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 1b3l_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADVPAGVQLA DKQTLVRNNG SEVQSLDPHK IEGVPESNVS RDLFEGLLIS DATA SEQUENCE DVEGHPSPGV AEKWENKDFK VWTFHLRENA KWSDGTPVTA HDFVYSWQRL DATA SEQUENCE ADPNTASPYA SYLQYGHIAN IDDIIAGKKP ATDLGVKALD DHTFEVTLSE DATA SEQUENCE PVPYFYKLLV HPSVSPVPKS AVEKFGDKWT QPANIVTNGA YKLKNWVVNE DATA SEQUENCE RIVLERNPQY WDNAKTVINQ VTYLPISSEV TDVNRYRSGE IDMTYNNMPI DATA SEQUENCE ELFQKLKKEI PNEVRVDPYL cTYYYEINNQ KAPFNDVRVR TALKLALDRD DATA SEQUENCE IIVNKVKNQG DLPAYSYTPP YTDGAKLVEP EWFKWSQQKR NEEAKKLLAE DATA SEQUENCE AGFTADKPLT FDLLYNTSDL HKKLAIAVAS IWKKNLGVNV NLENQEWKTF DATA SEQUENCE LDTRHQGTFD VARAGWcADY NEPTSFLNTM LSDSSNNTAH YKSPAFDKLI DATA SEQUENCE ADTLKVADDT QRSELYAKAE QQLDKDSAIV PVYYYVNARL VKPWVGGYTG DATA SEQUENCE KDPLDNIYVK NLYIIKH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.618 177.584 0.056 0.000 1.274 1 A CA 0.000 52.111 52.037 0.124 0.000 0.836 1 A CB 0.000 19.126 19.000 0.209 0.000 0.831 2 D N 2.075 122.516 120.400 0.068 0.000 2.477 2 D HA 0.409 5.048 4.640 -0.003 0.000 0.239 2 D C -0.199 176.065 176.300 -0.060 0.000 1.102 2 D CA 0.052 54.059 54.000 0.011 0.000 0.901 2 D CB 1.470 42.295 40.800 0.042 0.000 1.026 2 D HN 0.285 nan 8.370 nan 0.000 0.515 3 V N 3.824 123.615 119.914 -0.204 0.000 2.470 3 V HA 0.158 4.276 4.120 -0.003 0.000 0.276 3 V C -1.712 174.263 176.094 -0.198 0.000 1.040 3 V CA -1.259 60.784 62.300 -0.428 0.000 1.008 3 V CB 0.226 31.746 31.823 -0.506 0.000 0.990 3 V HN 0.311 nan 8.190 nan 0.000 0.477 4 P HA 0.193 nan 4.420 nan 0.000 0.264 4 P C -0.091 177.181 177.300 -0.047 0.000 1.193 4 P CA -0.012 63.064 63.100 -0.040 0.000 0.763 4 P CB 0.403 32.113 31.700 0.017 0.000 0.810 5 A N 2.871 125.675 122.820 -0.027 0.000 2.546 5 A HA 0.422 4.740 4.320 -0.003 0.000 0.243 5 A C 1.480 179.058 177.584 -0.010 0.000 1.063 5 A CA 0.728 52.752 52.037 -0.022 0.000 0.757 5 A CB -1.072 17.922 19.000 -0.011 0.000 0.991 5 A HN 0.952 nan 8.150 nan 0.000 0.503 6 G N 0.929 109.724 108.800 -0.010 0.000 2.179 6 G HA2 -0.099 3.859 3.960 -0.003 0.000 0.220 6 G HA3 -0.099 3.859 3.960 -0.003 0.000 0.220 6 G C 0.063 174.970 174.900 0.012 0.000 0.990 6 G CA -0.000 45.102 45.100 0.004 0.000 0.646 6 G HN 1.343 nan 8.290 nan 0.000 0.517 7 V N 1.273 121.187 119.914 0.000 0.000 2.532 7 V HA 0.532 4.650 4.120 -0.003 0.000 0.295 7 V C 0.392 176.496 176.094 0.017 0.000 1.041 7 V CA -0.494 61.820 62.300 0.023 0.000 0.926 7 V CB 1.755 33.587 31.823 0.015 0.000 0.992 7 V HN 0.359 nan 8.190 nan 0.000 0.457 8 Q N 3.870 123.698 119.800 0.047 0.000 2.314 8 Q HA 0.525 4.863 4.340 -0.003 0.000 0.259 8 Q C -1.053 174.988 176.000 0.069 0.000 0.951 8 Q CA -0.384 55.443 55.803 0.041 0.000 0.909 8 Q CB 1.791 30.552 28.738 0.037 0.000 1.236 8 Q HN 0.574 nan 8.270 nan 0.000 0.444 9 L N 1.980 123.233 121.223 0.049 0.000 2.326 9 L HA 0.438 4.776 4.340 -0.003 0.000 0.278 9 L C 0.491 177.395 176.870 0.058 0.000 1.092 9 L CA -0.594 54.293 54.840 0.078 0.000 0.810 9 L CB 0.930 43.019 42.059 0.049 0.000 1.153 9 L HN 0.646 nan 8.230 nan 0.000 0.439 10 A N 2.096 124.962 122.820 0.076 0.000 2.448 10 A HA 0.010 4.328 4.320 -0.003 0.000 0.239 10 A C 0.913 178.493 177.584 -0.005 0.000 1.080 10 A CA -0.140 51.901 52.037 0.007 0.000 0.779 10 A CB 0.155 19.149 19.000 -0.009 0.000 1.026 10 A HN 0.900 nan 8.150 nan 0.000 0.499 11 D N 0.082 120.455 120.400 -0.046 0.000 2.149 11 D HA -0.039 4.599 4.640 -0.003 0.000 0.201 11 D C 0.071 176.355 176.300 -0.027 0.000 0.972 11 D CA 1.188 55.166 54.000 -0.037 0.000 0.835 11 D CB 0.174 40.942 40.800 -0.054 0.000 0.966 11 D HN 0.491 nan 8.370 nan 0.000 0.476 12 K N 1.727 122.102 120.400 -0.041 0.000 2.253 12 K HA 0.180 4.498 4.320 -0.003 0.000 0.277 12 K C -0.196 176.410 176.600 0.011 0.000 1.053 12 K CA -0.223 56.050 56.287 -0.023 0.000 0.892 12 K CB 1.344 33.816 32.500 -0.046 0.000 1.102 12 K HN -0.138 nan 8.250 nan 0.000 0.469 13 Q N 2.834 122.653 119.800 0.032 0.000 2.901 13 Q HA 0.093 4.431 4.340 -0.003 0.000 0.265 13 Q C -0.408 175.627 176.000 0.058 0.000 1.263 13 Q CA -0.108 55.733 55.803 0.064 0.000 1.088 13 Q CB 0.814 29.600 28.738 0.079 0.000 1.339 13 Q HN 0.720 nan 8.270 nan 0.000 0.546 14 T N -1.599 112.980 114.554 0.042 0.000 2.906 14 T HA 0.777 5.125 4.350 -0.003 0.000 0.295 14 T C -0.793 173.916 174.700 0.014 0.000 1.061 14 T CA -0.873 61.238 62.100 0.018 0.000 1.000 14 T CB 1.846 70.716 68.868 0.002 0.000 1.103 14 T HN 0.225 nan 8.240 nan 0.000 0.486 15 L N 1.991 123.193 121.223 -0.035 0.000 2.455 15 L HA 0.789 5.127 4.340 -0.003 0.000 0.264 15 L C -1.592 175.201 176.870 -0.128 0.000 0.968 15 L CA -0.646 54.157 54.840 -0.062 0.000 0.827 15 L CB 2.376 44.374 42.059 -0.102 0.000 1.317 15 L HN 0.727 nan 8.230 nan 0.000 0.407 16 V N 4.990 124.841 119.914 -0.106 0.000 2.407 16 V HA 0.613 4.731 4.120 -0.003 0.000 0.291 16 V C -0.206 175.790 176.094 -0.163 0.000 1.018 16 V CA -0.570 61.648 62.300 -0.136 0.000 0.842 16 V CB 1.569 33.352 31.823 -0.067 0.000 0.996 16 V HN 0.701 nan 8.190 nan 0.000 0.426 17 R N 2.806 123.140 120.500 -0.276 0.000 2.589 17 R HA 0.464 4.803 4.340 -0.003 0.000 0.293 17 R C -0.543 175.683 176.300 -0.124 0.000 0.963 17 R CA -0.854 55.104 56.100 -0.236 0.000 0.905 17 R CB 1.799 31.840 30.300 -0.432 0.000 1.144 17 R HN 0.685 nan 8.270 nan 0.000 0.459 18 N N 0.554 119.237 118.700 -0.029 0.000 2.518 18 N HA 0.034 4.772 4.740 -0.003 0.000 0.283 18 N C -0.058 175.482 175.510 0.050 0.000 1.119 18 N CA -0.068 52.987 53.050 0.008 0.000 0.983 18 N CB 0.907 39.409 38.487 0.025 0.000 1.139 18 N HN 0.481 nan 8.380 nan 0.000 0.465 19 N N 1.208 119.874 118.700 -0.057 0.000 2.170 19 N HA 0.233 4.971 4.740 -0.003 0.000 0.222 19 N C 0.704 175.770 175.510 -0.740 0.000 1.218 19 N CA 0.574 53.519 53.050 -0.176 0.000 0.889 19 N CB 0.325 38.811 38.487 -0.000 0.000 1.083 19 N HN 0.761 nan 8.380 nan 0.000 0.520 20 G N -0.351 108.000 108.800 -0.748 0.000 2.498 20 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.229 20 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.229 20 G C 0.110 174.649 174.900 -0.602 0.000 1.156 20 G CA 0.608 45.099 45.100 -1.015 0.000 0.680 20 G HN 1.020 nan 8.290 nan 0.000 0.512 21 S N -1.051 114.353 115.700 -0.494 0.000 2.655 21 S HA 0.576 5.044 4.470 -0.003 0.000 0.266 21 S C -1.073 173.433 174.600 -0.158 0.000 1.149 21 S CA 0.180 58.206 58.200 -0.291 0.000 0.818 21 S CB 2.081 65.054 63.200 -0.379 0.000 1.130 21 S HN 1.128 nan 8.310 nan 0.000 0.476 22 E N 1.461 121.655 120.200 -0.009 0.000 2.316 22 E HA 0.447 4.795 4.350 -0.003 0.000 0.275 22 E C 0.263 176.957 176.600 0.156 0.000 1.029 22 E CA -0.588 55.865 56.400 0.089 0.000 0.871 22 E CB 0.871 30.653 29.700 0.137 0.000 1.022 22 E HN 0.906 nan 8.360 nan 0.000 0.418 23 V N 2.643 122.636 119.914 0.132 0.000 2.963 23 V HA -0.015 4.103 4.120 -0.003 0.000 0.306 23 V C 1.177 177.414 176.094 0.239 0.000 1.077 23 V CA -0.005 62.388 62.300 0.155 0.000 1.124 23 V CB 0.798 32.617 31.823 -0.006 0.000 0.987 23 V HN 0.877 nan 8.190 nan 0.000 0.487 24 Q N 1.517 121.457 119.800 0.234 0.000 2.061 24 Q HA 0.001 4.339 4.340 -0.003 0.000 0.204 24 Q C 1.106 177.204 176.000 0.163 0.000 0.984 24 Q CA 1.987 57.888 55.803 0.163 0.000 0.846 24 Q CB 0.049 28.848 28.738 0.102 0.000 0.902 24 Q HN 0.996 nan 8.270 nan 0.000 0.421 25 S N -2.709 113.071 115.700 0.133 0.000 2.643 25 S HA 0.286 4.754 4.470 -0.003 0.000 0.266 25 S C -0.846 173.736 174.600 -0.031 0.000 1.130 25 S CA -0.805 57.472 58.200 0.129 0.000 0.817 25 S CB 0.236 63.486 63.200 0.084 0.000 1.107 25 S HN 0.179 nan 8.310 nan 0.000 0.471 26 L N 1.255 122.415 121.223 -0.105 0.000 2.693 26 L HA 0.354 4.693 4.340 -0.003 0.000 0.235 26 L C 0.206 176.989 176.870 -0.144 0.000 1.127 26 L CA 0.011 54.723 54.840 -0.213 0.000 0.914 26 L CB 0.188 42.022 42.059 -0.376 0.000 1.193 26 L HN 0.613 nan 8.230 nan 0.000 0.502 27 D N 1.622 121.945 120.400 -0.128 0.000 2.343 27 D HA 0.082 4.720 4.640 -0.003 0.000 0.255 27 D C -1.653 174.625 176.300 -0.037 0.000 1.187 27 D CA -1.919 52.053 54.000 -0.046 0.000 0.875 27 D CB 1.836 42.704 40.800 0.114 0.000 1.136 27 D HN -0.105 nan 8.370 nan 0.000 0.469 28 P HA -0.106 nan 4.420 nan 0.000 0.222 28 P C 0.555 177.860 177.300 0.008 0.000 1.147 28 P CA 1.217 64.222 63.100 -0.158 0.000 0.790 28 P CB 0.009 31.522 31.700 -0.311 0.000 0.780 29 H N -1.012 118.056 119.070 -0.003 0.000 2.547 29 H HA 0.147 4.701 4.556 -0.003 0.000 0.266 29 H C 1.063 176.416 175.328 0.042 0.000 0.988 29 H CA 0.094 56.152 56.048 0.016 0.000 1.147 29 H CB 0.287 30.064 29.762 0.025 0.000 1.365 29 H HN 0.016 nan 8.280 nan 0.000 0.589 30 K N 1.053 121.546 120.400 0.154 0.000 2.414 30 K HA 0.197 4.515 4.320 -0.003 0.000 0.204 30 K C 0.232 176.885 176.600 0.090 0.000 1.026 30 K CA 0.069 56.420 56.287 0.107 0.000 1.108 30 K CB 0.829 33.384 32.500 0.092 0.000 0.855 30 K HN 0.379 nan 8.250 nan 0.000 0.517 31 I N -1.665 118.967 120.570 0.102 0.000 2.797 31 I HA 0.329 4.497 4.170 -0.003 0.000 0.307 31 I C 0.587 176.836 176.117 0.220 0.000 1.033 31 I CA -0.702 60.662 61.300 0.107 0.000 1.071 31 I CB 1.860 39.888 38.000 0.046 0.000 1.255 31 I HN -0.029 nan 8.210 nan 0.000 0.445 32 E N 2.122 122.465 120.200 0.238 0.000 2.712 32 E HA 0.318 4.666 4.350 -0.003 0.000 0.221 32 E C 0.266 177.055 176.600 0.314 0.000 0.943 32 E CA -0.375 56.275 56.400 0.417 0.000 1.259 32 E CB 0.922 30.804 29.700 0.303 0.000 1.167 32 E HN 0.839 nan 8.360 nan 0.000 0.569 33 G N 0.543 109.503 108.800 0.267 0.000 2.597 33 G HA2 0.382 4.340 3.960 -0.003 0.000 0.317 33 G HA3 0.382 4.340 3.960 -0.003 0.000 0.317 33 G C 0.731 175.759 174.900 0.213 0.000 1.230 33 G CA -0.522 44.800 45.100 0.369 0.000 0.996 33 G HN -0.043 nan 8.290 nan 0.000 0.490 34 V N 1.184 121.216 119.914 0.196 0.000 2.358 34 V HA -0.069 4.049 4.120 -0.003 0.000 0.246 34 V C -0.172 175.946 176.094 0.040 0.000 1.047 34 V CA 2.062 64.410 62.300 0.081 0.000 1.035 34 V CB -0.711 31.177 31.823 0.109 0.000 0.658 34 V HN 0.521 nan 8.190 nan 0.000 0.452 35 P HA -0.110 nan 4.420 nan 0.000 0.216 35 P C 1.449 178.670 177.300 -0.131 0.000 1.153 35 P CA 1.184 64.197 63.100 -0.145 0.000 0.848 35 P CB 0.039 31.537 31.700 -0.337 0.000 0.787 36 E N -0.484 119.706 120.200 -0.017 0.000 2.058 36 E HA -0.137 4.211 4.350 -0.003 0.000 0.194 36 E C 2.144 178.663 176.600 -0.134 0.000 0.997 36 E CA 1.675 58.044 56.400 -0.052 0.000 0.801 36 E CB -1.131 28.597 29.700 0.047 0.000 0.746 36 E HN 0.149 nan 8.360 nan 0.000 0.450 37 S N 0.655 116.282 115.700 -0.122 0.000 2.402 37 S HA -0.081 4.387 4.470 -0.003 0.000 0.229 37 S C 1.582 176.056 174.600 -0.210 0.000 1.021 37 S CA 0.713 58.803 58.200 -0.184 0.000 0.974 37 S CB -0.267 62.820 63.200 -0.188 0.000 0.800 37 S HN 0.235 nan 8.310 nan 0.000 0.484 38 N N 1.574 120.152 118.700 -0.203 0.000 2.069 38 N HA -0.078 4.660 4.740 -0.003 0.000 0.191 38 N C 1.706 176.969 175.510 -0.410 0.000 1.031 38 N CA 1.161 54.070 53.050 -0.235 0.000 0.852 38 N CB -0.717 37.679 38.487 -0.152 0.000 1.018 38 N HN 0.232 nan 8.380 nan 0.000 0.423 39 V N 0.182 119.753 119.914 -0.572 0.000 2.453 39 V HA -0.099 4.019 4.120 -0.003 0.000 0.247 39 V C 2.458 178.357 176.094 -0.325 0.000 1.048 39 V CA 1.361 63.270 62.300 -0.653 0.000 1.049 39 V CB -0.632 30.789 31.823 -0.670 0.000 0.672 39 V HN 0.298 nan 8.190 nan 0.000 0.457 40 S N -0.188 115.383 115.700 -0.216 0.000 2.370 40 S HA -0.237 4.232 4.470 -0.003 0.000 0.226 40 S C 2.201 176.783 174.600 -0.031 0.000 1.033 40 S CA 1.681 59.854 58.200 -0.045 0.000 1.011 40 S CB -0.257 62.908 63.200 -0.059 0.000 0.852 40 S HN 0.530 nan 8.310 nan 0.000 0.457 41 R N 0.351 120.772 120.500 -0.131 0.000 2.152 41 R HA -0.048 4.290 4.340 -0.003 0.000 0.232 41 R C 1.566 177.867 176.300 0.001 0.000 1.117 41 R CA 1.480 57.512 56.100 -0.113 0.000 0.981 41 R CB -0.256 29.779 30.300 -0.442 0.000 0.870 41 R HN 0.429 nan 8.270 nan 0.000 0.451 42 D N 0.122 120.496 120.400 -0.043 0.000 2.234 42 D HA -0.048 4.590 4.640 -0.003 0.000 0.205 42 D C 1.763 178.065 176.300 0.002 0.000 0.962 42 D CA 0.871 54.910 54.000 0.063 0.000 0.855 42 D CB 0.221 41.022 40.800 0.001 0.000 0.951 42 D HN 0.215 nan 8.370 nan 0.000 0.500 43 L N -1.270 119.872 121.223 -0.135 0.000 2.253 43 L HA 0.128 4.466 4.340 -0.003 0.000 0.205 43 L C 0.028 176.573 176.870 -0.542 0.000 1.078 43 L CA 0.424 55.036 54.840 -0.380 0.000 0.805 43 L CB 0.245 41.935 42.059 -0.615 0.000 0.963 43 L HN -0.155 nan 8.230 nan 0.000 0.459 44 F N -0.477 119.499 119.950 0.044 0.000 2.529 44 F HA 0.419 4.944 4.527 -0.003 0.000 0.320 44 F C -0.056 175.791 175.800 0.078 0.000 1.118 44 F CA -0.859 57.184 58.000 0.071 0.000 0.915 44 F CB 1.693 40.751 39.000 0.097 0.000 1.161 44 F HN -0.215 nan 8.300 nan 0.000 0.445 45 E N 1.656 122.011 120.200 0.258 0.000 2.199 45 E HA 0.613 4.961 4.350 -0.003 0.000 0.265 45 E C -0.202 176.572 176.600 0.291 0.000 0.882 45 E CA -0.545 56.012 56.400 0.263 0.000 0.759 45 E CB 1.617 31.491 29.700 0.291 0.000 1.148 45 E HN 0.821 nan 8.360 nan 0.000 0.412 46 G N 2.850 111.830 108.800 0.301 0.000 2.531 46 G HA2 0.148 4.106 3.960 -0.003 0.000 0.253 46 G HA3 0.148 4.106 3.960 -0.003 0.000 0.253 46 G C 0.808 175.852 174.900 0.241 0.000 1.439 46 G CA -0.488 44.834 45.100 0.370 0.000 1.056 46 G HN 0.590 nan 8.290 nan 0.000 0.555 47 L N -1.368 119.868 121.223 0.022 0.000 2.093 47 L HA 0.110 4.448 4.340 -0.003 0.000 0.208 47 L C 0.347 177.169 176.870 -0.080 0.000 1.085 47 L CA 0.698 55.398 54.840 -0.233 0.000 0.755 47 L CB -0.336 41.371 42.059 -0.586 0.000 0.904 47 L HN 0.090 nan 8.230 nan 0.000 0.435 48 L N -1.242 119.956 121.223 -0.041 0.000 2.333 48 L HA 0.543 4.881 4.340 -0.003 0.000 0.263 48 L C -0.325 176.615 176.870 0.117 0.000 1.014 48 L CA -0.436 54.407 54.840 0.006 0.000 0.820 48 L CB 2.066 44.063 42.059 -0.104 0.000 1.352 48 L HN -0.071 nan 8.230 nan 0.000 0.421 49 I N -3.105 117.557 120.570 0.153 0.000 3.239 49 I HA 0.722 4.890 4.170 -0.003 0.000 0.314 49 I C -0.547 175.675 176.117 0.174 0.000 1.126 49 I CA -0.754 60.651 61.300 0.175 0.000 0.973 49 I CB 2.257 40.257 38.000 0.001 0.000 1.252 49 I HN 0.347 nan 8.210 nan 0.000 0.463 50 S N 1.571 117.415 115.700 0.241 0.000 2.554 50 S HA 0.301 4.769 4.470 -0.003 0.000 0.278 50 S C -0.623 174.054 174.600 0.127 0.000 1.242 50 S CA -0.634 57.704 58.200 0.229 0.000 1.051 50 S CB 0.964 64.345 63.200 0.303 0.000 0.986 50 S HN 0.789 nan 8.310 nan 0.000 0.502 51 D N 0.568 121.040 120.400 0.121 0.000 2.447 51 D HA 0.066 4.704 4.640 -0.003 0.000 0.265 51 D C 1.537 177.876 176.300 0.065 0.000 1.250 51 D CA -0.692 53.358 54.000 0.085 0.000 1.046 51 D CB -0.138 40.737 40.800 0.125 0.000 1.095 51 D HN 0.278 nan 8.370 nan 0.000 0.555 52 V N -3.156 116.788 119.914 0.051 0.000 3.241 52 V HA -0.020 4.098 4.120 -0.003 0.000 0.269 52 V C 1.231 177.303 176.094 -0.038 0.000 1.151 52 V CA 1.302 63.620 62.300 0.029 0.000 1.158 52 V CB -1.146 30.701 31.823 0.039 0.000 0.764 52 V HN 0.521 nan 8.190 nan 0.000 0.508 53 E N 0.499 120.647 120.200 -0.088 0.000 2.481 53 E HA 0.400 4.748 4.350 -0.003 0.000 0.198 53 E C 1.605 177.987 176.600 -0.363 0.000 1.027 53 E CA 0.467 56.738 56.400 -0.215 0.000 0.900 53 E CB 0.578 30.144 29.700 -0.223 0.000 0.993 53 E HN 0.775 nan 8.360 nan 0.000 0.482 54 G N 1.297 109.970 108.800 -0.211 0.000 2.175 54 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.244 54 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.244 54 G C -0.171 174.688 174.900 -0.069 0.000 0.982 54 G CA -0.030 45.002 45.100 -0.114 0.000 0.641 54 G HN 0.426 nan 8.290 nan 0.000 0.527 55 H N 1.061 120.221 119.070 0.149 0.000 2.511 55 H HA 0.474 5.029 4.556 -0.003 0.000 0.346 55 H C -2.315 173.140 175.328 0.211 0.000 1.128 55 H CA -1.956 54.200 56.048 0.181 0.000 1.342 55 H CB 0.985 30.857 29.762 0.183 0.000 1.470 55 H HN 0.084 nan 8.280 nan 0.000 0.546 56 P HA -0.010 nan 4.420 nan 0.000 0.263 56 P C -0.766 176.766 177.300 0.386 0.000 1.195 56 P CA 0.247 63.557 63.100 0.351 0.000 0.762 56 P CB 0.714 32.677 31.700 0.438 0.000 0.799 57 S N 2.790 118.682 115.700 0.320 0.000 2.638 57 S HA 0.701 5.169 4.470 -0.003 0.000 0.274 57 S C -3.178 171.639 174.600 0.361 0.000 1.157 57 S CA -2.252 56.169 58.200 0.370 0.000 0.826 57 S CB 1.088 64.456 63.200 0.279 0.000 1.139 57 S HN 0.006 nan 8.310 nan 0.000 0.474 58 P HA 0.295 nan 4.420 nan 0.000 0.264 58 P C 0.293 177.773 177.300 0.299 0.000 1.193 58 P CA 0.427 63.764 63.100 0.396 0.000 0.763 58 P CB 0.565 32.443 31.700 0.297 0.000 0.810 59 G N 1.515 110.456 108.800 0.236 0.000 2.887 59 G HA2 0.080 4.038 3.960 -0.003 0.000 0.210 59 G HA3 0.080 4.038 3.960 -0.003 0.000 0.210 59 G C 1.005 176.009 174.900 0.173 0.000 1.964 59 G CA -0.145 45.132 45.100 0.294 0.000 0.738 59 G HN 0.272 nan 8.290 nan 0.000 0.790 60 V N 1.884 121.874 119.914 0.127 0.000 2.548 60 V HA 0.230 4.349 4.120 -0.003 0.000 0.249 60 V C 1.782 177.831 176.094 -0.075 0.000 1.055 60 V CA 1.284 63.580 62.300 -0.007 0.000 1.065 60 V CB -0.539 31.352 31.823 0.113 0.000 0.681 60 V HN 0.578 nan 8.190 nan 0.000 0.462 61 A N 0.825 123.648 122.820 0.006 0.000 2.362 61 A HA 0.293 4.611 4.320 -0.003 0.000 0.276 61 A C 1.214 178.925 177.584 0.212 0.000 1.153 61 A CA -0.156 51.969 52.037 0.148 0.000 0.813 61 A CB 0.162 19.370 19.000 0.347 0.000 1.081 61 A HN 0.633 nan 8.150 nan 0.000 0.507 62 E N 2.228 122.510 120.200 0.136 0.000 2.318 62 E HA 0.072 4.420 4.350 -0.003 0.000 0.193 62 E C 0.281 176.972 176.600 0.151 0.000 0.998 62 E CA 0.895 57.340 56.400 0.075 0.000 0.859 62 E CB -0.205 29.455 29.700 -0.066 0.000 0.812 62 E HN 0.699 nan 8.360 nan 0.000 0.492 63 K N -0.489 120.060 120.400 0.249 0.000 2.607 63 K HA 0.492 4.811 4.320 -0.003 0.000 0.287 63 K C -1.949 174.848 176.600 0.329 0.000 0.996 63 K CA -1.081 55.237 56.287 0.053 0.000 0.876 63 K CB 0.812 33.227 32.500 -0.141 0.000 1.496 63 K HN 0.162 nan 8.250 nan 0.000 0.415 64 W N 0.266 121.621 121.300 0.092 0.000 3.075 64 W HA 0.690 5.348 4.660 -0.003 0.000 0.334 64 W C -1.320 175.148 176.519 -0.085 0.000 1.243 64 W CA -0.627 56.676 57.345 -0.070 0.000 1.170 64 W CB 0.997 30.335 29.460 -0.204 0.000 1.452 64 W HN 0.883 nan 8.180 nan 0.000 0.572 65 E N 1.077 121.270 120.200 -0.012 0.000 2.460 65 E HA 0.627 4.975 4.350 -0.003 0.000 0.277 65 E C -1.558 174.890 176.600 -0.252 0.000 1.010 65 E CA -1.169 55.160 56.400 -0.118 0.000 0.838 65 E CB 2.315 31.941 29.700 -0.124 0.000 1.448 65 E HN 0.662 nan 8.360 nan 0.000 0.462 66 N N -0.626 117.809 118.700 -0.442 0.000 2.494 66 N HA 0.411 5.149 4.740 -0.003 0.000 0.270 66 N C -1.622 173.563 175.510 -0.541 0.000 1.285 66 N CA -0.989 51.608 53.050 -0.754 0.000 0.812 66 N CB 2.105 39.645 38.487 -1.577 0.000 1.557 66 N HN 0.250 nan 8.380 nan 0.000 0.487 67 K N 0.797 120.907 120.400 -0.484 0.000 2.389 67 K HA 0.346 4.664 4.320 -0.003 0.000 0.261 67 K C -1.022 175.361 176.600 -0.363 0.000 1.014 67 K CA -0.252 55.821 56.287 -0.356 0.000 0.920 67 K CB -0.343 32.018 32.500 -0.231 0.000 1.149 67 K HN 0.675 nan 8.250 nan 0.000 0.444 68 D N 4.207 124.346 120.400 -0.434 0.000 3.041 68 D HA -0.230 4.408 4.640 -0.003 0.000 0.220 68 D C -0.461 175.684 176.300 -0.258 0.000 1.157 68 D CA 1.085 54.869 54.000 -0.359 0.000 0.876 68 D CB -1.295 39.401 40.800 -0.174 0.000 1.107 68 D HN 0.681 nan 8.370 nan 0.000 0.422 69 F N -2.076 117.746 119.950 -0.214 0.000 3.069 69 F HA -0.302 4.223 4.527 -0.003 0.000 0.285 69 F C 1.695 177.542 175.800 0.078 0.000 0.827 69 F CA 1.564 59.498 58.000 -0.111 0.000 1.108 69 F CB -2.091 36.995 39.000 0.144 0.000 1.252 69 F HN 0.191 nan 8.300 nan 0.000 0.483 70 K N -0.708 119.719 120.400 0.045 0.000 2.387 70 K HA 0.439 4.757 4.320 -0.003 0.000 0.197 70 K C -0.046 176.595 176.600 0.069 0.000 1.127 70 K CA 0.624 56.965 56.287 0.090 0.000 0.950 70 K CB 0.884 33.395 32.500 0.018 0.000 1.017 70 K HN 0.017 nan 8.250 nan 0.000 0.519 71 V N 1.573 121.435 119.914 -0.087 0.000 2.483 71 V HA 0.343 4.462 4.120 -0.003 0.000 0.297 71 V C -1.603 174.391 176.094 -0.167 0.000 1.027 71 V CA -0.724 61.547 62.300 -0.048 0.000 0.855 71 V CB 1.115 32.891 31.823 -0.078 0.000 0.995 71 V HN 0.175 nan 8.190 nan 0.000 0.424 72 W N 2.329 123.581 121.300 -0.080 0.000 2.532 72 W HA 0.673 5.332 4.660 -0.003 0.000 0.321 72 W C 0.149 176.535 176.519 -0.221 0.000 1.037 72 W CA -0.415 56.870 57.345 -0.100 0.000 1.220 72 W CB 2.094 31.625 29.460 0.119 0.000 1.361 72 W HN 0.372 nan 8.180 nan 0.000 0.468 73 T N 4.075 118.498 114.554 -0.218 0.000 2.779 73 T HA 0.533 4.882 4.350 -0.003 0.000 0.280 73 T C -1.124 173.262 174.700 -0.523 0.000 0.987 73 T CA -0.471 61.461 62.100 -0.281 0.000 0.966 73 T CB 0.437 69.170 68.868 -0.225 0.000 0.933 73 T HN -0.017 nan 8.240 nan 0.000 0.442 74 F N 2.555 122.469 119.950 -0.060 0.000 2.444 74 F HA 0.350 4.875 4.527 -0.003 0.000 0.342 74 F C 0.826 176.505 175.800 -0.201 0.000 1.121 74 F CA -0.963 57.047 58.000 0.017 0.000 0.997 74 F CB 1.228 40.297 39.000 0.115 0.000 1.130 74 F HN 0.497 nan 8.300 nan 0.000 0.454 75 H N 5.341 124.571 119.070 0.267 0.000 2.641 75 H HA 0.327 4.881 4.556 -0.003 0.000 0.295 75 H C -0.195 175.216 175.328 0.138 0.000 1.070 75 H CA -0.394 55.751 56.048 0.160 0.000 1.257 75 H CB 0.886 30.695 29.762 0.078 0.000 1.393 75 H HN 0.422 nan 8.280 nan 0.000 0.464 76 L N 4.004 125.347 121.223 0.200 0.000 2.380 76 L HA 0.220 4.558 4.340 -0.003 0.000 0.273 76 L C 1.230 178.123 176.870 0.040 0.000 1.138 76 L CA -0.519 54.389 54.840 0.113 0.000 0.832 76 L CB 0.541 42.686 42.059 0.143 0.000 1.124 76 L HN 0.476 nan 8.230 nan 0.000 0.454 77 R N 2.150 122.594 120.500 -0.093 0.000 2.590 77 R HA 0.056 4.394 4.340 -0.003 0.000 0.274 77 R C 0.192 176.390 176.300 -0.169 0.000 1.061 77 R CA -0.326 55.652 56.100 -0.203 0.000 1.081 77 R CB 0.741 30.791 30.300 -0.416 0.000 0.984 77 R HN 0.639 nan 8.270 nan 0.000 0.448 78 E N 1.377 121.435 120.200 -0.236 0.000 2.274 78 E HA -0.129 4.219 4.350 -0.003 0.000 0.194 78 E C 0.326 176.872 176.600 -0.090 0.000 0.996 78 E CA 0.885 57.119 56.400 -0.277 0.000 0.840 78 E CB 0.062 29.562 29.700 -0.333 0.000 0.772 78 E HN 0.721 nan 8.360 nan 0.000 0.491 79 N N 0.713 119.364 118.700 -0.081 0.000 2.295 79 N HA 0.079 4.817 4.740 -0.003 0.000 0.221 79 N C -0.326 175.209 175.510 0.041 0.000 1.129 79 N CA -0.084 52.966 53.050 -0.000 0.000 0.836 79 N CB 0.232 38.731 38.487 0.020 0.000 1.040 79 N HN -0.101 nan 8.380 nan 0.000 0.494 80 A N 0.635 123.459 122.820 0.006 0.000 2.409 80 A HA 0.481 4.799 4.320 -0.003 0.000 0.267 80 A C 0.140 177.759 177.584 0.058 0.000 1.127 80 A CA -0.186 51.874 52.037 0.038 0.000 0.795 80 A CB 0.567 19.552 19.000 -0.026 0.000 1.061 80 A HN 0.291 nan 8.150 nan 0.000 0.502 81 K N 1.178 121.618 120.400 0.065 0.000 2.509 81 K HA 0.390 4.708 4.320 -0.003 0.000 0.266 81 K C -1.320 175.286 176.600 0.010 0.000 0.987 81 K CA -0.553 55.774 56.287 0.067 0.000 0.868 81 K CB 1.591 34.174 32.500 0.138 0.000 1.421 81 K HN 0.755 nan 8.250 nan 0.000 0.444 82 W N 0.339 121.717 121.300 0.130 0.000 2.089 82 W HA 0.044 4.702 4.660 -0.003 0.000 0.362 82 W C 1.683 178.262 176.519 0.100 0.000 1.362 82 W CA -0.097 57.319 57.345 0.119 0.000 1.460 82 W CB 0.568 30.086 29.460 0.098 0.000 1.204 82 W HN 0.701 nan 8.180 nan 0.000 0.657 83 S N -0.529 115.400 115.700 0.381 0.000 2.507 83 S HA -0.197 4.271 4.470 -0.003 0.000 0.235 83 S C 0.824 175.533 174.600 0.181 0.000 0.988 83 S CA 1.259 59.589 58.200 0.216 0.000 0.944 83 S CB -0.486 62.811 63.200 0.161 0.000 0.762 83 S HN 0.592 nan 8.310 nan 0.000 0.526 84 D N 0.043 120.567 120.400 0.208 0.000 2.342 84 D HA 0.282 4.920 4.640 -0.003 0.000 0.221 84 D C 1.346 177.729 176.300 0.138 0.000 1.101 84 D CA 0.394 54.478 54.000 0.141 0.000 0.837 84 D CB -0.502 40.363 40.800 0.109 0.000 0.938 84 D HN 0.474 nan 8.370 nan 0.000 0.508 85 G N 0.426 109.327 108.800 0.169 0.000 2.176 85 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.253 85 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.253 85 G C 0.519 175.522 174.900 0.172 0.000 0.979 85 G CA 0.539 45.728 45.100 0.148 0.000 0.641 85 G HN 0.787 nan 8.290 nan 0.000 0.530 86 T N 0.383 115.069 114.554 0.219 0.000 2.910 86 T HA 0.612 4.960 4.350 -0.003 0.000 0.293 86 T C -1.928 172.976 174.700 0.341 0.000 1.015 86 T CA -1.158 61.080 62.100 0.231 0.000 1.094 86 T CB 2.329 71.301 68.868 0.173 0.000 0.968 86 T HN 0.203 nan 8.240 nan 0.000 0.521 87 P HA 0.231 nan 4.420 nan 0.000 0.271 87 P C -0.575 176.913 177.300 0.314 0.000 1.218 87 P CA -0.490 62.758 63.100 0.247 0.000 0.780 87 P CB 0.583 32.405 31.700 0.203 0.000 0.901 88 V N 3.165 123.163 119.914 0.139 0.000 2.432 88 V HA 0.352 4.470 4.120 -0.003 0.000 0.275 88 V C 1.080 177.273 176.094 0.164 0.000 1.043 88 V CA 0.181 62.518 62.300 0.062 0.000 0.925 88 V CB 0.752 32.442 31.823 -0.221 0.000 0.985 88 V HN 0.824 nan 8.190 nan 0.000 0.466 89 T N 1.880 116.554 114.554 0.199 0.000 2.858 89 T HA 0.678 5.026 4.350 -0.003 0.000 0.285 89 T C 1.059 175.831 174.700 0.120 0.000 1.052 89 T CA -0.038 62.136 62.100 0.123 0.000 1.009 89 T CB 1.954 70.900 68.868 0.130 0.000 1.241 89 T HN 0.574 nan 8.240 nan 0.000 0.542 90 A N -0.294 122.507 122.820 -0.031 0.000 2.067 90 A HA -0.031 4.287 4.320 -0.003 0.000 0.219 90 A C 2.086 179.613 177.584 -0.095 0.000 1.158 90 A CA 1.047 53.047 52.037 -0.062 0.000 0.661 90 A CB -1.262 17.700 19.000 -0.065 0.000 0.801 90 A HN 0.935 nan 8.150 nan 0.000 0.452 91 H N 0.355 119.485 119.070 0.100 0.000 2.423 91 H HA -0.100 4.454 4.556 -0.003 0.000 0.297 91 H C 1.217 176.596 175.328 0.085 0.000 1.075 91 H CA 1.477 57.581 56.048 0.094 0.000 1.342 91 H CB -0.180 29.615 29.762 0.055 0.000 1.395 91 H HN 0.490 nan 8.280 nan 0.000 0.530 92 D N 0.482 120.973 120.400 0.152 0.000 2.144 92 D HA -0.118 4.520 4.640 -0.003 0.000 0.199 92 D C 2.030 178.262 176.300 -0.113 0.000 0.984 92 D CA 0.755 54.793 54.000 0.063 0.000 0.834 92 D CB -0.415 40.450 40.800 0.108 0.000 0.955 92 D HN 0.263 nan 8.370 nan 0.000 0.465 93 F N 0.848 120.659 119.950 -0.232 0.000 2.146 93 F HA -0.142 4.383 4.527 -0.003 0.000 0.298 93 F C 2.559 178.109 175.800 -0.418 0.000 1.096 93 F CA 0.457 58.069 58.000 -0.647 0.000 1.275 93 F CB -0.668 37.365 39.000 -1.611 0.000 1.008 93 F HN -0.194 nan 8.300 nan 0.000 0.480 94 V N -0.543 119.409 119.914 0.062 0.000 2.255 94 V HA -0.358 3.760 4.120 -0.003 0.000 0.247 94 V C 2.095 178.330 176.094 0.234 0.000 1.051 94 V CA 2.242 64.695 62.300 0.255 0.000 1.018 94 V CB -0.936 31.055 31.823 0.279 0.000 0.641 94 V HN 0.439 nan 8.190 nan 0.000 0.445 95 Y N 1.189 121.548 120.300 0.100 0.000 2.181 95 Y HA -0.244 4.305 4.550 -0.003 0.000 0.288 95 Y C 2.686 178.659 175.900 0.123 0.000 1.146 95 Y CA 1.976 60.128 58.100 0.087 0.000 1.164 95 Y CB -0.312 38.167 38.460 0.033 0.000 0.982 95 Y HN 0.222 nan 8.280 nan 0.000 0.515 96 S N -0.479 115.326 115.700 0.174 0.000 2.355 96 S HA -0.184 4.284 4.470 -0.003 0.000 0.222 96 S C 1.460 176.267 174.600 0.344 0.000 1.031 96 S CA 1.427 59.772 58.200 0.243 0.000 0.993 96 S CB -0.601 62.768 63.200 0.282 0.000 0.859 96 S HN 0.642 nan 8.310 nan 0.000 0.453 97 W N 2.261 123.605 121.300 0.074 0.000 2.436 97 W HA 0.115 4.773 4.660 -0.003 0.000 0.284 97 W C 2.382 178.884 176.519 -0.029 0.000 1.225 97 W CA -0.233 57.147 57.345 0.058 0.000 1.271 97 W CB -1.099 28.485 29.460 0.208 0.000 1.114 97 W HN 0.411 nan 8.180 nan 0.000 0.559 98 Q N -0.012 119.897 119.800 0.182 0.000 2.050 98 Q HA -0.197 4.141 4.340 -0.003 0.000 0.202 98 Q C 2.294 178.237 176.000 -0.094 0.000 0.980 98 Q CA 1.711 57.535 55.803 0.035 0.000 0.840 98 Q CB -0.467 28.281 28.738 0.017 0.000 0.898 98 Q HN 0.257 nan 8.270 nan 0.000 0.424 99 R N 0.653 121.026 120.500 -0.212 0.000 2.096 99 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 99 R C 2.220 178.352 176.300 -0.280 0.000 1.127 99 R CA 0.939 56.890 56.100 -0.248 0.000 0.968 99 R CB -0.209 29.916 30.300 -0.291 0.000 0.861 99 R HN 0.228 nan 8.270 nan 0.000 0.440 100 L N 0.606 121.545 121.223 -0.473 0.000 2.046 100 L HA -0.041 4.297 4.340 -0.003 0.000 0.208 100 L C 2.184 178.909 176.870 -0.243 0.000 1.077 100 L CA 2.177 56.678 54.840 -0.566 0.000 0.747 100 L CB -0.527 41.191 42.059 -0.568 0.000 0.896 100 L HN 0.236 nan 8.230 nan 0.000 0.432 101 A N -1.434 121.298 122.820 -0.147 0.000 2.016 101 A HA -0.101 4.217 4.320 -0.003 0.000 0.217 101 A C 1.036 178.577 177.584 -0.071 0.000 1.162 101 A CA 0.589 52.574 52.037 -0.086 0.000 0.662 101 A CB -0.733 18.248 19.000 -0.032 0.000 0.812 101 A HN 0.500 nan 8.150 nan 0.000 0.450 102 D N 0.047 120.401 120.400 -0.076 0.000 2.450 102 D HA 0.104 4.742 4.640 -0.003 0.000 0.247 102 D C -1.634 174.638 176.300 -0.048 0.000 1.162 102 D CA -1.678 52.290 54.000 -0.053 0.000 0.879 102 D CB 1.076 41.841 40.800 -0.059 0.000 1.163 102 D HN 0.036 nan 8.370 nan 0.000 0.472 103 P HA -0.078 nan 4.420 nan 0.000 0.222 103 P C 0.643 177.930 177.300 -0.021 0.000 1.147 103 P CA 1.033 64.116 63.100 -0.027 0.000 0.790 103 P CB 0.210 31.899 31.700 -0.019 0.000 0.780 104 N N -1.476 117.214 118.700 -0.017 0.000 2.309 104 N HA -0.078 4.660 4.740 -0.003 0.000 0.182 104 N C 1.366 176.876 175.510 -0.001 0.000 1.018 104 N CA 1.172 54.218 53.050 -0.006 0.000 0.876 104 N CB -0.378 38.108 38.487 -0.002 0.000 0.972 104 N HN 0.084 nan 8.380 nan 0.000 0.434 105 T N 0.202 114.751 114.554 -0.008 0.000 2.915 105 T HA 0.012 4.360 4.350 -0.003 0.000 0.269 105 T C 1.047 175.750 174.700 0.005 0.000 1.071 105 T CA 0.856 62.962 62.100 0.010 0.000 1.132 105 T CB -0.287 68.575 68.868 -0.010 0.000 0.878 105 T HN 0.383 nan 8.240 nan 0.000 0.479 106 A N 1.599 124.408 122.820 -0.018 0.000 2.739 106 A HA -0.143 4.176 4.320 -0.003 0.000 0.296 106 A C 0.887 178.447 177.584 -0.041 0.000 1.488 106 A CA 0.653 52.670 52.037 -0.032 0.000 0.746 106 A CB -2.217 16.766 19.000 -0.028 0.000 1.047 106 A HN 0.517 nan 8.150 nan 0.000 0.477 107 S N 0.299 115.980 115.700 -0.032 0.000 2.564 107 S HA 0.502 4.970 4.470 -0.003 0.000 0.278 107 S C -0.133 174.442 174.600 -0.041 0.000 1.333 107 S CA -0.697 57.499 58.200 -0.007 0.000 1.048 107 S CB 0.677 63.879 63.200 0.003 0.000 0.900 107 S HN 0.434 nan 8.310 nan 0.000 0.505 108 P HA -0.045 nan 4.420 nan 0.000 0.226 108 P C -0.044 177.209 177.300 -0.079 0.000 1.153 108 P CA 1.065 64.088 63.100 -0.127 0.000 0.777 108 P CB -0.063 31.547 31.700 -0.152 0.000 0.794 109 Y N -0.666 119.635 120.300 0.002 0.000 2.751 109 Y HA 0.466 5.014 4.550 -0.003 0.000 0.289 109 Y C 2.118 177.974 175.900 -0.073 0.000 1.110 109 Y CA -0.308 57.795 58.100 0.004 0.000 1.251 109 Y CB -0.336 38.139 38.460 0.026 0.000 1.178 109 Y HN -0.063 nan 8.280 nan 0.000 0.540 110 A N -0.877 121.944 122.820 0.000 0.000 1.972 110 A HA -0.149 4.169 4.320 -0.003 0.000 0.219 110 A C 2.246 179.754 177.584 -0.127 0.000 1.169 110 A CA 1.989 53.986 52.037 -0.067 0.000 0.635 110 A CB -0.442 18.513 19.000 -0.075 0.000 0.810 110 A HN 0.337 nan 8.150 nan 0.000 0.446 111 S N -1.758 113.830 115.700 -0.187 0.000 2.515 111 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 111 S C 1.499 175.617 174.600 -0.805 0.000 0.987 111 S CA 0.594 58.557 58.200 -0.395 0.000 0.936 111 S CB -0.500 62.504 63.200 -0.326 0.000 0.766 111 S HN 0.655 nan 8.310 nan 0.000 0.528 112 Y N 2.190 122.107 120.300 -0.638 0.000 2.274 112 Y HA -0.055 4.493 4.550 -0.003 0.000 0.290 112 Y C 1.648 177.315 175.900 -0.388 0.000 1.145 112 Y CA 1.037 58.815 58.100 -0.537 0.000 1.203 112 Y CB -0.288 38.097 38.460 -0.126 0.000 0.984 112 Y HN 0.223 nan 8.280 nan 0.000 0.533 113 L N -0.762 120.307 121.223 -0.257 0.000 2.313 113 L HA -0.172 4.166 4.340 -0.003 0.000 0.214 113 L C 2.135 178.869 176.870 -0.226 0.000 1.119 113 L CA 0.889 55.597 54.840 -0.221 0.000 0.809 113 L CB -0.403 41.565 42.059 -0.151 0.000 0.933 113 L HN 0.229 nan 8.230 nan 0.000 0.449 114 Q N -1.042 118.579 119.800 -0.298 0.000 2.137 114 Q HA -0.140 4.198 4.340 -0.003 0.000 0.198 114 Q C 2.052 177.841 176.000 -0.353 0.000 0.960 114 Q CA 1.148 56.773 55.803 -0.296 0.000 0.847 114 Q CB -0.053 28.566 28.738 -0.198 0.000 0.915 114 Q HN 0.423 nan 8.270 nan 0.000 0.448 115 Y N -0.003 120.133 120.300 -0.273 0.000 2.224 115 Y HA -0.061 4.487 4.550 -0.003 0.000 0.289 115 Y C 2.398 178.216 175.900 -0.135 0.000 1.146 115 Y CA 1.089 59.075 58.100 -0.189 0.000 1.182 115 Y CB -1.088 37.280 38.460 -0.154 0.000 0.983 115 Y HN 0.133 nan 8.280 nan 0.000 0.524 116 G N -1.977 106.798 108.800 -0.043 0.000 2.813 116 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.209 116 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.209 116 G C -0.005 174.984 174.900 0.148 0.000 1.150 116 G CA 0.303 45.496 45.100 0.154 0.000 0.785 116 G HN 0.641 nan 8.290 nan 0.000 0.535 117 H N -0.626 118.455 119.070 0.019 0.000 2.756 117 H HA -0.134 4.420 4.556 -0.003 0.000 0.315 117 H C 0.334 175.643 175.328 -0.032 0.000 1.210 117 H CA 0.587 56.635 56.048 0.000 0.000 1.150 117 H CB -1.939 27.823 29.762 -0.000 0.000 1.463 117 H HN 0.355 nan 8.280 nan 0.000 0.427 118 I N 0.610 121.183 120.570 0.006 0.000 2.692 118 I HA 0.129 4.297 4.170 -0.003 0.000 0.284 118 I C 1.458 177.596 176.117 0.035 0.000 1.159 118 I CA 0.286 61.600 61.300 0.024 0.000 1.423 118 I CB 0.708 38.757 38.000 0.080 0.000 1.380 118 I HN 0.368 nan 8.210 nan 0.000 0.580 119 A N 5.406 128.248 122.820 0.037 0.000 2.540 119 A HA 0.040 4.358 4.320 -0.003 0.000 0.239 119 A C 0.990 178.596 177.584 0.037 0.000 1.061 119 A CA 0.065 52.125 52.037 0.037 0.000 0.758 119 A CB -0.178 18.839 19.000 0.029 0.000 0.991 119 A HN 0.958 nan 8.150 nan 0.000 0.502 120 N N -0.479 118.240 118.700 0.032 0.000 2.909 120 N HA -0.208 4.530 4.740 -0.003 0.000 0.242 120 N C 0.483 176.004 175.510 0.019 0.000 0.975 120 N CA 1.185 54.251 53.050 0.027 0.000 0.921 120 N CB -1.528 36.976 38.487 0.029 0.000 1.112 120 N HN 0.771 nan 8.380 nan 0.000 0.581 121 I N 1.484 122.061 120.570 0.012 0.000 2.252 121 I HA -0.146 4.022 4.170 -0.003 0.000 0.245 121 I C 1.667 177.775 176.117 -0.015 0.000 1.102 121 I CA 1.778 63.073 61.300 -0.008 0.000 1.385 121 I CB -0.117 37.861 38.000 -0.036 0.000 1.064 121 I HN 0.071 nan 8.210 nan 0.000 0.414 122 D N 0.672 121.067 120.400 -0.009 0.000 2.117 122 D HA -0.187 4.451 4.640 -0.003 0.000 0.197 122 D C 1.764 178.063 176.300 -0.001 0.000 0.987 122 D CA 1.483 55.480 54.000 -0.006 0.000 0.829 122 D CB -0.393 40.413 40.800 0.009 0.000 0.961 122 D HN 0.404 nan 8.370 nan 0.000 0.460 123 D N 0.316 120.720 120.400 0.006 0.000 2.178 123 D HA -0.065 4.574 4.640 -0.003 0.000 0.202 123 D C 2.302 178.603 176.300 0.003 0.000 0.974 123 D CA 0.294 54.298 54.000 0.006 0.000 0.841 123 D CB -0.122 40.684 40.800 0.011 0.000 0.953 123 D HN 0.292 nan 8.370 nan 0.000 0.478 124 I N 0.582 121.153 120.570 0.001 0.000 2.252 124 I HA -0.203 3.965 4.170 -0.003 0.000 0.245 124 I C 2.395 178.505 176.117 -0.010 0.000 1.102 124 I CA 0.685 61.984 61.300 -0.002 0.000 1.385 124 I CB -0.060 37.941 38.000 0.001 0.000 1.064 124 I HN -0.073 nan 8.210 nan 0.000 0.414 125 I N 0.729 121.288 120.570 -0.017 0.000 2.286 125 I HA -0.251 3.918 4.170 -0.003 0.000 0.248 125 I C 2.497 178.605 176.117 -0.015 0.000 1.115 125 I CA 1.223 62.509 61.300 -0.024 0.000 1.392 125 I CB -0.336 37.644 38.000 -0.034 0.000 1.065 125 I HN 0.169 nan 8.210 nan 0.000 0.418 126 A N 0.247 123.062 122.820 -0.009 0.000 2.239 126 A HA 0.190 4.508 4.320 -0.003 0.000 0.209 126 A C 1.880 179.462 177.584 -0.003 0.000 1.171 126 A CA 0.876 52.911 52.037 -0.004 0.000 0.768 126 A CB -0.794 18.206 19.000 -0.000 0.000 0.790 126 A HN 0.599 nan 8.150 nan 0.000 0.478 127 G N -0.709 108.089 108.800 -0.004 0.000 2.148 127 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.254 127 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.254 127 G C 0.850 175.751 174.900 0.002 0.000 0.981 127 G CA 0.868 45.967 45.100 -0.002 0.000 0.670 127 G HN 0.571 nan 8.290 nan 0.000 0.528 128 K N -0.462 119.940 120.400 0.003 0.000 2.262 128 K HA 0.146 4.464 4.320 -0.003 0.000 0.200 128 K C 1.087 177.692 176.600 0.007 0.000 1.049 128 K CA 0.770 57.060 56.287 0.005 0.000 0.979 128 K CB 0.201 32.705 32.500 0.006 0.000 0.773 128 K HN 0.361 nan 8.250 nan 0.000 0.474 129 K N 1.051 121.456 120.400 0.008 0.000 2.375 129 K HA 0.317 4.635 4.320 -0.003 0.000 0.249 129 K C -2.742 173.864 176.600 0.010 0.000 0.942 129 K CA -2.256 54.037 56.287 0.011 0.000 0.806 129 K CB 1.882 34.390 32.500 0.014 0.000 1.227 129 K HN -0.169 nan 8.250 nan 0.000 0.430 