0.000 0.650 316 V HN 0.588 nan 8.190 nan 0.000 0.450 317 A N -1.049 121.778 122.820 0.013 0.000 1.968 317 A HA -0.217 4.104 4.320 0.000 0.000 0.217 317 A C 2.144 179.733 177.584 0.007 0.000 1.169 317 A CA 1.626 53.669 52.037 0.009 0.000 0.638 317 A CB -0.466 18.538 19.000 0.007 0.000 0.812 317 A HN 0.536 nan 8.150 nan 0.000 0.446 318 D N -0.213 120.190 120.400 0.006 0.000 2.183 318 D HA -0.068 4.572 4.640 0.000 0.000 0.203 318 D C 1.954 178.255 176.300 0.002 0.000 0.969 318 D CA 1.244 55.246 54.000 0.003 0.000 0.842 318 D CB 0.183 40.984 40.800 0.002 0.000 0.957 318 D HN 0.220 nan 8.370 nan 0.000 0.484 319 V N 0.839 120.753 119.914 0.001 0.000 2.515 319 V HA -0.200 3.920 4.120 0.000 0.000 0.250 319 V C 2.579 178.671 176.094 -0.003 0.000 1.058 319 V CA 1.078 63.375 62.300 -0.004 0.000 1.064 319 V CB -0.357 31.461 31.823 -0.009 0.000 0.675 319 V HN 0.204 nan 8.190 nan 0.000 0.461 320 M N 0.662 120.264 119.600 0.004 0.000 2.156 320 M HA -0.114 4.366 4.480 0.000 0.000 0.264 320 M C 2.310 178.618 176.300 0.013 0.000 1.067 320 M CA 2.133 57.440 55.300 0.011 0.000 1.131 320 M CB -0.476 32.134 32.600 0.016 0.000 1.368 320 M HN 0.622 nan 8.290 nan 0.000 0.416 321 T N -1.992 112.568 114.554 0.010 0.000 3.054 321 T HA 0.030 4.380 4.350 0.000 0.000 0.259 321 T C 1.007 175.712 174.700 0.009 0.000 1.092 321 T CA -0.211 61.896 62.100 0.012 0.000 1.121 321 T CB -0.261 68.614 68.868 0.011 0.000 0.912 321 T HN 0.310 nan 8.240 nan 0.000 0.489 322 R N 1.999 122.501 120.500 0.004 0.000 2.640 322 R HA 0.102 4.442 4.340 0.000 0.000 0.270 322 R C -0.632 175.667 176.300 -0.001 0.000 1.024 322 R CA 1.092 57.192 56.100 0.000 0.000 1.085 322 R CB -0.587 29.711 30.300 -0.004 0.000 0.963 322 R HN 0.322 nan 8.270 nan 0.000 0.426 323 T N 2.782 117.335 114.554 -0.001 0.000 3.875 323 T HA -0.141 4.209 4.350 0.000 0.000 0.381 323 T C 0.936 175.638 174.700 0.003 0.000 0.760 323 T CA 0.630 62.728 62.100 -0.003 0.000 2.040 323 T CB -1.868 66.993 68.868 -0.012 0.000 1.778 323 T HN 1.190 nan 8.240 nan 0.000 0.822 324 G N 0.422 109.227 108.800 0.007 0.000 3.609 324 G HA2 -0.415 3.545 3.960 0.000 0.000 0.370 324 G HA3 -0.415 3.545 3.960 0.000 0.000 0.370 324 G C 0.654 175.566 174.900 0.020 0.000 1.603 324 G CA 0.601 45.709 45.100 0.013 0.000 1.576 324 G HN 1.628 nan 8.290 nan 0.000 0.800 325 V N 1.765 121.692 119.914 0.022 0.000 2.557 325 V HA 0.270 4.390 4.120 0.000 0.000 0.301 325 V C 1.375 177.492 176.094 0.038 0.000 1.026 325 V CA 0.428 62.749 62.300 0.035 0.000 1.137 325 V CB 1.308 33.158 31.823 0.044 0.000 0.917 325 V HN 0.887 nan 8.190 nan 0.000 0.484 326 V N 8.262 128.202 119.914 0.044 0.000 2.393 326 V HA 0.157 4.277 4.120 0.000 0.000 0.257 326 V C 0.976 177.113 176.094 0.072 0.000 1.040 326 