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 1b58_1_A 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 0.000 177.631 177.584 0.078 0.000 1.274 1 A CA 0.000 52.120 52.037 0.138 0.000 0.836 1 A CB 0.000 19.137 19.000 0.228 0.000 0.831 2 D N 1.898 122.352 120.400 0.090 0.000 2.462 2 D HA 0.402 5.081 4.640 0.065 0.000 0.249 2 D C -0.439 175.835 176.300 -0.043 0.000 1.117 2 D CA 0.042 54.059 54.000 0.028 0.000 0.900 2 D CB 1.646 42.479 40.800 0.056 0.000 1.039 2 D HN 0.287 nan 8.370 nan 0.000 0.516 3 V N 3.837 123.634 119.914 -0.196 0.000 2.508 3 V HA 0.159 4.318 4.120 0.065 0.000 0.281 3 V C -1.644 174.323 176.094 -0.213 0.000 1.041 3 V CA -1.118 60.916 62.300 -0.443 0.000 1.016 3 V CB 0.448 31.973 31.823 -0.498 0.000 0.984 3 V HN 0.317 nan 8.190 nan 0.000 0.478 4 P HA 0.309 nan 4.420 nan 0.000 0.269 4 P C -0.270 177.001 177.300 -0.048 0.000 1.215 4 P CA -0.241 62.832 63.100 -0.044 0.000 0.780 4 P CB 0.466 32.179 31.700 0.021 0.000 0.898 5 A N 1.491 124.299 122.820 -0.020 0.000 2.462 5 A HA 0.459 4.818 4.320 0.065 0.000 0.243 5 A C 1.470 179.051 177.584 -0.004 0.000 1.076 5 A CA 0.592 52.620 52.037 -0.015 0.000 0.773 5 A CB -1.061 17.936 19.000 -0.005 0.000 1.010 5 A HN 0.910 nan 8.150 nan 0.000 0.493 6 G N 0.774 109.571 108.800 -0.005 0.000 2.225 6 G HA2 -0.192 3.807 3.960 0.065 0.000 0.254 6 G HA3 -0.192 3.807 3.960 0.065 0.000 0.254 6 G C 0.342 175.251 174.900 0.015 0.000 0.988 6 G CA 0.153 45.258 45.100 0.007 0.000 0.625 6 G HN 1.357 nan 8.290 nan 0.000 0.527 7 V N 1.654 121.572 119.914 0.007 0.000 2.614 7 V HA 0.403 4.562 4.120 0.065 0.000 0.291 7 V C 0.635 176.742 176.094 0.023 0.000 1.049 7 V CA 0.213 62.532 62.300 0.031 0.000 1.038 7 V CB 1.526 33.360 31.823 0.018 0.000 0.980 7 V HN 0.457 nan 8.190 nan 0.000 0.481 8 Q N 4.528 124.359 119.800 0.052 0.000 2.314 8 Q HA 0.526 4.905 4.340 0.065 0.000 0.259 8 Q C -0.965 175.075 176.000 0.067 0.000 0.951 8 Q CA -0.362 55.465 55.803 0.040 0.000 0.909 8 Q CB 1.802 30.561 28.738 0.034 0.000 1.236 8 Q HN 0.593 nan 8.270 nan 0.000 0.444 9 L N 2.018 123.270 121.223 0.048 0.000 2.326 9 L HA 0.457 4.836 4.340 0.065 0.000 0.278 9 L C 0.495 177.393 176.870 0.048 0.000 1.092 9 L CA -0.674 54.211 54.840 0.076 0.000 0.810 9 L CB 0.910 42.998 42.059 0.048 0.000 1.153 9 L HN 0.679 nan 8.230 nan 0.000 0.439 10 A N 1.997 124.852 122.820 0.058 0.000 2.507 10 A HA -0.029 4.330 4.320 0.065 0.000 0.235 10 A C 0.776 178.347 177.584 -0.021 0.000 1.070 10 A CA -0.148 51.877 52.037 -0.020 0.000 0.768 10 A CB 0.104 19.078 19.000 -0.043 0.000 1.011 10 A HN 0.842 nan 8.150 nan 0.000 0.502 11 D N -0.026 120.341 120.400 -0.056 0.000 2.149 11 D HA -0.022 4.657 4.640 0.065 0.000 0.201 11 D C 0.632 176.911 176.300 -0.035 0.000 0.972 11 D CA 1.357 55.331 54.000 -0.043 0.000 0.835 11 D CB 0.120 40.886 40.800 -0.056 0.000 0.966 11 D HN 0.544 nan 8.370 nan 0.000 0.476 12 K N 1.374 121.742 120.400 -0.053 0.000 2.234 12 K HA 0.118 4.477 4.320 0.065 0.000 0.277 12 K C -0.527 176.069 176.600 -0.007 0.000 1.038 12 K CA -0.295 55.970 56.287 -0.037 0.000 0.888 12 K CB 0.698 33.160 32.500 -0.065 0.000 1.091 12 K HN -0.188 nan 8.250 nan 0.000 0.467 13 Q N 3.378 123.190 119.800 0.021 0.000 2.730 13 Q HA 0.136 4.515 4.340 0.065 0.000 0.244 13 Q C -0.624 175.405 176.000 0.049 0.000 1.176 13 Q CA -0.210 55.625 55.803 0.054 0.000 1.024 13 Q CB 1.209 29.992 28.738 0.076 0.000 1.215 13 Q HN 0.729 nan 8.270 nan 0.000 0.542 14 T N -1.581 112.993 114.554 0.032 0.000 2.924 14 T HA 0.799 5.188 4.350 0.065 0.000 0.291 14 T C -0.603 174.101 174.700 0.007 0.000 1.045 14 T CA -0.903 61.204 62.100 0.012 0.000 1.015 14 T CB 1.969 70.835 68.868 -0.004 0.000 1.103 14 T HN 0.235 nan 8.240 nan 0.000 0.496 15 L N 1.373 122.571 121.223 -0.041 0.000 2.445 15 L HA 0.794 5.173 4.340 0.065 0.000 0.262 15 L C -1.636 175.154 176.870 -0.132 0.000 0.974 15 L CA -0.699 54.101 54.840 -0.067 0.000 0.822 15 L CB 2.371 44.364 42.059 -0.109 0.000 1.339 15 L HN 0.709 nan 8.230 nan 0.000 0.409 16 V N 4.866 124.712 119.914 -0.113 0.000 2.444 16 V HA 0.630 4.789 4.120 0.065 0.000 0.294 16 V C -0.330 175.657 176.094 -0.180 0.000 1.022 16 V CA -0.548 61.663 62.300 -0.148 0.000 0.850 16 V CB 1.680 33.459 31.823 -0.075 0.000 0.992 16 V HN 0.710 nan 8.190 nan 0.000 0.426 17 R N 2.901 123.224 120.500 -0.294 0.000 2.562 17 R HA 0.446 4.825 4.340 0.065 0.000 0.298 17 R C -0.605 175.616 176.300 -0.131 0.000 0.961 17 R CA -0.840 55.109 56.100 -0.252 0.000 0.881 17 R CB 1.903 31.939 30.300 -0.438 0.000 1.159 17 R HN 0.700 nan 8.270 nan 0.000 0.450 18 N N 0.814 119.496 118.700 -0.031 0.000 2.529 18 N HA 0.017 4.796 4.740 0.065 0.000 0.278 18 N C -0.020 175.525 175.510 0.058 0.000 1.146 18 N CA 0.043 53.099 53.050 0.009 0.000 0.980 18 N CB 0.830 39.333 38.487 0.026 0.000 1.124 18 N HN 0.475 nan 8.380 nan 0.000 0.458 19 N N 1.423 120.092 118.700 -0.051 0.000 2.197 19 N HA 0.223 5.002 4.740 0.065 0.000 0.228 19 N C 0.687 175.728 175.510 -0.782 0.000 1.212 19 N CA 0.556 53.494 53.050 -0.186 0.000 0.883 19 N CB 0.234 38.703 38.487 -0.030 0.000 1.107 19 N HN 0.763 nan 8.380 nan 0.000 0.519 20 G N -0.538 107.751 108.800 -0.852 0.000 2.347 20 G HA2 -0.257 3.742 3.960 0.065 0.000 0.247 20 G HA3 -0.257 3.742 3.960 0.065 0.000 0.247 20 G C 0.178 174.719 174.900 -0.598 0.000 1.037 20 G CA 0.626 45.114 45.100 -1.021 0.000 0.622 20 G HN 0.847 nan 8.290 nan 0.000 0.521 21 S N -1.313 114.095 115.700 -0.486 0.000 2.656 21 S HA 0.454 4.963 4.470 0.065 0.000 0.265 21 S C -1.250 173.249 174.600 -0.168 0.000 1.110 21 S CA 0.661 58.682 58.200 -0.298 0.000 0.821 21 S CB 1.064 63.970 63.200 -0.490 0.000 1.099 21 S HN 1.209 nan 8.310 nan 0.000 0.471 22 E N 1.502 121.693 120.200 -0.014 0.000 2.344 22 E HA 0.397 4.786 4.350 0.065 0.000 0.270 22 E C 0.240 176.920 176.600 0.133 0.000 1.021 22 E CA -0.188 56.262 56.400 0.083 0.000 0.887 22 E CB 0.778 30.562 29.700 0.140 0.000 0.997 22 E HN 0.814 nan 8.360 nan 0.000 0.429 23 V N 2.658 122.630 119.914 0.096 0.000 2.811 23 V HA 0.025 4.185 4.120 0.065 0.000 0.302 23 V C 1.087 177.306 176.094 0.208 0.000 1.063 23 V CA -0.071 62.287 62.300 0.097 0.000 1.088 23 V CB 1.015 32.779 31.823 -0.098 0.000 0.982 23 V HN 0.845 nan 8.190 nan 0.000 0.485 24 Q N 1.817 121.748 119.800 0.219 0.000 2.084 24 Q HA 0.050 4.429 4.340 0.065 0.000 0.202 24 Q C 1.076 177.174 176.000 0.163 0.000 0.978 24 Q CA 1.734 57.639 55.803 0.170 0.000 0.844 24 Q CB 0.141 28.947 28.738 0.113 0.000 0.898 24 Q HN 0.976 nan 8.270 nan 0.000 0.426 25 S N -2.403 113.359 115.700 0.103 0.000 2.615 25 S HA 0.303 4.812 4.470 0.065 0.000 0.268 25 S C -0.759 173.778 174.600 -0.106 0.000 1.146 25 S CA -0.791 57.461 58.200 0.087 0.000 0.818 25 S CB 0.316 63.558 63.200 0.069 0.000 1.111 25 S HN 0.169 nan 8.310 nan 0.000 0.465 26 L N 1.125 122.237 121.223 -0.185 0.000 2.664 26 L HA 0.354 4.733 4.340 0.065 0.000 0.233 26 L C 0.273 177.030 176.870 -0.189 0.000 1.113 26 L CA 0.030 54.709 54.840 -0.268 0.000 0.896 26 L CB 0.148 41.966 42.059 -0.402 0.000 1.163 26 L HN 0.622 nan 8.230 nan 0.000 0.497 27 D N 1.616 121.908 120.400 -0.179 0.000 2.343 27 D HA 0.073 4.753 4.640 0.065 0.000 0.255 27 D C -1.656 174.583 176.300 -0.102 0.000 1.187 27 D CA -1.825 52.118 54.000 -0.094 0.000 0.875 27 D CB 1.858 42.717 40.800 0.099 0.000 1.136 27 D HN -0.097 nan 8.370 nan 0.000 0.469 28 P HA -0.111 nan 4.420 nan 0.000 0.221 28 P C 0.425 177.661 177.300 -0.105 0.000 1.145 28 P CA 1.270 64.214 63.100 -0.260 0.000 0.795 28 P CB 0.026 31.466 31.700 -0.434 0.000 0.775 29 H N -1.444 117.607 119.070 -0.031 0.000 2.539 29 H HA 0.173 4.768 4.556 0.065 0.000 0.267 29 H C 1.091 176.435 175.328 0.026 0.000 0.982 29 H CA 0.066 56.109 56.048 -0.008 0.000 1.146 29 H CB 0.332 30.096 29.762 0.004 0.000 1.382 29 H HN -0.051 nan 8.280 nan 0.000 0.577 30 K N 0.996 121.474 120.400 0.130 0.000 2.413 30 K HA 0.201 4.560 4.320 0.065 0.000 0.204 30 K C 0.229 176.878 176.600 0.082 0.000 1.041 30 K CA 0.026 56.373 56.287 0.100 0.000 1.082 30 K CB 0.850 33.405 32.500 0.092 0.000 0.871 30 K HN 0.381 nan 8.250 nan 0.000 0.535 31 I N -1.360 119.253 120.570 0.071 0.000 2.607 31 I HA 0.329 4.538 4.170 0.065 0.000 0.305 31 I C 0.407 176.624 176.117 0.168 0.000 0.995 31 I CA -0.560 60.785 61.300 0.073 0.000 1.148 31 I CB 1.646 39.639 38.000 -0.012 0.000 1.323 31 I HN 0.011 nan 8.210 nan 0.000 0.461 32 E N 2.564 122.892 120.200 0.213 0.000 2.712 32 E HA 0.335 4.724 4.350 0.065 0.000 0.221 32 E C 0.314 177.097 176.600 0.305 0.000 0.943 32 E CA -0.472 56.175 56.400 0.412 0.000 1.259 32 E CB 0.885 30.819 29.700 0.390 0.000 1.167 32 E HN 0.814 nan 8.360 nan 0.000 0.569 33 G N 0.487 109.437 108.800 0.250 0.000 2.667 33 G HA2 0.387 4.386 3.960 0.065 0.000 0.310 33 G HA3 0.387 4.386 3.960 0.065 0.000 0.310 33 G C 0.747 175.744 174.900 0.163 0.000 1.259 33 G CA -0.556 44.752 45.100 0.347 0.000 1.019 33 G HN -0.047 nan 8.290 nan 0.000 0.496 34 V N 0.997 120.994 119.914 0.139 0.000 2.358 34 V HA -0.051 4.108 4.120 0.065 0.000 0.246 34 V C -0.225 175.867 176.094 -0.004 0.000 1.047 34 V CA 1.943 64.262 62.300 0.033 0.000 1.035 34 V CB -0.821 31.042 31.823 0.067 0.000 0.658 34 V HN 0.503 nan 8.190 nan 0.000 0.452 35 P HA -0.124 nan 4.420 nan 0.000 0.215 35 P C 1.415 178.616 177.300 -0.164 0.000 1.153 35 P CA 1.282 64.270 63.100 -0.187 0.000 0.853 35 P CB 0.034 31.498 31.700 -0.393 0.000 0.788 36 E N -0.808 119.354 120.200 -0.064 0.000 2.106 36 E HA -0.082 4.308 4.350 0.065 0.000 0.192 36 E C 2.125 178.624 176.600 -0.168 0.000 0.984 36 E CA 1.253 57.594 56.400 -0.097 0.000 0.806 36 E CB -1.034 28.667 29.700 0.001 0.000 0.750 36 E HN 0.140 nan 8.360 nan 0.000 0.458 37 S N 0.719 116.326 115.700 -0.155 0.000 2.406 37 S HA -0.060 4.449 4.470 0.065 0.000 0.228 37 S C 1.568 176.035 174.600 -0.222 0.000 1.020 37 S CA 0.566 58.643 58.200 -0.206 0.000 0.965 37 S CB -0.203 62.873 63.200 -0.207 0.000 0.798 37 S HN 0.243 nan 8.310 nan 0.000 0.488 38 N N 1.578 120.150 118.700 -0.213 0.000 2.043 38 N HA -0.074 4.705 4.740 0.065 0.000 0.193 38 N C 1.732 176.999 175.510 -0.405 0.000 1.037 38 N CA 1.163 54.072 53.050 -0.235 0.000 0.851 38 N CB -0.703 37.694 38.487 -0.149 0.000 1.027 38 N HN 0.213 nan 8.380 nan 0.000 0.422 39 V N 0.321 119.888 119.914 -0.578 0.000 2.453 39 V HA -0.110 4.049 4.120 0.065 0.000 0.247 39 V C 2.466 178.361 176.094 -0.332 0.000 1.048 39 V CA 1.388 63.285 62.300 -0.671 0.000 1.049 39 V CB -0.634 30.756 31.823 -0.722 0.000 0.672 39 V HN 0.298 nan 8.190 nan 0.000 0.457 40 S N -0.368 115.200 115.700 -0.221 0.000 2.383 40 S HA -0.222 4.287 4.470 0.065 0.000 0.229 40 S C 2.183 176.773 174.600 -0.016 0.000 1.030 40 S CA 1.567 59.736 58.200 -0.052 0.000 1.002 40 S CB -0.259 62.901 63.200 -0.067 0.000 0.829 40 S HN 0.529 nan 8.310 nan 0.000 0.467 41 R N 0.382 120.816 120.500 -0.109 0.000 2.148 41 R HA -0.039 4.340 4.340 0.065 0.000 0.227 41 R C 1.553 177.885 176.300 0.053 0.000 1.103 41 R CA 1.432 57.493 56.100 -0.066 0.000 0.983 41 R CB -0.257 29.810 30.300 -0.389 0.000 0.874 41 R HN 0.427 nan 8.270 nan 0.000 0.451 42 D N 0.229 120.618 120.400 -0.019 0.000 2.234 42 D HA -0.057 4.622 4.640 0.065 0.000 0.205 42 D C 1.774 178.077 176.300 0.005 0.000 0.962 42 D CA 0.954 54.991 54.000 0.060 0.000 0.855 42 D CB 0.209 41.007 40.800 -0.003 0.000 0.951 42 D HN 0.215 nan 8.370 nan 0.000 0.500 43 L N -1.392 119.753 121.223 -0.129 0.000 2.357 43 L HA 0.147 4.526 4.340 0.065 0.000 0.211 43 L C -0.013 176.521 176.870 -0.561 0.000 1.075 43 L CA 0.312 54.918 54.840 -0.389 0.000 0.830 43 L CB 0.291 41.959 42.059 -0.653 0.000 0.996 43 L HN -0.169 nan 8.230 nan 0.000 0.467 44 F N -0.189 119.789 119.950 0.047 0.000 2.518 44 F HA 0.399 4.965 4.527 0.064 0.000 0.323 44 F C 0.009 175.855 175.800 0.077 0.000 1.129 44 F CA -0.868 57.175 58.000 0.071 0.000 0.920 44 F CB 1.612 40.663 39.000 0.085 0.000 1.160 44 F HN -0.200 nan 8.300 nan 0.000 0.440 45 E N 1.889 122.235 120.200 0.243 0.000 2.171 45 E HA 0.638 5.027 4.350 0.065 0.000 0.271 45 E C -0.073 176.693 176.600 0.277 0.000 0.916 45 E CA -0.556 55.996 56.400 0.254 0.000 0.774 45 E CB 1.591 31.460 29.700 0.282 0.000 1.128 45 E HN 0.814 nan 8.360 nan 0.000 0.403 46 G N 2.892 111.870 108.800 0.296 0.000 2.574 46 G HA2 0.150 4.149 3.960 0.065 0.000 0.248 46 G HA3 0.150 4.149 3.960 0.065 0.000 0.248 46 G C 0.825 175.885 174.900 0.267 0.000 1.422 46 G CA -0.471 44.860 45.100 0.384 0.000 1.051 46 G HN 0.586 nan 8.290 nan 0.000 0.560 47 L N -1.237 120.013 121.223 0.044 0.000 2.017 47 L HA 0.079 4.458 4.340 0.065 0.000 0.208 47 L C 0.575 177.397 176.870 -0.081 0.000 1.073 47 L CA 0.754 55.454 54.840 -0.234 0.000 0.745 47 L CB -0.474 41.208 42.059 -0.629 0.000 0.894 47 L HN 0.098 nan 8.230 nan 0.000 0.432 48 L N -1.071 120.117 121.223 -0.058 0.000 2.319 48 L HA 0.552 4.931 4.340 0.065 0.000 0.267 48 L C -0.276 176.663 176.870 0.115 0.000 1.011 48 L CA -0.431 54.412 54.840 0.005 0.000 0.818 48 L CB 1.951 43.948 42.059 -0.103 0.000 1.316 48 L HN -0.024 nan 8.230 nan 0.000 0.432 49 I N -3.214 117.449 120.570 0.155 0.000 3.174 49 I HA 0.685 4.894 4.170 0.065 0.000 0.313 49 I C -0.579 175.652 176.117 0.190 0.000 1.155 49 I CA -0.740 60.662 61.300 0.169 0.000 0.977 49 I CB 2.258 40.230 38.000 -0.047 0.000 1.248 49 I HN 0.337 nan 8.210 nan 0.000 0.453 50 S N 1.641 117.508 115.700 0.277 0.000 2.562 50 S HA 0.283 4.792 4.470 0.065 0.000 0.275 50 S C -0.600 174.111 174.600 0.186 0.000 1.281 50 S CA -0.609 57.750 58.200 0.265 0.000 1.045 50 S CB 0.899 64.290 63.200 0.318 0.000 0.962 50 S HN 0.793 nan 8.310 nan 0.000 0.503 51 D N 0.383 120.888 120.400 0.174 0.000 2.433 51 D HA 0.057 4.736 4.640 0.065 0.000 0.255 51 D C 1.504 177.874 176.300 0.115 0.000 1.226 51 D CA -0.702 53.385 54.000 0.145 0.000 1.015 51 D CB -0.079 40.843 40.800 0.203 0.000 1.091 51 D HN 0.278 nan 8.370 nan 0.000 0.527 52 V N -3.194 116.779 119.914 0.098 0.000 3.241 52 V HA -0.020 4.139 4.120 0.065 0.000 0.269 52 V C 1.082 177.167 176.094 -0.015 0.000 1.151 52 V CA 1.251 63.591 62.300 0.067 0.000 1.158 52 V CB -1.097 30.770 31.823 0.074 0.000 0.764 52 V HN 0.539 nan 8.190 nan 0.000 0.508 53 E N 0.299 120.452 120.200 -0.079 0.000 2.501 53 E HA 0.398 4.787 4.350 0.065 0.000 0.201 53 E C 1.576 177.972 176.600 -0.340 0.000 1.016 53 E CA 0.428 56.695 56.400 -0.221 0.000 0.920 53 E CB 0.691 30.243 29.700 -0.247 0.000 1.023 53 E HN 0.770 nan 8.360 nan 0.000 0.474 54 G N 1.522 110.210 108.800 -0.186 0.000 2.176 54 G HA2 -0.247 3.752 3.960 0.065 0.000 0.232 54 G HA3 -0.247 3.752 3.960 0.065 0.000 0.232 54 G C -0.103 174.773 174.900 -0.040 0.000 0.986 54 G CA -0.050 44.992 45.100 -0.096 0.000 0.643 54 G HN 0.429 nan 8.290 nan 0.000 0.522 55 H N 1.613 120.775 119.070 0.152 0.000 2.683 55 H HA 0.436 5.015 4.556 0.038 0.000 0.339 55 H C -2.245 173.214 175.328 0.217 0.000 1.081 55 H CA -1.510 54.648 56.048 0.184 0.000 1.432 55 H CB 0.789 30.662 29.762 0.184 0.000 1.462 55 H HN 0.107 nan 8.280 nan 0.000 0.557 56 P HA -0.015 nan 4.420 nan 0.000 0.267 56 P C -0.727 176.819 177.300 0.409 0.000 1.209 56 P CA 0.239 63.544 63.100 0.342 0.000 0.763 56 P CB 0.734 32.656 31.700 0.371 0.000 0.816 57 S N 3.190 119.098 115.700 0.347 0.000 2.685 57 S HA 0.735 5.244 4.470 0.065 0.000 0.282 57 S C -3.123 171.714 174.600 0.395 0.000 1.159 57 S CA -2.359 56.086 58.200 0.408 0.000 0.833 57 S CB 0.979 64.368 63.200 0.314 0.000 1.151 57 S HN 0.028 nan 8.310 nan 0.000 0.485 58 P HA 0.257 nan 4.420 nan 0.000 0.262 58 P C 0.358 177.842 177.300 0.308 0.000 1.182 58 P CA 0.451 63.805 63.100 0.425 0.000 0.761 58 P CB 0.320 32.211 31.700 0.318 0.000 0.795 59 G N 1.637 110.583 108.800 0.242 0.000 2.887 59 G HA2 0.108 4.107 3.960 0.065 0.000 0.210 59 G HA3 0.108 4.107 3.960 0.065 0.000 0.210 59 G C 1.029 176.033 174.900 0.172 0.000 1.964 59 G CA -0.187 45.089 45.100 0.295 0.000 0.738 59 G HN 0.270 nan 8.290 nan 0.000 0.790 60 V N 1.897 121.890 119.914 0.132 0.000 2.548 60 V HA 0.202 4.361 4.120 0.065 0.000 0.249 60 V C 1.798 177.850 176.094 -0.071 0.000 1.055 60 V CA 1.310 63.607 62.300 -0.005 0.000 1.065 60 V CB -0.603 31.295 31.823 0.125 0.000 0.681 60 V HN 0.579 nan 8.190 nan 0.000 0.462 61 A N 0.885 123.712 122.820 0.011 0.000 2.354 61 A HA 0.284 4.643 4.320 0.065 0.000 0.281 61 A C 1.261 178.979 177.584 0.223 0.000 1.174 61 A CA -0.113 52.016 52.037 0.154 0.000 0.828 61 A CB 0.132 19.333 19.000 0.335 0.000 1.099 61 A HN 0.630 nan 8.150 nan 0.000 0.516 62 E N 2.642 122.923 120.200 0.134 0.000 2.318 62 E HA 0.028 4.417 4.350 0.065 0.000 0.193 62 E C 0.230 176.923 176.600 0.154 0.000 0.998 62 E CA 0.764 57.212 56.400 0.080 0.000 0.859 62 E CB -0.101 29.557 29.700 -0.069 0.000 0.812 62 E HN 0.695 nan 8.360 nan 0.000 0.492 63 K N -0.403 120.161 120.400 0.273 0.000 2.587 63 K HA 0.449 4.808 4.320 0.065 0.000 0.276 63 K C -1.903 174.907 176.600 0.350 0.000 0.956 63 K CA -1.053 55.275 56.287 0.069 0.000 0.857 63 K CB 0.961 33.404 32.500 -0.095 0.000 1.431 63 K HN 0.140 nan 8.250 nan 0.000 0.420 64 W N 0.233 121.604 121.300 0.117 0.000 3.075 64 W HA 0.710 5.404 4.660 0.057 0.000 0.334 64 W C -1.538 174.941 176.519 -0.067 0.000 1.243 64 W CA -0.567 56.750 57.345 -0.047 0.000 1.170 64 W CB 1.127 30.467 29.460 -0.201 0.000 1.452 64 W HN 0.636 nan 8.180 nan 0.000 0.572 65 E N 1.140 121.339 120.200 -0.002 0.000 2.446 65 E HA 0.495 4.884 4.350 0.065 0.000 0.276 65 E C -1.301 175.153 176.600 -0.242 0.000 0.969 65 E CA -1.176 55.153 56.400 -0.118 0.000 0.800 65 E CB 1.792 31.414 29.700 -0.130 0.000 1.341 65 E HN 0.552 nan 8.360 nan 0.000 0.460 66 N N -0.860 117.564 118.700 -0.459 0.000 2.357 66 N HA 0.449 5.228 4.740 0.065 0.000 0.284 66 N C -1.422 173.715 175.510 -0.623 0.000 1.236 66 N CA -1.049 51.496 53.050 -0.842 0.000 0.774 66 N CB 1.928 39.379 38.487 -1.726 0.000 1.534 66 N HN 0.275 nan 8.380 nan 0.000 0.478 67 K N 0.615 120.668 120.400 -0.579 0.000 2.425 67 K HA 0.212 4.571 4.320 0.065 0.000 0.259 67 K C -1.000 175.333 176.600 -0.445 0.000 0.978 67 K CA -0.361 55.671 56.287 -0.424 0.000 0.883 67 K CB 0.349 32.684 32.500 -0.275 0.000 1.110 67 K HN 0.710 nan 8.250 nan 0.000 0.436 68 D N 3.953 124.035 120.400 -0.529 0.000 3.012 68 D HA -0.217 4.462 4.640 0.065 0.000 0.222 68 D C -0.342 175.721 176.300 -0.395 0.000 1.167 68 D CA 1.321 55.044 54.000 -0.462 0.000 0.854 68 D CB -1.134 39.540 40.800 -0.210 0.000 1.107 68 D HN 0.732 nan 8.370 nan 0.000 0.421 69 F N -2.297 117.509 119.950 -0.240 0.000 3.006 69 F HA -0.324 4.242 4.527 0.064 0.000 0.289 69 F C 1.624 177.461 175.800 0.063 0.000 0.772 69 F CA 1.446 59.383 58.000 -0.105 0.000 1.162 69 F CB -2.093 36.996 39.000 0.149 0.000 1.382 69 F HN 0.220 nan 8.300 nan 0.000 0.406 70 K N -1.012 119.373 120.400 -0.025 0.000 2.436 70 K HA 0.404 4.764 4.320 0.065 0.000 0.198 70 K C 0.105 176.721 176.600 0.027 0.000 1.174 70 K CA 0.597 56.925 56.287 0.068 0.000 0.951 70 K CB 1.222 33.727 32.500 0.007 0.000 1.040 70 K HN -0.000 nan 8.250 nan 0.000 0.536 71 V N 1.743 121.555 119.914 -0.170 0.000 2.378 71 V HA 0.285 4.444 4.120 0.065 0.000 0.288 71 V C -1.502 174.436 176.094 -0.259 0.000 1.016 71 V CA -0.736 61.493 62.300 -0.118 0.000 0.840 71 V CB 0.772 32.519 31.823 -0.126 0.000 0.994 71 V HN 0.157 nan 8.190 nan 0.000 0.431 72 W N 2.369 123.606 121.300 -0.105 0.000 2.529 72 W HA 0.684 5.382 4.660 0.063 0.000 0.321 72 W C 0.154 176.507 176.519 -0.278 0.000 1.047 72 W CA -0.433 56.833 57.345 -0.132 0.000 1.216 72 W CB 2.080 31.597 29.460 0.095 0.000 1.357 72 W HN 0.366 nan 8.180 nan 0.000 0.489 73 T N 3.892 118.285 114.554 -0.268 0.000 2.792 73 T HA 0.501 4.890 4.350 0.065 0.000 0.280 73 T C -1.135 173.245 174.700 -0.534 0.000 0.990 73 T CA -0.547 61.367 62.100 -0.309 0.000 0.960 73 T CB 0.438 69.165 68.868 -0.234 0.000 0.939 73 T HN -0.029 nan 8.240 nan 0.000 0.439 74 F N 2.905 122.820 119.950 -0.059 0.000 2.411 74 F HA 0.324 4.889 4.527 0.063 0.000 0.352 74 F C 1.013 176.690 175.800 -0.204 0.000 1.123 74 F CA -0.944 57.061 58.000 0.010 0.000 1.044 74 F CB 0.949 40.012 39.000 0.105 0.000 1.135 74 F HN 0.500 nan 8.300 nan 0.000 0.461 75 H N 5.525 124.747 119.070 0.253 0.000 2.705 75 H HA 0.316 4.911 4.556 0.064 0.000 0.291 75 H C -0.176 175.230 175.328 0.131 0.000 1.085 75 H CA -0.309 55.828 56.048 0.150 0.000 1.357 75 H CB 0.770 30.574 29.762 0.071 0.000 1.419 75 H HN 0.450 nan 8.280 nan 0.000 0.462 76 L N 4.016 125.347 121.223 0.181 0.000 2.326 76 L HA 0.307 4.686 4.340 0.065 0.000 0.278 76 L C 1.143 178.023 176.870 0.018 0.000 1.092 76 L CA -0.812 54.085 54.840 0.094 0.000 0.810 76 L CB 0.850 42.973 42.059 0.106 0.000 1.153 76 L HN 0.491 nan 8.230 nan 0.000 0.439 77 R N 1.687 122.118 120.500 -0.115 0.000 2.590 77 R HA 0.035 4.414 4.340 0.065 0.000 0.274 77 R C 0.549 176.724 176.300 -0.208 0.000 1.061 77 R CA -0.301 55.665 56.100 -0.223 0.000 1.081 77 R CB 0.503 30.546 30.300 -0.429 0.000 0.984 77 R HN 0.805 nan 8.270 nan 0.000 0.448 78 E N 1.902 121.932 120.200 -0.283 0.000 2.427 78 E HA -0.156 4.233 4.350 0.065 0.000 0.196 78 E C 0.131 176.656 176.600 -0.124 0.000 1.028 78 E CA 0.700 56.894 56.400 -0.344 0.000 0.864 78 E CB -0.080 29.348 29.700 -0.453 0.000 0.813 78 E HN 0.803 nan 8.360 nan 0.000 0.514 79 N N 1.559 120.196 118.700 -0.105 0.000 2.276 79 N HA 0.105 4.884 4.740 0.065 0.000 0.212 79 N C -0.151 175.373 175.510 0.024 0.000 1.127 79 N CA 0.063 53.103 53.050 -0.016 0.000 0.834 79 N CB 0.340 38.833 38.487 0.009 0.000 1.014 79 N HN 0.161 nan 8.380 nan 0.000 0.491 80 A N 0.857 123.663 122.820 -0.024 0.000 2.454 80 A HA 0.414 4.773 4.320 0.065 0.000 0.260 80 A C 0.023 177.634 177.584 0.045 0.000 1.106 80 A CA -0.073 51.976 52.037 0.021 0.000 0.780 80 A CB 0.273 19.243 19.000 -0.050 0.000 1.044 80 A HN 0.350 nan 8.150 nan 0.000 0.498 81 K N 1.394 121.832 120.400 0.063 0.000 2.482 81 K HA 0.419 4.778 4.320 0.065 0.000 0.257 81 K C -1.359 175.263 176.600 0.036 0.000 0.969 81 K CA -0.515 55.816 56.287 0.074 0.000 0.842 81 K CB 1.617 34.200 32.500 0.139 0.000 1.359 81 K HN 0.742 nan 8.250 nan 0.000 0.441 82 W N 0.611 121.993 121.300 0.136 0.000 2.183 82 W HA 0.036 4.737 4.660 0.068 0.000 0.348 82 W C 1.652 178.232 176.519 0.103 0.000 1.257 82 W CA -0.099 57.320 57.345 0.124 0.000 1.324 82 W CB 0.711 30.236 29.460 0.107 0.000 1.144 82 W HN 0.748 nan 8.180 nan 0.000 0.622 83 S N -0.462 115.455 115.700 0.361 0.000 2.507 83 S HA -0.225 4.284 4.470 0.065 0.000 0.235 83 S C 0.901 175.608 174.600 0.179 0.000 0.988 83 S CA 1.371 59.697 58.200 0.210 0.000 0.944 83 S CB -0.492 62.801 63.200 0.156 0.000 0.762 83 S HN 0.612 nan 8.310 nan 0.000 0.526 84 D N 0.279 120.801 120.400 0.204 0.000 2.319 84 D HA 0.277 4.956 4.640 0.065 0.000 0.230 84 D C 1.379 177.763 176.300 0.141 0.000 1.094 84 D CA 0.440 54.524 54.000 0.141 0.000 0.856 84 D CB -0.657 40.208 40.800 0.108 0.000 0.915 84 D HN 0.497 nan 8.370 nan 0.000 0.517 85 G N 0.290 109.191 108.800 0.168 0.000 2.205 85 G HA2 -0.294 3.705 3.960 0.065 0.000 0.261 85 G HA3 -0.294 3.705 3.960 0.065 0.000 0.261 85 G C 0.545 175.550 174.900 0.175 0.000 0.980 85 G CA 0.626 45.816 45.100 0.149 0.000 0.632 85 G HN 0.816 nan 8.290 nan 0.000 0.533 86 T N 0.206 114.895 114.554 0.227 0.000 2.904 86 T HA 0.621 5.010 4.350 0.065 0.000 0.290 86 T C -2.036 172.867 174.700 0.338 0.000 1.018 86 T CA -1.200 61.045 62.100 0.241 0.000 1.075 86 T CB 2.297 71.282 68.868 0.195 0.000 0.986 86 T HN 0.179 nan 8.240 nan 0.000 0.523 87 P HA 0.200 nan 4.420 nan 0.000 0.271 87 P C -0.452 177.016 177.300 0.280 0.000 1.216 87 P CA -0.430 62.812 63.100 0.238 0.000 0.776 87 P CB 0.508 32.330 31.700 0.204 0.000 0.881 88 V N 3.766 123.737 119.914 0.095 0.000 2.461 88 V HA 0.286 4.445 4.120 0.065 0.000 0.275 88 V C 1.140 177.321 176.094 0.146 0.000 1.047 88 V CA 0.264 62.565 62.300 0.002 0.000 0.955 88 V CB 0.508 32.178 31.823 -0.256 0.000 0.988 88 V HN 0.785 nan 8.190 nan 0.000 0.471 89 T N 1.808 116.476 114.554 0.190 0.000 2.910 89 T HA 0.678 5.067 4.350 0.065 0.000 0.287 89 T C 1.100 175.857 174.700 0.094 0.000 1.050 89 T CA -0.084 62.081 62.100 0.108 0.000 1.011 89 T CB 1.968 70.903 68.868 0.112 0.000 1.195 89 T HN 0.588 nan 8.240 nan 0.000 0.540 90 A N -0.068 122.709 122.820 -0.071 0.000 2.019 90 A HA -0.089 4.270 4.320 0.065 0.000 0.219 90 A C 2.094 179.628 177.584 -0.084 0.000 1.164 90 A CA 1.271 53.262 52.037 -0.077 0.000 0.644 90 A CB -1.304 17.648 19.000 -0.080 0.000 0.805 90 A HN 0.949 nan 8.150 nan 0.000 0.449 91 H N 0.422 119.564 119.070 0.119 0.000 2.421 91 H HA -0.115 4.480 4.556 0.066 0.000 0.298 91 H C 1.328 176.728 175.328 0.120 0.000 1.087 91 H CA 1.514 57.632 56.048 0.116 0.000 1.330 91 H CB -0.310 29.496 29.762 0.074 0.000 1.388 91 H HN 0.484 nan 8.280 nan 0.000 0.526 92 D N 0.443 120.957 120.400 0.190 0.000 2.117 92 D HA -0.121 4.558 4.640 0.065 0.000 0.197 92 D C 2.051 178.340 176.300 -0.019 0.000 0.987 92 D CA 0.785 54.864 54.000 0.132 0.000 0.829 92 D CB -0.467 40.432 40.800 0.165 0.000 0.961 92 D HN 0.280 nan 8.370 nan 0.000 0.460 93 F N 0.658 120.491 119.950 -0.195 0.000 2.206 93 F HA -0.121 4.445 4.527 0.064 0.000 0.298 93 F C 2.502 178.071 175.800 -0.385 0.000 1.090 93 F CA 0.361 58.009 58.000 -0.587 0.000 1.323 93 F CB -0.494 37.544 39.000 -1.603 0.000 1.028 93 F HN -0.187 nan 8.300 nan 0.000 0.492 94 V N -0.619 119.346 119.914 0.085 0.000 2.261 94 V HA -0.344 3.816 4.120 0.065 0.000 0.246 94 V C 2.086 178.326 176.094 0.243 0.000 1.047 94 V CA 2.125 64.585 62.300 0.266 0.000 1.015 94 V CB -0.896 31.108 31.823 0.301 0.000 0.642 94 V HN 0.407 nan 8.190 nan 0.000 0.446 95 Y N 1.396 121.768 120.300 0.119 0.000 2.128 95 Y HA -0.268 4.321 4.550 0.064 0.000 0.284 95 Y C 2.738 178.719 175.900 0.134 0.000 1.154 95 Y CA 2.039 60.198 58.100 0.099 0.000 1.149 95 Y CB -0.463 38.027 38.460 0.049 0.000 0.976 95 Y HN 0.220 nan 8.280 nan 0.000 0.505 96 S N -0.432 115.348 115.700 0.134 0.000 2.356 96 S HA -0.209 4.300 4.470 0.065 0.000 0.223 96 S C 1.517 176.289 174.600 0.287 0.000 1.032 96 S CA 1.534 59.852 58.200 0.197 0.000 1.005 96 S CB -0.687 62.684 63.200 0.285 0.000 0.867 96 S HN 0.650 nan 8.310 nan 0.000 0.449 97 W N 2.133 123.461 121.300 0.048 0.000 2.436 97 W HA 0.096 4.793 4.660 0.063 0.000 0.284 97 W C 2.412 178.905 176.519 -0.043 0.000 1.225 97 W CA -0.135 57.238 57.345 0.047 0.000 1.271 97 W CB -1.057 28.532 29.460 0.215 0.000 1.114 97 W HN 0.409 nan 8.180 nan 0.000 0.559 98 Q N -0.137 119.760 119.800 0.161 0.000 2.119 98 Q HA -0.170 4.209 4.340 0.065 0.000 0.201 98 Q C 2.277 178.208 