130 P HA 0.013 nan 4.420 nan 0.000 0.272 130 P C 0.009 177.319 177.300 0.016 0.000 1.230 130 P CA -0.065 63.043 63.100 0.013 0.000 0.788 130 P CB 0.943 32.653 31.700 0.017 0.000 0.949 131 A N 2.157 124.985 122.820 0.013 0.000 2.019 131 A HA -0.145 4.173 4.320 -0.003 0.000 0.219 131 A C 1.893 179.500 177.584 0.037 0.000 1.164 131 A CA 2.168 54.215 52.037 0.017 0.000 0.644 131 A CB -1.886 17.111 19.000 -0.004 0.000 0.805 131 A HN 0.694 nan 8.150 nan 0.000 0.449 132 T N -2.737 111.841 114.554 0.039 0.000 3.051 132 T HA -0.081 4.267 4.350 -0.003 0.000 0.269 132 T C 0.825 175.557 174.700 0.053 0.000 1.127 132 T CA 1.348 63.480 62.100 0.053 0.000 1.107 132 T CB -0.296 68.602 68.868 0.050 0.000 0.898 132 T HN 0.334 nan 8.240 nan 0.000 0.517 133 D N 0.410 120.837 120.400 0.044 0.000 2.349 133 D HA 0.219 4.857 4.640 -0.003 0.000 0.215 133 D C 0.622 176.952 176.300 0.050 0.000 1.016 133 D CA -0.255 53.770 54.000 0.042 0.000 0.870 133 D CB -0.336 40.483 40.800 0.031 0.000 0.917 133 D HN 0.343 nan 8.370 nan 0.000 0.524 134 L N 0.770 122.031 121.223 0.064 0.000 2.554 134 L HA 0.123 4.461 4.340 -0.003 0.000 0.293 134 L C 1.344 178.265 176.870 0.084 0.000 1.252 134 L CA 0.352 55.242 54.840 0.084 0.000 0.862 134 L CB 0.626 42.758 42.059 0.122 0.000 1.113 134 L HN 0.049 nan 8.230 nan 0.000 0.510 135 G N 5.111 113.959 108.800 0.079 0.000 3.325 135 G HA2 0.383 4.341 3.960 -0.003 0.000 0.242 135 G HA3 0.383 4.341 3.960 -0.003 0.000 0.242 135 G C -0.319 174.606 174.900 0.042 0.000 1.120 135 G CA 0.398 45.530 45.100 0.054 0.000 1.778 135 G HN 0.753 nan 8.290 nan 0.000 0.610 136 V N -2.500 117.443 119.914 0.047 0.000 2.914 136 V HA 0.981 5.099 4.120 -0.003 0.000 0.314 136 V C -0.741 175.322 176.094 -0.052 0.000 1.084 136 V CA -1.564 60.698 62.300 -0.064 0.000 0.963 136 V CB 2.129 33.975 31.823 0.040 0.000 1.025 136 V HN 0.463 nan 8.190 nan 0.000 0.432 137 K N 1.969 122.269 120.400 -0.167 0.000 2.562 137 K HA 0.860 5.178 4.320 -0.003 0.000 0.267 137 K C -1.012 175.587 176.600 -0.002 0.000 0.938 137 K CA -0.479 55.793 56.287 -0.025 0.000 0.840 137 K CB 2.260 34.753 32.500 -0.012 0.000 1.390 137 K HN 1.307 nan 8.250 nan 0.000 0.428 138 A N 3.191 126.047 122.820 0.060 0.000 2.279 138 A HA 0.362 4.680 4.320 -0.003 0.000 0.306 138 A C 0.650 178.234 177.584 -0.000 0.000 1.300 138 A CA -0.861 51.173 52.037 -0.004 0.000 0.925 138 A CB -0.331 18.514 19.000 -0.259 0.000 1.152 138 A HN 0.804 nan 8.150 nan 0.000 0.544 139 L N 1.128 122.355 121.223 0.007 0.000 2.217 139 L HA 0.067 4.405 4.340 -0.003 0.000 0.211 139 L C 0.620 177.514 176.870 0.040 0.000 1.107 139 L CA 1.119 55.974 54.840 0.025 0.000 0.783 139 L CB -0.466 41.607 42.059 0.024 0.000 0.919 139 L HN 0.927 nan 8.230 nan 0.000 0.442 140 D N -4.772 115.641 120.400 0.022 0.000 2.865 140 D HA 0.035 4.673 4.640 -0.003 0.000 0.343 140 D C -0.045 176.222 176.300 -0.056 0.000 1.372 140 D CA -0.601 53.422 54.000 0.039 0.000 0.862 140 D CB 0.082 40.925 40.800 0.072 0.000 1.425 140 D HN -0.338 nan 8.370 nan 0.000 0.501 141 D N -1.529 118.827 120.400 -0.073 0.000 2.218 141 D HA -0.078 4.560 4.640 -0.003 0.000 0.204 141 D C 0.629 176.639 176.300 -0.483 0.000 0.976 141 D CA 1.246 55.081 54.000 -0.275 0.000 0.853 141 D CB -0.065 40.522 40.800 -0.356 0.000 0.939 141 D HN 0.388 nan 8.370 nan 0.000 0.481 142 H N -1.192 117.918 119.070 0.066 0.000 2.528 142 H HA 0.293 4.847 4.556 -0.003 0.000 0.282 142 H C -0.179 175.202 175.328 0.090 0.000 1.097 142 H CA 0.171 56.263 56.048 0.073 0.000 1.121 142 H CB 0.406 30.215 29.762 0.078 0.000 1.590 142 H HN -0.097 nan 8.280 nan 0.000 0.553 143 T N 1.295 115.925 114.554 0.127 0.000 2.890 143 T HA 0.213 4.561 4.350 -0.003 0.000 0.295 143 T C -1.057 173.713 174.700 0.116 0.000 0.993 143 T CA -0.530 61.634 62.100 0.108 0.000 0.979 143 T CB 1.217 70.146 68.868 0.102 0.000 0.967 143 T HN 0.027 nan 8.240 nan 0.000 0.441 144 F N 3.025 122.950 119.950 -0.040 0.000 2.402 144 F HA 0.545 5.070 4.527 -0.003 0.000 0.355 144 F C 0.054 175.897 175.800 0.072 0.000 1.123 144 F CA -1.308 56.671 58.000 -0.036 0.000 1.021 144 F CB 1.025 39.945 39.000 -0.133 0.000 1.160 144 F HN 0.539 nan 8.300 nan 0.000 0.451 145 E N 5.575 125.533 120.200 -0.404 0.000 2.158 145 E HA 0.581 4.929 4.350 -0.003 0.000 0.271 145 E C -1.749 174.609 176.600 -0.404 0.000 0.911 145 E CA -0.700 55.534 56.400 -0.277 0.000 0.767 145 E CB 1.752 31.367 29.700 -0.142 0.000 1.120 145 E HN 0.487 nan 8.360 nan 0.000 0.405 146 V N 3.361 123.182 119.914 -0.155 0.000 2.555 146 V HA 0.392 4.511 4.120 -0.003 0.000 0.302 146 V C -0.191 175.905 176.094 0.004 0.000 1.038 146 V CA -0.700 61.552 62.300 -0.080 0.000 0.887 146 V CB 1.965 33.871 31.823 0.139 0.000 0.991 146 V HN 0.719 nan 8.190 nan 0.000 0.434 147 T N 6.073 120.620 114.554 -0.013 0.000 2.779 147 T HA 0.677 5.025 4.350 -0.003 0.000 0.280 147 T C -0.347 174.349 174.700 -0.008 0.000 0.987 147 T CA -0.312 61.788 62.100 0.000 0.000 0.966 147 T CB 0.913 69.778 68.868 -0.004 0.000 0.933 147 T HN 0.367 nan 8.240 nan 0.000 0.442 148 L N 1.889 123.108 121.223 -0.006 0.000 2.352 148 L HA 0.491 4.829 4.340 -0.003 0.000 0.269 148 L C 1.423 178.310 176.870 0.028 0.000 1.034 148 L CA -0.884 53.950 54.840 -0.010 0.000 0.806 148 L CB 1.529 43.562 42.059 -0.044 0.000 1.244 148 L HN 0.737 nan 8.230 nan 0.000 0.447 149 S N -1.693 114.040 115.700 0.055 0.000 2.524 149 S HA 0.221 4.689 4.470 -0.003 0.000 0.216 149 S C 0.370 174.989 174.600 0.032 0.000 0.987 149 S CA -0.199 58.030 58.200 0.049 0.000 0.909 149 S CB 0.118 63.359 63.200 0.069 0.000 0.781 149 S HN 0.608 nan 8.310 nan 0.000 0.521 150 E N 1.173 121.383 120.200 0.017 0.000 2.429 150 E HA 0.453 4.801 4.350 -0.003 0.000 0.276 150 E C -3.302 173.304 176.600 0.008 0.000 0.953 150 E CA -2.416 53.972 56.400 -0.021 0.000 0.787 150 E CB 1.466 31.101 29.700 -0.108 0.000 1.307 150 E HN -0.013 nan 8.360 nan 0.000 0.458 151 P HA 0.152 nan 4.420 nan 0.000 0.276 151 P C -0.495 176.836 177.300 0.052 0.000 1.253 151 P CA -0.208 62.972 63.100 0.133 0.000 0.766 151 P CB 0.422 32.231 31.700 0.181 0.000 0.845 152 V N 7.256 127.226 119.914 0.094 0.000 2.340 152 V HA 0.191 4.309 4.120 -0.003 0.000 0.277 152 V C -1.621 174.401 176.094 -0.121 0.000 1.017 152 V CA -1.385 60.808 62.300 -0.179 0.000 0.820 152 V CB 1.694 33.375 31.823 -0.237 0.000 1.028 152 V HN 0.376 nan 8.190 nan 0.000 0.436 153 P HA -0.075 nan 4.420 nan 0.000 0.221 153 P C 0.881 178.188 177.300 0.012 0.000 1.150 153 P CA 1.013 63.808 63.100 -0.509 0.000 0.800 153 P CB 0.006 31.152 31.700 -0.924 0.000 0.787 154 Y N -4.252 116.055 120.300 0.013 0.000 2.532 154 Y HA 0.357 4.906 4.550 -0.003 0.000 0.283 154 Y C 1.687 177.391 175.900 -0.327 0.000 1.181 154 Y CA -1.167 56.846 58.100 -0.145 0.000 1.256 154 Y CB -1.502 36.889 38.460 -0.115 0.000 1.112 154 Y HN -0.219 nan 8.280 nan 0.000 0.521 155 F N 2.324 121.946 119.950 -0.546 0.000 2.091 155 F HA -0.289 4.237 4.527 -0.003 0.000 0.299 155 F C 2.397 177.837 175.800 -0.600 0.000 1.103 155 F CA 1.857 59.446 58.000 -0.685 0.000 1.228 155 F CB -0.783 37.631 39.000 -0.978 0.000 0.984 155 F HN 0.320 nan 8.300 nan 0.000 0.477 156 Y N 0.047 119.920 120.300 -0.712 0.000 2.315 156 Y HA -0.117 4.431 4.550 -0.003 0.000 0.288 156 Y C 1.988 177.667 175.900 -0.368 0.000 1.154 156 Y CA 1.469 59.248 58.100 -0.535 0.000 1.229 156 Y CB -1.413 36.907 38.460 -0.233 0.000 0.980 156 Y HN 0.030 nan 8.280 nan 0.000 0.540 157 K N 0.163 120.033 120.400 -0.884 0.000 2.283 157 K HA -0.072 4.246 4.320 -0.003 0.000 0.202 157 K C 1.641 178.055 176.600 -0.310 0.000 1.048 157 K CA 1.181 57.180 56.287 -0.481 0.000 0.948 157 K CB -0.217 32.065 32.500 -0.363 0.000 0.742 157 K HN 0.292 nan 8.250 nan 0.000 0.458 158 L N 0.753 121.646 121.223 -0.549 0.000 2.201 158 L HA -0.113 4.225 4.340 -0.003 0.000 0.212 158 L C 1.769 178.578 176.870 -0.102 0.000 1.105 158 L CA 1.346 55.922 54.840 -0.439 0.000 0.775 158 L CB -0.320 41.292 42.059 -0.746 0.000 0.913 158 L HN 0.134 nan 8.230 nan 0.000 0.440 159 L N -0.746 120.328 121.223 -0.249 0.000 2.622 159 L HA -0.063 4.275 4.340 -0.003 0.000 0.233 159 L C 1.988 178.869 176.870 0.019 0.000 1.156 159 L CA 0.190 54.955 54.840 -0.124 0.000 0.866 159 L CB -0.630 41.271 42.059 -0.263 0.000 0.980 159 L HN 0.254 nan 8.230 nan 0.000 0.448 160 V N -4.719 115.236 119.914 0.069 0.000 3.461 160 V HA -0.012 4.106 4.120 -0.003 0.000 0.267 160 V C 1.307 177.470 176.094 0.115 0.000 1.186 160 V CA 0.096 62.472 62.300 0.127 0.000 1.154 160 V CB -0.972 30.950 31.823 0.165 0.000 0.802 160 V HN 0.346 nan 8.190 nan 0.000 0.474 161 H N 1.667 120.719 119.070 -0.030 0.000 2.629 161 H HA 0.229 4.783 4.556 -0.003 0.000 0.357 161 H C -1.796 173.406 175.328 -0.209 0.000 1.121 161 H CA -1.330 54.602 56.048 -0.194 0.000 1.406 161 H CB 2.144 31.648 29.762 -0.431 0.000 1.456 161 H HN 0.100 nan 8.280 nan 0.000 0.579 162 P HA -0.094 nan 4.420 nan 0.000 0.218 162 P C 1.305 178.428 177.300 -0.296 0.000 1.149 162 P CA 1.091 63.953 63.100 -0.396 0.000 0.817 162 P CB 0.245 31.677 31.700 -0.446 0.000 0.785 163 S N -0.613 114.849 115.700 -0.397 0.000 2.442 163 S HA -0.071 4.397 4.470 -0.003 0.000 0.236 163 S C 1.510 176.097 174.600 -0.021 0.000 1.007 163 S CA 1.354 59.467 58.200 -0.145 0.000 0.965 163 S CB -0.864 62.194 63.200 -0.236 0.000 0.773 163 S HN 0.144 nan 8.310 nan 0.000 0.504 164 V N -1.087 118.807 119.914 -0.033 0.000 3.271 164 V HA 0.346 4.464 4.120 -0.003 0.000 0.327 164 V C 0.345 176.709 176.094 0.448 0.000 1.389 164 V CA -0.577 61.787 62.300 0.106 0.000 1.156 164 V CB -0.412 31.343 31.823 -0.113 0.000 1.103 164 V HN 0.098 nan 8.190 nan 0.000 0.453 165 S N 3.338 119.184 115.700 0.243 0.000 2.592 165 S HA 0.434 4.902 4.470 -0.003 0.000 0.271 165 S C -2.102 172.566 174.600 0.113 0.000 1.326 165 S CA -0.434 57.899 58.200 0.221 0.000 1.024 165 S CB 0.967 64.247 63.200 0.133 0.000 0.921 165 S HN 0.484 nan 8.310 nan 0.000 0.527 166 P HA 0.290 nan 4.420 nan 0.000 0.274 166 P C -0.862 176.470 177.300 0.054 0.000 1.237 166 P CA -0.429 62.544 63.100 -0.213 0.000 0.793 166 P CB 0.506 31.871 31.700 -0.559 0.000 0.977 167 V N -2.580 117.354 119.914 0.033 0.000 2.864 167 V HA 0.667 4.785 4.120 -0.003 0.000 0.314 167 V C -2.657 173.298 176.094 -0.232 0.000 1.073 167 V CA -2.965 59.243 62.300 -0.153 0.000 0.956 167 V CB 1.751 33.275 31.823 -0.499 0.000 1.023 167 V HN 0.358 nan 8.190 nan 0.000 0.435 168 P HA 0.285 nan 4.420 nan 0.000 0.283 168 P C 0.289 177.181 177.300 -0.680 0.000 1.412 168 P CA -0.322 62.222 63.100 -0.928 0.000 0.912 168 P CB 1.380 32.457 31.700 -1.039 0.000 1.132 169 K N 3.249 123.237 120.400 -0.687 0.000 2.089 169 K HA -0.209 4.109 4.320 -0.003 0.000 0.210 169 K C 1.768 178.068 176.600 -0.500 0.000 1.048 169 K CA 2.408 58.212 56.287 -0.805 0.000 0.926 169 K CB -0.225 31.582 32.500 -1.154 0.000 0.714 169 K HN 0.408 nan 8.250 nan 0.000 0.448 170 S N 0.108 115.565 115.700 -0.405 0.000 2.382 170 S HA -0.129 4.339 4.470 -0.003 0.000 0.228 170 S C 2.167 176.662 174.600 -0.175 0.000 1.027 170 S CA 0.975 59.019 58.200 -0.261 0.000 0.991 170 S CB -0.386 62.692 63.200 -0.204 0.000 0.823 170 S HN 0.437 nan 8.310 nan 0.000 0.469 171 A N 1.547 124.288 122.820 -0.132 0.000 1.897 171 A HA 0.158 4.476 4.320 -0.003 0.000 0.215 171 A C 2.420 180.052 177.584 0.080 0.000 1.181 171 A CA 1.316 53.442 52.037 0.149 0.000 0.620 171 A CB -1.068 18.063 19.000 0.218 0.000 0.821 171 A HN 0.409 nan 8.150 nan 0.000 0.443 172 V N 0.717 120.450 119.914 -0.302 0.000 2.287 172 V HA -0.262 3.856 4.120 -0.003 0.000 0.248 172 V C 2.534 178.566 176.094 -0.103 0.000 1.053 172 V CA 2.253 64.335 62.300 -0.365 0.000 1.027 172 V CB -0.783 30.738 31.823 -0.504 0.000 0.646 172 V HN 0.568 nan 8.190 nan 0.000 0.447 173 E N 0.105 120.223 120.200 -0.137 0.000 2.110 173 E HA -0.267 4.081 4.350 -0.003 0.000 0.193 173 E C 2.200 178.710 176.600 -0.149 0.000 0.988 173 E CA 1.541 57.877 56.400 -0.108 0.000 0.804 173 E CB -0.123 29.494 29.700 -0.138 0.000 0.745 173 E HN 0.631 nan 8.360 nan 0.000 0.458 174 K N -0.021 120.226 120.400 -0.255 0.000 2.098 174 K HA -0.022 4.296 4.320 -0.003 0.000 0.203 174 K C 1.383 177.636 176.600 -0.579 0.000 1.051 174 K CA 0.687 56.668 56.287 -0.510 0.000 0.957 174 K CB 0.074 32.099 32.500 -0.791 0.000 0.738 174 K HN -0.041 nan 8.250 nan 0.000 0.447 175 F N 0.633 120.623 119.950 0.066 0.000 2.695 175 F HA 0.348 4.873 4.527 -0.003 0.000 0.303 175 F C 1.438 177.323 175.800 0.143 0.000 1.091 175 F CA 0.146 58.213 58.000 0.111 0.000 1.300 175 F CB 0.282 39.376 39.000 0.157 0.000 1.071 175 F HN 0.286 nan 8.300 nan 0.000 0.578 176 G N 1.127 110.069 108.800 0.236 0.000 2.651 176 G HA2 -0.429 3.529 3.960 -0.003 0.000 0.315 176 G HA3 -0.429 3.529 3.960 -0.003 0.000 0.315 176 G C 0.966 176.080 174.900 0.356 0.000 1.258 176 G CA 0.962 46.198 45.100 0.225 0.000 1.002 176 G HN 0.242 nan 8.290 nan 0.000 0.551 177 D N 1.004 121.553 120.400 0.248 0.000 2.263 177 D HA -0.004 4.634 4.640 -0.003 0.000 0.208 177 D C 2.128 178.530 176.300 0.169 0.000 0.971 177 D CA 1.096 55.222 54.000 0.211 0.000 0.867 177 D CB -0.015 40.856 40.800 0.119 0.000 0.929 177 D HN 0.418 nan 8.370 nan 0.000 0.492 178 K N 0.758 121.278 120.400 0.200 0.000 2.469 178 K HA 0.021 4.339 4.320 -0.003 0.000 0.201 178 K C 1.658 178.346 176.600 0.148 0.000 1.028 178 K CA -0.278 56.081 56.287 0.121 0.000 1.170 178 K CB -0.038 32.531 32.500 0.115 0.000 0.874 178 K HN 0.458 nan 8.250 nan 0.000 0.507 179 W N 1.604 122.990 121.300 0.144 0.000 2.465 179 W HA -0.135 4.523 4.660 -0.003 0.000 0.268 179 W C 0.873 177.441 176.519 0.081 0.000 1.242 179 W CA 1.426 58.848 57.345 0.129 0.000 1.248 179 W CB -0.920 28.648 29.460 0.179 0.000 1.118 179 W HN -0.036 nan 8.180 nan 0.000 0.587 180 T N -0.954 113.300 114.554 -0.501 0.000 3.107 180 T HA 0.036 4.384 4.350 -0.003 0.000 0.249 180 T C 0.818 175.476 174.700 -0.070 0.000 1.096 180 T CA -0.077 61.731 62.100 -0.488 0.000 1.012 180 T CB -0.145 68.346 68.868 -0.628 0.000 0.977 180 T HN -0.123 nan 8.240 nan 0.000 0.527 181 Q N 2.027 121.810 119.800 -0.029 0.000 2.395 181 Q HA 0.190 4.528 4.340 -0.003 0.000 0.271 181 Q C -1.609 174.395 176.000 0.008 0.000 1.026 181 Q CA -2.195 53.623 55.803 0.024 0.000 0.900 181 Q CB 0.818 29.530 28.738 -0.043 0.000 1.266 181 Q HN 0.138 nan 8.270 nan 0.000 0.430 182 P HA -0.221 nan 4.420 nan 0.000 0.217 182 P C 0.576 177.866 177.300 -0.017 0.000 1.151 182 P CA 2.248 65.363 63.100 0.026 0.000 0.849 182 P CB 0.194 31.924 31.700 0.049 0.000 0.787 183 A N -1.527 121.261 122.820 -0.054 0.000 2.119 183 A HA -0.078 4.240 4.320 -0.003 0.000 0.216 183 A C 1.873 179.361 177.584 -0.159 0.000 1.152 183 A CA 1.221 53.208 52.037 -0.084 0.000 0.708 183 A CB -0.651 18.295 19.000 -0.090 0.000 0.805 183 A HN 0.152 nan 8.150 nan 0.000 0.460 184 N N -0.981 117.587 118.700 -0.219 0.000 2.407 184 N HA 0.167 4.905 4.740 -0.003 0.000 0.182 184 N C 0.498 175.968 175.510 -0.067 0.000 1.079 184 N CA -0.184 52.644 53.050 -0.371 0.000 0.882 184 N CB 0.127 38.186 38.487 -0.713 0.000 1.106 184 N HN 0.498 nan 8.380 nan 0.000 0.461 185 I N 1.943 122.530 120.570 0.029 0.000 2.872 185 I HA -0.066 4.103 4.170 -0.003 0.000 0.291 185 I C -0.618 175.616 176.117 0.195 0.000 1.216 185 I CA 0.232 61.640 61.300 0.181 0.000 1.424 185 I CB 0.615 38.662 38.000 0.078 0.000 1.351 185 I HN -0.290 nan 8.210 nan 0.000 0.592 186 V N 6.036 126.140 119.914 0.317 0.000 2.588 186 V HA 0.494 4.612 4.120 -0.003 0.000 0.304 186 V C -0.116 176.248 176.094 0.450 0.000 1.042 186 V CA -0.416 62.042 62.300 0.263 0.000 0.877 186 V CB 1.928 33.802 31.823 0.085 0.000 0.996 186 V HN 0.879 nan 8.190 nan 0.000 0.425 187 T N 0.179 114.973 114.554 0.400 0.000 2.906 187 T HA 0.477 4.825 4.350 -0.003 0.000 0.295 187 T C 0.014 174.880 174.700 0.277 0.000 1.075 187 T CA -0.688 61.544 62.100 0.221 0.000 1.005 187 T CB 2.075 70.812 68.868 -0.218 0.000 1.136 187 T HN 0.641 nan 8.240 nan 0.000 0.498 188 N N -0.157 118.576 118.700 0.054 0.000 2.197 188 N HA 0.233 4.971 4.740 -0.003 0.000 0.228 188 N C 0.579 176.085 175.510 -0.007 0.000 1.212 188 N CA -0.348 52.648 53.050 -0.091 0.000 0.883 188 N CB 0.519 38.651 38.487 -0.591 0.000 1.107 188 N HN 0.828 nan 8.380 nan 0.000 0.519 189 G N -0.012 108.713 108.800 -0.125 0.000 2.543 189 G HA2 0.531 4.490 3.960 -0.003 0.000 0.267 189 G HA3 0.531 4.490 3.960 -0.003 0.000 0.267 189 G C 0.815 175.288 174.900 -0.712 0.000 1.406 189 G CA -0.036 44.876 45.100 -0.313 0.000 1.048 189 G HN 0.194 nan 8.290 nan 0.000 0.548 190 A N -1.760 120.426 122.820 -1.057 0.000 2.067 190 A HA 0.259 4.577 4.320 -0.003 0.000 0.219 190 A C 0.463 177.525 177.584 -0.870 0.000 1.158 190 A CA 0.984 52.339 52.037 -1.136 0.000 0.661 190 A CB -0.374 18.076 19.000 -0.917 0.000 0.801 190 A HN 0.459 nan 8.150 nan 0.000 0.452 191 Y N -0.830 119.320 120.300 -0.251 0.000 2.630 191 Y HA 0.549 5.098 4.550 -0.003 0.000 0.337 191 Y C 0.099 175.914 175.900 -0.142 0.000 1.051 191 Y CA -1.100 56.913 58.100 -0.145 0.000 1.121 191 Y CB 1.556 39.950 38.460 -0.110 0.000 1.299 191 Y HN 0.137 nan 8.280 nan 0.000 0.498 192 K N 0.662 121.106 120.400 0.074 0.000 2.469 192 K HA 0.564 4.882 4.320 -0.003 0.000 0.254 192 K C -1.834 174.772 176.600 0.010 0.000 0.939 192 K CA -1.121 55.167 56.287 0.003 0.000 0.812 192 K CB 2.380 34.888 32.500 0.014 0.000 1.301 192 K HN 0.475 nan 8.250 nan 0.000 0.433 193 L N 2.762 123.965 121.223 -0.034 0.000 2.477 193 L HA 0.108 4.446 4.340 -0.003 0.000 0.272 193 L C 1.042 177.915 176.870 0.006 0.000 1.157 193 L CA 0.821 55.640 54.840 -0.035 0.000 0.889 193 L CB 0.422 42.442 42.059 -0.065 0.000 1.158 193 L HN 0.942 nan 8.230 nan 0.000 0.473 194 K N 3.335 123.745 120.400 0.018 0.000 2.240 194 K HA 0.207 4.526 4.320 -0.003 0.000 0.202 194 K C -0.124 176.501 176.600 0.043 0.000 1.053 194 K CA 0.190 56.495 56.287 0.031 0.000 0.973 194 K CB 0.459 32.979 32.500 0.032 0.000 0.924 194 K HN 0.690 nan 8.250 nan 0.000 0.477 195 N N -0.441 118.292 118.700 0.055 0.000 2.235 195 N HA 0.117 4.855 4.740 -0.003 0.000 0.293 195 N C -2.093 173.518 175.510 0.169 0.000 1.083 195 N CA -0.454 52.651 53.050 0.092 0.000 0.801 195 N CB 1.542 40.072 38.487 0.072 0.000 1.559 195 N HN 0.118 nan 