V CA -0.279 62.048 62.300 0.045 0.000 1.097 326 V CB -0.361 31.483 31.823 0.036 0.000 1.101 326 V HN 0.954 nan 8.190 nan 0.000 0.479 327 R N 4.787 125.327 120.500 0.066 0.000 2.459 327 R HA 0.395 4.735 4.340 0.000 0.000 0.281 327 R C -0.040 176.336 176.300 0.128 0.000 1.050 327 R CA -0.712 55.450 56.100 0.103 0.000 1.055 327 R CB 1.092 31.396 30.300 0.007 0.000 1.045 327 R HN 0.753 nan 8.270 nan 0.000 0.495 328 Q N 1.805 121.766 119.800 0.267 0.000 2.300 328 Q HA -0.041 4.299 4.340 0.000 0.000 0.280 328 Q C 0.632 176.700 176.000 0.114 0.000 1.033 328 Q CA -0.131 55.793 55.803 0.201 0.000 0.903 328 Q CB 0.851 29.753 28.738 0.274 0.000 1.195 328 Q HN 0.769 nan 8.270 nan 0.000 0.386 329 I N 4.010 124.618 120.570 0.063 0.000 2.530 329 I HA -0.120 4.050 4.170 0.000 0.000 0.257 329 I C 1.038 177.151 176.117 -0.007 0.000 1.179 329 I CA 1.646 62.955 61.300 0.016 0.000 1.440 329 I CB -0.296 37.709 38.000 0.007 0.000 1.087 329 I HN 0.767 nan 8.210 nan 0.000 0.440 330 G N -0.341 108.494 108.800 0.057 0.000 2.714 330 G HA2 0.117 4.077 3.960 0.000 0.000 0.197 330 G HA3 0.117 4.077 3.960 0.000 0.000 0.197 330 G C 0.997 175.973 174.900 0.126 0.000 1.449 330 G CA -0.037 45.120 45.100 0.096 0.000 1.065 330 G HN 0.248 nan 8.290 nan 0.000 0.575 331 R N -0.110 120.561 120.500 0.285 0.000 2.293 331 R HA -0.090 4.250 4.340 0.000 0.000 0.219 331 R C 1.628 178.051 176.300 0.206 0.000 1.091 331 R CA 1.457 57.737 56.100 0.299 0.000 1.004 331 R CB -1.176 29.346 30.300 0.369 0.000 0.865 331 R HN 0.786 nan 8.270 nan 0.000 0.469 332 H N 0.489 119.616 119.070 0.095 0.000 2.268 332 H HA 0.007 4.563 4.556 0.000 0.000 0.304 332 H C 1.431 176.786 175.328 0.045 0.000 1.064 332 H CA 1.958 58.043 56.048 0.061 0.000 1.316 332 H CB 0.090 29.880 29.762 0.047 0.000 1.386 332 H HN 0.283 nan 8.280 nan 0.000 0.496 333 G N 0.142 108.854 108.800 -0.147 0.000 2.687 333 G HA2 0.045 4.005 3.960 0.000 0.000 0.222 333 G HA3 0.045 4.005 3.960 0.000 0.000 0.222 333 G C 1.715 176.558 174.900 -0.094 0.000 1.445 333 G CA 0.492 45.461 45.100 -0.219 0.000 0.836 333 G HN 0.290 nan 8.290 nan 0.000 0.598 334 V N 0.735 120.620 119.914 -0.048 0.000 2.216 334 V HA -0.126 3.994 4.120 0.000 0.000 0.243 334 V C 2.943 178.985 176.094 -0.087 0.000 1.044 334 V CA 2.442 64.707 62.300 -0.058 0.000 0.995 334 V CB -0.751 31.043 31.823 -0.049 0.000 0.633 334 V HN 0.448 nan 8.190 nan 0.000 0.446 335 T N -0.379 114.094 114.554 -0.136 0.000 3.163 335 T HA 0.031 4.381 4.350 0.000 0.000 0.260 335 T C 1.165 175.793 174.700 -0.120 0.000 1.156 335 T CA 0.934 62.908 62.100 -0.210 0.000 1.072 335 T CB -0.461 68.114 68.868 -0.488 0.000 0.937 335 T HN 0.558 nan 8.240 nan 0.000 0.528 336 G N 1.297 110.069 108.800 -0.046 0.000 3.820 336 G HA2 