176.000 -0.115 0.000 0.972 98 Q CA 1.473 57.292 55.803 0.027 0.000 0.847 98 Q CB -0.381 28.370 28.738 0.022 0.000 0.903 98 Q HN 0.259 nan 8.270 nan 0.000 0.433 99 R N 0.511 120.855 120.500 -0.260 0.000 2.092 99 R HA -0.154 4.225 4.340 0.065 0.000 0.231 99 R C 2.160 178.243 176.300 -0.363 0.000 1.119 99 R CA 0.820 56.730 56.100 -0.317 0.000 0.970 99 R CB -0.144 29.933 30.300 -0.371 0.000 0.864 99 R HN 0.211 nan 8.270 nan 0.000 0.440 100 L N 0.583 121.479 121.223 -0.545 0.000 2.017 100 L HA -0.036 4.343 4.340 0.065 0.000 0.208 100 L C 2.202 178.927 176.870 -0.241 0.000 1.073 100 L CA 2.197 56.701 54.840 -0.560 0.000 0.745 100 L CB -0.635 41.110 42.059 -0.523 0.000 0.894 100 L HN 0.219 nan 8.230 nan 0.000 0.432 101 A N -1.431 121.301 122.820 -0.146 0.000 1.969 101 A HA -0.137 4.222 4.320 0.065 0.000 0.218 101 A C 1.061 178.605 177.584 -0.066 0.000 1.169 101 A CA 0.739 52.730 52.037 -0.077 0.000 0.635 101 A CB -0.791 18.198 19.000 -0.019 0.000 0.810 101 A HN 0.502 nan 8.150 nan 0.000 0.445 102 D N -0.119 120.235 120.400 -0.076 0.000 2.434 102 D HA 0.127 4.806 4.640 0.065 0.000 0.252 102 D C -1.601 174.671 176.300 -0.047 0.000 1.185 102 D CA -1.683 52.284 54.000 -0.054 0.000 0.886 102 D CB 1.057 41.819 40.800 -0.063 0.000 1.148 102 D HN 0.029 nan 8.370 nan 0.000 0.483 103 P HA -0.127 nan 4.420 nan 0.000 0.218 103 P C 0.945 178.233 177.300 -0.020 0.000 1.148 103 P CA 0.813 63.897 63.100 -0.026 0.000 0.822 103 P CB 0.280 31.969 31.700 -0.017 0.000 0.784 104 N N -1.219 117.473 118.700 -0.014 0.000 2.205 104 N HA -0.097 4.682 4.740 0.065 0.000 0.186 104 N C 1.516 177.026 175.510 -0.001 0.000 1.015 104 N CA 1.493 54.540 53.050 -0.005 0.000 0.862 104 N CB -1.084 37.403 38.487 0.001 0.000 0.986 104 N HN 0.205 nan 8.380 nan 0.000 0.429 105 T N 0.713 115.260 114.554 -0.012 0.000 2.867 105 T HA 0.056 4.445 4.350 0.065 0.000 0.268 105 T C 1.123 175.825 174.700 0.004 0.000 1.057 105 T CA 1.054 63.156 62.100 0.003 0.000 1.136 105 T CB -0.286 68.567 68.868 -0.025 0.000 0.874 105 T HN 0.437 nan 8.240 nan 0.000 0.466 106 A N 1.533 124.342 122.820 -0.018 0.000 2.791 106 A HA -0.155 4.204 4.320 0.065 0.000 0.292 106 A C 0.923 178.487 177.584 -0.033 0.000 1.487 106 A CA 0.673 52.692 52.037 -0.030 0.000 0.760 106 A CB -2.298 16.688 19.000 -0.024 0.000 1.031 106 A HN 0.527 nan 8.150 nan 0.000 0.503 107 S N 0.237 115.921 115.700 -0.025 0.000 2.549 107 S HA 0.418 4.927 4.470 0.065 0.000 0.283 107 S C -0.117 174.466 174.600 -0.028 0.000 1.320 107 S CA -0.548 57.653 58.200 0.002 0.000 1.058 107 S CB 0.595 63.797 63.200 0.003 0.000 0.882 107 S HN 0.430 nan 8.310 nan 0.000 0.498 108 P HA -0.053 nan 4.420 nan 0.000 0.226 108 P C 0.147 177.411 177.300 -0.059 0.000 1.153 108 P CA 1.068 64.103 63.100 -0.108 0.000 0.777 108 P CB -0.037 31.621 31.700 -0.070 0.000 0.794 109 Y N -0.593 119.698 120.300 -0.016 0.000 2.658 109 Y HA 0.436 5.026 4.550 0.066 0.000 0.276 109 Y C 2.209 178.066 175.900 -0.070 0.000 1.167 109 Y CA -0.267 57.829 58.100 -0.006 0.000 1.230 109 Y CB -0.493 37.982 38.460 0.025 0.000 1.144 109 Y HN -0.073 nan 8.280 nan 0.000 0.529 110 A N -0.737 122.081 122.820 -0.003 0.000 1.948 110 A HA -0.222 4.137 4.320 0.065 0.000 0.220 110 A C 2.356 179.869 177.584 -0.119 0.000 1.177 110 A CA 2.297 54.296 52.037 -0.063 0.000 0.636 110 A CB -0.701 18.254 19.000 -0.075 0.000 0.815 110 A HN 0.343 nan 8.150 nan 0.000 0.449 111 S N -2.016 113.569 115.700 -0.192 0.000 2.507 111 S HA -0.090 4.419 4.470 0.065 0.000 0.235 111 S C 1.496 175.648 174.600 -0.748 0.000 0.988 111 S CA 0.728 58.700 58.200 -0.381 0.000 0.944 111 S CB -0.512 62.474 63.200 -0.356 0.000 0.762 111 S HN 0.645 nan 8.310 nan 0.000 0.526 112 Y N 2.045 121.981 120.300 -0.607 0.000 2.315 112 Y HA -0.062 4.526 4.550 0.063 0.000 0.288 112 Y C 1.631 177.320 175.900 -0.352 0.000 1.154 112 Y CA 1.034 58.824 58.100 -0.516 0.000 1.229 112 Y CB -0.253 38.151 38.460 -0.094 0.000 0.980 112 Y HN 0.237 nan 8.280 nan 0.000 0.540 113 L N -0.791 120.297 121.223 -0.224 0.000 2.313 113 L HA -0.157 4.222 4.340 0.065 0.000 0.214 113 L C 2.089 178.848 176.870 -0.185 0.000 1.119 113 L CA 0.794 55.526 54.840 -0.181 0.000 0.809 113 L CB -0.381 41.612 42.059 -0.111 0.000 0.933 113 L HN 0.243 nan 8.230 nan 0.000 0.449 114 Q N -0.956 118.696 119.800 -0.246 0.000 2.137 114 Q HA -0.139 4.240 4.340 0.065 0.000 0.198 114 Q C 2.028 177.807 176.000 -0.369 0.000 0.960 114 Q CA 1.113 56.764 55.803 -0.254 0.000 0.847 114 Q CB -0.081 28.573 28.738 -0.141 0.000 0.915 114 Q HN 0.425 nan 8.270 nan 0.000 0.448 115 Y N 0.299 120.406 120.300 -0.321 0.000 2.224 115 Y HA -0.065 4.524 4.550 0.064 0.000 0.289 115 Y C 2.446 178.209 175.900 -0.230 0.000 1.146 115 Y CA 1.088 59.037 58.100 -0.252 0.000 1.182 115 Y CB -1.124 37.228 38.460 -0.180 0.000 0.983 115 Y HN 0.147 nan 8.280 nan 0.000 0.524 116 G N -2.342 106.403 108.800 -0.093 0.000 2.712 116 G HA2 -0.090 3.909 3.960 0.065 0.000 0.212 116 G HA3 -0.090 3.909 3.960 0.065 0.000 0.212 116 G C -0.267 174.718 174.900 0.141 0.000 1.142 116 G CA 0.483 45.650 45.100 0.112 0.000 0.789 116 G HN 0.645 nan 8.290 nan 0.000 0.535 117 H N -1.635 117.460 119.070 0.040 0.000 2.839 117 H HA -0.127 4.468 4.556 0.064 0.000 0.298 117 H C 0.002 175.327 175.328 -0.006 0.000 1.224 117 H CA -0.054 56.007 56.048 0.022 0.000 1.144 117 H CB -2.123 27.649 29.762 0.018 0.000 1.372 117 H HN 0.305 nan 8.280 nan 0.000 0.408 118 I N 0.738 121.340 120.570 0.054 0.000 2.710 118 I HA 0.116 4.325 4.170 0.065 0.000 0.286 118 I C 1.258 177.416 176.117 0.067 0.000 1.181 118 I CA 0.958 62.295 61.300 0.063 0.000 1.430 118 I CB 0.410 38.492 38.000 0.138 0.000 1.367 118 I HN 0.493 nan 8.210 nan 0.000 0.577 119 A N 5.786 128.641 122.820 0.059 0.000 2.567 119 A HA 0.127 4.486 4.320 0.065 0.000 0.240 119 A C 1.088 178.705 177.584 0.054 0.000 1.053 119 A CA 0.151 52.220 52.037 0.053 0.000 0.755 119 A CB -0.362 18.661 19.000 0.039 0.000 0.978 119 A HN 0.906 nan 8.150 nan 0.000 0.507 120 N N -0.192 118.537 118.700 0.048 0.000 2.965 120 N HA -0.215 4.564 4.740 0.065 0.000 0.232 120 N C 0.615 176.147 175.510 0.037 0.000 0.913 120 N CA 1.187 54.261 53.050 0.041 0.000 0.981 120 N CB -1.475 37.036 38.487 0.041 0.000 1.077 120 N HN 0.774 nan 8.380 nan 0.000 0.589 121 I N 2.039 122.631 120.570 0.036 0.000 2.208 121 I HA -0.186 4.023 4.170 0.065 0.000 0.245 121 I C 1.720 177.842 176.117 0.008 0.000 1.097 121 I CA 1.879 63.189 61.300 0.017 0.000 1.363 121 I CB -0.173 37.826 38.000 -0.003 0.000 1.051 121 I HN 0.073 nan 8.210 nan 0.000 0.413 122 D N 0.639 121.049 120.400 0.016 0.000 2.123 122 D HA -0.184 4.496 4.640 0.065 0.000 0.196 122 D C 1.823 178.132 176.300 0.014 0.000 0.992 122 D CA 1.502 55.511 54.000 0.016 0.000 0.833 122 D CB -0.352 40.467 40.800 0.031 0.000 0.954 122 D HN 0.401 nan 8.370 nan 0.000 0.455 123 D N 0.039 120.450 120.400 0.018 0.000 2.144 123 D HA -0.048 4.631 4.640 0.065 0.000 0.200 123 D C 2.300 178.607 176.300 0.011 0.000 0.978 123 D CA 0.299 54.309 54.000 0.016 0.000 0.833 123 D CB -0.165 40.646 40.800 0.019 0.000 0.961 123 D HN 0.277 nan 8.370 nan 0.000 0.470 124 I N 0.668 121.245 120.570 0.012 0.000 2.252 124 I HA -0.198 4.011 4.170 0.065 0.000 0.245 124 I C 2.368 178.483 176.117 -0.002 0.000 1.102 124 I CA 0.724 62.029 61.300 0.008 0.000 1.385 124 I CB -0.075 37.932 38.000 0.012 0.000 1.064 124 I HN -0.058 nan 8.210 nan 0.000 0.414 125 I N 0.722 121.288 120.570 -0.007 0.000 2.493 125 I HA -0.230 3.979 4.170 0.065 0.000 0.254 125 I C 2.409 178.520 176.117 -0.010 0.000 1.160 125 I CA 1.092 62.383 61.300 -0.016 0.000 1.445 125 I CB -0.310 37.676 38.000 -0.023 0.000 1.086 125 I HN 0.186 nan 8.210 nan 0.000 0.433 126 A N 0.056 122.874 122.820 -0.002 0.000 2.251 126 A HA 0.300 4.659 4.320 0.065 0.000 0.209 126 A C 1.868 179.453 177.584 0.001 0.000 1.187 126 A CA 0.775 52.812 52.037 0.001 0.000 0.823 126 A CB -0.440 18.563 19.000 0.005 0.000 0.846 126 A HN 0.540 nan 8.150 nan 0.000 0.486 127 G N -0.317 108.483 108.800 0.001 0.000 2.179 127 G HA2 -0.328 3.671 3.960 0.065 0.000 0.260 127 G HA3 -0.328 3.671 3.960 0.065 0.000 0.260 127 G C 1.014 175.917 174.900 0.005 0.000 0.977 127 G CA 0.874 45.975 45.100 0.002 0.000 0.641 127 G HN 0.547 nan 8.290 nan 0.000 0.533 128 K N -0.224 120.180 120.400 0.007 0.000 2.103 128 K HA 0.082 4.441 4.320 0.065 0.000 0.204 128 K C 1.124 177.730 176.600 0.011 0.000 1.052 128 K CA 0.991 57.284 56.287 0.009 0.000 0.945 128 K CB 0.055 32.561 32.500 0.010 0.000 0.722 128 K HN 0.350 nan 8.250 nan 0.000 0.443 129 K N 0.597 121.005 120.400 0.012 0.000 2.385 129 K HA 0.334 4.693 4.320 0.065 0.000 0.248 129 K C -2.790 173.819 176.600 0.015 0.000 0.955 129 K CA -2.307 53.989 56.287 0.015 0.000 0.816 129 K CB 1.929 34.441 32.500 0.019 0.000 1.250 129 K HN -0.217 nan 8.250 nan 0.000 0.434 130 P HA 0.075 nan 4.420 nan 0.000 0.274 130 P C -0.061 177.253 177.300 0.023 0.000 1.237 130 P CA -0.203 62.907 63.100 0.018 0.000 0.793 130 P CB 0.671 32.383 31.700 0.020 0.000 0.977 131 A N 1.334 124.166 122.820 0.020 0.000 2.070 131 A HA -0.130 4.229 4.320 0.065 0.000 0.220 131 A C 1.749 179.360 177.584 0.045 0.000 1.159 131 A CA 2.080 54.132 52.037 0.024 0.000 0.656 131 A CB -1.856 17.146 19.000 0.004 0.000 0.800 131 A HN 0.664 nan 8.150 nan 0.000 0.453 132 T N -2.765 111.817 114.554 0.046 0.000 3.072 132 T HA -0.048 4.341 4.350 0.065 0.000 0.266 132 T C 0.777 175.511 174.700 0.057 0.000 1.127 132 T CA 1.278 63.414 62.100 0.059 0.000 1.107 132 T CB -0.333 68.567 68.868 0.054 0.000 0.910 132 T HN 0.343 nan 8.240 nan 0.000 0.513 133 D N 0.512 120.940 120.400 0.048 0.000 2.363 133 D HA 0.195 4.874 4.640 0.065 0.000 0.226 133 D C 0.396 176.730 176.300 0.056 0.000 1.020 133 D CA -0.132 53.896 54.000 0.046 0.000 0.892 133 D CB -0.319 40.503 40.800 0.036 0.000 0.900 133 D HN 0.302 nan 8.370 nan 0.000 0.531 134 L N 0.624 121.891 121.223 0.073 0.000 2.525 134 L HA 0.201 4.580 4.340 0.065 0.000 0.278 134 L C 1.247 178.173 176.870 0.092 0.000 1.218 134 L CA 0.224 55.121 54.840 0.095 0.000 0.878 134 L CB 0.656 42.796 42.059 0.136 0.000 1.127 134 L HN 0.034 nan 8.230 nan 0.000 0.492 135 G N 5.599 114.450 108.800 0.085 0.000 3.180 135 G HA2 0.419 4.418 3.960 0.065 0.000 0.252 135 G HA3 0.419 4.418 3.960 0.065 0.000 0.252 135 G C -0.447 174.476 174.900 0.038 0.000 0.871 135 G CA 0.393 45.527 45.100 0.056 0.000 1.979 135 G HN 0.750 nan 8.290 nan 0.000 0.624 136 V N -1.938 117.997 119.914 0.034 0.000 2.962 136 V HA 0.971 5.130 4.120 0.065 0.000 0.313 136 V C -0.685 175.381 176.094 -0.048 0.000 1.099 136 V CA -1.492 60.752 62.300 -0.093 0.000 0.971 136 V CB 2.130 33.952 31.823 -0.002 0.000 1.028 136 V HN 0.551 nan 8.190 nan 0.000 0.430 137 K N 2.335 122.655 120.400 -0.134 0.000 2.568 137 K HA 0.873 5.232 4.320 0.065 0.000 0.273 137 K C -1.111 175.502 176.600 0.023 0.000 0.951 137 K CA -0.426 55.863 56.287 0.003 0.000 0.854 137 K CB 2.336 34.840 32.500 0.007 0.000 1.424 137 K HN 1.444 nan 8.250 nan 0.000 0.427 138 A N 3.535 126.416 122.820 0.102 0.000 2.269 138 A HA 0.379 4.738 4.320 0.065 0.000 0.302 138 A C 0.631 178.236 177.584 0.034 0.000 1.266 138 A CA -0.919 51.140 52.037 0.036 0.000 0.894 138 A CB -0.083 18.807 19.000 -0.184 0.000 1.147 138 A HN 0.799 nan 8.150 nan 0.000 0.537 139 L N 1.049 122.279 121.223 0.013 0.000 2.240 139 L HA 0.105 4.484 4.340 0.065 0.000 0.211 139 L C 0.436 177.330 176.870 0.041 0.000 1.106 139 L CA 1.036 55.892 54.840 0.026 0.000 0.793 139 L CB -0.340 41.727 42.059 0.013 0.000 0.927 139 L HN 0.964 nan 8.230 nan 0.000 0.446 140 D N -4.904 115.504 120.400 0.014 0.000 2.792 140 D HA 0.042 4.721 4.640 0.065 0.000 0.335 140 D C -0.067 176.163 176.300 -0.116 0.000 1.353 140 D CA -0.620 53.391 54.000 0.018 0.000 0.839 140 D CB 0.161 40.989 40.800 0.046 0.000 1.396 140 D HN -0.346 nan 8.370 nan 0.000 0.479 141 D N -1.366 118.944 120.400 -0.150 0.000 2.221 141 D HA -0.116 4.563 4.640 0.065 0.000 0.204 141 D C 0.592 176.537 176.300 -0.592 0.000 0.982 141 D CA 1.290 55.057 54.000 -0.389 0.000 0.857 141 D CB -0.103 40.425 40.800 -0.452 0.000 0.934 141 D HN 0.403 nan 8.370 nan 0.000 0.475 142 H N -1.201 117.885 119.070 0.026 0.000 2.528 142 H HA 0.300 4.895 4.556 0.065 0.000 0.282 142 H C -0.156 175.201 175.328 0.049 0.000 1.097 142 H CA 0.139 56.211 56.048 0.039 0.000 1.121 142 H CB 0.443 30.237 29.762 0.054 0.000 1.590 142 H HN -0.122 nan 8.280 nan 0.000 0.553 143 T N 1.458 116.052 114.554 0.067 0.000 2.949 143 T HA 0.208 4.597 4.350 0.065 0.000 0.300 143 T C -1.232 173.515 174.700 0.079 0.000 0.988 143 T CA -0.516 61.617 62.100 0.056 0.000 0.993 143 T CB 1.189 70.088 68.868 0.052 0.000 0.984 143 T HN 0.066 nan 8.240 nan 0.000 0.442 144 F N 3.102 123.009 119.950 -0.072 0.000 2.449 144 F HA 0.589 5.155 4.527 0.064 0.000 0.342 144 F C -0.058 175.766 175.800 0.041 0.000 1.127 144 F CA -1.104 56.858 58.000 -0.063 0.000 0.975 144 F CB 1.078 39.975 39.000 -0.172 0.000 1.146 144 F HN 0.501 nan 8.300 nan 0.000 0.444 145 E N 5.698 125.640 120.200 -0.428 0.000 2.176 145 E HA 0.586 4.975 4.350 0.065 0.000 0.267 145 E C -1.840 174.507 176.600 -0.422 0.000 0.893 145 E CA -0.717 55.501 56.400 -0.303 0.000 0.761 145 E CB 1.889 31.493 29.700 -0.160 0.000 1.133 145 E HN 0.513 nan 8.360 