8.380 nan 0.000 0.472 196 W N 3.116 124.400 121.300 -0.026 0.000 2.563 196 W HA 0.444 5.102 4.660 -0.003 0.000 0.301 196 W C -1.776 174.727 176.519 -0.025 0.000 1.006 196 W CA -0.695 56.632 57.345 -0.030 0.000 1.382 196 W CB 0.425 29.858 29.460 -0.046 0.000 1.262 196 W HN 0.081 nan 8.180 nan 0.000 0.403 197 V N 6.779 126.861 119.914 0.280 0.000 2.328 197 V HA 0.201 4.319 4.120 -0.003 0.000 0.278 197 V C 0.407 176.549 176.094 0.081 0.000 1.021 197 V CA -0.992 61.355 62.300 0.079 0.000 0.838 197 V CB 1.036 32.892 31.823 0.054 0.000 0.999 197 V HN 0.168 nan 8.190 nan 0.000 0.447 198 V N 5.959 125.805 119.914 -0.114 0.000 2.584 198 V HA -0.005 4.113 4.120 -0.003 0.000 0.303 198 V C 1.233 177.340 176.094 0.022 0.000 1.035 198 V CA 1.016 63.273 62.300 -0.072 0.000 1.172 198 V CB -0.786 30.911 31.823 -0.209 0.000 0.896 198 V HN 1.158 nan 8.190 nan 0.000 0.486 199 N N 2.096 120.843 118.700 0.079 0.000 2.878 199 N HA -0.201 4.537 4.740 -0.003 0.000 0.247 199 N C 0.816 176.355 175.510 0.049 0.000 1.021 199 N CA 1.255 54.338 53.050 0.055 0.000 0.873 199 N CB -0.463 38.039 38.487 0.026 0.000 1.128 199 N HN 0.898 nan 8.380 nan 0.000 0.571 200 E N -0.491 119.751 120.200 0.069 0.000 3.203 200 E HA 0.194 4.542 4.350 -0.003 0.000 0.200 200 E C 0.361 177.001 176.600 0.067 0.000 1.089 200 E CA 0.183 56.615 56.400 0.054 0.000 1.430 200 E CB 0.757 30.481 29.700 0.041 0.000 1.328 200 E HN 0.385 nan 8.360 nan 0.000 0.580 201 R N 0.336 120.901 120.500 0.108 0.000 2.728 201 R HA 0.541 4.879 4.340 -0.003 0.000 0.274 201 R C -1.707 174.676 176.300 0.139 0.000 1.032 201 R CA -0.657 55.502 56.100 0.097 0.000 0.866 201 R CB 0.836 31.170 30.300 0.057 0.000 1.263 201 R HN -0.076 nan 8.270 nan 0.000 0.475 202 I N 1.852 122.466 120.570 0.074 0.000 2.498 202 I HA 0.433 4.601 4.170 -0.003 0.000 0.290 202 I C -0.848 175.286 176.117 0.028 0.000 1.032 202 I CA -1.321 59.981 61.300 0.003 0.000 1.073 202 I CB 2.418 40.320 38.000 -0.163 0.000 1.251 202 I HN 0.321 nan 8.210 nan 0.000 0.426 203 V N 7.089 127.013 119.914 0.017 0.000 2.487 203 V HA 0.501 4.619 4.120 -0.003 0.000 0.298 203 V C -0.114 175.980 176.094 -0.001 0.000 1.028 203 V CA -0.527 61.777 62.300 0.007 0.000 0.860 203 V CB 1.914 33.745 31.823 0.015 0.000 0.991 203 V HN 0.472 nan 8.190 nan 0.000 0.427 204 L N 4.609 125.824 121.223 -0.014 0.000 2.330 204 L HA 0.793 5.131 4.340 -0.003 0.000 0.271 204 L C -0.105 176.807 176.870 0.070 0.000 1.013 204 L CA -0.592 54.252 54.840 0.006 0.000 0.816 204 L CB 2.037 44.063 42.059 -0.055 0.000 1.287 204 L HN 0.830 nan 8.230 nan 0.000 0.435 205 E N 0.994 121.294 120.200 0.167 0.000 2.367 205 E HA 0.405 4.753 4.350 -0.003 0.000 0.273 205 E C -0.893 175.860 176.600 0.255 0.000 0.903 205 E CA -1.167 55.361 56.400 0.214 0.000 0.764 205 E CB 1.948 31.707 29.700 0.098 0.000 1.252 205 E HN 0.471 nan 8.360 nan 0.000 0.446 206 R N 1.726 122.319 120.500 0.154 0.000 2.500 206 R HA -0.118 4.220 4.340 -0.003 0.000 0.281 206 R C -0.687 175.553 176.300 -0.101 0.000 0.953 206 R CA 0.244 56.262 56.100 -0.136 0.000 1.108 206 R CB 0.192 30.439 30.300 -0.088 0.000 0.901 206 R HN 0.602 nan 8.270 nan 0.000 0.410 207 N N 5.915 124.498 118.700 -0.195 0.000 2.462 207 N HA 0.199 4.937 4.740 -0.003 0.000 0.242 207 N C -2.060 173.428 175.510 -0.037 0.000 1.010 207 N CA -2.476 50.527 53.050 -0.078 0.000 0.939 207 N CB 1.585 40.019 38.487 -0.088 0.000 1.127 207 N HN 0.390 nan 8.380 nan 0.000 0.509 208 P HA -0.076 nan 4.420 nan 0.000 0.226 208 P C 0.470 177.793 177.300 0.039 0.000 1.153 208 P CA 1.020 64.127 63.100 0.011 0.000 0.777 208 P CB 0.396 32.105 31.700 0.015 0.000 0.794 209 Q N -1.748 118.092 119.800 0.066 0.000 2.444 209 Q HA -0.023 4.315 4.340 -0.003 0.000 0.206 209 Q C 0.313 176.385 176.000 0.120 0.000 0.948 209 Q CA -0.056 55.803 55.803 0.092 0.000 0.946 209 Q CB -0.455 28.354 28.738 0.117 0.000 1.027 209 Q HN 0.338 nan 8.270 nan 0.000 0.513 210 Y N 2.238 122.509 120.300 -0.048 0.000 2.526 210 Y HA -0.138 4.410 4.550 -0.003 0.000 0.330 210 Y C 1.261 177.111 175.900 -0.084 0.000 1.156 210 Y CA -0.806 57.233 58.100 -0.102 0.000 1.419 210 Y CB 0.325 38.647 38.460 -0.230 0.000 1.250 210 Y HN 0.221 nan 8.280 nan 0.000 0.540 211 W N 3.928 124.905 121.300 -0.538 0.000 2.421 211 W HA -0.133 4.525 4.660 -0.003 0.000 0.270 211 W C -0.076 176.146 176.519 -0.494 0.000 1.233 211 W CA 1.185 58.276 57.345 -0.423 0.000 1.226 211 W CB -0.175 29.084 29.460 -0.335 0.000 1.121 211 W HN 0.547 nan 8.180 nan 0.000 0.579 212 D N 0.599 119.985 120.400 -1.690 0.000 2.559 212 D HA -0.004 4.634 4.640 -0.003 0.000 0.234 212 D C 1.395 177.402 176.300 -0.488 0.000 1.226 212 D CA -0.074 53.222 54.000 -1.174 0.000 0.830 212 D CB -0.561 39.176 40.800 -1.772 0.000 1.028 212 D HN -0.101 nan 8.370 nan 0.000 0.492 213 N N 0.438 118.963 118.700 -0.292 0.000 2.192 213 N HA -0.187 4.551 4.740 -0.003 0.000 0.188 213 N C 1.666 177.132 175.510 -0.074 0.000 1.013 213 N CA 1.524 54.527 53.050 -0.078 0.000 0.863 213 N CB -0.025 38.435 38.487 -0.045 0.000 0.990 213 N HN 0.206 nan 8.380 nan 0.000 0.430 214 A N -0.077 122.694 122.820 -0.083 0.000 2.070 214 A HA -0.103 4.215 4.320 -0.003 0.000 0.220 214 A C 1.931 179.486 177.584 -0.048 0.000 1.159 214 A CA 1.277 53.284 52.037 -0.051 0.000 0.656 214 A CB -0.246 18.731 19.000 -0.039 0.000 0.800 214 A HN 0.359 nan 8.150 nan 0.000 0.453 215 K N -0.621 119.738 120.400 -0.067 0.000 2.374 215 K HA 0.074 4.392 4.320 -0.003 0.000 0.196 215 K C -0.261 176.332 176.600 -0.012 0.000 1.023 215 K CA 0.077 56.340 56.287 -0.040 0.000 1.103 215 K CB 0.306 32.774 32.500 -0.054 0.000 0.848 215 K HN 0.289 nan 8.250 nan 0.000 0.528 216 T N 0.910 115.451 114.554 -0.022 0.000 2.851 216 T HA 0.074 4.422 4.350 -0.003 0.000 0.298 216 T C 1.214 175.930 174.700 0.027 0.000 0.977 216 T CA -0.197 61.897 62.100 -0.009 0.000 1.126 216 T CB 1.714 70.520 68.868 -0.104 0.000 0.916 216 T HN -0.187 nan 8.240 nan 0.000 0.529 217 V N 2.937 122.904 119.914 0.089 0.000 2.911 217 V HA 0.175 4.293 4.120 -0.003 0.000 0.237 217 V C 0.993 177.165 176.094 0.130 0.000 1.156 217 V CA 0.073 62.434 62.300 0.102 0.000 1.180 217 V CB 0.088 31.990 31.823 0.133 0.000 0.932 217 V HN 0.707 nan 8.190 nan 0.000 0.483 218 I N 2.862 123.544 120.570 0.186 0.000 2.598 218 I HA 0.071 4.239 4.170 -0.003 0.000 0.284 218 I C 1.021 177.279 176.117 0.235 0.000 1.140 218 I CA 0.557 61.970 61.300 0.188 0.000 1.420 218 I CB 0.473 38.574 38.000 0.169 0.000 1.387 218 I HN 0.307 nan 8.210 nan 0.000 0.553 219 N N 4.369 123.164 118.700 0.158 0.000 2.415 219 N HA -0.006 4.732 4.740 -0.003 0.000 0.176 219 N C 0.424 176.043 175.510 0.182 0.000 1.042 219 N CA 0.497 53.636 53.050 0.149 0.000 0.902 219 N CB 0.526 39.060 38.487 0.078 0.000 0.986 219 N HN 0.635 nan 8.380 nan 0.000 0.447 220 Q N 0.270 120.146 119.800 0.125 0.000 2.340 220 Q HA 0.473 4.811 4.340 -0.003 0.000 0.276 220 Q C -2.093 173.870 176.000 -0.061 0.000 1.048 220 Q CA -0.485 55.348 55.803 0.050 0.000 0.832 220 Q CB 2.673 31.426 28.738 0.025 0.000 1.373 220 Q HN -0.101 nan 8.270 nan 0.000 0.409 221 V N 2.371 122.187 119.914 -0.163 0.000 2.760 221 V HA 0.688 4.806 4.120 -0.003 0.000 0.309 221 V C -1.433 174.520 176.094 -0.234 0.000 1.077 221 V CA -0.057 62.084 62.300 -0.264 0.000 0.910 221 V CB 2.503 34.066 31.823 -0.433 0.000 1.008 221 V HN 0.866 nan 8.190 nan 0.000 0.424 222 T N 6.479 120.879 114.554 -0.256 0.000 2.797 222 T HA 0.602 4.950 4.350 -0.003 0.000 0.279 222 T C -1.364 173.160 174.700 -0.293 0.000 0.991 222 T CA 0.028 62.026 62.100 -0.170 0.000 0.979 222 T CB 1.004 69.812 68.868 -0.099 0.000 0.943 222 T HN 0.555 nan 8.240 nan 0.000 0.444 223 Y N 2.572 122.808 120.300 -0.107 0.000 2.331 223 Y HA 0.537 5.085 4.550 -0.003 0.000 0.338 223 Y C 0.191 176.040 175.900 -0.085 0.000 0.992 223 Y CA -0.867 57.167 58.100 -0.110 0.000 1.121 223 Y CB 0.886 39.257 38.460 -0.150 0.000 1.184 223 Y HN 0.404 nan 8.280 nan 0.000 0.469 224 L N 5.947 127.194 121.223 0.040 0.000 2.358 224 L HA 0.525 4.863 4.340 -0.003 0.000 0.268 224 L C -1.973 174.891 176.870 -0.009 0.000 1.032 224 L CA -1.966 52.883 54.840 0.015 0.000 0.805 224 L CB 1.746 43.801 42.059 -0.007 0.000 1.253 224 L HN 0.426 nan 8.230 nan 0.000 0.452 225 P HA 0.285 nan 4.420 nan 0.000 0.269 225 P C -0.440 176.812 177.300 -0.080 0.000 1.857 225 P CA -0.092 62.969 63.100 -0.064 0.000 1.213 225 P CB 0.044 31.740 31.700 -0.007 0.000 1.702 226 I N 1.155 121.678 120.570 -0.078 0.000 2.396 226 I HA 0.046 4.214 4.170 -0.003 0.000 0.289 226 I C 1.685 177.749 176.117 -0.089 0.000 1.056 226 I CA 0.106 61.371 61.300 -0.059 0.000 1.365 226 I CB 1.001 38.984 38.000 -0.029 0.000 1.407 226 I HN 0.038 nan 8.210 nan 0.000 0.509 227 S N 2.566 118.223 115.700 -0.072 0.000 2.548 227 S HA 0.003 4.471 4.470 -0.003 0.000 0.215 227 S C 0.876 175.454 174.600 -0.036 0.000 0.976 227 S CA -0.344 57.809 58.200 -0.078 0.000 0.908 227 S CB 0.144 63.310 63.200 -0.056 0.000 0.781 227 S HN 0.605 nan 8.310 nan 0.000 0.519 228 S N 1.085 116.774 115.700 -0.020 0.000 2.411 228 S HA 0.315 4.783 4.470 -0.003 0.000 0.294 228 S C 0.587 175.183 174.600 -0.008 0.000 1.115 228 S CA -0.543 57.652 58.200 -0.007 0.000 1.071 228 S CB 0.805 64.006 63.200 0.002 0.000 0.967 228 S HN 0.360 nan 8.310 nan 0.000 0.488 229 E N 3.437 123.630 120.200 -0.012 0.000 2.204 229 E HA -0.070 4.279 4.350 -0.003 0.000 0.194 229 E C 1.813 178.409 176.600 -0.007 0.000 0.989 229 E CA 0.941 57.337 56.400 -0.007 0.000 0.824 229 E CB -0.106 29.581 29.700 -0.022 0.000 0.756 229 E HN 0.572 nan 8.360 nan 0.000 0.477 230 V N 0.512 120.422 119.914 -0.006 0.000 2.323 230 V HA -0.236 3.882 4.120 -0.003 0.000 0.244 230 V C 2.086 178.184 176.094 0.006 0.000 1.041 230 V CA 2.120 64.419 62.300 -0.001 0.000 1.025 230 V CB -0.681 31.142 31.823 0.000 0.000 0.656 230 V HN 0.333 nan 8.190 nan 0.000 0.451 231 T N -0.433 114.125 114.554 0.007 0.000 2.720 231 T HA -0.232 4.117 4.350 -0.003 0.000 0.268 231 T C 1.750 176.461 174.700 0.019 0.000 1.037 231 T CA 1.751 63.858 62.100 0.012 0.000 1.144 231 T CB -0.400 68.472 68.868 0.008 0.000 0.864 231 T HN 0.515 nan 8.240 nan 0.000 0.444 232 D N 1.009 121.418 120.400 0.015 0.000 2.103 232 D HA -0.110 4.528 4.640 -0.003 0.000 0.190 232 D C 2.154 178.474 176.300 0.034 0.000 0.997 232 D CA 1.032 55.045 54.000 0.022 0.000 0.833 232 D CB -0.533 40.277 40.800 0.016 0.000 0.961 232 D HN 0.192 nan 8.370 nan 0.000 0.447 233 V N 1.029 120.947 119.914 0.007 0.000 2.343 233 V HA -0.227 3.891 4.120 -0.003 0.000 0.247 233 V C 2.257 178.396 176.094 0.075 0.000 1.051 233 V CA 1.740 64.042 62.300 0.002 0.000 1.036 233 V CB -0.618 31.186 31.823 -0.031 0.000 0.654 233 V HN 0.228 nan 8.190 nan 0.000 0.451 234 N N 0.569 119.300 118.700 0.052 0.000 2.058 234 N HA -0.157 4.581 4.740 -0.003 0.000 0.191 234 N C 1.961 177.512 175.510 0.068 0.000 1.037 234 N CA 1.504 54.586 53.050 0.053 0.000 0.848 234 N CB -0.411 38.095 38.487 0.030 0.000 1.021 234 N HN 0.458 nan 8.380 nan 0.000 0.422 235 R N -0.517 120.022 120.500 0.064 0.000 2.152 235 R HA -0.117 4.221 4.340 -0.003 0.000 0.232 235 R C 1.967 178.317 176.300 0.083 0.000 1.117 235 R CA 0.770 56.904 56.100 0.057 0.000 0.981 235 R CB -0.344 29.980 30.300 0.040 0.000 0.870 235 R HN 0.376 nan 8.270 nan 0.000 0.451 236 Y N 1.335 121.620 120.300 -0.024 0.000 2.200 236 Y HA -0.118 4.430 4.550 -0.003 0.000 0.290 236 Y C 2.026 177.910 175.900 -0.027 0.000 1.137 236 Y CA 1.332 59.410 58.100 -0.036 0.000 1.163 236 Y CB 0.094 38.517 38.460 -0.062 0.000 0.988 236 Y HN -0.169 nan 8.280 nan 0.000 0.518 237 R N -0.228 120.371 120.500 0.165 0.000 2.148 237 R HA -0.086 4.252 4.340 -0.003 0.000 0.227 237 R C 2.205 178.500 176.300 -0.008 0.000 1.103 237 R CA 1.242 57.386 56.100 0.072 0.000 0.983 237 R CB -0.450 29.914 30.300 0.107 0.000 0.874 237 R HN 0.447 nan 8.270 nan 0.000 0.451 238 S N -0.502 115.199 115.700 0.001 0.000 2.701 238 S HA 0.082 4.550 4.470 -0.003 0.000 0.220 238 S C 1.222 175.810 174.600 -0.020 0.000 0.954 238 S CA 0.427 58.624 58.200 -0.005 0.000 0.936 238 S CB 0.373 63.577 63.200 0.007 0.000 0.777 238 S HN 0.486 nan 8.310 nan 0.000 0.518 239 G N 1.057 109.824 108.800 -0.056 0.000 2.153 239 G HA2 -0.288 3.671 3.960 -0.003 0.000 0.252 239 G HA3 -0.288 3.671 3.960 -0.003 0.000 0.252 239 G C 0.411 175.300 174.900 -0.018 0.000 0.994 239 G CA 0.559 45.635 45.100 -0.040 0.000 0.698 239 G HN 0.643 nan 8.290 nan 0.000 0.521 240 E N -0.865 119.323 120.200 -0.020 0.000 2.340 240 E HA 0.295 4.643 4.350 -0.003 0.000 0.194 240 E C 0.996 177.595 176.600 -0.003 0.000 0.996 240 E CA 0.343 56.741 56.400 -0.004 0.000 0.869 240 E CB 0.611 30.312 29.700 0.002 0.000 0.835 240 E HN 0.625 nan 8.360 nan 0.000 0.493 241 I N 1.652 122.218 120.570 -0.007 0.000 2.406 241 I HA 0.099 4.267 4.170 -0.003 0.000 0.290 241 I C 0.247 176.359 176.117 -0.007 0.000 0.999 241 I CA -0.473 60.840 61.300 0.021 0.000 1.124 241 I CB 1.843 39.897 38.000 0.090 0.000 1.289 241 I HN -0.109 nan 8.210 nan 0.000 0.441 242 D N 5.645 126.043 120.400 -0.003 0.000 2.240 242 D HA 0.124 4.762 4.640 -0.003 0.000 0.206 242 D C 0.263 176.558 176.300 -0.007 0.000 0.963 242 D CA 1.396 55.370 54.000 -0.043 0.000 0.863 242 D CB 0.483 41.281 40.800 -0.003 0.000 0.973 242 D HN 0.396 nan 8.370 nan 0.000 0.501 243 M N 0.808 120.407 119.600 -0.002 0.000 2.183 243 M HA 0.159 4.637 4.480 -0.003 0.000 0.277 243 M C -0.221 176.039 176.300 -0.066 0.000 0.995 243 M CA -0.452 54.798 55.300 -0.084 0.000 0.969 243 M CB 2.617 35.096 32.600 -0.202 0.000 1.659 243 M HN -0.213 nan 8.290 nan 0.000 0.462 244 T N -0.633 113.850 114.554 -0.119 0.000 2.698 244 T HA 0.299 4.647 4.350 -0.003 0.000 0.295 244 T C -0.188 174.493 174.700 -0.031 0.000 1.007 244 T CA -0.257 61.794 62.100 -0.082 0.000 0.980 244 T CB 0.937 69.697 68.868 -0.180 0.000 1.036 244 T HN 0.472 nan 8.240 nan 0.000 0.526 245 Y N 1.837 122.072 120.300 -0.107 0.000 2.330 245 Y HA 0.252 4.801 4.550 -0.003 0.000 0.341 245 Y C 1.058 176.906 175.900 -0.087 0.000 1.278 245 Y CA -1.024 57.022 58.100 -0.090 0.000 1.453 245 Y CB 0.476 38.889 38.460 -0.079 0.000 1.342 245 Y HN 0.799 nan 8.280 nan 0.000 0.590 246 N N 2.350 120.567 118.700 -0.804 0.000 2.994 246 N HA 0.130 4.868 4.740 -0.003 0.000 0.306 246 N C -1.704 173.588 175.510 -0.364 0.000 1.348 246 N CA -0.221 52.533 53.050 -0.493 0.000 1.109 246 N CB -0.685 37.557 38.487 -0.409 0.000 1.415 246 N HN 0.353 nan 8.380 nan 0.000 0.529 247 N N 0.743 119.316 118.700 -0.213 0.000 2.410 247 N HA 0.349 5.087 4.740 -0.003 0.000 0.287 247 N C -0.924 174.567 175.510 -0.032 0.000 1.044 247 N CA -0.279 52.758 53.050 -0.022 0.000 0.881 247 N CB 1.412 39.957 38.487 0.097 0.000 1.405 247 N HN 0.173 nan 8.380 nan 0.000 0.490 248 M N 2.645 122.211 119.600 -0.058 0.000 2.436 248 M HA 0.475 4.953 4.480 -0.003 0.000 0.331 248 M C -2.291 173.969 176.300 -0.066 0.000 1.135 248 M CA -2.103 53.170 55.300 -0.045 0.000 0.987 248 M CB 1.771 34.365 32.600 -0.011 0.000 1.687 248 M HN 0.202 nan 8.290 nan 0.000 0.445 249 P HA 0.212 nan 4.420 nan 0.000 0.271 249 P C 0.574 177.855 177.300 -0.032 0.000 1.218 249 P CA -0.105 62.973 63.100 -0.037 0.000 0.780 249 P CB 1.129 32.820 31.700 -0.015 0.000 0.901 250 I N 1.349 121.884 120.570 -0.058 0.000 2.252 250 I HA -0.249 3.919 4.170 -0.003 0.000 0.245 250 I C 2.059 178.175 176.117 -0.003 0.000 1.102 250 I CA 1.548 62.815 61.300 -0.055 0.000 1.385 250 I CB -0.508 37.444 38.000 -0.081 0.000 1.064 250 I HN 0.312 nan 8.210 nan 0.000 0.414 251 E N 0.997 121.195 120.200 -0.004 0.000 2.097 251 E HA -0.209 4.140 4.350 -0.003 0.000 0.196 251 E C 1.984 178.596 176.600 0.020 0.000 1.000 251 E CA 1.419 57.822 56.400 0.004 0.000 0.804 251 E CB -0.253 29.446 29.700 -0.003 0.000 0.740 251 E HN 0.471 nan 8.360 nan 0.000 0.454 252 L N -1.104 120.139 121.223 0.034 0.000 2.556 252 L HA 0.172 4.510 4.340 -0.003 0.000 0.226 252 L C 1.684 178.583 176.870 0.048 0.000 1.089 252 L CA -0.288 54.569 54.840 0.027 0.000 0.864 252 L CB -0.007 42.058 42.059 0.010 0.000 1.067 252 L HN 0.051 nan 8.230 nan 0.000 0.477 253 F N 1.430 121.340 119.950 -0.067 0.000 2.065 253 F HA -0.316 4.208 4.527 -0.005 0.000 0.298 253 F C 2.680 178.441 175.800 -0.065 0.000 1.112 253 F CA 1.828 59.783 58.000 -0.075 0.000 1.212 253 F CB -0.004 38.946 39.000 -0.082 0.000 0.975 253 F HN 0.078 nan 8.300 nan 0.000 0.476 254 Q N 0.601 120.436 119.800 0.058 0.000 2.096 254 Q HA -0.242 4.096 4.340 -0.003 0.000 0.204 254 Q C 2.130 178.061 176.000 -0.114 0.000 0.982 254 Q CA 2.224 58.003 55.803 -0.040 0.000 0.850 254 Q CB -0.647 28.104 28.738 0.022 0.000 0.901 254 Q HN 0.593 nan 8.270 nan 0.000 0.422 255 K N 0.141 120.491 120.400 -0.082 0.000 2.366 255 K HA 0.005 4.324 4.320 -0.003 0.000 0.198 255 K C 1.842 178.373 176.600 -0.115 0.000 1.044 255 K CA 0.688 56.927 56.287 -0.080 0.000 0.973 255 K CB -0.219 32.255 32.500 -0.044 0.000 0.767 255 K HN 0.102 nan 8.250 nan 0.000 0.475 256 L N 0.486 121.605 121.223 -0.173 0.000 2.179 256 L HA 0.078 4.416 4.340 -0.003 0.000 0.208 256 L C 2.264 178.982 176.870 -0.253 0.000 1.096 256 L CA 0.914 55.635 54.840 -0.198 0.000 0.779 256 L CB -0.253 41.666 42.059 -0.233 0.000 0.922 256 L HN 0.127 nan 8.230 nan 0.000 0.443 257 K N 0.825 121.010 120.400 -0.359 0.000 2.283 257 K HA -0.167 4.151 4.320 -0.003 0.000 0.202 257 K C 1.972 178.460 176.600 -0.187 0.000 1.048 257 K CA 1.275 57.363 56.287 -0.333 0.000 0.948 257 K CB 0.130 32.385 32.500 -0.407 0.000 0.742 257 K HN 0.367 nan 8.250 nan 0.000 0.458 258 K N -0.485 119.829 120.400 -0.143 0.000 2.348 258 K HA 0.087 4.405 4.320 -0.003 0.000 0.194 258 K C 1.360 177.915 176.600 -0.075 0.000 1.052 258 K CA 0.347 56.578 56.287 -0.093 0.000 1.004 258 K CB 0.337 32.794 32.500 -0.072 0.000 0.873 258 K HN -0.037 nan 8.250 nan 0.000 0.523 259 E N 1.380 121.532 120.200 -0.079 0.000 2.086 259 E HA 0.042 4.390 4.350 -0.003 0.000 0.190 259 E C 0.735 177.302 176.600 -0.055 0.000 0.975 259 E CA 1.085 57.450 56.400 -0.057 0.000 0.813 259 E CB 0.221 29.892 29.700 -0.048 0.000 0.768 259 E HN 0.511 nan 8.360 nan 0.000 0.457 260 I N -2.219 118.306 120.570 -0.075 0.000 2.871 260 I HA 0.277 4.445 4.170 -0.003 0.000 0.284 260 I C -2.442 173.618 176.117 -0.096 0.000 1.390 260 I CA -1.824 59.436 61.300 -0.066 0.000 0.958 260 I CB 1.392 39.370 38.000 -0.037 0.000 1.618 260 I HN -0.218 nan 8.210 nan 0.000 0.595 261 P HA -0.023 nan 4.420 nan 0.000 0.221 261 P C 0.774 178.022 177.300 -0.087 0.000 1.150 261 P CA 1.215 64.252 63.100 -0.105 0.000 0.800 261 P CB 0.181 31.830 31.700 -0.085 0.000 0.787 262 N N -0.152 118.506 118.700 -0.070 0.000 2.463 262 N HA -0.041 4.697 4.740 -0.003 0.000 0.181 262 N C 1.361 176.825 175.510 -0.075 0.000 1.078 262 N CA 0.555 53.568 53.050 -0.062 0.000 0.902 262 N CB -0.164 38.293 38.487 -0.049 0.000 0.970 262 N HN 0.306 nan 8.380 nan 0.000 0.451 263 E N -0.298 119.849 120.200 -0.088 0.000 2.472 263 E HA 0.098 4.446 4.350 -0.003 0.000 0.196 263 E C -0.472 176.048 176.600 -0.132 0.000 1.033 263 E CA 0.038 56.379 56.400 -0.098 0.000 0.886 263 E CB 0.808 30.480 29.700 -0.047 0.000 0.944 263 E HN 0.018 nan 8.360 nan 0.000 0.492 264 V N 3.547 123.381 119.914 -0.134 0.000 2.353 264 V HA 0.141 4.259 4.120 -0.003 0.000 0.264 264 V C 0.050 176.099 176.094 -0.074 0.000 1.049 264 V CA -0.311 61.901 62.300 -0.147 0.000 0.896 264 V CB 0.380 32.068 31.823 -0.226 0.000 1.025 264 V HN 0.119 nan 8.190 nan 0.000 0.475 265 R N 4.178 124.652 120.500 -0.044 0.000 2.294 265 R HA 0.616 4.954 4.340 -0.003 0.000 0.319 265 R C -1.057 175.267 176.300 0.040 0.000 0.984 265 R CA -0.529 55.581 56.100 0.017 0.000 0.861 265 R CB 1.829 32.184 30.300 0.093 0.000 1.104 265 R HN 0.424 nan 8.270 nan 0.000 0.451 266 V N 3.854 123.793 119.914 0.041 0.000 2.409 266 V HA 0.360 4.478 4.120 -0.003 0.000 0.290 266 V C -0.372 175.732 176.094 0.016 0.000 1.017 266 V CA -0.712 61.617 62.300 0.049 0.000 0.841 266 V CB 1.884 33.760 31.823 0.088 0.000 1.003 266 V HN 0.663 nan 8.190 nan 0.000 0.426 267 D N 4.568 124.967 120.400 -0.001 0.000 2.581 267 D HA 0.454 5.092 4.640 -0.003 0.000 0.232 267 D C -2.878 173.423 176.300 0.002 0.000 1.143 267 D CA -1.454 52.532 54.000 -0.024 0.000 0.881 267 D CB 3.067 43.827 40.800 -0.067 0.000 1.500 267 D HN 0.192 nan 8.370 nan 0.000 0.458 268 P HA 0.014 nan 4.420 nan 0.000 0.265 268 P C -0.988 176.423 177.300 0.186 0.000 1.187 268 P CA 0.342 63.449 63.100 0.010 0.000 0.766 268 P CB 0.224 31.869 31.700 -0.092 0.000 0.820 269 Y N 2.160 122.552 120.300 0.153 0.000 2.479 269 Y HA 0.358 4.906 4.550 -0.004 0.000 0.338 269 Y C -0.972 175.113 175.900 0.307 0.000 1.055 269 Y CA -1.357 56.854 58.100 0.185 0.000 1.023 269 Y CB 1.415 39.966 38.460 0.152 0.000 1.287 269 Y HN 0.149 nan 8.280 nan 0.000 0.447 270 L N 5.853 127.226 121.223 0.250 0.000 2.536 270 L HA 0.369 4.707 4.340 -0.003 0.000 0.242 270 L C -0.972 175.858 176.870 -0.066 0.000 1.280 270 L CA 0.150 55.028 54.840 0.062 0.000 1.221 270 L CB -0.508 41.583 42.059 0.054 0.000 1.449 270 L HN 0.551 nan 8.230 nan 0.000 0.405 271 c N -0.570 117.962 118.600 -0.113 0.000 2.994 271 c HA 0.716 5.284 4.570 -0.003 0.000 0.304 271 c C 0.245 174.504 174.090 0.281 0.000 1.273 271 c CA -0.616 55.636 56.329 -0.128 0.000 1.537 271 c CB 2.372 44.330 42.510 -0.921 0.000 2.001 271 c HN 0.453 nan 8.230 nan 0.000 0.471 272 T N 0.989 115.796 114.554 0.422 0.000 2.861 272 T HA 0.432 4.780 4.350 -0.003 0.000 0.287 272 T C -1.433 173.577 174.700 0.517 0.000 1.003 272 T CA -0.219 62.152 62.100 0.451 0.000 0.977 272 T CB 0.979 70.049 68.868 0.336 0.000 0.996 272 T HN 0.541 nan 8.240 nan 0.000 0.448 273 Y N 4.558 124.867 120.300 0.016 0.000 2.326 273 Y HA 0.564 5.114 4.550 -0.001 0.000 0.337 273 Y C -0.886 174.915 175.900 -0.165 0.000 1.023 273 Y CA -0.642 57.297 58.100 -0.268 0.000 1.143 273 Y CB 0.458 38.102 38.460 -1.360 0.000 1.183 273 Y HN 0.705 nan 8.280 nan 0.000 0.485 274 Y N 2.491 122.606 120.300 -0.308 0.000 2.625 274 Y HA 0.588 5.136 4.550 -0.004 0.000 0.338 274 Y C -2.332 173.320 175.900 -0.414 0.000 1.123 274 Y CA -2.401 55.581 58.100 -0.195 0.000 1.046 274 Y CB 0.613 39.044 38.460 -0.049 0.000 1.299 274 Y HN 0.416 nan 8.280 nan 0.000 0.464 275 Y N 1.173 121.563 120.300 0.150 0.000 2.335 275 Y HA 0.338 4.886 4.550 -0.004 0.000 0.339 275 Y C 0.240 176.210 175.900 0.118 0.000 0.987 275 Y CA -0.704 57.440 58.100 0.072 0.000 1.140 275 Y CB 1.512 40.114 38.460 0.238 0.000 1.173 275 Y HN 0.700 nan 8.280 nan 0.000 0.486 276 E N 4.297 124.549 120.200 0.087 0.000 2.229 276 E HA 0.355 4.703 4.350 -0.003 0.000 0.283 276 E C -1.005 175.689 176.600 0.156 0.000 1.030 276 E CA -0.328 56.154 56.400 0.137 0.000 0.836 276 E CB 0.641 30.343 29.700 0.004 0.000 1.068 276 E HN 0.611 nan 8.360 nan 0.000 0.401 277 I N 4.082 124.681 120.570 0.049 0.000 2.385 277 I HA 0.085 4.253 4.170 -0.003 0.000 0.294 277 I C 0.339 176.385 176.117 -0.119 0.000 0.988 277 I CA -0.760 60.463 61.300 -0.128 0.000 1.265 277 I CB 1.154 39.049 38.000 -0.175 0.000 1.388 277 I HN 0.508 nan 8.210 nan 0.000 0.480 278 N N 5.911 124.364 118.700 -0.411 0.000 2.421 278 N HA 0.035 4.773 4.740 -0.003 0.000 0.260 278 N C 0.513 175.897 175.510 -0.210 0.000 1.173 278 N CA 0.433 53.182 53.050 -0.501 0.000 0.960 278 N CB 0.079 37.858 38.487 -1.179 0.000 1.273 278 N HN 0.507 nan 8.380 nan 0.000 0.497 279 N N 1.703 120.370 118.700 -0.054 0.000 2.520 279 N HA -0.073 4.665 4.740 -0.003 0.000 0.185 279 N C 0.216 175.723 175.510 -0.004 0.000 1.068 279 N CA 0.564 53.619 53.050 0.009 0.000 0.911 279 N CB 0.393 38.931 38.487 0.084 0.000 0.961 279 N HN 0.597 nan 8.380 nan 0.000 0.446 280 Q N 0.549 120.320 119.800 -0.048 0.000 2.319 280 Q HA 0.098 4.436 4.340 -0.003 0.000 0.202 280 Q C 0.098 176.049 176.000 -0.082 0.000 0.896 280 Q CA 0.269 56.035 55.803 -0.062 0.000 0.942 280 Q CB 0.409 29.097 28.738 -0.083 0.000 1.083 280 Q HN 0.187 nan 8.270 nan 0.000 0.510 281 K N 0.712 121.062 120.400 -0.084 0.000 2.265 281 K HA 0.506 4.824 4.320 -0.003 0.000 0.267 281 K C -0.779 175.816 176.600 -0.007 0.000 0.994 281 K CA -0.306 55.943 56.287 -0.062 0.000 0.860 281 K CB 1.125 33.562 32.500 -0.103 0.000 1.099 281 K HN -0.041 nan 8.250 nan 0.000 0.448 282 A N 5.105 127.895 122.820 -0.050 0.000 2.498 282 A HA 0.213 4.531 4.320 -0.003 0.000 0.239 282 A C -1.687 175.785 177.584 -0.186 0.000 1.068 282 A CA -0.884 51.093 52.037 -0.099 0.000 0.766 282 A CB -0.115 18.845 19.000 -0.068 0.000 1.003 282 A HN 0.820 nan 8.150 nan 0.000 0.497 283 P HA 0.200 nan 4.420 nan 0.000 0.259 283 P C -0.125 176.870 177.300 -0.508 0.000 1.530 283 P CA 0.102 62.979 63.100 -0.372 0.000 1.022 283 P CB 0.019 31.533 31.700 -0.310 0.000 1.514 284 F N 1.780 121.632 119.950 -0.162 0.000 2.811 284 F HA 0.002 4.527 4.527 -0.003 0.000 0.301 284 F C 1.927 177.648 175.800 -0.133 0.000 1.151 284 F CA 0.416 58.300 58.000 -0.194 0.000 1.412 284 F CB -0.806 38.040 39.000 -0.258 0.000 1.113 284 F HN 0.067 nan 8.300 nan 0.000 0.579 285 N N -0.617 118.081 118.700 -0.004 0.000 2.461 285 N HA -0.095 4.643 4.740 -0.003 0.000 0.188 285 N C -0.193 175.306 175.510 -0.017 0.000 1.134 285 N CA 0.360 53.405 53.050 -0.008 0.000 0.878 285 N CB -0.405 38.067 38.487 -0.024 0.000 0.972 285 N HN 0.130 nan 8.380 nan 0.000 0.456 286 D N 0.507 120.885 120.400 -0.036 0.000 2.329 286 D HA 0.053 4.691 4.640 -0.003 0.000 0.232 286 D C 0.876 177.164 176.300 -0.021 0.000 1.088 286 D CA -0.602 53.380 54.000 -0.030 0.000 0.835 286 D CB 2.132 42.908 40.800 -0.040 0.000 1.078 286 D HN -0.172 nan 8.370 nan 0.000 0.495 287 V N 5.666 125.576 119.914 -0.008 0.000 2.568 287 V HA -0.224 3.894 4.120 -0.003 0.000 0.253 287 V C 2.138 178.221 176.094 -0.018 0.000 1.072 287 V CA 1.819 64.115 62.300 -0.007 0.000 1.084 287 V CB -0.223 31.604 31.823 0.008 0.000 0.676 287 V HN 0.531 nan 8.190 nan 0.000 0.469 288 R N -0.795 119.697 120.500 -0.014 0.000 2.081 288 R HA -0.104 4.234 4.340 -0.003 0.000 0.235 288 R C 2.181 178.462 176.300 -0.030 0.000 1.131 288 R CA 1.668 57.760 56.100 -0.013 0.000 0.960 288 R CB -0.575 29.725 30.300 0.001 0.000 0.856 288 R HN 0.485 nan 8.270 nan 0.000 0.436 289 V N 1.192 121.078 119.914 -0.047 0.000 2.295 289 V HA -0.240 3.878 4.120 -0.003 0.000 0.246 289 V C 2.295 178.332 176.094 -0.095 0.000 1.049 289 V CA 1.740 63.983 62.300 -0.094 0.000 1.024 289 V CB -0.491 31.224 31.823 -0.180 0.000 0.648 289 V HN 0.310 nan 8.190 nan 0.000 0.447 290 R N -0.184 120.283 120.500 -0.055 0.000 2.081 290 R HA -0.139 4.199 4.340 -0.003 0.000 0.235 290 R C 2.358 178.596 176.300 -0.102 0.000 1.131 290 R CA 1.916 57.977 56.100 -0.065 0.000 0.960 290 R CB -0.844 29.430 30.300 -0.043 0.000 0.856 290 R HN 0.484 nan 8.270 nan 0.000 0.436 291 T N 1.058 115.555 114.554 -0.095 0.000 2.821 291 T HA -0.088 4.260 4.350 -0.003 0.000 0.267 291 T C 1.989 176.618 174.700 -0.119 0.000 1.046 291 T CA 1.284 63.307 62.100 -0.128 0.000 1.139 291 T CB -0.190 68.625 68.868 -0.089 0.000 0.871 291 T HN 0.378 nan 8.240 nan 0.000 0.454 292 A N 1.468 124.238 122.820 -0.084 0.000 1.883 292 A HA -0.018 4.300 4.320 -0.003 0.000 0.217 292 A C 2.304 179.835 177.584 -0.088 0.000 1.186 292 A CA 1.252 53.251 52.037 -0.064 0.000 0.624 292 A CB -0.910 18.052 19.000 -0.062 0.000 0.822 292 A HN 0.467 nan 8.150 nan 0.000 0.444 293 L N -0.717 120.397 121.223 -0.182 0.000 2.046 293 L HA -0.227 4.111 4.340 -0.003 0.000 0.208 293 L C 2.670 179.601 176.870 0.102 0.000 1.077 293 L CA 2.030 56.713 54.840 -0.261 0.000 0.747 293 L CB -0.470 41.303 42.059 -0.476 0.000 0.896 293 L HN 0.510 nan 8.230 nan 0.000 0.432 294 K N 0.661 121.053 120.400 -0.014 0.000 2.032 294 K HA -0.186 4.132 4.320 -0.003 0.000 0.209 294 K C 2.121 178.669 176.600 -0.087 0.000 1.048 294 K CA 1.395 57.650 56.287 -0.053 0.000 0.927 294 K CB -0.071 32.251 32.500 -0.297 0.000 0.712 294 K HN 0.228 nan 8.250 nan 0.000 0.441 295 L N 0.144 121.283 121.223 -0.139 0.000 2.109 295 L HA -0.071 4.267 4.340 -0.003 0.000 0.207 295 L C 2.514 179.479 176.870 0.158 0.000 1.086 295 L CA 1.036 55.853 54.840 -0.038 0.000 0.760 295 L CB -0.472 41.591 42.059 0.007 0.000 0.910 295 L HN 0.281 nan 8.230 nan 0.000 0.437 296 A N -0.237 122.708 122.820 0.207 0.000 2.168 296 A HA 0.004 4.322 4.320 -0.003 0.000 0.215 296 A C 1.190 178.977 177.584 0.339 0.000 1.152 296 A CA 0.122 52.328 52.037 0.283 0.000 0.716 296 A CB -0.333 18.855 19.000 0.314 0.000 0.794 296 A HN 0.303 nan 8.150 nan 0.000 0.465 297 L N 0.722 122.165 121.223 0.367 0.000 2.367 297 L HA 0.183 4.521 4.340 -0.003 0.000 0.275 297 L C -0.636 176.315 176.870 0.134 0.000 1.129 297 L CA -0.456 54.472 54.840 0.147 0.000 0.839 297 L CB 0.656 42.802 42.059 0.145 0.000 1.133 297 L HN 0.115 nan 8.230 nan 0.000 0.453 298 D N 4.757 125.196 120.400 0.066 0.000 2.456 298 D HA 0.160 4.798 4.640 -0.003 0.000 0.219 298 D C 0.996 177.340 176.300 0.072 0.000 1.126 298 D CA -0.202 53.849 54.000 0.085 0.000 0.890 298 D CB 0.893 41.724 40.800 0.051 0.000 1.025 298 D HN 0.537 nan 8.370 nan 0.000 0.511 299 R N 2.267 122.843 120.500 0.127 0.000 2.115 299 R HA -0.118 4.220 4.340 -0.003 0.000 0.230 299 R C 1.330 177.676 176.300 0.077 0.000 1.111 299 R CA 1.168 57.348 56.100 0.133 0.000 0.976 299 R CB 0.070 30.517 30.300 0.245 0.000 0.870 299 R HN 0.412 nan 8.270 nan 0.000 0.445 300 D N 0.763 121.197 120.400 0.057 0.000 2.092 300 D HA -0.154 4.484 4.640 -0.003 0.000 0.193 300 D C 1.713 178.016 176.300 0.005 0.000 0.994 300 D CA 1.338 55.352 54.000 0.023 0.000 0.828 300 D CB 0.032 40.836 40.800 0.008 0.000 0.963 300 D HN 0.109 nan 8.370 nan 0.000 0.450 301 I N 0.230 120.802 120.570 0.003 0.000 2.142 301 I HA -0.230 3.938 4.170 -0.003 0.000 0.240 301 I C 2.169 178.267 176.117 -0.033 0.000 1.078 301 I CA 0.492 61.783 61.300 -0.015 0.000 1.343 301 I CB -0.234 37.758 38.000 -0.014 0.000 1.046 301 I HN 0.168 nan 8.210 nan 0.000 0.405 302 I N 0.408 120.960 120.570 -0.029 0.000 2.142 302 I HA -0.212 3.956 4.170 -0.003 0.000 0.240 302 I C 2.517 178.586 176.117 -0.079 0.000 1.078 302 I CA 1.696 62.966 61.300 -0.050 0.000 1.343 302 I CB -1.043 36.940 38.000 -0.028 0.000 1.046 302 I HN 0.080 nan 8.210 nan 0.000 0.405 303 V N 0.931 120.806 119.914 -0.065 0.000 2.500 303 V HA -0.074 4.044 4.120 -0.003 0.000 0.243 303 V C 2.046 178.059 176.094 -0.135 0.000 1.039 303 V CA 1.259 63.476 62.300 -0.138 0.000 1.053 303 V CB -0.594 31.190 31.823 -0.065 0.000 0.695 303 V HN 0.360 nan 8.190 nan 0.000 0.463 304 N N 0.078 118.736 118.700 -0.070 0.000 2.336 304 N HA -0.012 4.726 4.740 -0.003 0.000 0.177 304 N C 1.719 177.195 175.510 -0.056 0.000 1.018 304 N CA 0.808 53.824 53.050 -0.057 0.000 0.878 304 N CB -0.008 38.465 38.487 -0.024 0.000 0.997 304 N HN 0.377 nan 8.380 nan 0.000 0.433 305 K N 0.250 120.620 120.400 -0.051 0.000 2.214 305 K HA 0.227 4.545 4.320 -0.003 0.000 0.201 305 K C 2.055 178.622 176.600 -0.055 0.000 1.049 305 K CA 0.298 56.559 56.287 -0.044 0.000 0.978 305 K CB -0.452 32.030 32.500 -0.031 0.000 0.842 305 K HN -0.063 nan 8.250 nan 0.000 0.474 306 V N 2.027 121.900 119.914 -0.069 0.000 2.273 306 V HA -0.114 4.004 4.120 -0.003 0.000 0.242 306 V C 2.563 178.592 176.094 -0.109 0.000 1.035 306 V CA 1.684 63.937 62.300 -0.078 0.000 1.013 306 V CB -0.223 31.552 31.823 -0.079 0.000 0.652 306 V HN 0.281 nan 8.190 nan 0.000 0.452 307 K N 0.231 120.538 120.400 -0.156 0.000 2.029 307 K HA -0.083 4.236 4.320 -0.003 0.000 0.205 307 K C 0.969 177.434 176.600 -0.224 0.000 1.042 307 K CA 1.143 57.294 56.287 -0.226 0.000 0.949 307 K CB -0.025 32.273 32.500 -0.337 0.000 0.740 307 K HN 0.428 nan 8.250 nan 0.000 0.442 308 N N 1.127 119.702 118.700 -0.208 0.000 2.696 308 N HA -0.181 4.557 4.740 -0.003 0.000 0.256 308 N C -0.899 174.497 175.510 -0.191 0.000 1.031 308 N CA 0.852 53.811 53.050 -0.152 0.000 0.730 308 N CB -1.080 37.363 38.487 -0.074 0.000 0.894 308 N HN 0.510 nan 8.380 nan 0.000 0.544 309 Q N -0.634 118.969 119.800 -0.328 0.000 2.139 309 Q HA 0.337 4.675 4.340 -0.003 0.000 0.219 309 Q C 1.287 177.127 176.000 -0.267 0.000 0.805 309 Q CA 0.240 55.747 55.803 -0.493 0.000 1.024 309 Q CB 0.539 28.743 28.738 -0.890 0.000 1.163 309 Q HN 0.574 nan 8.270 nan 0.000 0.485 310 G N 1.016 109.712 108.800 -0.174 0.000 2.159 310 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.227 310 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.227 310 G C -0.202 174.638 174.900 -0.101 0.000 0.986 310 G CA -0.159 44.885 45.100 -0.092 0.000 0.651 310 G HN 0.295 nan 8.290 nan 0.000 0.523 311 D N -0.086 120.187 120.400 -0.211 0.000 2.371 311 D HA 0.448 5.086 4.640 -0.003 0.000 0.242 311 D C 0.291 176.572 176.300 -0.032 0.000 1.218 311 D CA 0.118 54.016 54.000 -0.171 0.000 0.945 311 D CB 1.079 41.505 40.800 -0.622 0.000 1.137 311 D HN 0.024 nan 8.370 nan 0.000 0.464 312 L N 1.648 122.954 121.223 0.138 0.000 2.322 312 L HA 0.329 4.667 4.340 -0.003 0.000 0.281 312 L C -2.250 174.742 176.870 0.203 0.000 1.014 312 L CA -2.347 52.623 54.840 0.216 0.000 0.815 312 L CB 0.921 43.205 42.059 0.375 0.000 1.247 312 L HN 0.013 nan 8.230 nan 0.000 0.421 313 P HA 0.137 nan 4.420 nan 0.000 0.262 313 P C -0.921 176.423 177.300 0.074 0.000 1.182 313 P CA 0.002 63.229 63.100 0.212 0.000 0.761 313 P CB 0.529 32.448 31.700 0.365 0.000 0.795 314 A N 3.516 126.195 122.820 -0.234 0.000 2.324 314 A HA 0.551 4.869 4.320 -0.003 0.000 0.330 314 A C -0.372 176.991 177.584 -0.367 0.000 1.165 314 A CA -0.424 51.150 52.037 -0.772 0.000 0.813 314 A CB 0.347 18.639 19.000 -1.180 0.000 1.197 314 A HN 0.691 nan 8.150 nan 0.000 0.484 315 Y N 0.282 120.343 120.300 -0.397 0.000 2.626 315 Y HA 0.498 5.046 4.550 -0.004 0.000 0.248 315 Y C 0.267 176.123 175.900 -0.074 0.000 1.147 315 Y CA -0.188 57.677 58.100 -0.391 0.000 1.219 315 Y CB -0.426 37.322 38.460 -1.188 0.000 1.279 315 Y HN 0.678 nan 8.280 nan 0.000 0.541 316 S N -1.886 113.692 115.700 -0.204 0.000 2.671 316 S HA 0.342 4.810 4.470 -0.003 0.000 0.277 316 S C -0.451 174.153 174.600 0.006 0.000 1.165 316 S CA -0.546 57.617 58.200 -0.062 0.000 0.822 316 S CB 1.356 64.450 63.200 -0.177 0.000 1.150 316 S HN 0.111 nan 8.310 nan 0.000 0.479 317 Y N 1.945 122.146 120.300 -0.165 0.000 2.239 317 Y HA 0.313 4.861 4.550 -0.003 0.000 0.293 317 Y C 1.114 176.816 175.900 -0.330 0.000 1.126 317 Y CA 1.150 59.124 58.100 -0.210 0.000 1.128 317 Y CB -0.805 37.522 38.460 -0.221 0.000 1.066 317 Y HN 0.729 nan 8.280 nan 0.000 0.516 318 T N 5.347 119.589 114.554 -0.521 0.000 2.853 318 T HA 0.152 4.500 4.350 -0.003 0.000 0.298 318 T C -2.573 171.583 174.700 -0.908 0.000 0.978 318 T CA -0.918 60.561 62.100 -1.034 0.000 1.152 318 T CB 0.739 69.248 68.868 -0.599 0.000 0.914 318 T HN 0.086 nan 8.240 nan 0.000 0.539 319 P HA 0.105 nan 4.420 nan 0.000 0.268 319 P C -1.698 174.939 177.300 -1.104 0.000 1.205 319 P CA -1.415 60.888 63.100 -1.328 0.000 0.771 319 P CB 0.212 31.032 31.700 -1.468 0.000 0.858 320 P HA -0.112 nan 4.420 nan 0.000 0.226 320 P C 0.495 177.615 177.300 -0.300 0.000 1.153 320 P CA 1.369 64.172 63.100 -0.496 0.000 0.777 320 P CB -0.336 31.178 31.700 -0.310 0.000 0.794 321 Y N -1.992 118.126 120.300 -0.302 0.000 2.470 321 Y HA 0.386 4.935 4.550 -0.002 0.000 0.284 321 Y C 0.415 176.224 175.900 -0.152 0.000 1.188 321 Y CA -0.904 57.090 58.100 -0.176 0.000 1.269 321 Y CB -1.650 36.728 38.460 -0.137 0.000 1.094 321 Y HN -0.324 nan 8.280 nan 0.000 0.518 322 T N 2.061 116.417 114.554 -0.331 0.000 2.916 322 T HA -0.064 4.284 4.350 -0.003 0.000 0.303 322 T C -0.224 174.406 174.700 -0.116 0.000 1.025 322 T CA -0.228 61.724 62.100 -0.246 0.000 1.142 322 T CB 0.335 68.976 68.868 -0.378 0.000 0.947 322 T HN 0.262 nan 8.240 nan 0.000 0.544 323 D N 1.333 121.701 120.400 -0.053 0.000 2.472 323 D HA 0.255 4.893 4.640 -0.003 0.000 0.248 323 D C 1.339 177.626 176.300 -0.022 0.000 1.174 323 D CA 1.439 55.435 54.000 -0.005 0.000 0.883 323 D CB -0.086 40.732 40.800 0.030 0.000 1.149 323 D HN 0.830 nan 8.370 nan 0.000 0.488 324 G N 2.375 111.181 108.800 0.011 0.000 2.175 324 G HA2 -0.129 3.830 3.960 -0.003 0.000 0.244 324 G HA3 -0.129 3.830 3.960 -0.003 0.000 0.244 324 G C 0.342 175.275 174.900 0.056 0.000 0.982 324 G CA 0.243 45.374 45.100 0.051 0.000 0.641 324 G HN 0.909 nan 8.290 nan 0.000 0.527 325 A N -0.055 122.752 122.820 -0.022 0.000 2.301 325 A HA 0.786 5.104 4.320 -0.003 0.000 0.298 325 A C 0.209 177.787 177.584 -0.010 0.000 1.185 325 A CA 0.496 52.510 52.037 -0.039 0.000 0.830 325 A CB 0.932 19.836 19.000 -0.159 0.000 1.112 325 A HN 0.879 nan 8.150 nan 0.000 0.508 326 K N 3.721 124.132 120.400 0.018 0.000 2.646 326 K HA 0.507 4.825 4.320 -0.003 0.000 0.210 326 K C -1.363 175.250 176.600 0.021 0.000 1.020 326 K CA -0.069 56.228 56.287 0.016 0.000 1.040 326 K CB 0.050 32.564 32.500 0.022 0.000 1.253 326 K HN 0.655 nan 8.250 nan 0.000 0.532 327 L N 2.560 123.795 121.223 0.020 0.000 2.399 327 L HA 0.555 4.893 4.340 -0.003 0.000 0.265 327 L C -0.227 176.668 176.870 0.041 0.000 1.089 327 L CA -1.543 53.325 54.840 0.046 0.000 0.802 327 L CB 1.710 43.816 42.059 0.077 0.000 1.180 327 L HN 0.154 nan 8.230 nan 0.000 0.454 328 V N 1.004 120.934 119.914 0.026 0.000 2.370 328 V HA 0.156 4.274 4.120 -0.003 0.000 0.283 328 V C 0.172 176.186 176.094 -0.133 0.000 1.023 328 V CA -0.647 61.629 62.300 -0.040 0.000 0.857 328 V CB 1.328 33.136 31.823 -0.025 0.000 0.985 328 V HN 0.708 nan 8.190 nan 0.000 0.443 329 E N 6.910 126.925 120.200 -0.308 0.000 2.417 329 E HA 0.160 4.508 4.350 -0.003 0.000 0.261 329 E C -2.241 174.099 176.600 -0.434 0.000 1.000 329 E CA -1.274 54.734 56.400 -0.654 0.000 0.919 329 E CB 0.811 30.133 29.700 -0.630 0.000 0.955 329 E HN 0.466 nan 8.360 nan 0.000 0.455 330 P HA -0.003 nan 4.420 nan 0.000 0.272 330 P C 0.153 177.144 177.300 -0.515 0.000 1.223 330 P CA -0.150 62.699 63.100 -0.420 0.000 0.784 330 P CB 0.736 32.143 31.700 -0.488 0.000 0.923 331 E N 1.495 121.496 120.200 -0.332 0.000 2.118 331 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 331 E C 1.838 177.938 176.600 -0.834 0.000 0.992 331 E CA 1.426 57.614 56.400 -0.355 0.000 0.804 331 E CB -0.508 29.138 29.700 -0.090 0.000 0.741 331 E HN 0.713 nan 8.360 nan 0.000 0.458 332 W N -0.296 120.449 121.300 -0.924 0.000 2.392 332 W HA -0.100 4.558 4.660 -0.004 0.000 0.279 332 W C 1.624 177.779 176.519 -0.606 0.000 1.225 332 W CA 0.135 56.648 57.345 -1.388 0.000 1.233 332 W CB -1.151 27.828 29.460 -0.800 0.000 1.122 332 W HN -0.068 nan 8.180 nan 0.000 0.561 333 F N 2.652 121.909 119.950 -1.156 0.000 2.661 333 F HA 0.087 4.612 4.527 -0.003 0.000 0.298 333 F C 2.043 177.606 175.800 -0.395 0.000 1.137 333 F CA 1.104 58.610 58.000 -0.823 0.000 1.454 333 F CB -0.097 38.252 39.000 -1.085 0.000 1.103 333 F HN -0.253 nan 8.300 nan 0.000 0.577 334 K N -0.836 119.369 120.400 -0.326 0.000 2.361 334 K HA -0.040 4.278 4.320 -0.003 0.000 0.196 334 K C 0.235 176.859 176.600 0.041 0.000 1.039 334 K CA -0.036 56.157 56.287 -0.156 0.000 1.001 334 K CB -0.059 32.390 32.500 -0.086 0.000 0.795 334 K HN 0.052 nan 8.250 nan 0.000 0.495 335 W N 2.373 123.663 121.300 -0.016 0.000 1.975 335 W HA 0.067 4.724 4.660 -0.004 0.000 0.359 335 W C 1.154 177.665 176.519 -0.013 0.000 1.363 335 W CA -1.334 56.021 57.345 0.017 0.000 1.376 335 W CB -0.399 29.112 29.460 0.085 0.000 1.231 335 W HN -0.071 nan 8.180 nan 0.000 0.641 336 S N 0.037 115.889 115.700 0.254 0.000 2.614 336 S HA 0.043 4.511 4.470 -0.003 0.000 0.265 336 S C 0.787 175.492 174.600 0.174 0.000 1.303 336 S CA -0.368 57.914 58.200 0.135 0.000 1.000 336 S CB 1.183 64.432 63.200 0.082 0.000 0.935 336 S HN 0.408 nan 8.310 nan 0.000 0.551 337 Q N 0.779 120.650 119.800 0.118 0.000 2.119 337 Q HA -0.162 4.177 4.340 -0.003 0.000 0.201 337 Q C 2.299 178.379 176.000 0.133 0.000 0.972 337 Q CA 2.211 58.096 55.803 0.136 0.000 0.847 337 Q CB -0.630 28.166 28.738 0.097 0.000 0.903 337 Q HN 0.959 nan 8.270 nan 0.000 0.433 338 Q N -0.316 119.540 119.800 0.093 0.000 2.170 338 Q HA -0.158 4.180 4.340 -0.003 0.000 0.203 338 Q C 1.856 177.897 176.000 0.068 0.000 0.976 338 Q CA 1.603 57.448 55.803 0.070 0.000 0.858 338 Q CB -0.255 28.508 28.738 0.042 0.000 0.907 338 Q HN 0.043 nan 8.270 nan 0.000 0.433 339 K N 0.893 121.335 120.400 0.069 0.000 2.057 339 K HA -0.049 4.269 4.320 -0.003 0.000 0.206 339 K C 2.127 178.805 176.600 0.130 0.000 1.050 339 K CA 1.279 57.570 56.287 0.007 0.000 0.935 339 K CB -0.073 32.383 32.500 -0.073 0.000 0.715 339 K HN 0.318 nan 8.250 nan 0.000 0.439 340 R N 0.527 121.227 120.500 0.334 0.000 2.083 340 R HA -0.102 4.236 4.340 -0.003 0.000 0.237 340 R C 2.019 178.464 176.300 0.243 0.000 1.137 340 R CA 1.603 57.955 56.100 0.420 0.000 0.951 340 R CB -0.293 30.249 30.300 0.402 0.000 0.851 340 R HN 0.218 nan 8.270 nan 0.000 0.434 341 N N 0.753 119.557 118.700 0.174 0.000 2.166 341 N HA -0.158 4.580 4.740 -0.003 0.000 0.186 341 N C 1.512 177.079 175.510 0.096 0.000 1.019 341 N CA 1.289 54.417 53.050 0.130 0.000 0.856 341 N CB -0.141 38.410 38.487 0.108 0.000 0.993 341 N HN 0.374 nan 8.380 nan 0.000 0.426 342 E N 0.362 120.605 120.200 0.071 0.000 2.047 342 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 342 E C 1.723 178.346 176.600 0.039 0.000 0.987 342 E CA 0.941 57.363 56.400 0.036 0.000 0.799 342 E CB -0.012 29.685 29.700 -0.004 0.000 0.752 342 E HN 0.315 nan 8.360 nan 0.000 0.449 343 E N 1.023 121.258 120.200 0.058 0.000 2.077 343 E HA -0.164 4.184 4.350 -0.003 0.000 0.193 343 E C 1.853 178.510 176.600 0.095 0.000 0.989 343 E CA 1.363 57.814 56.400 0.084 0.000 0.800 343 E CB -0.202 29.602 29.700 0.174 0.000 0.746 343 E HN 0.228 nan 8.360 nan 0.000 0.452 344 A N 1.322 124.207 122.820 0.109 0.000 1.883 344 A HA -0.254 4.064 4.320 -0.003 0.000 0.217 344 A C 2.028 179.643 177.584 0.053 0.000 1.186 344 A CA 2.128 54.209 52.037 0.073 0.000 0.624 344 A CB -0.556 18.494 19.000 0.082 0.000 0.822 344 A HN 0.265 nan 8.150 nan 0.000 0.444 345 K N -0.098 120.336 120.400 0.057 0.000 2.057 345 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 345 K C 2.132 178.755 176.600 0.039 0.000 1.049 345 K CA 1.483 57.799 56.287 0.047 0.000 0.931 345 K CB -0.308 32.220 32.500 0.046 0.000 0.714 345 K HN 0.564 nan 8.250 nan 0.000 0.440 346 K N 1.745 122.166 120.400 0.035 0.000 2.020 346 K HA -0.149 4.169 4.320 -0.003 0.000 0.212 346 K C 2.257 178.873 176.600 0.027 0.000 1.050 346 K CA 1.195 57.498 56.287 0.026 0.000 0.929 346 K CB -0.163 32.351 32.500 0.023 0.000 0.714 346 K HN 0.047 nan 8.250 nan 0.000 0.443 347 L N 0.921 122.164 121.223 0.033 0.000 2.012 347 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 347 L C 2.604 179.492 176.870 0.030 0.000 1.073 347 L CA 1.036 55.893 54.840 0.028 0.000 0.748 347 L CB -0.424 41.651 42.059 0.025 0.000 0.891 347 L HN 0.336 nan 8.230 nan 0.000 0.431 348 L N -0.403 120.844 121.223 0.039 0.000 2.046 348 L HA -0.205 4.133 4.340 -0.003 0.000 0.208 348 L C 2.759 179.689 176.870 0.099 0.000 1.077 348 L CA 1.462 56.349 54.840 0.079 0.000 0.747 348 L CB -0.431 41.667 42.059 0.065 0.000 0.896 348 L HN 0.285 nan 8.230 nan 0.000 0.432 349 A N -0.358 122.495 122.820 0.055 0.000 1.933 349 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 349 A C 1.992 179.566 177.584 -0.017 0.000 1.175 349 A CA 1.597 53.645 52.037 0.019 0.000 0.628 349 A CB -0.417 18.591 19.000 0.015 0.000 0.814 349 A HN 0.530 nan 8.150 nan 0.000 0.444 350 E N -0.338 119.857 120.200 -0.008 0.000 2.153 350 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 350 E C 2.017 178.588 176.600 -0.047 0.000 0.988 350 E CA 0.887 57.272 56.400 -0.024 0.000 0.811 350 E CB -0.232 29.462 29.700 -0.009 0.000 0.746 350 E HN 0.624 nan 8.360 nan 0.000 0.466 351 A N 0.009 122.813 122.820 -0.026 0.000 2.206 351 A HA 0.204 4.522 4.320 -0.003 0.000 0.211 351 A C 1.711 179.157 177.584 -0.230 0.000 1.158 351 A CA 0.991 52.999 52.037 -0.047 0.000 0.761 351 A CB -0.077 18.974 19.000 0.084 0.000 0.801 351 A HN 0.362 nan 8.150 nan 0.000 0.473 352 G N -2.629 106.004 108.800 -0.279 0.000 2.192 352 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.193 352 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.193 352 G C -0.145 174.373 174.900 -0.637 0.000 0.999 352 G CA -0.107 44.688 45.100 -0.508 0.000 0.659 352 G HN 0.336 nan 8.290 nan 0.000 0.503 353 F N 1.958 121.879 119.950 -0.048 0.000 2.482 353 F HA 0.737 5.262 4.527 -0.003 0.000 0.331 353 F C 0.758 176.542 175.800 -0.026 0.000 1.115 353 F CA 0.119 58.095 58.000 -0.040 0.000 0.955 353 F CB 2.297 41.266 39.000 -0.052 0.000 1.136 353 F HN 0.237 nan 8.300 nan 0.000 0.452 354 T N -1.474 113.170 114.554 0.150 0.000 2.716 354 T HA 0.649 4.998 4.350 -0.003 0.000 0.286 354 T C 0.828 175.578 174.700 0.082 0.000 1.052 354 T CA -0.330 61.824 62.100 0.089 0.000 1.024 354 T CB 1.316 70.209 68.868 0.042 0.000 1.349 354 T HN 0.490 nan 8.240 nan 0.000 0.525 355 A N 0.957 123.811 122.820 0.057 0.000 1.933 355 A HA -0.089 4.229 4.320 -0.003 0.000 0.218 355 A C 1.922 179.532 177.584 0.044 0.000 1.175 355 A CA 2.014 54.080 52.037 0.049 0.000 0.628 355 A CB -1.126 17.898 19.000 0.038 0.000 0.814 355 A HN 0.947 nan 8.150 nan 0.000 0.444 356 D N -1.207 119.215 120.400 0.037 0.000 2.317 356 D HA -0.045 4.594 4.640 -0.003 0.000 0.211 356 D C 0.099 176.421 176.300 0.036 0.000 0.966 356 D CA 0.680 54.697 54.000 0.029 0.000 0.876 356 D CB -0.002 40.809 40.800 0.018 0.000 0.927 356 D HN 0.190 nan 8.370 nan 0.000 0.519 357 K N 1.579 122.010 120.400 0.052 0.000 2.920 357 K HA 0.292 4.610 4.320 -0.003 0.000 0.175 357 K C -2.677 174.014 176.600 0.152 0.000 1.099 357 K CA -1.378 54.949 56.287 0.066 0.000 0.939 357 K CB 2.416 34.931 32.500 0.023 0.000 1.148 357 K HN 0.205 nan 8.250 nan 0.000 0.613 358 P HA 0.156 nan 4.420 nan 0.000 0.276 358 P C -0.264 177.125 177.300 0.148 0.000 1.244 358 P CA -0.844 62.345 63.100 0.148 0.000 0.801 358 P CB 1.101 32.840 31.700 0.065 0.000 1.006 359 L N 1.762 122.961 121.223 -0.040 0.000 2.319 359 L HA 0.368 4.706 4.340 -0.003 0.000 0.280 359 L C -0.391 176.416 176.870 -0.106 0.000 1.099 359 L CA 0.773 55.387 54.840 -0.377 0.000 0.828 359 L CB 0.131 41.781 42.059 -0.681 0.000 1.150 359 L HN 0.289 nan 8.230 nan 0.000 0.442 360 T N 6.653 121.178 114.554 -0.049 0.000 2.829 360 T HA 0.755 5.103 4.350 -0.003 0.000 0.280 360 T C -0.799 173.982 174.700 0.136 0.000 0.999 360 T CA -0.048 62.046 62.100 -0.011 0.000 0.983 360 T CB 0.838 69.702 68.868 -0.007 0.000 0.968 360 T HN 0.520 nan 8.240 nan 0.000 0.446 361 F N -0.600 119.364 119.950 0.025 0.000 2.779 361 F HA 0.693 5.218 4.527 -0.004 0.000 0.316 361 F C -1.466 174.388 175.800 0.089 0.000 1.164 361 F CA -1.381 56.675 58.000 0.093 0.000 0.924 361 F CB 0.879 40.021 39.000 0.237 0.000 1.348 361 F HN 0.215 nan 8.300 nan 0.000 0.467 362 D N 1.893 122.492 120.400 0.332 0.000 2.175 362 D HA 0.386 5.024 4.640 -0.003 0.000 0.248 362 D C -1.048 175.450 176.300 0.331 0.000 1.047 362 D CA -0.062 54.065 54.000 0.212 0.000 0.883 362 D CB 2.487 43.401 40.800 0.191 0.000 1.180 362 D HN 0.721 nan 8.370 nan 0.000 0.438 363 L N 3.307 124.683 121.223 0.255 0.000 2.295 363 L HA 0.312 4.650 4.340 -0.003 0.000 0.281 363 L C -1.194 175.872 176.870 0.328 0.000 1.018 363 L CA -0.880 54.162 54.840 0.337 0.000 0.841 363 L CB 0.907 43.141 42.059 0.291 0.000 1.218 363 L HN 0.162 nan 8.230 nan 0.000 0.424 364 L N 6.252 127.667 121.223 0.320 0.000 2.334 364 L HA 0.526 4.864 4.340 -0.003 0.000 0.277 364 L C -0.912 176.169 176.870 0.351 0.000 1.075 364 L CA 0.086 55.084 54.840 0.264 0.000 0.804 364 L CB 1.135 43.313 42.059 0.199 0.000 1.174 364 L HN 0.531 nan 8.230 nan 0.000 0.438 365 Y N 2.235 122.620 120.300 0.142 0.000 2.588 365 Y HA 0.604 5.153 4.550 -0.002 0.000 0.343 365 Y C -0.959 174.805 175.900 -0.228 0.000 1.065 365 Y CA -1.553 56.537 58.100 -0.016 0.000 1.038 365 Y CB 0.786 39.276 38.460 0.050 0.000 1.297 365 Y HN 0.711 nan 8.280 nan 0.000 0.467 366 N N 0.546 118.880 118.700 -0.611 0.000 2.499 366 N HA 0.149 4.887 4.740 -0.003 0.000 0.281 366 N C -0.698 174.773 175.510 -0.066 0.000 1.098 366 N CA -0.397 52.307 53.050 -0.577 0.000 0.979 366 N CB 1.314 39.354 38.487 -0.744 0.000 1.121 366 N HN 0.783 nan 8.380 nan 0.000 0.466 367 T N 1.157 115.662 114.554 -0.082 0.000 2.849 367 T HA 0.127 4.475 4.350 -0.003 0.000 0.289 367 T C 0.331 175.108 174.700 0.128 0.000 1.010 367 T CA 0.509 62.636 62.100 0.044 0.000 1.161 367 T CB -0.324 68.548 68.868 0.008 0.000 0.989 367 T HN 0.730 nan 8.240 nan 0.000 0.523 368 S N 1.738 117.555 115.700 0.194 0.000 2.678 368 S HA 0.171 4.639 4.470 -0.003 0.000 0.290 368 S C -0.071 174.566 174.600 0.060 0.000 1.047 368 S CA -0.830 57.420 58.200 0.083 0.000 0.851 368 S CB 1.081 64.291 63.200 0.018 0.000 1.058 368 S HN 0.532 nan 8.310 nan 0.000 0.451 369 D N 1.941 122.334 120.400 -0.011 0.000 2.162 369 D HA -0.014 4.624 4.640 -0.003 0.000 0.203 369 D C 1.891 178.150 176.300 -0.069 0.000 0.967 369 D CA 1.185 55.173 54.000 -0.019 0.000 0.840 369 D CB -0.110 40.675 40.800 -0.024 0.000 0.972 369 D HN 0.421 nan 8.370 nan 0.000 0.482 370 L N 1.027 122.167 121.223 -0.138 0.000 2.027 370 L HA -0.141 4.197 4.340 -0.003 0.000 0.206 370 L C 2.112 178.899 176.870 -0.138 0.000 1.074 370 L CA 1.809 56.547 54.840 -0.170 0.000 0.745 370 L CB -0.585 41.330 42.059 -0.239 0.000 0.898 370 L HN 0.025 nan 8.230 nan 0.000 0.433 371 H N -0.004 119.083 119.070 0.029 0.000 2.389 371 H HA -0.146 4.408 4.556 -0.003 0.000 0.299 371 H C 2.161 177.284 175.328 -0.341 0.000 1.081 371 H CA 1.587 57.628 56.048 -0.012 0.000 1.345 371 H CB -0.286 29.544 29.762 0.113 0.000 1.393 371 H HN 0.442 nan 8.280 nan 0.000 0.520 372 K N 1.318 121.527 120.400 -0.318 0.000 2.032 372 K HA -0.156 4.162 4.320 -0.003 0.000 0.209 372 K C 2.113 178.559 176.600 -0.257 0.000 1.048 372 K CA 1.354 57.337 56.287 -0.507 0.000 0.927 372 K CB 0.163 32.594 32.500 -0.114 0.000 0.712 372 K HN 0.025 nan 8.250 nan 0.000 0.441 373 K N 0.608 120.927 120.400 -0.135 0.000 2.057 373 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 373 K C 2.226 178.773 176.600 -0.089 0.000 1.049 373 K CA 1.444 57.674 56.287 -0.094 0.000 0.931 373 K CB -0.242 32.213 32.500 -0.075 0.000 0.714 373 K HN 0.259 nan 8.250 nan 0.000 0.440 374 L N 0.336 121.519 121.223 -0.067 0.000 2.056 374 L HA -0.156 4.182 4.340 -0.003 0.000 0.207 374 L C 2.635 179.489 176.870 -0.026 0.000 1.078 374 L CA 1.123 55.946 54.840 -0.028 0.000 0.749 374 L CB -0.646 41.434 42.059 0.035 0.000 0.901 374 L HN 0.126 nan 8.230 nan 0.000 0.433 375 A N 0.527 123.313 122.820 -0.057 0.000 1.883 375 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 375 A C 2.235 179.750 177.584 -0.116 0.000 1.186 375 A CA 1.740 53.725 52.037 -0.087 0.000 0.624 375 A CB -0.754 18.117 19.000 -0.216 0.000 0.822 375 A HN 0.343 nan 8.150 nan 0.000 0.444 376 I N -0.330 120.171 120.570 -0.114 0.000 2.163 376 I HA -0.334 3.834 4.170 -0.003 0.000 0.243 376 I C 2.988 179.053 176.117 -0.086 0.000 1.085 376 I CA 1.274 62.526 61.300 -0.080 0.000 1.347 376 I CB -0.319 37.642 38.000 -0.065 0.000 1.044 376 I HN 0.380 nan 8.210 nan 0.000 0.408 377 A N 0.078 122.841 122.820 -0.096 0.000 1.873 377 A HA -0.137 4.181 4.320 -0.003 0.000 0.215 377 A C 2.418 179.906 177.584 -0.159 0.000 1.186 377 A CA 1.637 53.613 52.037 -0.102 0.000 0.616 377 A CB -0.951 17.994 19.000 -0.093 0.000 0.823 377 A HN 0.236 nan 8.150 nan 0.000 0.442 378 V N -0.090 119.684 119.914 -0.232 0.000 2.343 378 V HA -0.244 3.875 4.120 -0.003 0.000 0.247 378 V C 3.050 178.870 176.094 -0.457 0.000 1.051 378 V CA 1.896 63.914 62.300 -0.471 0.000 1.036 378 V CB -1.150 30.276 31.823 -0.661 0.000 0.654 378 V HN 0.615 nan 8.190 nan 0.000 0.451 379 A N -0.706 121.972 122.820 -0.237 0.000 1.933 379 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 379 A C 2.566 180.147 177.584 -0.005 0.000 1.175 379 A CA 2.268 54.272 52.037 -0.056 0.000 0.628 379 A CB -0.719 18.260 19.000 -0.035 0.000 0.814 379 A HN 0.508 nan 8.150 nan 0.000 0.444 380 S N -0.518 115.153 115.700 -0.048 0.000 2.368 380 S HA -0.082 4.386 4.470 -0.003 0.000 0.224 380 S C 1.927 176.526 174.600 -0.001 0.000 1.029 380 S CA 1.250 59.440 58.200 -0.018 0.000 0.988 380 S CB -0.496 62.683 63.200 -0.035 0.000 0.838 380 S HN 0.480 nan 8.310 nan 0.000 0.462 381 I N 0.144 120.682 120.570 -0.054 0.000 2.179 381 I HA -0.168 4.000 4.170 -0.003 0.000 0.242 381 I C 2.217 178.398 176.117 0.106 0.000 1.088 381 I CA 1.117 62.400 61.300 -0.027 0.000 1.357 381 I CB -0.380 37.541 38.000 -0.131 0.000 1.051 381 I HN 0.423 nan 8.210 nan 0.000 0.409 382 W N 1.514 122.815 121.300 0.001 0.000 2.358 382 W HA -0.206 4.453 4.660 -0.001 0.000 0.303 382 W C 2.687 179.212 176.519 0.011 0.000 1.208 382 W CA 1.193 58.547 57.345 0.016 0.000 1.274 382 W CB -0.892 28.583 29.460 0.025 0.000 1.138 382 W HN 0.128 nan 8.180 nan 0.000 0.515 383 K N 1.085 121.618 120.400 0.222 0.000 2.026 383 K HA -0.178 4.140 4.320 -0.003 0.000 0.208 383 K C 1.941 178.598 176.600 0.095 0.000 1.048 383 K CA 1.891 58.246 56.287 0.113 0.000 0.929 383 K CB -0.650 31.888 32.500 0.063 0.000 0.713 383 K HN -0.099 nan 8.250 nan 0.000 0.439 384 K N -0.164 120.288 120.400 0.087 0.000 2.009 384 K HA -0.092 4.226 4.320 -0.003 0.000 0.210 384 K C 1.699 178.351 176.600 0.085 0.000 1.049 384 K CA 1.791 58.120 56.287 0.070 0.000 0.929 384 K CB -0.130 32.403 32.500 0.055 0.000 0.714 384 K HN 0.214 nan 8.250 nan 0.000 0.440 385 N N -0.081 118.691 118.700 0.121 0.000 2.416 385 N HA -0.006 4.732 4.740 -0.003 0.000 0.177 385 N C 1.348 176.929 175.510 0.118 0.000 1.036 385 N CA 0.819 53.944 53.050 0.124 0.000 0.901 385 N CB 0.354 38.936 38.487 0.158 0.000 0.976 385 N HN 0.153 nan 8.380 nan 0.000 0.444 386 L N -1.758 119.538 121.223 0.122 0.000 2.840 386 L HA 0.309 4.647 4.340 -0.003 0.000 0.249 386 L C 0.883 177.793 176.870 0.065 0.000 1.119 386 L CA 0.189 55.078 54.840 0.082 0.000 0.930 386 L CB 0.544 42.632 42.059 0.048 0.000 1.295 386 L HN 0.136 nan 8.230 nan 0.000 0.534 387 G N 1.082 109.925 108.800 0.071 0.000 2.143 387 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.248 387 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.248 387 G C 0.164 175.088 174.900 0.040 0.000 0.991 387 G CA 0.204 45.336 45.100 0.054 0.000 0.689 387 G HN 0.087 nan 8.290 nan 0.000 0.522 388 V N 0.900 120.837 119.914 0.038 0.000 2.732 388 V HA 0.395 4.513 4.120 -0.003 0.000 0.297 388 V C 0.286 176.359 176.094 -0.035 0.000 1.060 388 V CA -0.679 61.621 62.300 0.000 0.000 1.038 388 V CB 1.444 33.278 31.823 0.020 0.000 1.003 388 V HN 0.378 nan 8.190 nan 0.000 0.481 389 N N 2.788 121.432 118.700 -0.092 0.000 2.424 389 N HA 0.434 5.172 4.740 -0.003 0.000 0.271 389 N C -0.784 174.556 175.510 -0.284 0.000 0.985 389 N