0.321 4.281 3.960 0.000 0.000 0.293 336 G HA3 0.321 4.281 3.960 0.000 0.000 0.293 336 G C 0.178 175.077 174.900 -0.001 0.000 1.152 336 G CA -0.537 44.577 45.100 0.023 0.000 0.921 336 G HN 0.703 nan 8.290 nan 0.000 0.544 337 E N -0.385 119.802 120.200 -0.023 0.000 2.961 337 E HA 0.326 4.676 4.350 0.000 0.000 0.254 337 E C 0.122 176.720 176.600 -0.003 0.000 1.192 337 E CA -0.960 55.427 56.400 -0.021 0.000 1.069 337 E CB 0.408 30.088 29.700 -0.034 0.000 1.338 337 E HN -0.015 nan 8.360 nan 0.000 0.596 338 K N 1.917 122.313 120.400 -0.007 0.000 2.449 338 K HA 0.126 4.447 4.320 0.000 0.000 0.237 338 K C -0.972 175.622 176.600 -0.010 0.000 1.265 338 K CA -0.035 56.251 56.287 -0.002 0.000 1.193 338 K CB -0.839 31.658 32.500 -0.005 0.000 1.515 338 K HN 0.283 nan 8.250 nan 0.000 0.259 339 N N 0.678 119.371 118.700 -0.012 0.000 2.385 339 N HA -0.001 4.740 4.740 0.000 0.000 0.291 339 N C -0.331 175.164 175.510 -0.025 0.000 1.298 339 N CA -0.526 52.511 53.050 -0.022 0.000 0.955 339 N CB 0.208 38.674 38.487 -0.035 0.000 1.096 339 N HN 0.404 nan 8.380 nan 0.000 0.543 340 S N -0.619 115.062 115.700 -0.031 0.000 2.584 340 S HA 0.158 4.628 4.470 0.000 0.000 0.273 340 S C 1.366 175.936 174.600 -0.050 0.000 1.311 340 S CA -0.792 57.376 58.200 -0.054 0.000 1.034 340 S CB 0.347 63.515 63.200 -0.054 0.000 0.939 340 S HN 0.376 nan 8.310 nan 0.000 0.513 341 V N 4.193 124.074 119.914 -0.055 0.000 2.626 341 V HA -0.041 4.079 4.120 0.000 0.000 0.252 341 V C 1.798 177.868 176.094 -0.040 0.000 1.067 341 V CA 1.292 63.574 62.300 -0.030 0.000 1.081 341 V CB -1.070 30.752 31.823 -0.002 0.000 0.686 341 V HN 0.742 nan 8.190 nan 0.000 0.468 342 L N 1.228 122.429 121.223 -0.037 0.000 2.109 342 L HA 0.134 4.474 4.340 0.000 0.000 0.207 342 L C 2.843 179.719 176.870 0.011 0.000 1.086 342 L CA 1.978 56.819 54.840 0.003 0.000 0.760 342 L CB -0.985 41.101 42.059 0.046 0.000 0.910 342 L HN 0.335 nan 8.230 nan 0.000 0.437 343 A N -0.493 122.328 122.820 0.001 0.000 1.930 343 A HA -0.106 4.214 4.320 0.000 0.000 0.215 343 A C 2.392 179.967 177.584 -0.015 0.000 1.176 343 A CA 1.029 53.071 52.037 0.007 0.000 0.632 343 A CB -0.353 18.649 19.000 0.003 0.000 0.819 343 A HN 0.288 nan 8.150 nan 0.000 0.445 344 R N -0.729 119.712 120.500 -0.097 0.000 2.307 344 R HA 0.167 4.507 4.340 0.000 0.000 0.199 344 R C 1.859 177.965 176.300 -0.324 0.000 1.000 344 R CA 0.685 56.640 56.100 -0.241 0.000 1.023 344 R CB -0.102 29.925 30.300 -0.455 0.000 0.908 344 R HN 0.507 nan 8.270 nan 0.000 0.473 345 A N -0.034 122.700 122.820 -0.144 0.000 2.063 345 A HA 0.218 4.539 4.320 0.000 0.000 0.211 345 A C 2.060 179.637 177.584 -0.011 0.000 1.177 345 A CA 0.750 52.750 52.037 -0.062 0.000 0.759 345 A CB -0.022 18.973 19.000 -0.008 0.000 