nan 0.000 0.409 146 V N 3.473 123.274 119.914 -0.188 0.000 2.495 146 V HA 0.374 4.534 4.120 0.065 0.000 0.298 146 V C -0.278 175.817 176.094 0.001 0.000 1.031 146 V CA -0.659 61.578 62.300 -0.104 0.000 0.871 146 V CB 2.001 33.889 31.823 0.109 0.000 0.988 146 V HN 0.722 nan 8.190 nan 0.000 0.432 147 T N 6.312 120.856 114.554 -0.017 0.000 2.770 147 T HA 0.648 5.037 4.350 0.065 0.000 0.283 147 T C -0.300 174.398 174.700 -0.003 0.000 0.988 147 T CA -0.303 61.796 62.100 -0.001 0.000 0.957 147 T CB 0.830 69.693 68.868 -0.008 0.000 0.930 147 T HN 0.352 nan 8.240 nan 0.000 0.443 148 L N 1.995 123.217 121.223 -0.002 0.000 2.375 148 L HA 0.449 4.828 4.340 0.065 0.000 0.268 148 L C 1.628 178.517 176.870 0.032 0.000 1.058 148 L CA -0.834 54.005 54.840 -0.002 0.000 0.803 148 L CB 1.310 43.353 42.059 -0.026 0.000 1.212 148 L HN 0.736 nan 8.230 nan 0.000 0.451 149 S N -1.189 114.545 115.700 0.058 0.000 2.527 149 S HA 0.140 4.649 4.470 0.065 0.000 0.222 149 S C 0.301 174.915 174.600 0.023 0.000 0.985 149 S CA -0.108 58.119 58.200 0.046 0.000 0.921 149 S CB -0.074 63.168 63.200 0.070 0.000 0.772 149 S HN 0.687 nan 8.310 nan 0.000 0.529 150 E N 0.955 121.160 120.200 0.008 0.000 2.408 150 E HA 0.400 4.789 4.350 0.065 0.000 0.275 150 E C -3.381 173.231 176.600 0.020 0.000 0.935 150 E CA -2.694 53.693 56.400 -0.022 0.000 0.775 150 E CB 1.306 30.931 29.700 -0.125 0.000 1.277 150 E HN 0.020 nan 8.360 nan 0.000 0.455 151 P HA 0.117 nan 4.420 nan 0.000 0.271 151 P C -0.657 176.704 177.300 0.102 0.000 1.226 151 P CA -0.208 62.990 63.100 0.163 0.000 0.765 151 P CB 0.474 32.297 31.700 0.205 0.000 0.835 152 V N 6.995 127.004 119.914 0.158 0.000 2.385 152 V HA 0.189 4.348 4.120 0.065 0.000 0.277 152 V C -1.686 174.408 176.094 0.001 0.000 1.012 152 V CA -1.339 60.899 62.300 -0.103 0.000 0.832 152 V CB 1.739 33.451 31.823 -0.185 0.000 1.028 152 V HN 0.394 nan 8.190 nan 0.000 0.436 153 P HA -0.096 nan 4.420 nan 0.000 0.221 153 P C 0.892 178.293 177.300 0.168 0.000 1.150 153 P CA 1.100 64.029 63.100 -0.285 0.000 0.800 153 P CB -0.012 31.316 31.700 -0.621 0.000 0.787 154 Y N -4.312 116.063 120.300 0.125 0.000 2.493 154 Y HA 0.358 4.946 4.550 0.064 0.000 0.275 154 Y C 1.690 177.472 175.900 -0.195 0.000 1.183 154 Y CA -1.166 56.934 58.100 -0.000 0.000 1.258 154 Y CB -1.452 36.998 38.460 -0.017 0.000 1.108 154 Y HN -0.215 nan 8.280 nan 0.000 0.521 155 F N 2.372 122.032 119.950 -0.484 0.000 2.091 155 F HA -0.292 4.276 4.527 0.068 0.000 0.299 155 F C 2.375 177.827 175.800 -0.579 0.000 1.103 155 F CA 1.904 59.525 58.000 -0.632 0.000 1.228 155 F CB -0.793 37.668 39.000 -0.900 0.000 0.984 155 F HN 0.307 nan 8.300 nan 0.000 0.477 156 Y N 0.093 119.981 120.300 -0.687 0.000 2.315 156 Y HA -0.089 4.497 4.550 0.060 0.000 0.288 156 Y C 2.024 177.703 175.900 -0.368 0.000 1.154 156 Y CA 1.315 59.083 58.100 -0.553 0.000 1.229 156 Y CB -1.542 36.766 38.460 -0.254 0.000 0.980 156 Y HN 0.048 nan 8.280 nan 0.000 0.540 157 K N 0.188 119.959 120.400 -1.048 0.000 2.147 157 K HA -0.111 4.248 4.320 0.065 0.000 0.205 157 K C 1.704 178.097 176.600 -0.344 0.000 1.049 157 K CA 1.470 57.399 56.287 -0.596 0.000 0.936 157 K CB -0.288 31.958 32.500 -0.423 0.000 0.722 157 K HN 0.279 nan 8.250 nan 0.000 0.446 158 L N 0.762 121.656 121.223 -0.549 0.000 2.201 158 L HA -0.122 4.257 4.340 0.065 0.000 0.212 158 L C 1.749 178.550 176.870 -0.116 0.000 1.105 158 L CA 1.324 55.913 54.840 -0.419 0.000 0.775 158 L CB -0.323 41.292 42.059 -0.739 0.000 0.913 158 L HN 0.152 nan 8.230 nan 0.000 0.440 159 L N -0.734 120.330 121.223 -0.264 0.000 2.622 159 L HA -0.066 4.313 4.340 0.065 0.000 0.233 159 L C 2.033 178.905 176.870 0.003 0.000 1.156 159 L CA 0.281 55.031 54.840 -0.150 0.000 0.866 159 L CB -0.587 41.292 42.059 -0.300 0.000 0.980 159 L HN 0.283 nan 8.230 nan 0.000 0.448 160 V N -4.775 115.173 119.914 0.057 0.000 3.541 160 V HA -0.004 4.155 4.120 0.065 0.000 0.267 160 V C 1.319 177.476 176.094 0.106 0.000 1.213 160 V CA 0.047 62.418 62.300 0.119 0.000 1.149 160 V CB -0.854 31.060 31.823 0.152 0.000 0.822 160 V HN 0.331 nan 8.190 nan 0.000 0.462 161 H N 1.975 121.023 119.070 -0.038 0.000 2.764 161 H HA 0.202 4.796 4.556 0.063 0.000 0.341 161 H C -1.679 173.517 175.328 -0.220 0.000 1.072 161 H CA -1.300 54.628 56.048 -0.199 0.000 1.444 161 H CB 2.076 31.587 29.762 -0.419 0.000 1.458 161 H HN 0.140 nan 8.280 nan 0.000 0.572 162 P HA -0.172 nan 4.420 nan 0.000 0.219 162 P C 1.427 178.511 177.300 -0.359 0.000 1.146 162 P CA 1.567 64.395 63.100 -0.452 0.000 0.808 162 P CB 0.097 31.497 31.700 -0.500 0.000 0.779 163 S N -1.036 114.360 115.700 -0.507 0.000 2.481 163 S HA -0.056 4.453 4.470 0.065 0.000 0.231 163 S C 1.458 176.019 174.600 -0.066 0.000 0.996 163 S CA 0.945 59.024 58.200 -0.201 0.000 0.942 163 S CB -1.390 61.663 63.200 -0.244 0.000 0.768 163 S HN 0.153 nan 8.310 nan 0.000 0.520 164 V N -1.073 118.792 119.914 -0.082 0.000 3.249 164 V HA 0.435 4.594 4.120 0.065 0.000 0.338 164 V C 0.301 176.607 176.094 0.355 0.000 1.363 164 V CA -0.672 61.622 62.300 -0.009 0.000 1.205 164 V CB -0.777 30.922 31.823 -0.206 0.000 1.164 164 V HN 0.268 nan 8.190 nan 0.000 0.458 165 S N 3.056 118.869 115.700 0.188 0.000 2.617 165 S HA 0.522 5.031 4.470 0.065 0.000 0.269 165 S C -2.296 172.344 174.600 0.067 0.000 1.292 165 S CA -0.577 57.730 58.200 0.179 0.000 1.010 165 S CB 1.109 64.371 63.200 0.103 0.000 0.944 165 S HN 0.486 nan 8.310 nan 0.000 0.536 166 P HA 0.357 nan 4.420 nan 0.000 0.281 166 P C -1.022 176.346 177.300 0.113 0.000 1.249 166 P CA -0.494 62.498 63.100 -0.180 0.000 0.810 166 P CB 0.691 32.099 31.700 -0.487 0.000 1.008 167 V N -1.734 118.231 119.914 0.086 0.000 2.823 167 V HA 0.647 4.806 4.120 0.065 0.000 0.312 167 V C -2.675 173.303 176.094 -0.194 0.000 1.072 167 V CA -3.020 59.218 62.300 -0.104 0.000 0.937 167 V CB 1.811 33.371 31.823 -0.438 0.000 1.013 167 V HN 0.352 nan 8.190 nan 0.000 0.430 168 P HA 0.256 nan 4.420 nan 0.000 0.280 168 P C 0.368 177.287 177.300 -0.636 0.000 1.386 168 P CA -0.260 62.291 63.100 -0.915 0.000 0.899 168 P CB 1.387 32.407 31.700 -1.134 0.000 1.098 169 K N 3.533 123.560 120.400 -0.622 0.000 2.059 169 K HA -0.227 4.132 4.320 0.065 0.000 0.212 169 K C 1.847 178.152 176.600 -0.492 0.000 1.050 169 K CA 2.507 58.320 56.287 -0.790 0.000 0.927 169 K CB -0.317 31.438 32.500 -1.240 0.000 0.714 169 K HN 0.431 nan 8.250 nan 0.000 0.447 170 S N 0.058 115.517 115.700 -0.401 0.000 2.383 170 S HA -0.136 4.373 4.470 0.065 0.000 0.229 170 S C 2.172 176.668 174.600 -0.174 0.000 1.030 170 S CA 1.048 59.094 58.200 -0.257 0.000 1.002 170 S CB -0.422 62.656 63.200 -0.204 0.000 0.829 170 S HN 0.443 nan 8.310 nan 0.000 0.467 171 A N 1.266 123.997 122.820 -0.148 0.000 1.929 171 A HA 0.197 4.556 4.320 0.065 0.000 0.216 171 A C 2.406 180.027 177.584 0.062 0.000 1.176 171 A CA 1.218 53.324 52.037 0.115 0.000 0.628 171 A CB -0.974 18.142 19.000 0.194 0.000 0.816 171 A HN 0.423 nan 8.150 nan 0.000 0.444 172 V N 0.503 120.221 119.914 -0.327 0.000 2.295 172 V HA -0.273 3.886 4.120 0.065 0.000 0.246 172 V C 2.444 178.464 176.094 -0.124 0.000 1.049 172 V CA 2.332 64.378 62.300 -0.423 0.000 1.024 172 V CB -0.782 30.700 31.823 -0.568 0.000 0.648 172 V HN 0.625 nan 8.190 nan 0.000 0.447 173 E N -0.241 119.876 120.200 -0.138 0.000 2.106 173 E HA -0.256 4.133 4.350 0.065 0.000 0.192 173 E C 2.228 178.753 176.600 -0.125 0.000 0.984 173 E CA 1.211 57.552 56.400 -0.099 0.000 0.806 173 E CB -0.089 29.537 29.700 -0.123 0.000 0.750 173 E HN 0.532 nan 8.360 nan 0.000 0.458 174 K N 0.241 120.517 120.400 -0.206 0.000 2.031 174 K HA -0.071 4.288 4.320 0.065 0.000 0.205 174 K C 1.305 177.600 176.600 -0.508 0.000 1.049 174 K CA 1.061 57.083 56.287 -0.441 0.000 0.939 174 K CB 0.079 32.173 32.500 -0.677 0.000 0.717 174 K HN 0.002 nan 8.250 nan 0.000 0.438 175 F N 0.329 120.320 119.950 0.068 0.000 2.695 175 F HA 0.300 4.866 4.527 0.065 0.000 0.303 175 F C 1.366 177.254 175.800 0.146 0.000 1.091 175 F CA 0.207 58.276 58.000 0.115 0.000 1.300 175 F CB 0.322 39.422 39.000 0.167 0.000 1.071 175 F HN 0.288 nan 8.300 nan 0.000 0.578 176 G N 1.045 109.996 108.800 0.252 0.000 2.596 176 G HA2 -0.390 3.609 3.960 0.065 0.000 0.295 176 G HA3 -0.390 3.609 3.960 0.065 0.000 0.295 176 G C 0.796 175.927 174.900 0.385 0.000 1.240 176 G CA 0.703 45.944 45.100 0.236 0.000 0.985 176 G HN 0.227 nan 8.290 nan 0.000 0.555 177 D N 1.168 121.736 120.400 0.279 0.000 2.309 177 D HA -0.008 4.671 4.640 0.065 0.000 0.212 177 D C 2.142 178.549 176.300 0.179 0.000 0.968 177 D CA 1.184 55.330 54.000 0.242 0.000 0.882 177 D CB -0.014 40.870 40.800 0.139 0.000 0.918 177 D HN 0.486 nan 8.370 nan 0.000 0.503 178 K N 0.655 121.181 120.400 0.209 0.000 2.417 178 K HA 0.020 4.379 4.320 0.065 0.000 0.196 178 K C 1.780 178.461 176.600 0.134 0.000 1.023 178 K CA -0.253 56.107 56.287 0.122 0.000 1.122 178 K CB -0.038 32.539 32.500 0.128 0.000 0.850 178 K HN 0.439 nan 8.250 nan 0.000 0.521 179 W N 2.277 123.653 121.300 0.126 0.000 2.421 179 W HA -0.154 4.544 4.660 0.064 0.000 0.270 179 W C 0.857 177.405 176.519 0.048 0.000 1.233 179 W CA 1.493 58.894 57.345 0.094 0.000 1.226 179 W CB -0.989 28.571 29.460 0.167 0.000 1.121 179 W HN -0.011 nan 8.180 nan 0.000 0.579 180 T N -1.097 113.145 114.554 -0.520 0.000 3.129 180 T HA 0.022 4.411 4.350 0.065 0.000 0.251 180 T C 0.904 175.544 174.700 -0.100 0.000 1.117 180 T CA 0.016 61.802 62.100 -0.524 0.000 1.034 180 T CB -0.112 68.383 68.868 -0.621 0.000 0.968 180 T HN -0.088 nan 8.240 nan 0.000 0.526 181 Q N 1.908 121.669 119.800 -0.066 0.000 2.454 181 Q HA 0.205 4.584 4.340 0.065 0.000 0.247 181 Q C -1.602 174.385 176.000 -0.023 0.000 1.028 181 Q CA -2.124 53.671 55.803 -0.014 0.000 0.910 181 Q CB 0.931 29.623 28.738 -0.076 0.000 1.276 181 Q HN 0.139 nan 8.270 nan 0.000 0.489 182 P HA -0.143 nan 4.420 nan 0.000 0.216 182 P C 0.570 177.853 177.300 -0.029 0.000 1.150 182 P CA 1.897 65.004 63.100 0.011 0.000 0.837 182 P CB 0.140 31.863 31.700 0.038 0.000 0.786 183 A N -0.898 121.884 122.820 -0.065 0.000 2.119 183 A HA -0.105 4.254 4.320 0.065 0.000 0.217 183 A C 1.895 179.378 177.584 -0.168 0.000 1.153 183 A CA 1.317 53.301 52.037 -0.087 0.000 0.692 183 A CB -0.791 18.158 19.000 -0.083 0.000 0.799 183 A HN 0.146 nan 8.150 nan 0.000 0.458 184 N N -0.907 117.635 118.700 -0.263 0.000 2.463 184 N HA 0.156 4.935 4.740 0.065 0.000 0.183 184 N C 0.624 176.074 175.510 -0.101 0.000 1.064 184 N CA -0.174 52.606 53.050 -0.450 0.000 0.879 184 N CB -0.029 37.894 38.487 -0.940 0.000 1.148 184 N HN 0.519 nan 8.380 nan 0.000 0.451 185 I N 1.822 122.391 120.570 -0.001 0.000 2.948 185 I HA -0.082 4.127 4.170 0.065 0.000 0.290 185 I C -0.615 175.616 176.117 0.189 0.000 1.226 185 I CA 0.278 61.676 61.300 0.165 0.000 1.413 185 I CB 0.601 38.641 38.000 0.068 0.000 1.352 185 I HN -0.281 nan 8.210 nan 0.000 0.597 186 V N 5.813 125.913 119.914 0.310 0.000 2.638 186 V HA 0.481 4.640 4.120 0.065 0.000 0.306 186 V C -0.135 176.215 176.094 0.426 0.000 1.052 186 V CA -0.410 62.039 62.300 0.249 0.000 0.885 186 V CB 1.978 33.851 31.823 0.084 0.000 0.999 186 V HN 0.894 nan 8.190 nan 0.000 0.424 187 T N 0.086 114.870 114.554 0.384 0.000 2.916 187 T HA 0.485 4.874 4.350 0.065 0.000 0.292 187 T C 0.074 174.979 174.700 0.341 0.000 1.064 187 T CA -0.608 61.653 62.100 0.268 0.000 1.011 187 T CB 2.109 70.836 68.868 -0.236 0.000 1.152 187 T HN 0.651 nan 8.240 nan 0.000 0.510 188 N N -0.484 118.273 118.700 0.094 0.000 2.160 188 N HA 0.229 5.008 4.740 0.065 0.000 0.226 188 N C 0.559 176.080 175.510 0.019 0.000 1.256 188 N CA -0.319 52.690 53.050 -0.068 0.000 0.890 188 N CB 0.499 38.617 38.487 -0.615 0.000 1.116 188 N HN 0.832 nan 8.380 nan 0.000 0.517 189 G N -0.101 108.636 108.800 -0.105 0.000 2.531 189 G HA2 0.544 4.543 3.960 0.065 0.000 0.281 189 G HA3 0.544 4.543 3.960 0.065 0.000 0.281 189 G C 0.686 175.228 174.900 -0.596 0.000 1.382 189 G CA -0.067 44.872 45.100 -0.269 0.000 1.045 189 G HN 0.202 nan 8.290 nan 0.000 0.533 190 A N -1.755 120.492 122.820 -0.955 0.000 2.168 190 A HA 0.357 4.716 4.320 0.065 0.000 0.215 190 A C 0.288 177.351 177.584 -0.869 0.000 1.152 190 A CA 0.770 52.156 52.037 -1.085 0.000 0.716 190 A CB -0.311 18.084 19.000 -1.008 0.000 0.794 190 A HN 0.450 nan 8.150 nan 0.000 0.465 191 Y N -0.609 119.549 120.300 -0.238 0.000 2.630 191 Y HA 0.540 5.127 4.550 0.061 0.000 0.337 191 Y C 0.241 176.058 175.900 -0.139 0.000 1.051 191 Y CA -1.072 56.945 58.100 -0.138 0.000 1.121 191 Y CB 1.558 39.956 38.460 -0.103 0.000 1.299 191 Y HN 0.168 nan 8.280 nan 0.000 0.498 192 K N 0.370 120.807 120.400 0.062 0.000 2.480 192 K HA 0.668 5.027 4.320 0.065 0.000 0.258 192 K C -1.968 174.637 176.600 0.009 0.000 0.990 192 K CA -1.096 55.188 56.287 -0.005 0.000 0.857 192 K CB 2.178 34.683 32.500 0.008 0.000 1.384 192 K HN 0.495 nan 8.250 nan 0.000 0.446 193 L N 1.972 123.180 121.223 -0.024 0.000 2.319 193 L HA 0.254 4.633 4.340 0.065 0.000 0.280 193 L C 0.988 177.869 176.870 0.018 0.000 1.099 193 L CA 0.491 55.321 54.840 -0.017 0.000 0.828 193 L CB 0.910 42.946 42.059 -0.038 0.000 1.150 193 L HN 0.933 nan 8.230 nan 0.000 0.442 194 K N 3.009 123.427 120.400 0.030 0.000 2.240 194 K HA 0.195 4.554 4.320 0.065 0.000 0.202 194 