CA -0.205 52.772 53.050 -0.121 0.000 0.921 389 N CB 1.868 40.312 38.487 -0.072 0.000 1.149 389 N HN 0.506 nan 8.380 nan 0.000 0.492 390 V N 1.228 120.977 119.914 -0.276 0.000 2.487 390 V HA 0.515 4.634 4.120 -0.003 0.000 0.298 390 V C -0.528 175.452 176.094 -0.190 0.000 1.028 390 V CA -0.886 61.153 62.300 -0.435 0.000 0.860 390 V CB 1.031 32.554 31.823 -0.500 0.000 0.991 390 V HN 0.521 nan 8.190 nan 0.000 0.427 391 N N 5.562 124.180 118.700 -0.138 0.000 2.419 391 N HA 0.569 5.307 4.740 -0.003 0.000 0.264 391 N C -0.973 174.562 175.510 0.042 0.000 1.031 391 N CA -0.587 52.449 53.050 -0.023 0.000 0.951 391 N CB 1.484 39.971 38.487 0.001 0.000 1.101 391 N HN 0.623 nan 8.380 nan 0.000 0.488 392 L N 2.545 123.817 121.223 0.082 0.000 2.380 392 L HA 0.223 4.561 4.340 -0.003 0.000 0.273 392 L C 0.404 177.372 176.870 0.165 0.000 1.138 392 L CA 0.254 55.200 54.840 0.178 0.000 0.832 392 L CB 0.341 42.532 42.059 0.220 0.000 1.124 392 L HN 0.584 nan 8.230 nan 0.000 0.454 393 E N 2.712 123.008 120.200 0.160 0.000 2.308 393 E HA 0.449 4.797 4.350 -0.003 0.000 0.275 393 E C -1.587 174.895 176.600 -0.196 0.000 0.890 393 E CA -0.982 55.436 56.400 0.029 0.000 0.754 393 E CB 1.901 31.627 29.700 0.043 0.000 1.207 393 E HN 0.549 nan 8.360 nan 0.000 0.426 394 N N 2.332 120.840 118.700 -0.319 0.000 2.319 394 N HA 0.300 5.038 4.740 -0.003 0.000 0.305 394 N C -0.815 174.542 175.510 -0.255 0.000 1.103 394 N CA -0.636 52.047 53.050 -0.611 0.000 0.815 394 N CB 2.517 40.510 38.487 -0.823 0.000 1.288 394 N HN 0.581 nan 8.380 nan 0.000 0.493 395 Q N 0.011 119.698 119.800 -0.188 0.000 2.451 395 Q HA 0.311 4.649 4.340 -0.003 0.000 0.281 395 Q C -0.844 175.151 176.000 -0.008 0.000 1.099 395 Q CA -0.879 54.902 55.803 -0.038 0.000 0.806 395 Q CB 2.153 30.925 28.738 0.056 0.000 1.419 395 Q HN 0.525 nan 8.270 nan 0.000 0.427 396 E N 0.762 120.990 120.200 0.046 0.000 2.408 396 E HA -0.103 4.245 4.350 -0.003 0.000 0.259 396 E C 0.360 177.083 176.600 0.206 0.000 1.110 396 E CA 0.072 56.532 56.400 0.100 0.000 0.929 396 E CB 0.417 30.174 29.700 0.094 0.000 0.971 396 E HN 0.736 nan 8.360 nan 0.000 0.438 397 W N 3.226 124.538 121.300 0.020 0.000 2.317 397 W HA -0.328 4.331 4.660 -0.003 0.000 0.318 397 W C 1.703 178.321 176.519 0.165 0.000 1.227 397 W CA 2.335 59.731 57.345 0.086 0.000 1.269 397 W CB 0.037 29.522 29.460 0.041 0.000 1.155 397 W HN 0.596 nan 8.180 nan 0.000 0.484 398 K N -0.402 120.092 120.400 0.155 0.000 2.097 398 K HA -0.134 4.184 4.320 -0.003 0.000 0.206 398 K C 1.811 178.391 176.600 -0.033 0.000 1.049 398 K CA 2.173 58.441 56.287 -0.031 0.000 0.933 398 K CB -1.053 31.485 32.500 0.063 0.000 0.717 398 K HN -0.088 nan 8.250 nan 0.000 0.442 399 T N 0.970 115.548 114.554 0.040 0.000 2.777 399 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 399 T C 1.326 176.042 174.700 0.026 0.000 1.040 399 T CA 1.192 63.310 62.100 0.030 0.000 1.141 399 T CB -0.407 68.491 68.868 0.051 0.000 0.868 399 T HN 0.349 nan 8.240 nan 0.000 0.444 400 F N 2.035 121.916 119.950 -0.115 0.000 2.091 400 F HA -0.123 4.403 4.527 -0.003 0.000 0.299 400 F C 1.830 177.477 175.800 -0.256 0.000 1.103 400 F CA 1.280 59.178 58.000 -0.169 0.000 1.228 400 F CB -0.542 38.380 39.000 -0.130 0.000 0.984 400 F HN 0.060 nan 8.300 nan 0.000 0.477 401 L N -0.032 120.958 121.223 -0.389 0.000 2.056 401 L HA -0.189 4.149 4.340 -0.003 0.000 0.207 401 L C 2.247 178.987 176.870 -0.216 0.000 1.078 401 L CA 1.788 56.333 54.840 -0.491 0.000 0.749 401 L CB -0.922 40.868 42.059 -0.448 0.000 0.901 401 L HN 0.167 nan 8.230 nan 0.000 0.433 402 D N -0.436 119.896 120.400 -0.114 0.000 2.117 402 D HA -0.182 4.456 4.640 -0.003 0.000 0.197 402 D C 2.005 178.293 176.300 -0.020 0.000 0.987 402 D CA 1.650 55.639 54.000 -0.018 0.000 0.829 402 D CB 0.135 40.919 40.800 -0.026 0.000 0.961 402 D HN 0.094 nan 8.370 nan 0.000 0.460 403 T N -0.156 114.348 114.554 -0.084 0.000 2.635 403 T HA -0.201 4.147 4.350 -0.003 0.000 0.267 403 T C 2.023 176.672 174.700 -0.084 0.000 1.040 403 T CA 1.575 63.636 62.100 -0.065 0.000 1.156 403 T CB -0.227 68.586 68.868 -0.092 0.000 0.863 403 T HN 0.202 nan 8.240 nan 0.000 0.430 404 R N -0.131 120.155 120.500 -0.357 0.000 2.081 404 R HA -0.056 4.282 4.340 -0.003 0.000 0.235 404 R C 2.513 178.779 176.300 -0.057 0.000 1.131 404 R CA 1.250 57.067 56.100 -0.471 0.000 0.960 404 R CB -0.381 29.377 30.300 -0.904 0.000 0.856 404 R HN 0.557 nan 8.270 nan 0.000 0.436 405 H N 0.782 119.818 119.070 -0.057 0.000 2.353 405 H HA -0.113 4.442 4.556 -0.003 0.000 0.300 405 H C 2.004 177.436 175.328 0.174 0.000 1.090 405 H CA 1.432 57.506 56.048 0.043 0.000 1.327 405 H CB 0.103 29.840 29.762 -0.042 0.000 1.383 405 H HN 0.386 nan 8.280 nan 0.000 0.508 406 Q N -0.413 119.516 119.800 0.215 0.000 2.230 406 Q HA -0.003 4.335 4.340 -0.003 0.000 0.202 406 Q C 1.294 177.327 176.000 0.056 0.000 0.963 406 Q CA 0.698 56.578 55.803 0.127 0.000 0.866 406 Q CB 0.401 29.181 28.738 0.070 0.000 0.931 406 Q HN 0.643 nan 8.270 nan 0.000 0.452 407 G N 1.432 110.304 108.800 0.120 0.000 2.137 407 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.237 407 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.237 407 G C 0.354 175.217 174.900 -0.063 0.000 1.002 407 G CA 0.482 45.499 45.100 -0.138 0.000 0.702 407 G HN 0.385 nan 8.290 nan 0.000 0.515 408 T N -0.879 113.756 114.554 0.135 0.000 3.389 408 T HA 0.623 4.971 4.350 -0.003 0.000 0.238 408 T C -0.023 174.793 174.700 0.194 0.000 1.178 408 T CA 0.047 62.198 62.100 0.085 0.000 1.117 408 T CB -0.649 68.257 68.868 0.063 0.000 1.177 408 T HN 1.553 nan 8.240 nan 0.000 0.653 409 F N -1.819 118.096 119.950 -0.058 0.000 2.711 409 F HA 0.731 5.256 4.527 -0.003 0.000 0.313 409 F C -0.729 175.038 175.800 -0.055 0.000 1.141 409 F CA -1.428 56.549 58.000 -0.039 0.000 0.941 409 F CB 0.718 39.686 39.000 -0.053 0.000 1.349 409 F HN -0.144 nan 8.300 nan 0.000 0.464 410 D N 0.491 120.878 120.400 -0.021 0.000 2.805 410 D HA 0.265 4.903 4.640 -0.003 0.000 0.271 410 D C -0.340 175.683 176.300 -0.462 0.000 1.166 410 D CA 1.219 55.041 54.000 -0.297 0.000 1.004 410 D CB 0.761 41.557 40.800 -0.006 0.000 1.136 410 D HN 0.240 nan 8.370 nan 0.000 0.444 411 V N 0.688 120.590 119.914 -0.021 0.000 2.638 411 V HA 0.748 4.866 4.120 -0.003 0.000 0.306 411 V C -0.647 175.665 176.094 0.363 0.000 1.052 411 V CA -0.933 61.412 62.300 0.076 0.000 0.885 411 V CB 1.775 33.580 31.823 -0.030 0.000 0.999 411 V HN 0.268 nan 8.190 nan 0.000 0.424 412 A N 4.161 127.158 122.820 0.296 0.000 2.401 412 A HA 0.831 5.149 4.320 -0.003 0.000 0.310 412 A C -0.286 177.380 177.584 0.137 0.000 1.075 412 A CA -0.800 51.324 52.037 0.145 0.000 0.746 412 A CB 1.685 20.488 19.000 -0.330 0.000 1.277 412 A HN 0.765 nan 8.150 nan 0.000 0.425 413 R N 1.014 121.618 120.500 0.174 0.000 2.594 413 R HA 0.583 4.921 4.340 -0.003 0.000 0.272 413 R C -0.421 175.644 176.300 -0.392 0.000 1.074 413 R CA 0.876 56.829 56.100 -0.246 0.000 1.105 413 R CB 0.726 30.933 30.300 -0.155 0.000 1.008 413 R HN 1.208 nan 8.270 nan 0.000 0.472 414 A N 1.474 123.789 122.820 -0.841 0.000 2.609 414 A HA 0.688 5.006 4.320 -0.003 0.000 0.291 414 A C -1.121 175.953 177.584 -0.850 0.000 1.096 414 A CA -0.219 51.347 52.037 -0.785 0.000 0.684 414 A CB 1.916 20.249 19.000 -1.112 0.000 1.282 414 A HN 0.800 nan 8.150 nan 0.000 0.412 415 G N -0.417 108.207 108.800 -0.294 0.000 2.731 415 G HA2 0.559 4.517 3.960 -0.003 0.000 0.298 415 G HA3 0.559 4.517 3.960 -0.003 0.000 0.298 415 G C -1.459 173.634 174.900 0.322 0.000 1.424 415 G CA -0.242 44.890 45.100 0.053 0.000 1.029 415 G HN 0.885 nan 8.290 nan 0.000 0.518 416 W N 2.511 123.943 121.300 0.220 0.000 2.600 416 W HA 0.536 5.194 4.660 -0.004 0.000 0.325 416 W C -1.144 175.267 176.519 -0.180 0.000 1.034 416 W CA -0.838 56.512 57.345 0.009 0.000 1.226 416 W CB 2.006 31.442 29.460 -0.040 0.000 1.379 416 W HN 0.525 nan 8.180 nan 0.000 0.466 417 c N 3.930 122.053 118.600 -0.794 0.000 2.435 417 c HA 0.693 5.261 4.570 -0.003 0.000 0.333 417 c C 0.891 174.424 174.090 -0.927 0.000 1.202 417 c CA -0.492 55.429 56.329 -0.680 0.000 1.830 417 c CB 0.702 42.879 42.510 -0.555 0.000 2.326 417 c HN 0.689 nan 8.230 nan 0.000 0.507 418 A N 1.823 124.343 122.820 -0.500 0.000 2.483 418 A HA 0.240 4.558 4.320 -0.003 0.000 0.238 418 A C 0.746 178.148 177.584 -0.305 0.000 1.070 418 A CA 0.282 52.074 52.037 -0.409 0.000 0.770 418 A CB 0.181 19.143 19.000 -0.063 0.000 1.008 418 A HN 0.932 nan 8.150 nan 0.000 0.497 419 D N -0.961 119.295 120.400 -0.241 0.000 2.392 419 D HA 0.182 4.820 4.640 -0.003 0.000 0.206 419 D C -0.519 175.898 176.300 0.196 0.000 1.046 419 D CA 1.242 55.251 54.000 0.015 0.000 0.865 419 D CB 0.235 41.064 40.800 0.048 0.000 0.969 419 D HN 0.639 nan 8.370 nan 0.000 0.509 420 Y N -1.777 118.540 120.300 0.028 0.000 2.581 420 Y HA 0.446 4.995 4.550 -0.003 0.000 0.337 420 Y C -0.651 175.244 175.900 -0.008 0.000 1.108 420 Y CA -1.532 56.578 58.100 0.015 0.000 1.033 420 Y CB 0.370 38.830 38.460 -0.001 0.000 1.318 420 Y HN -0.406 nan 8.280 nan 0.000 0.459 421 N N 3.023 121.775 118.700 0.086 0.000 2.739 421 N HA 0.193 4.931 4.740 -0.003 0.000 0.266 421 N C -1.084 174.405 175.510 -0.035 0.000 1.168 421 N CA 0.484 53.538 53.050 0.007 0.000 1.055 421 N CB -0.209 38.321 38.487 0.071 0.000 1.393 421 N HN 0.771 nan 8.380 nan 0.000 0.514 422 E N 2.402 122.498 120.200 -0.173 0.000 2.400 422 E HA 0.210 4.558 4.350 -0.003 0.000 0.285 422 E C -2.437 173.926 176.600 -0.395 0.000 1.005 422 E CA -1.286 54.968 56.400 -0.242 0.000 0.816 422 E CB 1.665 31.228 29.700 -0.228 0.000 1.220 422 E HN 0.059 nan 8.360 nan 0.000 0.426 423 P HA -0.102 nan 4.420 nan 0.000 0.219 423 P C 1.146 178.115 177.300 -0.553 0.000 1.146 423 P CA 1.859 64.602 63.100 -0.595 0.000 0.808 423 P CB 0.122 31.284 31.700 -0.897 0.000 0.779 424 T N -4.608 109.605 114.554 -0.567 0.000 2.962 424 T HA -0.079 4.269 4.350 -0.003 0.000 0.270 424 T C 1.981 176.495 174.700 -0.311 0.000 1.088 424 T CA 1.167 63.074 62.100 -0.323 0.000 1.127 424 T CB -1.132 67.687 68.868 -0.082 0.000 0.883 424 T HN -0.028 nan 8.240 nan 0.000 0.493 425 S N 0.046 115.403 115.700 -0.572 0.000 2.419 425 S HA -0.019 4.449 4.470 -0.003 0.000 0.235 425 S C 1.287 175.716 174.600 -0.285 0.000 1.019 425 S CA 0.835 58.621 58.200 -0.689 0.000 0.982 425 S CB -0.568 61.978 63.200 -1.090 0.000 0.789 425 S HN 0.561 nan 8.310 nan 0.000 0.490 426 F N 0.951 120.717 119.950 -0.307 0.000 2.164 426 F HA 0.284 4.809 4.527 -0.003 0.000 0.287 426 F C 1.998 177.647 175.800 -0.252 0.000 1.086 426 F CA 0.609 58.384 58.000 -0.375 0.000 1.249 426 F CB -0.674 37.954 39.000 -0.621 0.000 1.059 426 F HN 0.089 nan 8.300 nan 0.000 0.490 427 L N 0.074 121.309 121.223 0.019 0.000 2.131 427 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 427 L C 1.943 178.899 176.870 0.143 0.000 1.092 427 L CA 0.954 55.907 54.840 0.189 0.000 0.759 427 L CB -0.733 41.391 42.059 0.108 0.000 0.903 427 L HN 0.162 nan 8.230 nan 0.000 0.435 428 N N -0.355 118.259 118.700 -0.143 0.000 2.364 428 N HA -0.140 4.598 4.740 -0.003 0.000 0.183 428 N C 1.878 177.258 175.510 -0.216 0.000 1.022 428 N CA 1.747 54.610 53.050 -0.312 0.000 0.883 428 N CB -0.364 37.469 38.487 -1.090 0.000 0.965 428 N HN 0.462 nan 8.380 nan 0.000 0.438 429 T N -2.456 111.958 114.554 -0.234 0.000 3.113 429 T HA 0.061 4.409 4.350 -0.003 0.000 0.263 429 T C 1.397 175.998 174.700 -0.165 0.000 1.143 429 T CA 0.499 62.457 62.100 -0.237 0.000 1.090 429 T CB 0.003 68.496 68.868 -0.625 0.000 0.922 429 T HN -0.033 nan 8.240 nan 0.000 0.521 430 M N 0.274 119.839 119.600 -0.059 0.000 2.371 430 M HA 0.379 4.857 4.480 -0.003 0.000 0.246 430 M C -0.072 176.265 176.300 0.062 0.000 1.103 430 M CA -0.336 54.883 55.300 -0.134 0.000 1.010 430 M CB -0.568 31.727 32.600 -0.508 0.000 1.457 430 M HN 0.227 nan 8.290 nan 0.000 0.486 431 L N 1.384 122.743 121.223 0.226 0.000 2.506 431 L HA -0.011 4.327 4.340 -0.003 0.000 0.281 431 L C 1.830 178.758 176.870 0.097 0.000 1.228 431 L CA 0.605 55.595 54.840 0.250 0.000 0.850 431 L CB 0.459 42.648 42.059 0.217 0.000 1.110 431 L HN 0.380 nan 8.230 nan 0.000 0.496 432 S N 0.826 116.563 115.700 0.062 0.000 2.382 432 S HA -0.146 4.322 4.470 -0.003 0.000 0.228 432 S C 0.889 175.491 174.600 0.002 0.000 1.027 432 S CA 0.981 59.173 58.200 -0.014 0.000 0.991 432 S CB -0.314 62.863 63.200 -0.038 0.000 0.823 432 S HN 0.757 nan 8.310 nan 0.000 0.469 433 D N 1.150 121.568 120.400 0.030 0.000 2.340 433 D HA 0.212 4.850 4.640 -0.003 0.000 0.217 433 D C 0.469 176.783 176.300 0.024 0.000 1.081 433 D CA -0.067 53.945 54.000 0.021 0.000 0.842 433 D CB -0.369 40.446 40.800 0.024 0.000 0.934 433 D HN 0.349 nan 8.370 nan 0.000 0.511 434 S N 0.416 116.142 115.700 0.043 0.000 2.549 434 S HA 0.107 4.576 4.470 -0.003 0.000 0.283 434 S C 1.564 176.162 174.600 -0.003 0.000 1.320 434 S CA 0.093 58.333 58.200 0.066 0.000 1.058 434 S CB 0.820 64.093 63.200 0.121 0.000 0.882 434 S HN 0.284 nan 8.310 nan 0.000 0.498 435 S N 3.666 119.352 115.700 -0.023 0.000 2.474 435 S HA -0.076 4.392 4.470 -0.003 0.000 0.235 435 S C 0.978 175.567 174.600 -0.018 0.000 0.997 435 S CA 1.125 59.305 58.200 -0.032 0.000 0.949 435 S CB -0.645 62.514 63.200 -0.069 0.000 0.766 435 S HN 0.856 nan 8.310 nan 0.000 0.517 436 N N 1.586 120.242 118.700 -0.074 0.000 2.336 436 N HA 0.135 4.873 4.740 -0.003 0.000 0.189 436 N C -0.004 175.335 175.510 -0.285 0.000 1.113 436 N CA -0.099 52.843 53.050 -0.181 0.000 0.858 436 N CB -0.012 38.321 38.487 -0.257 0.000 0.970 436 N HN 0.240 nan 8.380 nan 0.000 0.471 437 N N 1.293 119.854 118.700 -0.232 0.000 2.605 437 N HA 0.008 4.746 4.740 -0.003 0.000 0.258 437 N C 0.466 175.693 175.510 -0.472 0.000 1.156 437 N CA 0.185 53.054 53.050 -0.301 0.000 1.008 437 N CB 0.377 38.745 38.487 -0.197 0.000 1.354 437 N HN 0.184 nan 8.380 nan 0.000 0.509 438 T N -1.073 113.186 114.554 -0.493 0.000 3.129 438 T HA 0.135 4.483 4.350 -0.003 0.000 0.251 438 T C 1.477 176.041 174.700 -0.227 0.000 1.117 438 T CA 0.317 62.102 62.100 -0.524 0.000 1.034 438 T CB 0.208 68.757 68.868 -0.531 0.000 0.968 438 T HN 0.293 nan 8.240 nan 0.000 0.526 439 A N 1.116 123.821 122.820 -0.192 0.000 2.169 439 A HA 0.097 4.415 4.320 -0.003 0.000 0.212 439 A C 0.881 178.508 177.584 0.072 0.000 1.153 439 A CA 0.119 52.157 52.037 0.001 0.000 0.756 439 A CB -0.785 18.142 19.000 -0.122 0.000 0.813 439 A HN 0.720 nan 8.150 nan 0.000 0.471 440 H N -2.913 116.148 119.070 -0.016 0.000 2.791 440 H HA -0.236 4.318 4.556 -0.003 0.000 0.302 440 H C -0.386 174.941 175.328 -0.002 0.000 1.198 440 H CA 1.172 57.207 56.048 -0.022 0.000 1.145 440 H CB -2.093 27.643 29.762 -0.043 0.000 1.385 440 H HN 0.727 nan 8.280 nan 0.000 0.409 441 Y N 1.528 121.759 120.300 -0.115 0.000 2.308 441 Y HA 0.426 4.975 4.550 -0.003 0.000 0.329 441 Y C -0.163 175.668 175.900 -0.115 0.000 1.111 441 Y CA -0.544 57.475 58.100 -0.134 0.000 1.179 441 Y CB 0.951 39.268 38.460 -0.238 0.000 1.201 441 Y HN 0.044 nan 8.280 nan 0.000 0.483 442 K N 4.891 124.928 120.400 -0.605 0.000 2.656 442 K HA 0.317 4.635 4.320 -0.003 0.000 0.241 442 K C -1.385 174.891 176.600 -0.539 0.000 0.967 442 K CA -0.512 55.500 56.287 -0.457 0.000 0.946 442 K CB 1.471 33.850 32.500 -0.200 0.000 1.164 442 K HN 0.566 nan 8.250 nan 0.000 0.459 443 S N 3.034 118.387 115.700 -0.578 0.000 2.605 443 S HA 0.401 4.869 4.470 -0.003 0.000 0.308 443 S C -2.198 172.365 174.600 -0.062 0.000 1.113 443 S CA -1.801 56.214 58.200 -0.308 0.000 1.049 443 S CB 1.181 64.176 63.200 -0.341 0.000 1.001 443 S HN 0.200 nan 8.310 nan 0.000 0.480 444 P HA 0.018 nan 4.420 nan 0.000 0.217 444 P C 1.397 178.726 177.300 0.049 0.000 1.150 444 P CA 1.244 64.353 63.100 0.014 0.000 0.832 444 P CB 0.113 31.814 31.700 0.001 0.000 0.787 445 A N -0.921 121.937 122.820 0.063 0.000 1.877 445 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 445 A C 2.142 179.799 177.584 0.121 0.000 1.186 445 A CA 1.467 53.553 52.037 0.081 0.000 0.620 445 A CB -1.844 17.211 19.000 0.092 0.000 0.822 445 A HN 0.155 nan 8.150 nan 0.000 0.443 446 F N 1.328 121.303 119.950 0.042 0.000 2.069 446 F HA -0.220 4.305 4.527 -0.003 0.000 0.298 446 F C 1.816 177.653 175.800 0.060 0.000 1.113 446 F CA 2.265 60.315 58.000 0.083 0.000 1.214 446 F CB -0.213 38.886 39.000 0.165 0.000 0.978 446 F HN 0.248 nan 8.300 nan 0.000 0.474 447 D N 0.345 120.867 120.400 0.203 0.000 2.149 447 D HA -0.219 4.419 4.640 -0.003 0.000 0.198 447 D C 2.142 178.441 176.300 -0.002 0.000 0.990 447 D CA 1.381 55.438 54.000 0.095 0.000 0.839 447 D CB -0.443 40.417 40.800 0.100 0.000 0.948 447 D HN 0.353 nan 8.370 nan 0.000 0.460 448 K N 0.340 120.742 120.400 0.003 0.000 2.103 448 K HA -0.040 4.278 4.320 -0.003 0.000 0.204 448 K C 2.253 178.824 176.600 -0.048 0.000 1.052 448 K CA 0.377 56.658 56.287 -0.011 0.000 0.945 448 K CB -0.073 32.429 32.500 0.004 0.000 0.722 448 K HN 0.076 nan 8.250 nan 0.000 0.443 449 L N 1.065 122.234 121.223 -0.089 0.000 2.013 449 L HA -0.246 4.092 4.340 -0.003 0.000 0.212 449 L C 2.338 179.121 176.870 -0.146 0.000 1.073 449 L CA 0.919 55.686 54.840 -0.122 0.000 0.753 449 L CB -0.417 41.547 42.059 -0.159 0.000 0.890 449 L HN 0.235 nan 8.230 nan 0.000 0.432 450 I N -0.054 120.375 120.570 -0.236 0.000 2.353 450 I HA -0.195 3.973 4.170 -0.003 0.000 0.248 450 I C 2.826 178.934 176.117 -0.015 0.000 1.119 450 I CA 1.454 62.678 61.300 -0.127 0.000 1.417 450 I CB -1.554 36.330 38.000 -0.195 0.000 1.078 450 I HN 0.178 nan 8.210 nan 0.000 0.421 451 A N 0.663 123.480 122.820 -0.005 0.000 1.940 451 A HA -0.227 4.091 4.320 -0.003 0.000 0.219 451 A C 1.930 179.509 177.584 -0.008 0.000 1.176 451 A CA 1.960 54.014 52.037 0.029 0.000 0.631 451 A CB -0.626 18.397 19.000 0.038 0.000 0.814 451 A HN 0.331 nan 8.150 nan 0.000 0.446 452 D N -0.518 119.868 120.400 -0.024 0.000 2.264 452 D HA -0.093 4.545 4.640 -0.003 0.000 0.208 452 D C 2.241 178.512 176.300 -0.049 0.000 0.966 452 D CA 1.708 55.687 54.000 -0.036 0.000 0.864 452 D CB -0.447 40.328 40.800 -0.041 0.000 0.933 452 D HN 0.651 nan 8.370 nan 0.000 0.499 453 T N -1.516 113.010 114.554 -0.047 0.000 2.929 453 T HA -0.103 4.245 4.350 -0.003 0.000 0.271 453 T C 1.561 176.246 174.700 -0.025 