0.857 345 A HN 0.300 nan 8.150 nan 0.000 0.468 346 A N -0.296 122.535 122.820 0.019 0.000 1.854 346 A HA 0.225 4.545 4.320 0.000 0.000 0.214 346 A C 0.923 178.546 177.584 0.064 0.000 1.192 346 A CA 0.566 52.628 52.037 0.042 0.000 0.611 346 A CB -0.656 18.379 19.000 0.058 0.000 0.832 346 A HN 0.580 nan 8.150 nan 0.000 0.442 347 F N 0.345 120.270 119.950 -0.042 0.000 2.459 347 F HA 0.325 4.852 4.527 0.000 0.000 0.346 347 F C 1.174 176.952 175.800 -0.036 0.000 1.128 347 F CA 0.561 58.540 58.000 -0.034 0.000 1.268 347 F CB 0.404 39.381 39.000 -0.038 0.000 1.161 347 F HN 0.631 nan 8.300 nan 0.000 0.583 348 E N 2.503 122.130 120.200 -0.956 0.000 3.680 348 E HA -0.293 4.057 4.350 0.000 0.000 0.309 348 E C 0.455 176.919 176.600 -0.226 0.000 0.793 348 E CA 0.718 56.777 56.400 -0.570 0.000 1.083 348 E CB -0.879 28.642 29.700 -0.299 0.000 1.548 348 E HN 0.697 nan 8.360 nan 0.000 0.456 349 V N 0.834 120.650 119.914 -0.163 0.000 5.571 349 V HA -0.298 3.822 4.120 0.000 0.000 0.179 349 V C -0.030 176.041 176.094 -0.038 0.000 0.722 349 V CA 2.395 64.651 62.300 -0.073 0.000 0.545 349 V CB -1.095 30.688 31.823 -0.068 0.000 0.179 349 V HN 0.429 nan 8.190 nan 0.000 0.421 350 T N 2.044 116.595 114.554 -0.006 0.000 2.910 350 T HA 0.674 5.024 4.350 0.000 0.000 0.287 350 T C 0.499 175.227 174.700 0.047 0.000 1.050 350 T CA 0.020 62.138 62.100 0.030 0.000 1.011 350 T CB 1.995 70.912 68.868 0.083 0.000 1.195 350 T HN 0.201 nan 8.240 nan 0.000 0.540 351 V N 1.858 121.800 119.914 0.046 0.000 3.612 351 V HA 0.207 4.327 4.120 0.000 0.000 0.268 351 V C 2.165 178.289 176.094 0.050 0.000 1.365 351 V CA 0.052 62.378 62.300 0.044 0.000 1.044 351 V CB -0.045 31.792 31.823 0.023 0.000 0.820 351 V HN 0.778 nan 8.190 nan 0.000 0.444 352 K N -0.086 120.342 120.400 0.046 0.000 2.103 352 K HA -0.171 4.149 4.320 0.000 0.000 0.207 352 K C 2.120 178.716 176.600 -0.005 0.000 1.048 352 K CA 1.605 57.897 56.287 0.008 0.000 0.930 352 K CB -0.226 32.264 32.500 -0.016 0.000 0.716 352 K HN 0.519 nan 8.250 nan 0.000 0.444 353 H N 0.752 119.827 119.070 0.008 0.000 2.299 353 H HA -0.037 4.519 4.556 0.000 0.000 0.302 353 H C 2.243 177.574 175.328 0.004 0.000 1.078 353 H CA 1.466 57.521 56.048 0.011 0.000 1.323 353 H CB -0.118 29.657 29.762 0.021 0.000 1.381 353 H HN 0.093 nan 8.280 nan 0.000 0.498 354 L N 0.563 121.871 121.223 0.141 0.000 2.187 354 L HA -0.199 4.142 4.340 0.000 0.000 0.213 354 L C 2.613 179.507 176.870 0.039 0.000 1.100 354 L CA 0.588 55.471 54.840 0.073 0.000 0.765 354 L CB -0.307 41.783 42.059 0.052 0.000 0.904 354 L HN 0.162 nan 8.230 nan 0.000 0.437 355 L N -0.762 120.478 121.223 0.029 0.000 2.044 355 L HA -0.196 4.144 4.340 0.000 0.000 0.205 355 L C 2.051 178.921 176.870 0.000 0.000 1.075 355 