K C 0.176 176.806 176.600 0.049 0.000 1.053 194 K CA 0.101 56.410 56.287 0.038 0.000 0.973 194 K CB 0.373 32.896 32.500 0.038 0.000 0.924 194 K HN 0.670 nan 8.250 nan 0.000 0.477 195 N N -0.861 117.879 118.700 0.066 0.000 2.396 195 N HA 0.143 4.922 4.740 0.065 0.000 0.275 195 N C -2.307 173.316 175.510 0.189 0.000 1.218 195 N CA -0.431 52.679 53.050 0.101 0.000 0.812 195 N CB 1.773 40.305 38.487 0.075 0.000 1.592 195 N HN 0.079 nan 8.380 nan 0.000 0.480 196 W N 3.601 124.884 121.300 -0.028 0.000 2.740 196 W HA 0.453 5.154 4.660 0.068 0.000 0.316 196 W C -1.922 174.581 176.519 -0.027 0.000 1.020 196 W CA -0.597 56.730 57.345 -0.031 0.000 1.278 196 W CB 0.146 29.577 29.460 -0.048 0.000 1.224 196 W HN 0.076 nan 8.180 nan 0.000 0.393 197 V N 6.809 126.870 119.914 0.245 0.000 2.334 197 V HA 0.233 4.392 4.120 0.065 0.000 0.281 197 V C 0.377 176.517 176.094 0.077 0.000 1.016 197 V CA -1.022 61.308 62.300 0.049 0.000 0.832 197 V CB 1.074 32.922 31.823 0.043 0.000 0.999 197 V HN 0.198 nan 8.190 nan 0.000 0.439 198 V N 5.697 125.557 119.914 -0.090 0.000 2.584 198 V HA -0.028 4.131 4.120 0.065 0.000 0.303 198 V C 1.266 177.385 176.094 0.041 0.000 1.035 198 V CA 0.946 63.230 62.300 -0.026 0.000 1.172 198 V CB -0.820 30.907 31.823 -0.160 0.000 0.896 198 V HN 1.152 nan 8.190 nan 0.000 0.486 199 N N 1.916 120.673 118.700 0.095 0.000 2.741 199 N HA -0.219 4.560 4.740 0.065 0.000 0.251 199 N C 1.004 176.546 175.510 0.053 0.000 1.112 199 N CA 1.144 54.232 53.050 0.063 0.000 0.750 199 N CB -0.438 38.071 38.487 0.036 0.000 1.119 199 N HN 0.914 nan 8.380 nan 0.000 0.561 200 E N -0.103 120.142 120.200 0.074 0.000 3.203 200 E HA 0.179 4.568 4.350 0.065 0.000 0.200 200 E C 0.095 176.734 176.600 0.065 0.000 1.089 200 E CA 0.148 56.581 56.400 0.055 0.000 1.430 200 E CB 0.821 30.546 29.700 0.042 0.000 1.328 200 E HN 0.366 nan 8.360 nan 0.000 0.580 201 R N -0.128 120.434 120.500 0.102 0.000 2.728 201 R HA 0.449 4.828 4.340 0.065 0.000 0.274 201 R C -1.682 174.704 176.300 0.142 0.000 1.032 201 R CA -0.682 55.474 56.100 0.094 0.000 0.866 201 R CB 0.542 30.877 30.300 0.057 0.000 1.263 201 R HN -0.035 nan 8.270 nan 0.000 0.475 202 I N 1.970 122.591 120.570 0.085 0.000 2.418 202 I HA 0.396 4.605 4.170 0.065 0.000 0.287 202 I C -0.812 175.335 176.117 0.049 0.000 1.008 202 I CA -1.220 60.098 61.300 0.031 0.000 1.104 202 I CB 2.285 40.205 38.000 -0.133 0.000 1.264 202 I HN 0.306 nan 8.210 nan 0.000 0.438 203 V N 7.282 127.220 119.914 0.040 0.000 2.448 203 V HA 0.503 4.662 4.120 0.065 0.000 0.295 203 V C -0.090 176.016 176.094 0.020 0.000 1.025 203 V CA -0.551 61.764 62.300 0.025 0.000 0.859 203 V CB 1.862 33.700 31.823 0.025 0.000 0.988 203 V HN 0.474 nan 8.190 nan 0.000 0.431 204 L N 4.803 126.032 121.223 0.010 0.000 2.334 204 L HA 0.764 5.144 4.340 0.065 0.000 0.273 204 L C -0.093 176.836 176.870 0.098 0.000 1.013 204 L CA -0.572 54.288 54.840 0.032 0.000 0.816 204 L CB 2.056 44.105 42.059 -0.016 0.000 1.278 204 L HN 0.819 nan 8.230 nan 0.000 0.431 205 E N 1.642 121.950 120.200 0.179 0.000 2.343 205 E HA 0.450 4.839 4.350 0.065 0.000 0.270 205 E C -0.933 175.811 176.600 0.239 0.000 0.895 205 E CA -1.177 55.345 56.400 0.203 0.000 0.767 205 E CB 2.012 31.770 29.700 0.096 0.000 1.248 205 E HN 0.547 nan 8.360 nan 0.000 0.440 206 R N 1.790 122.369 120.500 0.132 0.000 2.640 206 R HA 0.004 4.383 4.340 0.065 0.000 0.270 206 R C -0.758 175.464 176.300 -0.131 0.000 1.024 206 R CA -0.125 55.860 56.100 -0.192 0.000 1.085 206 R CB 0.281 30.474 30.300 -0.179 0.000 0.963 206 R HN 0.591 nan 8.270 nan 0.000 0.426 207 N N 4.630 123.197 118.700 -0.221 0.000 2.546 207 N HA 0.221 5.000 4.740 0.065 0.000 0.238 207 N C -2.043 173.441 175.510 -0.043 0.000 0.984 207 N CA -2.624 50.370 53.050 -0.092 0.000 0.935 207 N CB 1.586 40.016 38.487 -0.094 0.000 1.122 207 N HN 0.420 nan 8.380 nan 0.000 0.510 208 P HA -0.111 nan 4.420 nan 0.000 0.222 208 P C 0.581 177.903 177.300 0.037 0.000 1.147 208 P CA 1.045 64.150 63.100 0.008 0.000 0.790 208 P CB 0.456 32.163 31.700 0.012 0.000 0.780 209 Q N -1.600 118.239 119.800 0.065 0.000 2.435 209 Q HA -0.048 4.331 4.340 0.065 0.000 0.207 209 Q C 0.558 176.628 176.000 0.116 0.000 0.956 209 Q CA 0.011 55.869 55.803 0.091 0.000 0.917 209 Q CB -0.860 27.949 28.738 0.119 0.000 0.997 209 Q HN 0.359 nan 8.270 nan 0.000 0.497 210 Y N 2.432 122.705 120.300 -0.045 0.000 2.717 210 Y HA -0.180 4.406 4.550 0.061 0.000 0.330 210 Y C 1.338 177.196 175.900 -0.071 0.000 1.217 210 Y CA -0.546 57.499 58.100 -0.091 0.000 1.506 210 Y CB 0.301 38.630 38.460 -0.219 0.000 1.268 210 Y HN 0.240 nan 8.280 nan 0.000 0.561 211 W N 4.202 125.180 121.300 -0.537 0.000 2.325 211 W HA -0.208 4.488 4.660 0.061 0.000 0.299 211 W C 0.295 176.499 176.519 -0.525 0.000 1.215 211 W CA 1.400 58.470 57.345 -0.458 0.000 1.244 211 W CB -0.453 28.790 29.460 -0.362 0.000 1.140 211 W HN 0.533 nan 8.180 nan 0.000 0.523 212 D N 0.771 120.082 120.400 -1.817 0.000 2.395 212 D HA -0.026 4.653 4.640 0.065 0.000 0.226 212 D C 1.473 177.485 176.300 -0.479 0.000 1.146 212 D CA 0.085 53.374 54.000 -1.185 0.000 0.830 212 D CB -0.676 39.119 40.800 -1.676 0.000 0.958 212 D HN 0.052 nan 8.370 nan 0.000 0.501 213 N N 0.341 118.874 118.700 -0.278 0.000 2.192 213 N HA -0.206 4.573 4.740 0.065 0.000 0.188 213 N C 1.645 177.115 175.510 -0.066 0.000 1.013 213 N CA 1.564 54.579 53.050 -0.058 0.000 0.863 213 N CB 0.002 38.471 38.487 -0.030 0.000 0.990 213 N HN 0.153 nan 8.380 nan 0.000 0.430 214 A N -0.005 122.768 122.820 -0.078 0.000 2.070 214 A HA -0.096 4.263 4.320 0.065 0.000 0.220 214 A C 1.917 179.476 177.584 -0.042 0.000 1.159 214 A CA 1.218 53.227 52.037 -0.046 0.000 0.656 214 A CB -0.242 18.738 19.000 -0.034 0.000 0.800 214 A HN 0.360 nan 8.150 nan 0.000 0.453 215 K N -0.493 119.872 120.400 -0.059 0.000 2.393 215 K HA 0.063 4.422 4.320 0.065 0.000 0.193 215 K C -0.248 176.348 176.600 -0.006 0.000 1.026 215 K CA 0.128 56.395 56.287 -0.034 0.000 1.064 215 K CB 0.225 32.696 32.500 -0.048 0.000 0.833 215 K HN 0.296 nan 8.250 nan 0.000 0.521 216 T N 1.002 115.548 114.554 -0.013 0.000 2.851 216 T HA 0.075 4.464 4.350 0.065 0.000 0.298 216 T C 1.299 176.021 174.700 0.037 0.000 0.977 216 T CA -0.224 61.879 62.100 0.006 0.000 1.126 216 T CB 1.786 70.604 68.868 -0.083 0.000 0.916 216 T HN -0.198 nan 8.240 nan 0.000 0.529 217 V N 3.079 123.052 119.914 0.097 0.000 2.690 217 V HA 0.137 4.296 4.120 0.065 0.000 0.240 217 V C 0.971 177.143 176.094 0.130 0.000 1.078 217 V CA 0.227 62.592 62.300 0.108 0.000 1.102 217 V CB 0.042 31.956 31.823 0.151 0.000 0.800 217 V HN 0.704 nan 8.190 nan 0.000 0.479 218 I N 2.743 123.422 120.570 0.182 0.000 2.598 218 I HA 0.067 4.276 4.170 0.065 0.000 0.284 218 I C 1.135 177.393 176.117 0.235 0.000 1.140 218 I CA 0.457 61.868 61.300 0.184 0.000 1.420 218 I CB 0.157 38.256 38.000 0.164 0.000 1.387 218 I HN 0.291 nan 8.210 nan 0.000 0.553 219 N N 4.319 123.115 118.700 0.159 0.000 2.395 219 N HA -0.026 4.753 4.740 0.065 0.000 0.175 219 N C 0.502 176.123 175.510 0.186 0.000 1.029 219 N CA 0.514 53.654 53.050 0.150 0.000 0.897 219 N CB 0.558 39.090 38.487 0.076 0.000 0.991 219 N HN 0.662 nan 8.380 nan 0.000 0.441 220 Q N 0.535 120.407 119.800 0.120 0.000 2.315 220 Q HA 0.454 4.833 4.340 0.065 0.000 0.273 220 Q C -2.032 173.935 176.000 -0.055 0.000 1.053 220 Q CA -0.482 55.355 55.803 0.055 0.000 0.817 220 Q CB 2.599 31.355 28.738 0.030 0.000 1.326 220 Q HN -0.109 nan 8.270 nan 0.000 0.423 221 V N 2.786 122.607 119.914 -0.155 0.000 2.709 221 V HA 0.676 4.835 4.120 0.065 0.000 0.308 221 V C -1.302 174.657 176.094 -0.226 0.000 1.062 221 V CA -0.066 62.074 62.300 -0.267 0.000 0.901 221 V CB 2.375 33.926 31.823 -0.453 0.000 1.003 221 V HN 0.901 nan 8.190 nan 0.000 0.425 222 T N 6.727 121.131 114.554 -0.249 0.000 2.794 222 T HA 0.584 4.973 4.350 0.065 0.000 0.280 222 T C -1.254 173.258 174.700 -0.313 0.000 0.987 222 T CA 0.079 62.075 62.100 -0.172 0.000 0.993 222 T CB 0.904 69.713 68.868 -0.098 0.000 0.939 222 T HN 0.564 nan 8.240 nan 0.000 0.449 223 Y N 2.543 122.780 120.300 -0.106 0.000 2.331 223 Y HA 0.538 5.125 4.550 0.062 0.000 0.338 223 Y C 0.175 176.023 175.900 -0.087 0.000 0.992 223 Y CA -0.892 57.141 58.100 -0.111 0.000 1.121 223 Y CB 0.855 39.224 38.460 -0.151 0.000 1.184 223 Y HN 0.404 nan 8.280 nan 0.000 0.469 224 L N 6.010 127.257 121.223 0.039 0.000 2.352 224 L HA 0.520 4.899 4.340 0.065 0.000 0.269 224 L C -1.993 174.867 176.870 -0.017 0.000 1.034 224 L CA -1.999 52.848 54.840 0.012 0.000 0.806 224 L CB 1.849 43.903 42.059 -0.009 0.000 1.244 224 L HN 0.426 nan 8.230 nan 0.000 0.447 225 P HA 0.281 nan 4.420 nan 0.000 0.253 225 P C -0.403 176.848 177.300 -0.082 0.000 1.863 225 P CA -0.077 62.983 63.100 -0.067 0.000 1.145 225 P CB -0.038 31.657 31.700 -0.009 0.000 1.666 226 I N 0.981 121.502 120.570 -0.082 0.000 2.352 226 I HA 0.069 4.278 4.170 0.065 0.000 0.290 226 I C 1.557 177.619 176.117 -0.093 0.000 1.036 226 I CA 0.064 61.328 61.300 -0.060 0.000 1.336 226 I CB 1.070 39.052 38.000 -0.030 0.000 1.407 226 I HN 0.001 nan 8.210 nan 0.000 0.497 227 S N 2.148 117.805 115.700 -0.072 0.000 2.535 227 S HA 0.028 4.537 4.470 0.065 0.000 0.214 227 S C 0.855 175.432 174.600 -0.039 0.000 0.980 227 S CA -0.426 57.725 58.200 -0.082 0.000 0.907 227 S CB 0.149 63.311 63.200 -0.063 0.000 0.790 227 S HN 0.591 nan 8.310 nan 0.000 0.510 228 S N 1.280 116.967 115.700 -0.021 0.000 2.416 228 S HA 0.276 4.785 4.470 0.065 0.000 0.287 228 S C 0.678 175.272 174.600 -0.010 0.000 1.139 228 S CA -0.525 57.669 58.200 -0.010 0.000 1.058 228 S CB 0.750 63.950 63.200 -0.000 0.000 0.967 228 S HN 0.349 nan 8.310 nan 0.000 0.495 229 E N 3.555 123.746 120.200 -0.016 0.000 2.153 229 E HA -0.083 4.307 4.350 0.065 0.000 0.194 229 E C 1.884 178.480 176.600 -0.006 0.000 0.988 229 E CA 1.021 57.416 56.400 -0.009 0.000 0.811 229 E CB -0.170 29.514 29.700 -0.028 0.000 0.746 229 E HN 0.564 nan 8.360 nan 0.000 0.466 230 V N 0.655 120.564 119.914 -0.007 0.000 2.343 230 V HA -0.266 3.893 4.120 0.065 0.000 0.247 230 V C 2.095 178.193 176.094 0.007 0.000 1.051 230 V CA 2.211 64.511 62.300 -0.000 0.000 1.036 230 V CB -0.634 31.188 31.823 -0.002 0.000 0.654 230 V HN 0.355 nan 8.190 nan 0.000 0.451 231 T N -0.651 113.908 114.554 0.007 0.000 2.867 231 T HA -0.186 4.203 4.350 0.065 0.000 0.268 231 T C 1.755 176.467 174.700 0.020 0.000 1.057 231 T CA 1.570 63.678 62.100 0.012 0.000 1.136 231 T CB -0.340 68.533 68.868 0.008 0.000 0.874 231 T HN 0.532 nan 8.240 nan 0.000 0.466 232 D N 0.993 121.404 120.400 0.017 0.000 2.117 232 D HA -0.074 4.605 4.640 0.065 0.000 0.198 232 D C 2.107 178.435 176.300 0.047 0.000 0.982 232 D CA 0.673 54.690 54.000 0.028 0.000 0.828 232 D CB -0.356 40.458 40.800 0.022 0.000 0.967 232 D HN 0.189 nan 8.370 nan 0.000 0.464 233 V N 1.041 120.969 119.914 0.023 0.000 2.358 233 V HA -0.204 3.955 4.120 0.065 0.000 0.246 233 V C 2.238 178.385 176.094 0.087 0.000 1.047 233 V CA 1.640 63.956 62.300 0.027 0.000 1.035 233 V CB -0.606 31.211 31.823 -0.010 0.000 0.658 233 V HN 0.239 nan 8.190 nan 0.000 0.452 234 N N 0.528 119.262 118.700 0.055 0.000 2.084 234 N HA -0.146 4.633 4.740 0.065 0.000 0.190 234 N C 1.949 177.497 175.510 0.063 0.000 1.030 234 N CA 1.418 54.499 53.050 0.052 0.000 0.849 234 N CB -0.361 38.144 38.487 0.030 0.000 1.012 234 N HN 0.482 nan 8.380 nan 0.000 0.423 235 R N -0.523 120.014 120.500 0.062 0.000 2.148 235 R HA -0.071 4.309 4.340 0.065 0.000 0.223 235 R C 1.945 178.286 176.300 0.069 0.000 1.088 235 R CA 0.486 56.617 56.100 0.051 0.000 0.985 235 R CB -0.333 29.988 30.300 0.036 0.000 0.880 235 R HN 0.343 nan 8.270 nan 0.000 0.451 236 Y N 1.752 122.038 120.300 -0.025 0.000 2.114 236 Y HA -0.189 4.399 4.550 0.063 0.000 0.284 236 Y C 2.114 177.996 175.900 -0.030 0.000 1.143 236 Y CA 1.530 59.606 58.100 -0.040 0.000 1.135 236 Y CB 0.030 38.450 38.460 -0.066 0.000 0.980 236 Y HN -0.179 nan 8.280 nan 0.000 0.499 237 R N -0.129 120.469 120.500 0.162 0.000 2.189 237 R HA -0.090 4.289 4.340 0.065 0.000 0.223 237 R C 2.343 178.639 176.300 -0.007 0.000 1.092 237 R CA 1.180 57.320 56.100 0.067 0.000 0.989 237 R CB -0.386 29.983 30.300 0.115 0.000 0.876 237 R HN 0.492 nan 8.270 nan 0.000 0.457 238 S N -1.140 114.560 115.700 -0.001 0.000 2.527 238 S HA 0.085 4.594 4.470 0.065 0.000 0.222 238 S C 1.432 176.022 174.600 -0.016 0.000 0.985 238 S CA 0.589 58.787 58.200 -0.003 0.000 0.921 238 S CB 0.670 63.873 63.200 0.006 0.000 0.772 238 S HN 0.471 nan 8.310 nan 0.000 0.529 239 G N 1.013 109.781 108.800 -0.053 0.000 2.195 239 G HA2 -0.268 3.731 3.960 0.065 0.000 0.224 239 G HA3 -0.268 3.731 3.960 0.065 0.000 0.224 239 G C 0.576 175.468 174.900 -0.013 0.000 0.990 239 G CA 0.367 45.450 45.100 -0.027 0.000 0.639 239 G HN 0.519 nan 8.290 nan 0.000 0.514 240 E N -0.268 119.920 120.200 -0.020 0.000 2.152 240 E HA 0.150 4.539 4.350 0.065 0.000 0.192 240 E C 0.779 177.373 176.600 -0.009 0.000 0.983 240 E CA 0.417 56.812 56.400 -0.008 0.000 0.818 240 E CB 0.003 29.702 29.700 -0.002 0.000 0.758 240 E HN 0.604 nan 8.360 nan 0.000 0.467 241 I N 1.509 122.067 120.570 -0.020 0.000 2.378 241 I HA 0.087 4.296 4.170 0.065 0.000 0.291 241 I C 0.199 176.296 176.117 -0.034 0.000 0.992 241 I CA -0.617 60.684 61.300 0.003 0.000 1.154 241 I CB 1.731 39.772 38.000 0.068 0.000 1.315 241 I HN -0.064 nan 8.210 nan 0.000 0.448 242 D N 5.718 126.106 120.400 -0.019 0.000 2.213 242 D HA 0.112 4.791 4.640 0.065 0.000 0.205 242 D C 0.300 176.605 176.300 0.008 0.000 0.961 242 D CA 1.399 55.364 54.000 -0.058 0.000 0.853 242 D CB 0.492 41.292 40.800 0.000 0.000 0.967 242 D HN 0.411 nan 8.370 nan 0.000 0.496 243 M N 0.738 120.346 119.600 0.012 0.000 2.213 243 M HA 0.153 4.672 4.480 0.065 0.000 0.286 243 M C -0.165 176.106 176.300 -0.048 0.000 1.008 243 M CA -0.467 54.795 55.300 -0.063 0.000 0.937 243 M CB 2.619 35.099 32.600 -0.200 0.000 1.600 243 M HN -0.214 nan 8.290 nan 0.000 0.450 244 T N -0.557 113.932 114.554 -0.108 0.000 2.726 244 T HA 0.287 4.676 4.350 0.065 0.000 0.294 244 T C -0.200 174.473 174.700 -0.045 0.000 1.013 244 T CA -0.256 61.798 62.100 -0.076 0.000 0.996 244 T CB 0.959 69.728 68.868 -0.165 0.000 1.016 244 T HN 0.487 nan 8.240 nan 0.000 0.529 245 Y N 1.688 121.921 120.300 -0.113 0.000 2.281 245 Y HA 0.288 4.878 4.550 0.067 0.000 0.337 245 Y C 0.806 176.643 175.900 -0.106 0.000 1.304 245 Y CA -1.049 56.989 58.100 -0.103 0.000 1.465 245 Y CB 0.497 38.903 38.460 -0.090 0.000 1.350 245 Y HN 0.810 nan 8.280 nan 0.000 0.575 246 N N 2.508 120.677 118.700 -0.885 0.000 3.228 246 N HA 0.191 4.970 4.740 0.065 0.000 0.289 246 N C -1.871 173.395 175.510 -0.407 0.000 1.419 246 N CA -0.371 52.358 53.050 -0.536 0.000 1.088 246 N CB -0.450 37.750 38.487 -0.479 0.000 1.357 246 N HN 0.391 nan 8.380 nan 0.000 0.504 247 N N 0.776 119.347 118.700 -0.214 0.000 2.430 247 N HA 0.371 5.150 4.740 0.065 0.000 0.290 247 N C -1.029 174.447 175.510 -0.057 0.000 1.063 247 N CA -0.288 52.748 53.050 -0.023 0.000 0.883 247 N CB 1.477 40.024 38.487 0.101 0.000 1.465 247 N HN 0.222 nan 8.380 nan 0.000 0.493 248 M N 2.618 122.152 119.600 -0.110 0.000 2.436 248 M HA 0.485 5.004 4.480 0.065 0.000 0.331 248 M C -2.353 173.878 176.300 -0.115 0.000 1.135 248 M CA -2.029 53.200 55.300 -0.118 0.000 0.987 248 M CB 1.846 34.318 32.600 -0.212 0.000 1.687 248 M HN 0.222 nan 8.290 nan 0.000 0.445 249 P HA 0.241 nan 4.420 nan 0.000 0.281 249 P C 0.638 177.926 177.300 -0.019 0.000 1.252 249 P CA -0.122 62.955 63.100 -0.038 0.000 0.778 249 P CB 1.060 32.754 31.700 -0.011 0.000 0.895 250 I N 2.138 122.676 120.570 -0.053 0.000 2.163 250 I HA -0.311 3.898 4.170 0.065 0.000 0.243 250 I C 2.101 178.218 176.117 -0.001 0.000 1.085 250 I CA 1.753 63.028 61.300 -0.043 0.000 1.347 250 I CB -0.299 37.658 38.000 -0.072 0.000 1.044 250 I HN 0.348 nan 8.210 nan 0.000 0.408 251 E N 0.557 120.752 120.200 -0.007 0.000 2.065 251 E HA -0.239 4.150 4.350 0.065 0.000 0.201 251 E C 2.004 178.611 176.600 0.013 0.000 1.016 251 E CA 1.648 58.047 56.400 -0.001 0.000 0.818 251 E CB -0.217 29.480 29.700 -0.006 0.000 0.749 251 E HN 0.475 nan 8.360 nan 0.000 0.453 252 L N -1.439 119.800 121.223 0.027 0.000 2.537 252 L HA 0.166 4.545 4.340 0.065 0.000 0.224 252 L C 1.885 178.786 176.870 0.050 0.000 1.065 252 L CA -0.218 54.637 54.840 0.025 0.000 0.860 252 L CB -0.206 41.860 42.059 0.011 0.000 1.086 252 L HN 0.055 nan 8.230 nan 0.000 0.482 253 F N 2.149 122.056 119.950 -0.072 0.000 2.037 253 F HA -0.413 4.151 4.527 0.062 0.000 0.296 253 F C 2.648 178.404 175.800 -0.072 0.000 1.132 253 F CA 2.437 60.389 58.000 -0.081 0.000 1.211 253 F CB -0.290 38.657 39.000 -0.088 0.000 0.951 253 F HN 0.016 nan 8.300 nan 0.000 0.503 254 Q N 0.446 120.223 119.800 -0.039 0.000 2.152 254 Q HA -0.256 4.124 4.340 0.065 0.000 0.206 254 Q C 2.313 178.197 176.000 -0.194 0.000 0.985 254 Q CA 2.223 57.929 55.803 -0.162 0.000 0.863 254 Q CB -0.409 28.326 28.738 -0.005 0.000 0.904 254 Q HN 0.520 nan 8.270 nan 0.000 0.422 255 K N -0.002 120.322 120.400 -0.127 0.000 2.032 255 K HA -0.198 4.161 4.320 0.065 0.000 0.209 255 K C 1.797 178.304 176.600 -0.155 0.000 1.048 255 K CA 1.527 57.749 56.287 -0.109 0.000 0.927 255 K CB -0.226 32.236 32.500 -0.064 0.000 0.712 255 K HN 0.277 nan 8.250 nan 0.000 0.441 256 L N 0.664 121.758 121.223 -0.215 0.000 2.056 256 L HA -0.141 4.238 4.340 0.065 0.000 0.207 256 L C 2.635 179.336 176.870 -0.280 0.000 1.078 256 L CA 1.313 56.014 54.840 -0.232 0.000 0.749 256 L CB -0.400 41.511 42.059 -0.247 0.000 0.901 256 L HN 0.135 nan 8.230 nan 0.000 0.433 257 K N 0.123 120.277 120.400 -0.410 0.000 2.103 257 K HA -0.164 4.195 4.320 0.065 0.000 0.207 257 K C 2.224 178.708 176.600 -0.192 0.000 1.048 257 K CA 1.233 57.326 56.287 -0.324 0.000 0.930 257 K CB 0.082 32.364 32.500 -0.364 0.000 0.716 257 K HN 0.202 nan 8.250 nan 0.000 0.444 258 K N 0.500 120.798 120.400 -0.170 0.000 2.001 258 K HA -0.138 4.221 4.320 0.065 0.000 0.208 258 K C 1.982 178.527 176.600 -0.092 0.000 1.048 258 K CA 1.439 57.660 56.287 -0.111 0.000 0.932 258 K CB -0.068 32.376 32.500 -0.093 0.000 0.715 258 K HN 0.291 nan 8.250 nan 0.000 0.437 259 E N 0.496 120.639 120.200 -0.095 0.000 2.122 259 E HA -0.022 4.367 4.350 0.065 0.000 0.190 259 E C 1.008 177.570 176.600 -0.064 0.000 0.977 259 E CA 0.701 57.061 56.400 -0.068 0.000 0.820 259 E CB 0.199 29.865 29.700 -0.056 0.000 0.770 259 E HN 0.358 nan 8.360 nan 0.000 0.462 260 I N -2.606 117.914 120.570 -0.083 0.000 2.948 260 I HA 0.266 4.475 4.170 0.065 0.000 0.308 260 I C -2.320 173.743 176.117 -0.091 0.000 1.478 260 I CA -1.735 59.524 61.300 -0.069 0.000 0.843 260 I CB 1.206 39.180 38.000 -0.044 0.000 2.100 260 I HN -0.226 nan 8.210 nan 0.000 0.625 261 P HA -0.175 nan 4.420 nan 0.000 0.216 261 P C 0.808 178.061 177.300 -0.077 0.000 1.153 261 P CA 1.574 64.618 63.100 -0.093 0.000 0.858 261 P CB 0.030 31.685 31.700 -0.074 0.000 0.789 262 N N -0.077 118.586 118.700 -0.062 0.000 2.573 262 N HA -0.088 4.691 4.740 0.065 0.000 0.187 262 N C 1.379 176.849 175.510 -0.068 0.000 1.107 262 N CA 0.774 53.791 53.050 -0.055 0.000 0.918 262 N CB -0.287 38.173 38.487 -0.045 0.000 0.966 262 N HN 0.469 nan 8.380 nan 0.000 0.448 263 E N -0.309 119.843 120.200 -0.081 0.000 2.460 263 E HA 0.117 4.507 4.350 0.065 0.000 0.200 263 E C -0.235 176.288 176.600 -0.128 0.000 1.011 263 E CA -0.019 56.325 56.400 -0.094 0.000 0.912 263 E CB 0.945 30.613 29.700 -0.053 0.000 0.953 263 E HN -0.033 nan 8.360 nan 0.000 0.494 264 V N 3.419 123.261 119.914 -0.119 0.000 2.385 264 V HA 0.181 4.340 4.120 0.065 0.000 0.269 264 V C 0.088 176.148 176.094 -0.057 0.000 1.043 264 V CA -0.435 61.795 62.300 -0.116 0.000 0.906 264 V CB 0.760 32.492 31.823 -0.152 0.000 0.995 264 V HN 0.110 nan 8.190 nan 0.000 0.467 265 R N 4.034 124.514 120.500 -0.032 0.000 2.393 265 R HA 0.678 5.057 4.340 0.065 0.000 0.310 265 R C -1.143 175.176 176.300 0.031 0.000 0.968 265 R CA -0.617 55.497 56.100 0.023 0.000 0.867 265 R CB 1.876 32.248 30.300 0.119 0.000 1.124 265 R HN 0.444 nan 8.270 nan 0.000 0.450 266 V N 3.799 123.729 119.914 0.026 0.000 2.447 266 V HA 0.353 4.512 4.120 0.065 0.000 0.292 266 V C -0.510 175.584 176.094 0.000 0.000 1.021 266 V CA -0.711 61.607 62.300 0.030 0.000 0.850 266 V CB 1.904 33.767 31.823 0.067 0.000 1.005 266 V HN 0.682 nan 8.190 nan 0.000 0.426 267 D N 4.542 124.931 120.400 -0.018 0.000 2.552 267 D HA 0.473 5.152 4.640 0.065 0.000 0.239 267 D C -2.885 173.411 176.300 -0.008 0.000 1.139 267 D CA -1.471 52.508 54.000 -0.035 0.000 0.914 267 D CB 3.044 43.800 40.800 -0.073 0.000 1.461 267 D HN 0.190 nan 8.370 nan 0.000 0.462 268 P HA 0.048 nan 4.420 nan 0.000 0.267 268 P C -0.989 176.423 177.300 0.186 0.000 1.200 268 P CA 0.251 63.356 63.100 0.009 0.000 0.772 268 P CB 0.264 31.911 31.700 -0.088 0.000 0.855 269 Y N 1.961 122.344 120.300 0.138 0.000 2.433 269 Y HA 0.350 4.939 4.550 0.066 0.000 0.337 269 Y C -0.970 175.096 175.900 0.276 0.000 1.026 269 Y CA -1.356 56.840 58.100 0.160 0.000 1.037 269 Y CB 1.352 39.891 38.460 0.132 0.000 1.245 269 Y HN 0.143 nan 8.280 nan 0.000 0.443 270 L N 6.166 127.508 121.223 0.198 0.000 2.466 270 L HA 0.373 4.752 4.340 0.065 0.000 0.248 270 L C -0.926 175.911 176.870 -0.055 0.000 1.240 270 L CA 0.116 54.985 54.840 0.048 0.000 1.180 270 L CB -0.573 41.505 42.059 0.033 0.000 1.413 270 L HN 0.547 nan 8.230 nan 0.000 0.406 271 c N -0.266 118.292 118.600 -0.070 0.000 2.994 271 c HA 0.701 5.310 4.570 0.065 0.000 0.305 271 c C 0.209 174.493 174.090 0.324 0.000 1.251 271 c CA -0.690 55.594 56.329 -0.075 0.000 1.478 271 c CB 2.295 44.306 42.510 -0.831 0.000 1.922 271 c HN 0.492 nan 8.230 nan 0.000 0.472 272 T N 1.049 115.886 114.554 0.471 0.000 2.848 272 T HA 0.434 4.823 4.350 0.065 0.000 0.285 272 T C -1.387 173.661 174.700 0.580 0.000 0.995 272 T CA -0.226 62.178 62.100 0.506 0.000 0.970 272 T CB 0.957 70.066 68.868 0.402 0.000 0.976 272 T HN 0.540 nan 8.240 nan 0.000 0.441 273 Y N 4.639 124.979 120.300 0.068 0.000 2.327 273 Y HA 0.556 5.144 4.550 0.064 0.000 0.336 273 Y C -0.695 175.113 175.900 -0.153 0.000 1.035 273 Y CA -0.642 57.286 58.100 -0.286 0.000 1.165 273 Y CB 0.382 38.030 38.460 -1.354 0.000 1.181 273 Y HN 0.712 nan 8.280 nan 0.000 0.494 274 Y N 2.509 122.656 120.300 -0.255 0.000 2.670 274 Y HA 0.586 5.174 4.550 0.064 0.000 0.334 274 Y C -2.396 173.264 175.900 -0.400 0.000 1.185 274 Y CA -2.289 55.702 58.100 -0.181 0.000 1.053 274 Y CB 0.666 39.102 38.460 -0.041 0.000 1.298 274 Y HN 0.389 nan 8.280 nan 0.000 0.459 275 Y N 1.357 121.763 120.300 0.176 0.000 2.341 275 Y HA 0.335 4.924 4.550 0.066 0.000 0.340 275 Y C 0.246 176.229 175.900 0.140 0.000 0.997 275 Y CA -0.672 57.493 58.100 0.109 0.000 1.149 275 Y CB 1.422 40.042 38.460 0.267 0.000 1.171 275 Y HN 0.677 nan 8.280 nan 0.000 0.494 276 E N 4.374 124.630 120.200 0.092 0.000 2.229 276 E HA 0.378 4.767 4.350 0.065 0.000 0.283 276 E C -1.080 175.627 176.600 0.179 0.000 1.030 276 E CA -0.352 56.128 56.400 0.133 0.000 0.836 276 E CB 0.644 30.321 29.700 -0.038 0.000 1.068 276 E HN 0.625 nan 8.360 nan 0.000 0.401 277 I N 4.099 124.723 120.570 0.089 0.000 2.392 277 I HA 0.100 4.309 4.170 0.065 0.000 0.295 277 I C 0.281 176.351 176.117 -0.079 0.000 0.985 277 I CA -0.836 60.418 61.300 -0.077 0.000 1.221 277 I CB 1.242 39.168 38.000 -0.124 0.000 1.366 277 I HN 0.505 nan 8.210 nan 0.000 0.467 278 N N 5.839 124.331 118.700 -0.347 0.000 2.406 278 N HA 0.042 4.821 4.740 0.065 0.000 0.269 278 N C 0.536 175.935 175.510 -0.185 0.000 1.210 278 N CA 0.449 53.226 53.050 -0.455 0.000 0.966 278 N CB 0.065 37.911 38.487 -1.067 0.000 1.293 278 N HN 0.522 nan 8.380 nan 0.000 0.491 279 N N 1.995 120.677 118.700 -0.030 0.000 2.459 279 N HA -0.160 4.619 4.740 0.065 0.000 0.181 279 N C 0.704 176.220 175.510 0.010 0.000 1.046 279 N CA 0.625 53.693 53.050 0.029 0.000 0.904 279 N CB 0.290 38.836 38.487 0.099 0.000 0.964 279 N HN 0.752 nan 8.380 nan 0.000 0.444 280 Q N 0.738 120.518 119.800 -0.034 0.000 2.319 280 Q HA 0.148 4.527 4.340 0.065 0.000 0.202 280 Q C 0.228 176.185 176.000 -0.071 0.000 0.896 280 Q CA 0.158 55.931 55.803 -0.051 0.000 0.942 280 Q CB 0.215 28.920 28.738 -0.055 0.000 1.083 280 Q HN -0.023 nan 8.270 nan 0.000 0.510 281 K N 1.408 121.766 120.400 -0.070 0.000 2.240 281 K HA 0.540 4.899 4.320 0.065 0.000 0.271 281 K C -0.840 175.792 176.600 0.054 0.000 1.018 281 K CA -0.426 55.840 56.287 -0.035 0.000 0.874 281 K CB 1.201 33.649 32.500 -0.087 0.000 1.098 281 K HN 0.233 nan 8.250 nan 0.000 0.458 282 A N 4.918 127.733 122.820 -0.008 0.000 2.462 282 A HA 0.226 4.585 4.320 0.065 0.000 0.243 282 A C -1.717 175.796 177.584 -0.119 0.000 1.076 282 A CA -0.994 51.005 52.037 -0.063 0.000 0.773 282 A CB -0.063 18.909 19.000 -0.048 0.000 1.010 282 A HN 0.770 nan 8.150 nan 0.000 0.493 283 P HA 0.155 nan 4.420 nan 0.000 0.258 283 P C 0.024 176.990 177.300 -0.556 0.000 1.416 283 P CA 0.211 63.091 63.100 -0.367 0.000 0.927 283 P CB -0.086 31.449 31.700 -0.275 0.000 1.444 284 F N 1.541 121.401 119.950 -0.151 0.000 2.802 284 F HA 0.003 4.569 4.527 0.066 0.000 0.300 284 F C 1.872 177.599 175.800 -0.121 0.000 1.168 284 F CA 0.392 58.283 58.000 -0.182 0.000 1.433 284 F CB -0.837 38.023 39.000 -0.234 0.000 1.115 284 F HN 0.058 nan 8.300 nan 0.000 0.582 285 N N -0.751 117.951 118.700 0.002 0.000 2.461 285 N HA -0.090 4.689 4.740 0.065 0.000 0.188 285 N C -0.225 175.273 175.510 -0.019 0.000 1.134 285 N CA 0.333 53.382 53.050 -0.002 0.000 0.878 285 N CB -0.375 38.103 38.487 -0.014 0.000 0.972 285 N HN 0.122 nan 8.380 nan 0.000 0.456 286 D N 0.565 120.938 120.400 -0.046 0.000 2.274 286 D HA 0.050 4.729 4.640 0.065 0.000 0.239 286 D C 0.887 177.167 176.300 -0.032 0.000 1.104 286 D CA -0.517 53.460 54.000 -0.038 0.000 0.840 286 D CB 2.306 43.078 40.800 -0.047 0.000 1.100 286 D HN -0.171 nan 8.370 nan 0.000 0.477 287 V N 5.899 125.806 119.914 -0.012 0.000 2.469 287 V HA -0.231 3.928 4.120 0.065 0.000 0.251 287 V C 2.130 178.209 176.094 -0.024 0.000 1.064 287 V CA 1.787 64.082 62.300 -0.009 0.000 1.066 287 V CB -0.207 31.622 31.823 0.010 0.000 0.667 287 V HN 0.530 nan 8.190 nan 0.000 0.461 288 R N -0.751 119.736 120.500 -0.021 0.000 2.092 288 R HA -0.087 4.292 4.340 0.065 0.000 0.231 288 R C 2.143 178.411 176.300 -0.053 0.000 1.119 288 R CA 1.548 57.635 56.100 -0.021 0.000 0.970 288 R CB -0.588 29.712 30.300 -0.000 0.000 0.864 288 R HN 0.494 nan 8.270 nan 0.000 0.440 289 V N 1.312 121.175 119.914 -0.084 0.000 2.307 289 V HA -0.217 