0.000 1.085 453 T CA 0.484 62.544 62.100 -0.067 0.000 1.125 453 T CB -0.051 68.798 68.868 -0.031 0.000 0.874 453 T HN -0.001 nan 8.240 nan 0.000 0.494 454 L N 0.118 121.323 121.223 -0.030 0.000 2.592 454 L HA 0.414 4.752 4.340 -0.003 0.000 0.227 454 L C 1.865 178.707 176.870 -0.048 0.000 1.127 454 L CA 0.920 55.724 54.840 -0.059 0.000 0.884 454 L CB -0.588 41.361 42.059 -0.182 0.000 1.065 454 L HN 0.346 nan 8.230 nan 0.000 0.457 455 K N -0.637 119.741 120.400 -0.037 0.000 2.358 455 K HA 0.158 4.476 4.320 -0.003 0.000 0.200 455 K C 0.543 177.133 176.600 -0.017 0.000 1.030 455 K CA -0.096 56.177 56.287 -0.024 0.000 1.097 455 K CB 0.862 33.348 32.500 -0.023 0.000 0.862 455 K HN 0.135 nan 8.250 nan 0.000 0.534 456 V N -1.883 118.017 119.914 -0.024 0.000 3.133 456 V HA 0.305 4.423 4.120 -0.003 0.000 0.305 456 V C 1.026 177.118 176.094 -0.003 0.000 1.084 456 V CA -0.075 62.211 62.300 -0.024 0.000 1.089 456 V CB 1.402 33.197 31.823 -0.046 0.000 1.073 456 V HN 0.067 nan 8.190 nan 0.000 0.477 457 A N 1.523 124.343 122.820 -0.001 0.000 2.195 457 A HA 0.348 4.666 4.320 -0.003 0.000 0.210 457 A C 0.567 178.163 177.584 0.020 0.000 1.165 457 A CA 0.829 52.874 52.037 0.014 0.000 0.806 457 A CB -0.691 18.315 19.000 0.011 0.000 0.847 457 A HN 1.226 nan 8.150 nan 0.000 0.482 458 D N -3.203 117.202 120.400 0.008 0.000 2.655 458 D HA 0.172 4.810 4.640 -0.003 0.000 0.229 458 D C -0.482 175.817 176.300 -0.003 0.000 1.229 458 D CA -0.572 53.437 54.000 0.014 0.000 0.807 458 D CB 0.129 40.938 40.800 0.015 0.000 1.514 458 D HN -0.147 nan 8.370 nan 0.000 0.444 459 D N 0.438 120.845 120.400 0.011 0.000 2.221 459 D HA -0.119 4.519 4.640 -0.003 0.000 0.204 459 D C 1.217 177.503 176.300 -0.023 0.000 0.982 459 D CA 1.436 55.438 54.000 0.002 0.000 0.857 459 D CB 0.194 41.015 40.800 0.035 0.000 0.934 459 D HN 0.502 nan 8.370 nan 0.000 0.475 460 T N 0.509 115.054 114.554 -0.014 0.000 2.821 460 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 460 T C 1.895 176.565 174.700 -0.050 0.000 1.046 460 T CA 0.906 62.994 62.100 -0.021 0.000 1.139 460 T CB -0.052 68.811 68.868 -0.007 0.000 0.871 460 T HN 0.218 nan 8.240 nan 0.000 0.454 461 Q N 0.600 120.367 119.800 -0.055 0.000 2.167 461 Q HA -0.050 4.288 4.340 -0.003 0.000 0.202 461 Q C 2.474 178.385 176.000 -0.148 0.000 0.970 461 Q CA 0.937 56.693 55.803 -0.077 0.000 0.855 461 Q CB -0.007 28.697 28.738 -0.057 0.000 0.911 461 Q HN 0.373 nan 8.270 nan 0.000 0.438 462 R N -0.399 119.989 120.500 -0.187 0.000 2.083 462 R HA -0.138 4.200 4.340 -0.003 0.000 0.237 462 R C 2.338 178.283 176.300 -0.593 0.000 1.137 462 R CA 1.841 57.712 56.100 -0.381 0.000 0.951 462 R CB -0.222 29.904 30.300 -0.290 0.000 0.851 462 R HN 0.163 nan 8.270 nan 0.000 0.434 463 S N 0.389 115.905 115.700 -0.306 0.000 2.368 463 S HA -0.153 4.315 4.470 -0.003 0.000 0.225 463 S C 1.608 176.149 174.600 -0.098 0.000 1.030 463 S CA 1.476 59.589 58.200 -0.145 0.000 0.999 463 S CB -0.130 63.057 63.200 -0.021 0.000 0.844 463 S HN 0.421 nan 8.310 nan 0.000 0.459 464 E N 0.696 120.836 120.200 -0.099 0.000 2.085 464 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 464 E C 2.012 178.572 176.600 -0.067 0.000 0.994 464 E CA 1.002 57.367 56.400 -0.058 0.000 0.801 464 E CB -0.226 29.443 29.700 -0.052 0.000 0.743 464 E HN 0.405 nan 8.360 nan 0.000 0.453 465 L N -0.071 121.065 121.223 -0.144 0.000 2.083 465 L HA -0.199 4.140 4.340 -0.003 0.000 0.209 465 L C 2.240 179.087 176.870 -0.039 0.000 1.083 465 L CA 0.847 55.612 54.840 -0.125 0.000 0.752 465 L CB -0.361 41.583 42.059 -0.191 0.000 0.899 465 L HN 0.205 nan 8.230 nan 0.000 0.433 466 Y N -0.142 120.131 120.300 -0.044 0.000 2.224 466 Y HA -0.177 4.371 4.550 -0.003 0.000 0.289 466 Y C 2.608 178.494 175.900 -0.025 0.000 1.146 466 Y CA 0.581 58.651 58.100 -0.049 0.000 1.182 466 Y CB -1.156 37.269 38.460 -0.058 0.000 0.983 466 Y HN 0.122 nan 8.280 nan 0.000 0.524 467 A N 0.145 123.043 122.820 0.131 0.000 1.898 467 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 467 A C 2.271 179.902 177.584 0.077 0.000 1.181 467 A CA 1.478 53.565 52.037 0.084 0.000 0.620 467 A CB -0.459 18.571 19.000 0.051 0.000 0.819 467 A HN 0.364 nan 8.150 nan 0.000 0.442 468 K N -0.212 120.222 120.400 0.057 0.000 2.097 468 K HA -0.068 4.250 4.320 -0.003 0.000 0.206 468 K C 2.312 178.966 176.600 0.090 0.000 1.049 468 K CA 1.055 57.377 56.287 0.058 0.000 0.933 468 K CB -0.326 32.192 32.500 0.029 0.000 0.717 468 K HN 0.440 nan 8.250 nan 0.000 0.442 469 A N 1.938 124.807 122.820 0.081 0.000 1.883 469 A HA -0.202 4.116 4.320 -0.003 0.000 0.217 469 A C 1.971 179.716 177.584 0.269 0.000 1.186 469 A CA 1.468 53.573 52.037 0.113 0.000 0.624 469 A CB -0.310 18.649 19.000 -0.068 0.000 0.822 469 A HN 0.201 nan 8.150 nan 0.000 0.444 470 E N -0.054 120.263 120.200 0.195 0.000 2.118 470 E HA -0.235 4.113 4.350 -0.003 0.000 0.195 470 E C 2.169 178.856 176.600 0.145 0.000 0.992 470 E CA 1.427 57.927 56.400 0.166 0.000 0.804 470 E CB -0.394 29.369 29.700 0.106 0.000 0.741 470 E HN 0.775 nan 8.360 nan 0.000 0.458 471 Q N 0.221 120.098 119.800 0.130 0.000 2.124 471 Q HA -0.218 4.120 4.340 -0.003 0.000 0.202 471 Q C 2.219 178.297 176.000 0.131 0.000 0.977 471 Q CA 1.421 57.295 55.803 0.118 0.000 0.850 471 Q CB -0.091 28.702 28.738 0.092 0.000 0.901 471 Q HN 0.114 nan 8.270 nan 0.000 0.429 472 Q N 0.684 120.584 119.800 0.167 0.000 2.046 472 Q HA -0.157 4.181 4.340 -0.003 0.000 0.200 472 Q C 1.818 177.914 176.000 0.159 0.000 0.975 472 Q CA 1.123 57.043 55.803 0.195 0.000 0.836 472 Q CB -0.304 28.607 28.738 0.289 0.000 0.896 472 Q HN 0.253 nan 8.270 nan 0.000 0.428 473 L N 0.889 122.190 121.223 0.129 0.000 2.079 473 L HA -0.156 4.183 4.340 -0.003 0.000 0.210 473 L C 1.770 178.573 176.870 -0.113 0.000 1.081 473 L CA 2.348 57.102 54.840 -0.143 0.000 0.752 473 L CB -1.024 40.921 42.059 -0.189 0.000 0.896 473 L HN 0.412 nan 8.230 nan 0.000 0.433 474 D N -0.935 119.477 120.400 0.020 0.000 2.117 474 D HA -0.245 4.394 4.640 -0.003 0.000 0.198 474 D C 2.259 178.599 176.300 0.067 0.000 0.982 474 D CA 1.268 55.315 54.000 0.079 0.000 0.828 474 D CB 0.051 40.971 40.800 0.200 0.000 0.967 474 D HN 0.243 nan 8.370 nan 0.000 0.464 475 K N 0.022 120.470 120.400 0.080 0.000 2.147 475 K HA -0.115 4.203 4.320 -0.003 0.000 0.205 475 K C 0.986 177.612 176.600 0.043 0.000 1.049 475 K CA 1.540 57.871 56.287 0.073 0.000 0.936 475 K CB 0.048 32.602 32.500 0.091 0.000 0.722 475 K HN 0.029 nan 8.250 nan 0.000 0.446 476 D N 0.181 120.603 120.400 0.037 0.000 2.340 476 D HA 0.033 4.671 4.640 -0.003 0.000 0.220 476 D C -0.328 175.949 176.300 -0.039 0.000 1.039 476 D CA 0.416 54.439 54.000 0.039 0.000 0.866 476 D CB 0.322 41.209 40.800 0.146 0.000 0.913 476 D HN 0.087 nan 8.370 nan 0.000 0.523 477 S N -0.008 115.642 115.700 -0.084 0.000 3.550 477 S HA -0.262 4.206 4.470 -0.003 0.000 0.372 477 S C 1.434 175.937 174.600 -0.163 0.000 0.966 477 S CA 0.303 58.428 58.200 -0.125 0.000 1.229 477 S CB -1.123 62.009 63.200 -0.113 0.000 0.917 477 S HN 0.516 nan 8.310 nan 0.000 0.496 478 A N 0.197 122.838 122.820 -0.298 0.000 1.972 478 A HA 0.271 4.589 4.320 -0.003 0.000 0.219 478 A C 0.982 178.392 177.584 -0.290 0.000 1.169 478 A CA 1.463 53.254 52.037 -0.412 0.000 0.635 478 A CB -0.409 18.009 19.000 -0.969 0.000 0.810 478 A HN 1.059 nan 8.150 nan 0.000 0.446 479 I N -5.866 114.550 120.570 -0.256 0.000 3.264 479 I HA 0.660 4.828 4.170 -0.003 0.000 0.315 479 I C -1.154 174.954 176.117 -0.015 0.000 1.154 479 I CA -1.305 59.925 61.300 -0.116 0.000 0.962 479 I CB 2.275 40.146 38.000 -0.215 0.000 1.265 479 I HN -0.270 nan 8.210 nan 0.000 0.463 480 V N 2.756 122.753 119.914 0.139 0.000 2.304 480 V HA 0.413 4.531 4.120 -0.003 0.000 0.278 480 V C -2.380 173.865 176.094 0.251 0.000 1.018 480 V CA -1.522 60.899 62.300 0.201 0.000 0.814 480 V CB 0.858 32.897 31.823 0.361 0.000 1.021 480 V HN 0.596 nan 8.190 nan 0.000 0.440 481 P HA 0.226 nan 4.420 nan 0.000 0.271 481 P C 0.421 177.814 177.300 0.156 0.000 1.216 481 P CA 0.240 63.420 63.100 0.135 0.000 0.771 481 P CB 1.664 33.396 31.700 0.054 0.000 0.864 482 V N 2.292 122.259 119.914 0.089 0.000 2.840 482 V HA 0.201 4.319 4.120 -0.003 0.000 0.234 482 V C -0.093 176.024 176.094 0.038 0.000 1.159 482 V CA 1.074 63.433 62.300 0.099 0.000 1.194 482 V CB -0.521 31.373 31.823 0.118 0.000 0.971 482 V HN 0.590 nan 8.190 nan 0.000 0.494 483 Y N -2.344 117.878 120.300 -0.131 0.000 2.624 483 Y HA 0.729 5.279 4.550 -0.001 0.000 0.334 483 Y C -1.650 174.101 175.900 -0.249 0.000 1.155 483 Y CA -2.508 55.437 58.100 -0.258 0.000 1.046 483 Y CB 0.467 38.815 38.460 -0.186 0.000 1.316 483 Y HN 0.077 nan 8.280 nan 0.000 0.457 484 Y N 1.621 122.126 120.300 0.341 0.000 2.327 484 Y HA 0.419 4.967 4.550 -0.004 0.000 0.336 484 Y C -0.307 175.907 175.900 0.524 0.000 1.035 484 Y CA -0.911 57.396 58.100 0.345 0.000 1.165 484 Y CB 0.206 38.821 38.460 0.258 0.000 1.181 484 Y HN 0.575 nan 8.280 nan 0.000 0.494 485 Y N 1.619 122.230 120.300 0.518 0.000 2.357 485 Y HA 0.339 4.888 4.550 -0.002 0.000 0.340 485 Y C 0.559 176.683 175.900 0.372 0.000 1.260 485 Y CA -0.715 57.674 58.100 0.482 0.000 1.425 485 Y CB 0.554 39.247 38.460 0.388 0.000 1.326 485 Y HN 0.414 nan 8.280 nan 0.000 0.580 486 V N 0.075 120.248 119.914 0.431 0.000 2.850 486 V HA 0.481 4.599 4.120 -0.003 0.000 0.315 486 V C -0.400 175.918 176.094 0.373 0.000 1.064 486 V CA -1.272 61.208 62.300 0.299 0.000 0.979 486 V CB 1.787 33.668 31.823 0.096 0.000 1.039 486 V HN 0.753 nan 8.190 nan 0.000 0.452 487 N N 2.414 121.210 118.700 0.159 0.000 2.500 487 N HA 0.574 5.312 4.740 -0.003 0.000 0.236 487 N C -0.463 175.010 175.510 -0.062 0.000 1.022 487 N CA 0.144 53.102 53.050 -0.152 0.000 0.935 487 N CB 0.774 38.911 38.487 -0.583 0.000 1.147 487 N HN 1.193 nan 8.380 nan 0.000 0.512 488 A N 4.033 126.838 122.820 -0.025 0.000 2.318 488 A HA 0.823 5.141 4.320 -0.003 0.000 0.317 488 A C -0.246 177.305 177.584 -0.054 0.000 1.159 488 A CA -0.730 51.307 52.037 0.000 0.000 0.799 488 A CB 0.760 19.770 19.000 0.016 0.000 1.194 488 A HN 0.836 nan 8.150 nan 0.000 0.479 489 R N 1.315 121.771 120.500 -0.074 0.000 2.752 489 R HA 0.744 5.082 4.340 -0.003 0.000 0.271 489 R C -1.887 174.281 176.300 -0.220 0.000 1.026 489 R CA -0.954 55.046 56.100 -0.167 0.000 0.901 489 R CB 0.970 31.126 30.300 -0.241 0.000 1.243 489 R HN 0.408 nan 8.270 nan 0.000 0.463 490 L N 1.610 122.619 121.223 -0.356 0.000 2.282 490 L HA 0.628 4.966 4.340 -0.003 0.000 0.288 490 L C -0.808 175.824 176.870 -0.396 0.000 1.033 490 L CA -1.268 53.269 54.840 -0.505 0.000 0.807 490 L CB 1.911 43.299 42.059 -1.118 0.000 1.209 490 L HN 0.346 nan 8.230 nan 0.000 0.423 491 V N 3.527 123.299 119.914 -0.237 0.000 2.483 491 V HA 0.316 4.434 4.120 -0.003 0.000 0.297 491 V C 0.108 176.093 176.094 -0.182 0.000 1.027 491 V CA -1.158 61.022 62.300 -0.199 0.000 0.855 491 V CB 1.791 33.430 31.823 -0.307 0.000 0.995 491 V HN 0.602 nan 8.190 nan 0.000 0.424 492 K N 5.142 125.351 120.400 -0.317 0.000 2.518 492 K HA 0.094 4.412 4.320 -0.003 0.000 0.276 492 K C -1.588 174.546 176.600 -0.776 0.000 0.974 492 K CA -1.221 54.565 56.287 -0.834 0.000 0.986 492 K CB 0.775 32.273 32.500 -1.669 0.000 0.901 492 K HN 0.321 nan 8.250 nan 0.000 0.497 493 P HA -0.133 nan 4.420 nan 0.000 0.219 493 P C 0.774 177.936 177.300 -0.231 0.000 1.146 493 P CA 1.237 64.129 63.100 -0.347 0.000 0.808 493 P CB -0.090 31.496 31.700 -0.190 0.000 0.779 494 W N -1.563 119.621 121.300 -0.194 0.000 3.047 494 W HA 0.272 4.931 4.660 -0.002 0.000 0.250 494 W C -0.244 176.182 176.519 -0.154 0.000 1.314 494 W CA -0.226 57.007 57.345 -0.188 0.000 1.540 494 W CB -1.380 27.814 29.460 -0.443 0.000 1.127 494 W HN -0.387 nan 8.180 nan 0.000 0.679 495 V N 3.066 122.829 119.914 -0.251 0.000 2.470 495 V HA 0.549 4.667 4.120 -0.003 0.000 0.276 495 V C 0.929 176.880 176.094 -0.237 0.000 1.040 495 V CA 0.092 62.282 62.300 -0.184 0.000 1.008 495 V CB 0.018 31.699 31.823 -0.236 0.000 0.990 495 V HN 0.217 nan 8.190 nan 0.000 0.477 496 G N 2.599 111.123 108.800 -0.459 0.000 2.489 496 G HA2 0.587 4.545 3.960 -0.003 0.000 0.327 496 G HA3 0.587 4.545 3.960 -0.003 0.000 0.327 496 G C 0.735 175.175 174.900 -0.766 0.000 1.189 496 G CA -0.066 44.594 45.100 -0.734 0.000 0.962 496 G HN 1.462 nan 8.290 nan 0.000 0.486 497 G N -1.483 107.084 108.800 -0.388 0.000 2.176 497 G HA2 -0.272 3.687 3.960 -0.003 0.000 0.253 497 G HA3 -0.272 3.687 3.960 -0.003 0.000 0.253 497 G C 0.243 175.155 174.900 0.020 0.000 0.979 497 G CA 0.724 45.783 45.100 -0.069 0.000 0.641 497 G HN 1.245 nan 8.290 nan 0.000 0.530 498 Y N 3.157 123.390 120.300 -0.112 0.000 2.627 498 Y HA 0.436 4.984 4.550 -0.004 0.000 0.347 498 Y C 1.888 177.751 175.900 -0.061 0.000 1.099 498 Y CA 0.650 58.702 58.100 -0.079 0.000 1.408 498 Y CB 0.478 38.875 38.460 -0.106 0.000 1.247 498 Y HN 0.251 nan 8.280 nan 0.000 0.506 499 T N 0.324 114.687 114.554 -0.317 0.000 2.896 499 T HA 0.128 4.476 4.350 -0.003 0.000 0.263 499 T C 1.707 176.169 174.700 -0.397 0.000 1.050 499 T CA 0.788 62.735 62.100 -0.256 0.000 1.140 499 T CB -0.390 68.383 68.868 -0.158 0.000 0.877 499 T HN 1.128 nan 8.240 nan 0.000 0.457 500 G N 1.434 109.812 108.800 -0.704 0.000 2.176 500 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.253 500 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.253 500 G C 0.780 175.511 174.900 -0.281 0.000 0.979 500 G CA 0.398 45.167 45.100 -0.552 0.000 0.641 500 G HN 0.559 nan 8.290 nan 0.000 0.530 501 K N 0.061 120.329 120.400 -0.221 0.000 2.444 501 K HA 0.086 4.404 4.320 -0.003 0.000 0.193 501 K C 0.271 176.807 176.600 -0.107 0.000 1.024 501 K CA 0.282 56.492 56.287 -0.127 0.000 1.077 501 K CB 0.253 32.697 32.500 -0.093 0.000 0.833 501 K HN 0.338 nan 8.250 nan 0.000 0.517 502 D N 1.528 121.851 120.400 -0.129 0.000 2.347 502 D HA 0.062 4.700 4.640 -0.003 0.000 0.235 502 D C -1.758 174.530 176.300 -0.021 0.000 1.149 502 D CA -2.481 51.477 54.000 -0.071 0.000 0.850 502 D CB 1.539 42.303 40.800 -0.060 0.000 1.061 502 D HN -0.102 nan 8.370 nan 0.000 0.487 503 P HA 0.001 nan 4.420 nan 0.000 0.237 503 P C 1.205 178.636 177.300 0.218 0.000 1.178 503 P CA 0.399 63.581 63.100 0.137 0.000 0.766 503 P CB 0.415 32.210 31.700 0.158 0.000 0.876 504 L N -0.957 120.350 121.223 0.142 0.000 2.567 504 L HA 0.117 4.455 4.340 -0.003 0.000 0.225 504 L C 0.507 177.474 176.870 0.161 0.000 1.119 504 L CA 0.315 55.247 54.840 0.154 0.000 0.871 504 L CB -0.952 41.161 42.059 0.090 0.000 1.036 504 L HN 0.021 nan 8.230 nan 0.000 0.459 505 D N 1.208 121.651 120.400 0.073 0.000 2.751 505 D HA -0.208 4.430 4.640 -0.003 0.000 0.233 505 D C 0.126 176.431 176.300 0.009 0.000 1.149 505 D CA 0.327 54.322 54.000 -0.008 0.000 0.682 505 D CB -0.855 39.880 40.800 -0.108 0.000 1.068 505 D HN 0.138 nan 8.370 nan 0.000 0.429 506 N N 1.218 119.926 118.700 0.014 0.000 3.050 506 N HA 0.076 4.814 4.740 -0.003 0.000 0.289 506 N C 0.161 175.621 175.510 -0.083 0.000 1.209 506 N CA -0.072 52.945 53.050 -0.054 0.000 1.154 506 N CB 0.084 38.577 38.487 0.010 0.000 1.444 506 N HN 0.355 nan 8.380 nan 0.000 0.529 507 I N 1.761 122.288 120.570 -0.073 0.000 2.575 507 I HA 0.081 4.249 4.170 -0.003 0.000 0.285 507 I C 0.225 176.269 176.117 -0.121 0.000 1.085 507 I CA -0.254 61.058 61.300 0.021 0.000 1.403 507 I CB -0.197 37.855 38.000 0.086 0.000 1.409 507 I HN 0.183 nan 8.210 nan 0.000 0.557 508 Y N 3.750 124.095 120.300 0.075 0.000 2.364 508 Y HA 0.279 4.827 4.550 -0.003 0.000 0.340 508 Y C 1.055 177.007 175.900 0.086 0.000 0.975 508 Y CA -0.637 57.509 58.100 0.076 0.000 1.089 508 Y CB 1.682 40.188 38.460 0.076 0.000 1.192 508 Y HN 0.244 nan 8.280 nan 0.000 0.454 509 V N 3.123 123.150 119.914 0.188 0.000 2.759 509 V HA -0.260 3.858 4.120 -0.003 0.000 0.256 509 V C 2.075 178.320 176.094 0.251 0.000 1.080 509 V CA 2.007 64.376 62.300 0.114 0.000 1.101 509 V CB -0.514 31.238 31.823 -0.118 0.000 0.698 509 V HN 0.820 nan 8.190 nan 0.000 0.477 510 K N 0.474 121.092 120.400 0.362 0.000 2.281 510 K HA -0.193 4.125 4.320 -0.003 0.000 0.203 510 K C 1.374 178.088 176.600 0.189 0.000 1.046 510 K CA 1.873 58.314 56.287 0.257 0.000 0.938 510 K CB -0.349 32.217 32.500 0.110 0.000 0.737 510 K HN 0.407 nan 8.250 nan 0.000 0.458 511 N N 0.676 119.496 118.700 0.200 0.000 2.412 511 N HA 0.120 4.858 4.740 -0.003 0.000 0.184 511 N C 0.370 176.003 175.510 0.206 0.000 1.101 511 N CA 0.369 53.528 53.050 0.182 0.000 0.881 511 N CB 0.086 38.675 38.487 0.170 0.000 0.969 511 N HN 0.210 nan 8.380 nan 0.000 0.459 512 L N 0.095 121.423 121.223 0.176 0.000 2.416 512 L HA 0.454 4.792 4.340 -0.003 0.000 0.263 512 L C -0.626 176.368 176.870 0.205 0.000 1.065 512 L CA -1.125 53.765 54.840 0.085 0.000 0.798 512 L CB 0.760 42.828 42.059 0.016 0.000 1.267 512 L HN 0.095 nan 8.230 nan 0.000 0.467 513 Y N -1.619 118.733 120.300 0.087 0.000 2.620 513 Y HA 0.554 5.102 4.550 -0.003 0.000 0.331 513 Y C -1.350 174.615 175.900 0.108 0.000 1.173 513 Y CA -1.423 56.730 58.100 0.088 0.000 1.076 513 Y CB 0.674 39.180 38.460 0.077 0.000 1.336 513 Y HN 0.104 nan 8.280 nan 0.000 0.459 514 I N 4.231 124.966 120.570 0.275 0.000 2.321 514 I HA 0.349 4.517 4.170 -0.003 0.000 0.291 514 I C 0.075 176.380 176.117 0.312 0.000 0.998 514 I CA -1.060 60.393 61.300 0.255 0.000 1.227 514 I CB 0.921 39.054 38.000 0.221 0.000 1.368 514 I HN 0.628 nan 8.210 nan 0.000 0.466 515 I N 5.078 125.848 120.570 0.334 0.000 2.529 515 I HA 0.099 4.267 4.170 -0.003 0.000 0.284 515 I C 0.861 177.171 176.117 0.321 0.000 1.082 515 I CA -0.614 60.876 61.300 0.317 0.000 1.406 515 I CB 0.431 38.606 38.000 0.291 0.000 1.405 515 I HN 0.502 nan 8.210 nan 0.000 0.548 516 K N 6.827 127.343 120.400 0.192 0.000 2.484 516 K HA 0.012 4.331 4.320 -0.003 0.000 0.280 516 K C -0.293 176.391 176.600 0.140 0.000 1.013 516 K CA 0.449 56.790 56.287 0.090 0.000 1.029 516 K CB 0.294 32.808 32.500 0.023 0.000 0.902 516 K HN 0.682 nan 8.250 nan 0.000 0.481 517 H N 0.000 119.014 119.070 -0.093 0.000 2.539 517 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 517 H CA 0.000 55.987 56.048 -0.102 0.000 1.023 517 H CB 0.000 29.679 29.762 -0.138 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496