L CA 1.176 56.022 54.840 0.009 0.000 0.747 355 L CB -0.550 41.510 42.059 0.002 0.000 0.903 355 L HN 0.184 nan 8.230 nan 0.000 0.435 356 D N 0.237 120.631 120.400 -0.009 0.000 2.178 356 D HA -0.134 4.506 4.640 0.000 0.000 0.202 356 D C 2.217 178.515 176.300 -0.003 0.000 0.974 356 D CA 1.244 55.232 54.000 -0.021 0.000 0.841 356 D CB -0.100 40.666 40.800 -0.058 0.000 0.953 356 D HN 0.298 nan 8.370 nan 0.000 0.478 357 A N 0.647 123.477 122.820 0.017 0.000 1.933 357 A HA -0.011 4.309 4.320 0.000 0.000 0.218 357 A C 2.229 179.814 177.584 0.003 0.000 1.175 357 A CA 1.963 54.012 52.037 0.019 0.000 0.628 357 A CB -0.626 18.394 19.000 0.034 0.000 0.814 357 A HN 0.248 nan 8.150 nan 0.000 0.444 358 A N -0.428 122.394 122.820 0.003 0.000 1.898 358 A HA 0.342 4.662 4.320 0.000 0.000 0.214 358 A C 2.483 180.064 177.584 -0.004 0.000 1.183 358 A CA 1.617 53.653 52.037 -0.002 0.000 0.622 358 A CB -0.936 18.065 19.000 0.001 0.000 0.824 358 A HN 0.911 nan 8.150 nan 0.000 0.444 359 A N -0.039 122.778 122.820 -0.005 0.000 1.858 359 A HA -0.132 4.188 4.320 0.000 0.000 0.216 359 A C 2.162 179.741 177.584 -0.008 0.000 1.190 359 A CA 1.359 53.392 52.037 -0.007 0.000 0.617 359 A CB -0.481 18.513 19.000 -0.010 0.000 0.827 359 A HN 0.370 nan 8.150 nan 0.000 0.443 360 R N -0.792 119.703 120.500 -0.009 0.000 2.189 360 R HA -0.001 4.339 4.340 0.000 0.000 0.223 360 R C 0.979 177.274 176.300 -0.009 0.000 1.092 360 R CA 0.781 56.875 56.100 -0.009 0.000 0.989 360 R CB -1.006 29.288 30.300 -0.009 0.000 0.876 360 R HN 0.989 nan 8.270 nan 0.000 0.457 361 G N 2.591 111.386 108.800 -0.009 0.000 2.623 361 G HA2 -0.209 3.751 3.960 0.000 0.000 0.281 361 G HA3 -0.209 3.751 3.960 0.000 0.000 0.281 361 G C -1.271 173.620 174.900 -0.015 0.000 1.087 361 G CA -0.178 44.915 45.100 -0.011 0.000 1.244 361 G HN 0.227 nan 8.290 nan 0.000 0.544 362 D N 0.128 120.517 120.400 -0.018 0.000 2.380 362 D HA 0.404 5.044 4.640 0.000 0.000 0.230 362 D C 0.735 177.010 176.300 -0.041 0.000 1.154 362 D CA -0.189 53.795 54.000 -0.026 0.000 0.859 362 D CB 1.471 42.257 40.800 -0.023 0.000 1.045 362 D HN 0.193 nan 8.370 nan 0.000 0.495 363 V N 3.341 123.230 119.914 -0.042 0.000 2.229 363 V HA 0.103 4.223 4.120 0.000 0.000 0.245 363 V C 0.359 176.407 176.094 -0.077 0.000 1.243 363 V CA -0.249 62.020 62.300 -0.052 0.000 1.176 363 V CB -0.100 31.701 31.823 -0.036 0.000 1.323 363 V HN 0.403 nan 8.190 nan 0.000 0.499 364 E N 3.220 123.349 120.200 -0.118 0.000 2.174 364 E HA 0.298 4.648 4.350 0.000 0.000 0.282 364 E C 0.509 176.937 176.600 -0.286 0.000 0.992 364 E CA -0.198 56.100 56.400 -0.171 0.000 0.803 364 E CB 0.977 30.572 29.700 -0.176 0.000 1.090 364 E HN 0.580 nan 8.360 nan 0.000 0.396 365 E N 2.945 123.006 120.200 -0.231 0.000 