3.942 4.120 0.065 0.000 0.245 289 V C 2.341 178.340 176.094 -0.158 0.000 1.045 289 V CA 1.673 63.871 62.300 -0.170 0.000 1.024 289 V CB -0.512 31.136 31.823 -0.292 0.000 0.651 289 V HN 0.291 nan 8.190 nan 0.000 0.449 290 R N -0.060 120.383 120.500 -0.096 0.000 2.081 290 R HA -0.143 4.236 4.340 0.065 0.000 0.235 290 R C 2.385 178.622 176.300 -0.105 0.000 1.131 290 R CA 1.938 57.991 56.100 -0.078 0.000 0.960 290 R CB -0.875 29.403 30.300 -0.036 0.000 0.856 290 R HN 0.488 nan 8.270 nan 0.000 0.436 291 T N 1.066 115.560 114.554 -0.100 0.000 2.788 291 T HA -0.123 4.266 4.350 0.065 0.000 0.268 291 T C 1.976 176.603 174.700 -0.122 0.000 1.044 291 T CA 1.387 63.412 62.100 -0.125 0.000 1.139 291 T CB -0.207 68.611 68.868 -0.083 0.000 0.867 291 T HN 0.390 nan 8.240 nan 0.000 0.454 292 A N 1.297 124.059 122.820 -0.098 0.000 1.902 292 A HA 0.013 4.372 4.320 0.065 0.000 0.217 292 A C 2.287 179.812 177.584 -0.098 0.000 1.181 292 A CA 1.195 53.184 52.037 -0.080 0.000 0.623 292 A CB -0.826 18.119 19.000 -0.092 0.000 0.818 292 A HN 0.480 nan 8.150 nan 0.000 0.443 293 L N -0.654 120.455 121.223 -0.189 0.000 2.083 293 L HA -0.191 4.188 4.340 0.065 0.000 0.209 293 L C 2.619 179.566 176.870 0.129 0.000 1.083 293 L CA 1.887 56.585 54.840 -0.236 0.000 0.752 293 L CB -0.442 41.312 42.059 -0.508 0.000 0.899 293 L HN 0.459 nan 8.230 nan 0.000 0.433 294 K N 0.750 121.148 120.400 -0.003 0.000 2.026 294 K HA -0.175 4.185 4.320 0.065 0.000 0.208 294 K C 2.156 178.686 176.600 -0.117 0.000 1.048 294 K CA 1.382 57.635 56.287 -0.057 0.000 0.929 294 K CB -0.077 32.268 32.500 -0.257 0.000 0.713 294 K HN 0.222 nan 8.250 nan 0.000 0.439 295 L N 0.288 121.416 121.223 -0.159 0.000 2.056 295 L HA -0.100 4.279 4.340 0.065 0.000 0.207 295 L C 2.520 179.459 176.870 0.115 0.000 1.078 295 L CA 1.133 55.928 54.840 -0.074 0.000 0.749 295 L CB -0.449 41.603 42.059 -0.012 0.000 0.901 295 L HN 0.268 nan 8.230 nan 0.000 0.433 296 A N -0.322 122.606 122.820 0.179 0.000 2.168 296 A HA -0.015 4.344 4.320 0.065 0.000 0.215 296 A C 1.181 178.954 177.584 0.315 0.000 1.152 296 A CA 0.131 52.323 52.037 0.259 0.000 0.716 296 A CB -0.439 18.729 19.000 0.280 0.000 0.794 296 A HN 0.295 nan 8.150 nan 0.000 0.465 297 L N 0.913 122.341 121.223 0.342 0.000 2.418 297 L HA 0.128 4.507 4.340 0.065 0.000 0.274 297 L C -0.490 176.450 176.870 0.117 0.000 1.135 297 L CA -0.348 54.574 54.840 0.135 0.000 0.870 297 L CB 0.507 42.653 42.059 0.145 0.000 1.154 297 L HN 0.118 nan 8.230 nan 0.000 0.462 298 D N 4.753 125.186 120.400 0.055 0.000 2.411 298 D HA 0.120 4.799 4.640 0.065 0.000 0.225 298 D C 1.011 177.347 176.300 0.060 0.000 1.156 298 D CA -0.132 53.910 54.000 0.070 0.000 0.874 298 D CB 0.873 41.699 40.800 0.043 0.000 1.034 298 D HN 0.542 nan 8.370 nan 0.000 0.502 299 R N 2.095 122.662 120.500 0.111 0.000 2.115 299 R HA -0.060 4.319 4.340 0.065 0.000 0.230 299 R C 1.314 177.652 176.300 0.062 0.000 1.111 299 R CA 0.794 56.963 56.100 0.115 0.000 0.976 299 R CB 0.289 30.716 30.300 0.213 0.000 0.870 299 R HN 0.452 nan 8.270 nan 0.000 0.445 300 D N 0.807 121.231 120.400 0.041 0.000 2.117 300 D HA -0.153 4.527 4.640 0.065 0.000 0.197 300 D C 1.918 178.216 176.300 -0.004 0.000 0.987 300 D CA 1.239 55.246 54.000 0.013 0.000 0.829 300 D CB -0.039 40.761 40.800 0.000 0.000 0.961 300 D HN 0.219 nan 8.370 nan 0.000 0.460 301 I N 0.889 121.457 120.570 -0.004 0.000 2.142 301 I HA -0.251 3.958 4.170 0.065 0.000 0.240 301 I C 2.515 178.610 176.117 -0.038 0.000 1.078 301 I CA 0.858 62.146 61.300 -0.020 0.000 1.343 301 I CB -0.181 37.807 38.000 -0.019 0.000 1.046 301 I HN -0.060 nan 8.210 nan 0.000 0.405 302 I N -0.085 120.464 120.570 -0.035 0.000 2.142 302 I HA -0.250 3.959 4.170 0.065 0.000 0.240 302 I C 2.458 178.516 176.117 -0.099 0.000 1.078 302 I CA 1.300 62.565 61.300 -0.058 0.000 1.343 302 I CB -0.358 37.624 38.000 -0.029 0.000 1.046 302 I HN 0.011 nan 8.210 nan 0.000 0.405 303 V N 1.286 121.152 119.914 -0.080 0.000 2.283 303 V HA -0.201 3.958 4.120 0.065 0.000 0.243 303 V C 1.978 177.989 176.094 -0.138 0.000 1.039 303 V CA 1.972 64.182 62.300 -0.151 0.000 1.016 303 V CB -0.804 30.976 31.823 -0.071 0.000 0.650 303 V HN 0.450 nan 8.190 nan 0.000 0.449 304 N N -0.028 118.628 118.700 -0.074 0.000 2.368 304 N HA -0.028 4.752 4.740 0.065 0.000 0.176 304 N C 1.698 177.177 175.510 -0.053 0.000 1.021 304 N CA 0.757 53.773 53.050 -0.056 0.000 0.888 304 N CB -0.094 38.377 38.487 -0.027 0.000 0.995 304 N HN 0.377 nan 8.380 nan 0.000 0.437 305 K N 0.463 120.832 120.400 -0.052 0.000 2.102 305 K HA 0.218 4.577 4.320 0.065 0.000 0.206 305 K C 2.111 178.676 176.600 -0.057 0.000 1.031 305 K CA 0.294 56.554 56.287 -0.045 0.000 0.962 305 K CB -0.739 31.741 32.500 -0.033 0.000 0.811 305 K HN -0.155 nan 8.250 nan 0.000 0.453 306 V N 1.526 121.397 119.914 -0.071 0.000 2.307 306 V HA -0.177 3.982 4.120 0.065 0.000 0.245 306 V C 2.319 178.348 176.094 -0.108 0.000 1.045 306 V CA 1.785 64.037 62.300 -0.081 0.000 1.024 306 V CB -0.256 31.517 31.823 -0.083 0.000 0.651 306 V HN 0.284 nan 8.190 nan 0.000 0.449 307 K N -0.183 120.122 120.400 -0.158 0.000 2.121 307 K HA -0.023 4.336 4.320 0.065 0.000 0.203 307 K C 1.025 177.509 176.600 -0.194 0.000 1.041 307 K CA 0.832 56.987 56.287 -0.219 0.000 0.969 307 K CB 0.058 32.342 32.500 -0.360 0.000 0.799 307 K HN 0.401 nan 8.250 nan 0.000 0.456 308 N N 1.519 120.110 118.700 -0.183 0.000 2.714 308 N HA -0.188 4.591 4.740 0.065 0.000 0.252 308 N C -0.755 174.694 175.510 -0.102 0.000 1.014 308 N CA 0.813 53.794 53.050 -0.116 0.000 0.735 308 N CB -0.999 37.459 38.487 -0.048 0.000 0.924 308 N HN 0.475 nan 8.380 nan 0.000 0.540 309 Q N -1.015 118.634 119.800 -0.251 0.000 2.179 309 Q HA 0.340 4.720 4.340 0.065 0.000 0.213 309 Q C 1.316 177.187 176.000 -0.214 0.000 0.833 309 Q CA 0.327 55.911 55.803 -0.365 0.000 0.990 309 Q CB 0.513 28.748 28.738 -0.837 0.000 1.132 309 Q HN 0.548 nan 8.270 nan 0.000 0.493 310 G N 0.887 109.608 108.800 -0.132 0.000 2.184 310 G HA2 -0.158 3.841 3.960 0.065 0.000 0.206 310 G HA3 -0.158 3.841 3.960 0.065 0.000 0.206 310 G C -0.252 174.608 174.900 -0.067 0.000 0.995 310 G CA -0.390 44.675 45.100 -0.060 0.000 0.651 310 G HN 0.289 nan 8.290 nan 0.000 0.511 311 D N 0.736 121.034 120.400 -0.170 0.000 2.357 311 D HA 0.445 5.124 4.640 0.065 0.000 0.242 311 D C 0.483 176.782 176.300 -0.001 0.000 1.153 311 D CA 0.117 54.043 54.000 -0.123 0.000 0.918 311 D CB 1.215 41.681 40.800 -0.556 0.000 1.181 311 D HN 0.025 nan 8.370 nan 0.000 0.435 312 L N 1.978 123.302 121.223 0.168 0.000 2.307 312 L HA 0.318 4.697 4.340 0.065 0.000 0.284 312 L C -2.274 174.716 176.870 0.200 0.000 1.023 312 L CA -2.147 52.834 54.840 0.235 0.000 0.810 312 L CB 0.829 43.127 42.059 0.398 0.000 1.231 312 L HN -0.008 nan 8.230 nan 0.000 0.423 313 P HA 0.091 nan 4.420 nan 0.000 0.262 313 P C -0.575 176.791 177.300 0.110 0.000 1.182 313 P CA -0.012 63.225 63.100 0.230 0.000 0.761 313 P CB 0.612 32.522 31.700 0.351 0.000 0.795 314 A N 3.393 126.111 122.820 -0.170 0.000 2.306 314 A HA 0.588 4.947 4.320 0.065 0.000 0.330 314 A C -0.279 177.170 177.584 -0.225 0.000 1.146 314 A CA -0.431 51.209 52.037 -0.662 0.000 0.827 314 A CB 0.373 18.792 19.000 -0.968 0.000 1.178 314 A HN 0.679 nan 8.150 nan 0.000 0.490 315 Y N -0.324 119.805 120.300 -0.284 0.000 2.610 315 Y HA 0.461 5.050 4.550 0.066 0.000 0.254 315 Y C 0.292 176.158 175.900 -0.057 0.000 1.110 315 Y CA -0.087 57.820 58.100 -0.321 0.000 1.238 315 Y CB -0.440 37.337 38.460 -1.138 0.000 1.322 315 Y HN 0.667 nan 8.280 nan 0.000 0.547 316 S N -1.751 113.836 115.700 -0.189 0.000 2.685 316 S HA 0.363 4.872 4.470 0.065 0.000 0.282 316 S C -0.385 174.202 174.600 -0.021 0.000 1.159 316 S CA -0.532 57.621 58.200 -0.078 0.000 0.833 316 S CB 1.548 64.619 63.200 -0.215 0.000 1.151 316 S HN 0.100 nan 8.310 nan 0.000 0.485 317 Y N 1.961 122.140 120.300 -0.201 0.000 2.190 317 Y HA 0.296 4.886 4.550 0.067 0.000 0.290 317 Y C 1.108 176.787 175.900 -0.369 0.000 1.115 317 Y CA 1.116 59.069 58.100 -0.246 0.000 1.107 317 Y CB -0.912 37.395 38.460 -0.256 0.000 1.033 317 Y HN 0.726 nan 8.280 nan 0.000 0.502 318 T N 5.338 119.559 114.554 -0.554 0.000 2.902 318 T HA 0.125 4.514 4.350 0.065 0.000 0.301 318 T C -2.600 171.535 174.700 -0.942 0.000 1.012 318 T CA -0.869 60.570 62.100 -1.102 0.000 1.151 318 T CB 0.610 69.082 68.868 -0.661 0.000 0.946 318 T HN 0.103 nan 8.240 nan 0.000 0.542 319 P HA 0.118 nan 4.420 nan 0.000 0.267 319 P C -1.734 174.890 177.300 -1.127 0.000 1.205 319 P CA -1.492 60.819 63.100 -1.315 0.000 0.765 319 P CB 0.131 30.971 31.700 -1.434 0.000 0.828 320 P HA -0.136 nan 4.420 nan 0.000 0.228 320 P C 0.438 177.544 177.300 -0.323 0.000 1.151 320 P CA 1.457 64.250 63.100 -0.512 0.000 0.770 320 P CB -0.417 31.098 31.700 -0.308 0.000 0.786 321 Y N -2.821 117.289 120.300 -0.316 0.000 2.485 321 Y HA 0.411 4.999 4.550 0.064 0.000 0.260 321 Y C 0.536 176.340 175.900 -0.160 0.000 1.173 321 Y CA -0.964 57.024 58.100 -0.186 0.000 1.252 321 Y CB -1.522 36.851 38.460 -0.146 0.000 1.123 321 Y HN -0.338 nan 8.280 nan 0.000 0.524 322 T N 2.375 116.702 114.554 -0.377 0.000 2.940 322 T HA -0.093 4.296 4.350 0.065 0.000 0.309 322 T C -0.126 174.495 174.700 -0.132 0.000 1.056 322 T CA -0.095 61.845 62.100 -0.268 0.000 1.137 322 T CB 0.276 68.910 68.868 -0.390 0.000 0.976 322 T HN 0.276 nan 8.240 nan 0.000 0.547 323 D N 1.305 121.666 120.400 -0.065 0.000 2.426 323 D HA 0.187 4.866 4.640 0.065 0.000 0.261 323 D C 1.279 177.560 176.300 -0.032 0.000 1.245 323 D CA 1.429 55.419 54.000 -0.018 0.000 0.917 323 D CB -0.209 40.600 40.800 0.014 0.000 1.123 323 D HN 0.867 nan 8.370 nan 0.000 0.508 324 G N 2.484 111.283 108.800 -0.002 0.000 2.195 324 G HA2 -0.116 3.884 3.960 0.065 0.000 0.224 324 G HA3 -0.116 3.884 3.960 0.065 0.000 0.224 324 G C 0.332 175.257 174.900 0.042 0.000 0.990 324 G CA 0.158 45.283 45.100 0.041 0.000 0.639 324 G HN 0.890 nan 8.290 nan 0.000 0.514 325 A N 0.199 122.994 122.820 -0.042 0.000 2.328 325 A HA 0.759 5.118 4.320 0.065 0.000 0.284 325 A C 0.314 177.881 177.584 -0.027 0.000 1.160 325 A CA 0.437 52.437 52.037 -0.062 0.000 0.818 325 A CB 0.727 19.613 19.000 -0.190 0.000 1.087 325 A HN 0.483 nan 8.150 nan 0.000 0.504 326 K N 3.739 124.141 120.400 0.002 0.000 2.827 326 K HA 0.418 4.777 4.320 0.065 0.000 0.186 326 K C -1.300 175.307 176.600 0.011 0.000 1.093 326 K CA -0.140 56.151 56.287 0.006 0.000 0.993 326 K CB 0.293 32.802 32.500 0.015 0.000 1.199 326 K HN 0.762 nan 8.250 nan 0.000 0.598 327 L N 2.367 123.595 121.223 0.009 0.000 2.375 327 L HA 0.434 4.813 4.340 0.065 0.000 0.271 327 L C 0.115 177.008 176.870 0.037 0.000 1.107 327 L CA -1.220 53.640 54.840 0.035 0.000 0.806 327 L CB 1.600 43.690 42.059 0.052 0.000 1.146 327 L HN 0.074 nan 8.230 nan 0.000 0.447 328 V N 1.737 121.664 119.914 0.022 0.000 2.432 328 V HA 0.117 4.276 4.120 0.065 0.000 0.275 328 V C 0.320 176.349 176.094 -0.109 0.000 1.043 328 V CA -0.541 61.738 62.300 -0.035 0.000 0.925 328 V CB 1.237 33.046 31.823 -0.024 0.000 0.985 328 V HN 0.702 nan 8.190 nan 0.000 0.466 329 E N 7.087 127.125 120.200 -0.269 0.000 2.324 329 E HA 0.188 4.577 4.350 0.065 0.000 0.271 329 E C -2.135 174.197 176.600 -0.447 0.000 1.028 329 E CA -1.471 54.559 56.400 -0.616 0.000 0.890 329 E CB 0.860 30.172 29.700 -0.648 0.000 1.004 329 E HN 0.508 nan 8.360 nan 0.000 0.431 330 P HA -0.001 nan 4.420 nan 0.000 0.272 330 P C 0.106 177.076 177.300 -0.551 0.000 1.223 330 P CA -0.120 62.703 63.100 -0.462 0.000 0.784 330 P CB 0.967 32.368 31.700 -0.499 0.000 0.923 331 E N 1.635 121.618 120.200 -0.362 0.000 2.153 331 E HA -0.123 4.266 4.350 0.065 0.000 0.194 331 E C 1.855 178.016 176.600 -0.731 0.000 0.988 331 E CA 1.240 57.438 56.400 -0.337 0.000 0.811 331 E CB -0.404 29.248 29.700 -0.080 0.000 0.746 331 E HN 0.697 nan 8.360 nan 0.000 0.466 332 W N -0.323 120.424 121.300 -0.921 0.000 2.392 332 W HA -0.145 4.554 4.660 0.065 0.000 0.279 332 W C 1.657 177.846 176.519 -0.551 0.000 1.225 332 W CA 0.166 56.671 57.345 -1.400 0.000 1.233 332 W CB -1.199 27.722 29.460 -0.899 0.000 1.122 332 W HN -0.066 nan 8.180 nan 0.000 0.561 333 F N 2.913 122.269 119.950 -0.989 0.000 2.325 333 F HA -0.028 4.538 4.527 0.065 0.000 0.299 333 F C 2.118 177.742 175.800 -0.294 0.000 1.090 333 F CA 1.622 59.188 58.000 -0.724 0.000 1.392 333 F CB -0.203 38.184 39.000 -1.022 0.000 1.053 333 F HN -0.232 nan 8.300 nan 0.000 0.521 334 K N -1.014 119.247 120.400 -0.231 0.000 2.400 334 K HA -0.058 4.301 4.320 0.065 0.000 0.194 334 K C 0.288 176.933 176.600 0.075 0.000 1.033 334 K CA 0.003 56.223 56.287 -0.111 0.000 1.021 334 K CB -0.150 32.319 32.500 -0.052 0.000 0.808 334 K HN 0.060 nan 8.250 nan 0.000 0.505 335 W N 2.312 123.618 121.300 0.011 0.000 1.975 335 W HA 0.064 4.764 4.660 0.066 0.000 0.359 335 W C 1.198 177.726 176.519 0.013 0.000 1.363 335 W CA -1.302 56.067 57.345 0.041 0.000 1.376 335 W CB -0.404 29.120 29.460 0.106 0.000 1.231 335 W HN -0.063 nan 8.180 nan 0.000 0.641 336 S N -0.021 115.843 115.700 0.274 0.000 2.645 336 S HA 0.081 4.590 4.470 0.065 0.000 0.266 336 S C 0.732 175.442 174.600 0.183 0.000 1.258 336 S CA -0.394 57.895 58.200 0.149 0.000 0.990 336 S CB 1.360 64.610 63.200 0.084 0.000 0.967 336 S