3.994 365 E HA 0.102 4.452 4.350 0.000 0.000 0.569 365 E C -0.029 176.262 176.600 -0.516 0.000 0.320 365 E CA 0.393 56.654 56.400 -0.231 0.000 3.540 365 E CB 0.114 29.793 29.700 -0.035 0.000 2.366 365 E HN 0.623 nan 8.360 nan 0.000 0.353 366 F N -1.217 118.733 119.950 0.000 0.000 1.901 366 F HA 0.125 4.652 4.527 0.000 0.000 0.239 366 F C 1.280 177.087 175.800 0.012 0.000 1.133 366 F CA -0.256 57.749 58.000 0.008 0.000 1.271 366 F CB 0.141 39.150 39.000 0.015 0.000 1.652 366 F HN 0.149 nan 8.300 nan 0.000 0.543 367 K N -0.198 120.338 120.400 0.228 0.000 9.127 367 K HA -0.210 4.110 4.320 0.000 0.000 0.501 367 K C 0.892 177.554 176.600 0.103 0.000 0.371 367 K CA 1.444 57.804 56.287 0.123 0.000 1.951 367 K CB -2.304 30.237 32.500 0.069 0.000 0.721 367 K HN 0.537 nan 8.250 nan 0.000 1.023 368 G N 0.560 109.421 108.800 0.103 0.000 2.580 368 G HA2 0.387 4.347 3.960 0.000 0.000 0.278 368 G HA3 0.387 4.347 3.960 0.000 0.000 0.278 368 G C 1.381 176.327 174.900 0.077 0.000 1.212 368 G CA 0.187 45.329 45.100 0.070 0.000 0.939 368 G HN 0.227 nan 8.290 nan 0.000 0.513 369 V N -1.238 118.703 119.914 0.044 0.000 2.407 369 V HA -0.085 4.035 4.120 0.000 0.000 0.245 369 V C 2.708 178.826 176.094 0.040 0.000 1.041 369 V CA 1.523 63.843 62.300 0.032 0.000 1.040 369 V CB -1.085 30.745 31.823 0.012 0.000 0.671 369 V HN 0.381 nan 8.190 nan 0.000 0.455 370 V N 1.450 121.390 119.914 0.043 0.000 2.332 370 V HA -0.263 3.858 4.120 0.000 0.000 0.248 370 V C 2.758 178.897 176.094 0.075 0.000 1.055 370 V CA 2.592 64.920 62.300 0.047 0.000 1.038 370 V CB -1.044 30.803 31.823 0.040 0.000 0.651 370 V HN 0.592 nan 8.190 nan 0.000 0.450 371 E N 0.372 120.644 120.200 0.121 0.000 2.072 371 E HA -0.128 4.222 4.350 0.000 0.000 0.190 371 E C 2.076 178.782 176.600 0.176 0.000 0.982 371 E CA 1.013 57.546 56.400 0.221 0.000 0.803 371 E CB -0.444 29.472 29.700 0.361 0.000 0.755 371 E HN 0.497 nan 8.360 nan 0.000 0.453 372 N N 0.420 119.177 118.700 0.094 0.000 2.289 372 N HA -0.080 4.660 4.740 0.000 0.000 0.184 372 N C 1.671 177.160 175.510 -0.035 0.000 1.016 372 N CA 0.853 53.878 53.050 -0.041 0.000 0.872 372 N CB 0.011 38.499 38.487 0.003 0.000 0.973 372 N HN 0.251 nan 8.380 nan 0.000 0.433 373 I N 0.405 120.976 120.570 0.002 0.000 2.333 373 I HA -0.119 4.051 4.170 0.000 0.000 0.246 373 I C 1.949 178.071 176.117 0.008 0.000 1.106 373 I CA 0.610 61.909 61.300 -0.001 0.000 1.411 373 I CB -0.098 37.906 38.000 0.007 0.000 1.082 373 I HN -0.024 nan 8.210 nan 0.000 0.420 374 I N 0.388 120.978 120.570 0.034 0.000 2.286 374 I HA -0.266 3.904 4.170 0.000 0.000 0.248 374 I C 2.382 178.521 176.117 0.038 0.000 1.115 374 I CA 1.329 62.658 61.300 0.049 0.000 1.392 374 I CB -0.093 37.958 38.000 0.085 0.000 1.065 374 I HN 0.224 nan 8.210 nan 0.000 0.418 375 I N 0.639 121.209 120.570 -0.001 0.000 3.059 375 I HA 0.121 4.291 4.170 0.000 0.000 0.270 375 I C 1.288 177.359 176.117 -0.076 0.000 1.238 375 I CA 0.585 61.839 61.300 -0.077 0.000 1.478 375 I CB -0.476 37.310 38.000 -0.355 0.000 1.097 375 I HN 0.285 nan 8.210 nan 0.000 0.455 376 G N 1.532 110.304 108.800 -0.047 0.000 2.341 376 G HA2 -0.273 3.687 3.960 0.000 0.000 0.278 376 G HA3 -0.273 3.687 3.960 0.000 0.000 0.278 376 G C 0.160 175.067 174.900 0.011 0.000 1.111 376 G CA 0.321 45.409 45.100 -0.020 0.000 0.982 376 G HN 0.666 nan 8.290 nan 0.000 0.502 377 H N 0.458 119.445 119.070 -0.138 0.000 2.689 377 H HA 0.424 4.980 4.556 0.000 0.000 0.346 377 H C -2.352 172.914 175.328 -0.103 0.000 1.037 377 H CA -1.673 54.292 56.048 -0.138 0.000 1.234 377 H CB 2.678 32.308 29.762 -0.220 0.000 1.572 377 H HN 0.141 nan 8.280 nan 0.000 0.524 378 P HA -0.107 nan 4.420 nan 0.000 0.263 378 P C 0.532 177.695 177.300 -0.228 0.000 1.162 378 P CA 0.544 63.467 63.100 -0.296 0.000 0.758 378 P CB 0.593 32.098 31.700 -0.326 0.000 0.773 379 I N -0.469 120.030 120.570 -0.119 0.000 2.779 379 I HA 0.160 4.330 4.170 0.000 0.000 0.285 379 I C 0.885 176.968 176.117 -0.058 0.000 1.134 379 I CA -0.417 60.844 61.300 -0.065 0.000 1.398 379 I CB 0.393 38.371 38.000 -0.037 0.000 1.404 379 I HN 0.065 nan 8.210 nan 0.000 0.587 380 K N 3.421 123.805 120.400 -0.026 0.000 2.444 380 K HA 0.264 4.584 4.320 0.000 0.000 0.193 380 K C -0.510 176.082 176.600 -0.012 0.000 1.024 380 K CA 0.161 56.439 56.287 -0.015 0.000 1.077 380 K CB -0.297 32.208 32.500 0.008 0.000 0.833 380 K HN 0.605 nan 8.250 nan 0.000 0.517 381 L N -3.887 117.327 121.223 -0.015 0.000 2.319 381 L HA 0.850 5.190 4.340 0.000 0.000 0.267 381 L C 0.811 177.671 176.870 -0.016 0.000 1.011 381 L CA -0.597 54.235 54.840 -0.012 0.000 0.818 381 L CB 1.170 43.225 42.059 -0.007 0.000 1.316 381 L HN 0.114 nan 8.230 nan 0.000 0.432 382 G N 1.263 110.055 108.800 -0.013 0.000 2.527 382 G HA2 -0.326 3.634 3.960 0.000 0.000 0.262 382 G HA3 -0.326 3.634 3.960 0.000 0.000 0.262 382 G C 0.741 175.631 174.900 -0.018 0.000 1.153 382 G CA 0.792 45.883 45.100 -0.014 0.000 0.954 382 G HN 1.431 nan 8.290 nan 0.000 0.552 383 T N -0.169 114.372 114.554 -0.021 0.000 3.072 383 T HA 0.289 4.640 4.350 0.000 0.000 0.266 383 T C 2.325 177.007 174.700 -0.030 0.000 1.127 383 T CA 1.649 63.735 62.100 -0.024 0.000 1.107 383 T CB -0.232 68.621 68.868 -0.024 0.000 0.910 383 T HN 1.710 nan 8.240 nan 0.000 0.513 384 G N 0.871 109.650 108.800 -0.035 0.000 2.421 384 G HA2 -0.021 3.939 3.960 0.000 0.000 0.217 384 G HA3 -0.021 3.939 3.960 0.000 0.000 0.217 384 G C 1.440 176.321 174.900 -0.032 0.000 1.143 384 G CA 0.469 45.543 45.100 -0.044 0.000 0.784 384 G HN 0.476 nan 8.290 nan 0.000 0.541 385 M N 0.612 120.199 119.600 -0.022 0.000 2.156 385 M HA 0.128 4.608 4.480 0.000 0.000 0.264 385 M C 1.247 177.539 176.300 -0.013 0.000 1.067 385 M CA 0.438 55.730 55.300 -0.014 0.000 1.131 385 M CB 0.038 32.632 32.600 -0.010 0.000 1.368 385 M HN 0.012 nan 8.290 nan 0.000 0.416 386 V N 3.547 123.452 119.914 -0.015 0.000 2.529 386 V HA 0.009 4.129 4.120 0.000 0.000 0.292 386 V C -0.307 175.779 176.094 -0.013 0.000 1.028 386 V CA -0.101 62.191 62.300 -0.013 0.000 1.074 386 V CB 0.170 31.985 31.823 -0.013 0.000 0.958 386 V HN 0.504 nan 8.190 nan 0.000 0.481 387 E N 7.197 127.391 120.200 -0.010 0.000 2.195 387 E HA 0.693 5.043 4.350 0.000 0.000 0.271 387 E C -1.362 175.234 176.600 -0.007 0.000 0.923 387 E CA -0.993 55.402 56.400 -0.008 0.000 0.790 387 E CB 2.105 31.801 29.700 -0.005 0.000 1.155 387 E HN 0.653 nan 8.360 nan 0.000 0.402 388 L N 1.494 122.713 121.223 -0.007 0.000 2.341 388 L HA 0.551 4.891 4.340 0.000 0.000 0.267 388 L C -0.521 176.347 176.870 -0.005 0.000 1.009 388 L CA -1.029 53.807 54.840 -0.006 0.000 0.819 388 L CB 2.471 44.526 42.059 -0.008 0.000 1.323 388 L HN 0.663 nan 8.230 nan 0.000 0.425 389 T N 1.703 116.255 114.554 -0.004 0.000 2.848 389 T HA 0.637 4.987 4.350 0.000 0.000 0.285 389 T C -0.670 174.029 174.700 -0.003 0.000 0.995 389 T CA -0.447 61.651 62.100 -0.003 0.000 0.970 389 T CB 1.968 70.835 68.868 -0.002 0.000 0.976 389 T HN 0.382 nan 8.240 nan 0.000 0.441 390 M N 2.716 122.314 119.600 -0.003 0.000 2.535 390 M HA 0.597 5.077 4.480 0.000 0.000 0.314 390 M C -1.407 174.892 176.300 -0.002 0.000 1.153 390 M CA -0.549 54.749 55.300 -0.003 0.000 0.924 390 M CB 1.731 34.329 32.600 -0.003 0.000 1.710 390 M HN 0.471 nan 8.290 nan 0.000 0.451 391 R N 3.793 124.292 120.500 -0.002 0.000 2.480 391 R HA 0.486 4.826 4.340 0.000 0.000 0.306 391 R C -2.019 174.280 176.300 -0.001 0.000 0.958 391 R CA -1.576 54.523 56.100 -0.001 0.000 0.861 391 R CB 0.839 31.138 30.300 -0.001 0.000 1.171 391 R HN 0.498 nan 8.270 nan 0.000 0.445 392 P HA 0.106 nan 4.420 nan 0.000 0.225 392 P C -0.526 176.774 177.300 -0.001 0.000 1.156 392 P CA 0.214 63.313 63.100 -0.001 0.000 0.787 392 P CB 0.254 31.954 31.700 -0.001 0.000 0.802 393 I N -2.597 117.972 120.570 -0.001 0.000 8.673 393 I HA -0.233 3.937 4.170 0.000 0.000 0.126 393 I C 0.199 176.315 176.117 -0.001 0.000 1.860 393 I CA -0.097 61.202 61.300 -0.001 0.000 2.038 393 I CB -0.842 37.158 38.000 -0.001 0.000 3.874 393 I HN -0.139 nan 8.210 nan 0.000 0.169 394 L N 0.000 121.223 121.223 -0.001 0.000 2.949 394 L HA 0.000 4.340 4.340 0.000 0.000 0.249 394 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 394 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502