HN 0.383 nan 8.310 nan 0.000 0.556 337 Q N 0.629 120.506 119.800 0.128 0.000 2.167 337 Q HA -0.134 4.245 4.340 0.065 0.000 0.202 337 Q C 2.267 178.345 176.000 0.131 0.000 0.970 337 Q CA 2.152 58.039 55.803 0.141 0.000 0.855 337 Q CB -0.680 28.117 28.738 0.097 0.000 0.911 337 Q HN 0.951 nan 8.270 nan 0.000 0.438 338 Q N 0.137 119.992 119.800 0.090 0.000 2.084 338 Q HA -0.188 4.191 4.340 0.065 0.000 0.202 338 Q C 1.896 177.930 176.000 0.058 0.000 0.978 338 Q CA 2.156 57.997 55.803 0.063 0.000 0.844 338 Q CB -0.366 28.392 28.738 0.035 0.000 0.898 338 Q HN 0.315 nan 8.270 nan 0.000 0.426 339 K N -0.079 120.352 120.400 0.052 0.000 2.097 339 K HA -0.085 4.274 4.320 0.065 0.000 0.205 339 K C 2.301 178.974 176.600 0.123 0.000 1.050 339 K CA 1.084 57.362 56.287 -0.015 0.000 0.938 339 K CB 0.008 32.410 32.500 -0.164 0.000 0.718 339 K HN 0.217 nan 8.250 nan 0.000 0.442 340 R N 0.348 121.034 120.500 0.309 0.000 2.081 340 R HA -0.083 4.296 4.340 0.065 0.000 0.235 340 R C 2.026 178.459 176.300 0.222 0.000 1.131 340 R CA 1.540 57.877 56.100 0.394 0.000 0.960 340 R CB -0.270 30.259 30.300 0.382 0.000 0.856 340 R HN 0.252 nan 8.270 nan 0.000 0.436 341 N N 0.547 119.342 118.700 0.159 0.000 2.120 341 N HA -0.153 4.626 4.740 0.065 0.000 0.188 341 N C 1.630 177.192 175.510 0.087 0.000 1.024 341 N CA 1.050 54.171 53.050 0.118 0.000 0.852 341 N CB -0.205 38.340 38.487 0.098 0.000 1.003 341 N HN 0.157 nan 8.380 nan 0.000 0.424 342 E N 0.934 121.172 120.200 0.063 0.000 2.051 342 E HA -0.167 4.222 4.350 0.065 0.000 0.192 342 E C 1.787 178.411 176.600 0.040 0.000 0.991 342 E CA 0.782 57.202 56.400 0.034 0.000 0.799 342 E CB -0.175 29.524 29.700 -0.001 0.000 0.748 342 E HN 0.330 nan 8.360 nan 0.000 0.449 343 E N 0.591 120.827 120.200 0.059 0.000 2.110 343 E HA -0.120 4.269 4.350 0.065 0.000 0.193 343 E C 1.799 178.451 176.600 0.088 0.000 0.988 343 E CA 1.365 57.816 56.400 0.085 0.000 0.804 343 E CB -0.242 29.567 29.700 0.181 0.000 0.745 343 E HN 0.212 nan 8.360 nan 0.000 0.458 344 A N 0.611 123.487 122.820 0.093 0.000 1.898 344 A HA -0.180 4.179 4.320 0.065 0.000 0.216 344 A C 2.043 179.652 177.584 0.042 0.000 1.181 344 A CA 1.690 53.763 52.037 0.059 0.000 0.620 344 A CB -0.374 18.666 19.000 0.066 0.000 0.819 344 A HN 0.176 nan 8.150 nan 0.000 0.442 345 K N -0.280 120.149 120.400 0.049 0.000 2.057 345 K HA -0.169 4.190 4.320 0.065 0.000 0.207 345 K C 2.199 178.822 176.600 0.038 0.000 1.049 345 K CA 1.626 57.938 56.287 0.042 0.000 0.931 345 K CB -0.155 32.371 32.500 0.043 0.000 0.714 345 K HN 0.531 nan 8.250 nan 0.000 0.440 346 K N 1.480 121.901 120.400 0.035 0.000 2.032 346 K HA -0.155 4.204 4.320 0.065 0.000 0.209 346 K C 2.049 178.668 176.600 0.032 0.000 1.048 346 K CA 1.238 57.543 56.287 0.029 0.000 0.927 346 K CB -0.121 32.394 32.500 0.025 0.000 0.712 346 K HN 0.030 nan 8.250 nan 0.000 0.441 347 L N 0.873 122.117 121.223 0.035 0.000 2.017 347 L HA -0.207 4.172 4.340 0.065 0.000 0.208 347 L C 2.571 179.463 176.870 0.037 0.000 1.073 347 L CA 1.074 55.932 54.840 0.030 0.000 0.745 347 L CB -0.444 41.628 42.059 0.022 0.000 0.894 347 L HN 0.300 nan 8.230 nan 0.000 0.432 348 L N -0.406 120.841 121.223 0.040 0.000 2.012 348 L HA -0.239 4.140 4.340 0.065 0.000 0.210 348 L C 2.869 179.816 176.870 0.128 0.000 1.073 348 L CA 1.391 56.281 54.840 0.084 0.000 0.748 348 L CB -0.586 41.505 42.059 0.053 0.000 0.891 348 L HN 0.290 nan 8.230 nan 0.000 0.431 349 A N -0.263 122.602 122.820 0.074 0.000 1.940 349 A HA -0.262 4.098 4.320 0.065 0.000 0.219 349 A C 2.042 179.636 177.584 0.017 0.000 1.176 349 A CA 1.858 53.923 52.037 0.046 0.000 0.631 349 A CB -0.478 18.539 19.000 0.029 0.000 0.814 349 A HN 0.483 nan 8.150 nan 0.000 0.446 350 E N -0.481 119.731 120.200 0.019 0.000 2.204 350 E HA -0.053 4.336 4.350 0.065 0.000 0.195 350 E C 2.036 178.631 176.600 -0.008 0.000 0.990 350 E CA 0.825 57.226 56.400 0.002 0.000 0.821 350 E CB -0.219 29.486 29.700 0.009 0.000 0.750 350 E HN 0.638 nan 8.360 nan 0.000 0.477 351 A N -0.056 122.783 122.820 0.031 0.000 2.167 351 A HA 0.184 4.543 4.320 0.065 0.000 0.214 351 A C 1.707 179.201 177.584 -0.150 0.000 1.151 351 A CA 0.974 53.034 52.037 0.038 0.000 0.735 351 A CB -0.158 18.969 19.000 0.212 0.000 0.802 351 A HN 0.342 nan 8.150 nan 0.000 0.467 352 G N -2.433 106.242 108.800 -0.208 0.000 2.138 352 G HA2 -0.170 3.829 3.960 0.065 0.000 0.193 352 G HA3 -0.170 3.829 3.960 0.065 0.000 0.193 352 G C -0.196 174.341 174.900 -0.606 0.000 0.998 352 G CA -0.177 44.682 45.100 -0.403 0.000 0.668 352 G HN 0.298 nan 8.290 nan 0.000 0.516 353 F N 2.837 122.758 119.950 -0.048 0.000 2.313 353 F HA 0.528 5.095 4.527 0.066 0.000 0.369 353 F C 1.397 177.182 175.800 -0.026 0.000 1.109 353 F CA 0.111 58.086 58.000 -0.042 0.000 1.132 353 F CB 0.947 39.915 39.000 -0.054 0.000 1.291 353 F HN 0.232 nan 8.300 nan 0.000 0.496 354 T N -0.624 113.970 114.554 0.066 0.000 2.994 354 T HA 0.586 4.975 4.350 0.065 0.000 0.322 354 T C 1.232 175.972 174.700 0.067 0.000 1.199 354 T CA 0.063 62.189 62.100 0.042 0.000 0.945 354 T CB 0.963 69.829 68.868 -0.002 0.000 1.754 354 T HN 0.416 nan 8.240 nan 0.000 0.571 355 A N -1.029 121.816 122.820 0.041 0.000 2.197 355 A HA 0.239 4.598 4.320 0.065 0.000 0.210 355 A C 1.907 179.512 177.584 0.035 0.000 1.180 355 A CA 0.413 52.475 52.037 0.041 0.000 0.846 355 A CB -0.381 18.638 19.000 0.031 0.000 0.884 355 A HN 0.851 nan 8.150 nan 0.000 0.487 356 D N 0.232 120.648 120.400 0.027 0.000 2.327 356 D HA 0.042 4.721 4.640 0.065 0.000 0.205 356 D C -0.100 176.216 176.300 0.027 0.000 0.989 356 D CA 0.741 54.753 54.000 0.020 0.000 0.873 356 D CB 0.239 41.042 40.800 0.006 0.000 0.955 356 D HN 0.433 nan 8.370 nan 0.000 0.515 357 K N 1.674 122.098 120.400 0.040 0.000 2.842 357 K HA 0.325 4.684 4.320 0.065 0.000 0.176 357 K C -2.615 174.085 176.600 0.166 0.000 1.080 357 K CA -1.462 54.864 56.287 0.065 0.000 0.954 357 K CB 2.152 34.650 32.500 -0.002 0.000 1.203 357 K HN -0.008 nan 8.250 nan 0.000 0.611 358 P HA 0.081 nan 4.420 nan 0.000 0.281 358 P C -0.594 176.813 177.300 0.178 0.000 1.249 358 P CA -0.836 62.358 63.100 0.157 0.000 0.810 358 P CB 0.809 32.556 31.700 0.078 0.000 1.008 359 L N 2.121 123.366 121.223 0.035 0.000 2.360 359 L HA 0.362 4.741 4.340 0.065 0.000 0.276 359 L C -0.406 176.463 176.870 -0.001 0.000 1.121 359 L CA 1.050 55.766 54.840 -0.208 0.000 0.845 359 L CB -0.098 41.550 42.059 -0.686 0.000 1.143 359 L HN 0.298 nan 8.230 nan 0.000 0.452 360 T N 6.823 121.414 114.554 0.061 0.000 2.824 360 T HA 0.751 5.140 4.350 0.065 0.000 0.282 360 T C -0.903 173.909 174.700 0.186 0.000 0.993 360 T CA -0.073 62.055 62.100 0.046 0.000 0.967 360 T CB 0.792 69.677 68.868 0.029 0.000 0.960 360 T HN 0.522 nan 8.240 nan 0.000 0.441 361 F N -0.366 119.615 119.950 0.051 0.000 2.741 361 F HA 0.685 5.250 4.527 0.065 0.000 0.313 361 F C -1.421 174.433 175.800 0.089 0.000 1.153 361 F CA -1.319 56.746 58.000 0.109 0.000 0.931 361 F CB 0.883 40.031 39.000 0.247 0.000 1.335 361 F HN 0.237 nan 8.300 nan 0.000 0.460 362 D N 1.589 122.167 120.400 0.295 0.000 2.229 362 D HA 0.447 5.126 4.640 0.065 0.000 0.249 362 D C -1.134 175.346 176.300 0.299 0.000 1.027 362 D CA -0.184 53.923 54.000 0.178 0.000 0.923 362 D CB 2.611 43.516 40.800 0.176 0.000 1.174 362 D HN 0.692 nan 8.370 nan 0.000 0.443 363 L N 2.510 123.869 121.223 0.226 0.000 2.342 363 L HA 0.323 4.702 4.340 0.065 0.000 0.276 363 L C -1.340 175.713 176.870 0.307 0.000 0.997 363 L CA -0.890 54.138 54.840 0.314 0.000 0.838 363 L CB 1.246 43.478 42.059 0.289 0.000 1.224 363 L HN 0.166 nan 8.230 nan 0.000 0.416 364 L N 6.298 127.699 121.223 0.298 0.000 2.307 364 L HA 0.563 4.942 4.340 0.065 0.000 0.282 364 L C -1.075 175.992 176.870 0.327 0.000 1.051 364 L CA 0.036 55.016 54.840 0.234 0.000 0.804 364 L CB 1.178 43.346 42.059 0.181 0.000 1.197 364 L HN 0.514 nan 8.230 nan 0.000 0.431 365 Y N 2.450 122.825 120.300 0.125 0.000 2.562 365 Y HA 0.594 5.183 4.550 0.065 0.000 0.345 365 Y C -0.872 174.829 175.900 -0.333 0.000 1.045 365 Y CA -1.520 56.536 58.100 -0.073 0.000 1.028 365 Y CB 0.769 39.245 38.460 0.027 0.000 1.297 365 Y HN 0.726 nan 8.280 nan 0.000 0.463 366 N N 0.700 118.965 118.700 -0.725 0.000 2.529 366 N HA 0.120 4.899 4.740 0.065 0.000 0.278 366 N C -0.620 174.894 175.510 0.006 0.000 1.146 366 N CA -0.343 52.368 53.050 -0.565 0.000 0.980 366 N CB 1.224 39.313 38.487 -0.663 0.000 1.124 366 N HN 0.792 nan 8.380 nan 0.000 0.458 367 T N 1.147 115.698 114.554 -0.006 0.000 2.800 367 T HA 0.131 4.520 4.350 0.065 0.000 0.283 367 T C 0.323 175.119 174.700 0.159 0.000 0.999 367 T CA 0.479 62.643 62.100 0.106 0.000 1.176 367 T CB -0.388 68.505 68.868 0.040 0.000 0.973 367 T HN 0.729 nan 8.240 nan 0.000 0.519 368 S N 1.962 117.782 115.700 0.201 0.000 2.675 368 S HA 0.138 4.647 4.470 0.065 0.000 0.297 368 S C 0.181 174.793 174.600 0.020 0.000 1.035 368 S CA -0.843 57.395 58.200 0.064 0.000 0.852 368 S CB 1.010 64.209 63.200 -0.002 0.000 1.051 368 S HN 0.556 nan 8.310 nan 0.000 0.451 369 D N 2.130 122.510 120.400 -0.033 0.000 2.097 369 D HA -0.082 4.597 4.640 0.065 0.000 0.195 369 D C 1.952 178.193 176.300 -0.097 0.000 0.989 369 D CA 1.486 55.458 54.000 -0.046 0.000 0.827 369 D CB -0.143 40.631 40.800 -0.043 0.000 0.966 369 D HN 0.432 nan 8.370 nan 0.000 0.456 370 L N 1.381 122.508 121.223 -0.160 0.000 1.989 370 L HA -0.205 4.174 4.340 0.065 0.000 0.211 370 L C 2.264 179.047 176.870 -0.145 0.000 1.071 370 L CA 1.894 56.619 54.840 -0.191 0.000 0.749 370 L CB -0.751 41.148 42.059 -0.267 0.000 0.890 370 L HN 0.077 nan 8.230 nan 0.000 0.431 371 H N -0.273 118.804 119.070 0.012 0.000 2.389 371 H HA -0.155 4.439 4.556 0.064 0.000 0.299 371 H C 2.201 177.308 175.328 -0.367 0.000 1.081 371 H CA 1.654 57.683 56.048 -0.031 0.000 1.345 371 H CB -0.315 29.485 29.762 0.063 0.000 1.393 371 H HN 0.442 nan 8.280 nan 0.000 0.520 372 K N 1.365 121.527 120.400 -0.396 0.000 2.002 372 K HA -0.131 4.228 4.320 0.065 0.000 0.209 372 K C 2.096 178.536 176.600 -0.268 0.000 1.048 372 K CA 1.221 57.161 56.287 -0.579 0.000 0.930 372 K CB 0.200 32.565 32.500 -0.226 0.000 0.714 372 K HN -0.004 nan 8.250 nan 0.000 0.438 373 K N 0.793 121.105 120.400 -0.146 0.000 2.032 373 K HA -0.166 4.193 4.320 0.065 0.000 0.209 373 K C 2.235 178.780 176.600 -0.090 0.000 1.048 373 K CA 1.513 57.741 56.287 -0.098 0.000 0.927 373 K CB -0.436 32.016 32.500 -0.080 0.000 0.712 373 K HN 0.284 nan 8.250 nan 0.000 0.441 374 L N 0.495 121.677 121.223 -0.068 0.000 2.042 374 L HA -0.194 4.185 4.340 0.065 0.000 0.210 374 L C 2.618 179.483 176.870 -0.008 0.000 1.076 374 L CA 1.270 56.098 54.840 -0.019 0.000 0.749 374 L CB -0.602 41.493 42.059 0.061 0.000 0.893 374 L HN 0.178 nan 8.230 nan 0.000 0.432 375 A N 0.042 122.831 122.820 -0.050 0.000 1.930 375 A HA -0.159 4.200 4.320 0.065 0.000 0.217 375 A C 2.167 179.693 177.584 -0.096 0.000 1.175 375 A CA 1.290 53.291 52.037 -0.060 0.000 0.627 375 A CB -0.546 18.366 19.000 -0.147 0.000 0.815 375 A HN 0.353 nan 8.150 nan 0.000 0.443 376 I N -0.264 120.246 120.570 -0.101 0.000 2.179 376 I HA -0.277 3.932 4.170 0.065 0.000 0.242 376 I C 2.968 179.038 176.117 -0.078 0.000 1.088 376 I CA 1.077 62.335 61.300 -0.070 0.000 1.357 376 I CB -0.301 37.665 38.000 -0.058 0.000 1.051 376 I HN 0.352 nan 8.210 nan 0.000 0.409 377 A N 0.180 122.947 122.820 -0.089 0.000 1.933 377 A HA -0.143 4.216 4.320 0.065 0.000 0.218 377 A C 2.408 179.899 177.584 -0.155 0.000 1.175 377 A CA 1.672 53.650 52.037 -0.098 0.000 0.628 377 A CB -0.870 18.078 19.000 -0.088 0.000 0.814 377 A HN 0.254 nan 8.150 nan 0.000 0.444 378 V N -0.398 119.380 119.914 -0.226 0.000 2.453 378 V HA -0.159 4.000 4.120 0.065 0.000 0.247 378 V C 2.995 178.834 176.094 -0.426 0.000 1.048 378 V CA 1.639 63.656 62.300 -0.472 0.000 1.049 378 V CB -0.955 30.475 31.823 -0.656 0.000 0.672 378 V HN 0.604 nan 8.190 nan 0.000 0.457 379 A N -0.079 122.628 122.820 -0.189 0.000 1.933 379 A HA -0.176 4.183 4.320 0.065 0.000 0.218 379 A C 2.462 180.056 177.584 0.016 0.000 1.175 379 A CA 2.156 54.184 52.037 -0.015 0.000 0.628 379 A CB -0.539 18.454 19.000 -0.012 0.000 0.814 379 A HN 0.542 nan 8.150 nan 0.000 0.444 380 S N 0.100 115.782 115.700 -0.030 0.000 2.355 380 S HA -0.105 4.404 4.470 0.065 0.000 0.222 380 S C 1.809 176.415 174.600 0.009 0.000 1.031 380 S CA 1.420 59.616 58.200 -0.008 0.000 0.993 380 S CB -0.544 62.642 63.200 -0.023 0.000 0.859 380 S HN 0.520 nan 8.310 nan 0.000 0.453 381 I N 0.360 120.903 120.570 -0.046 0.000 2.151 381 I HA -0.226 3.984 4.170 0.065 0.000 0.243 381 I C 2.342 178.516 176.117 0.096 0.000 1.080 381 I CA 1.275 62.556 61.300 -0.031 0.000 1.339 381 I CB -0.290 37.627 38.000 -0.138 0.000 1.039 381 I HN 0.351 nan 8.210 nan 0.000 0.409 382 W N 1.237 122.541 121.300 0.007 0.000 2.388 382 W HA -0.156 4.543 4.660 0.065 0.000 0.294 382 W C 2.687 179.215 176.519 0.015 0.000 1.212 382 W CA 1.015 58.374 57.345 0.022 0.000 1.271 382 W CB -0.844 28.640 29.460 0.040 0.000 1.126 382 W HN 0.098 nan 8.180 nan 0.000 0.535 383 K N 1.325 121.857 120.400 0.219 0.000 2.002 383 K HA -0.199 4.160 4.320 0.065 0.000 0.209 383 K C 2.054 178.712 176.600 0.096 0.000 1.048 383 K CA 1.879 58.236 56.287 0.116 0.000 0.930 383 K CB -0.678 31.862 32.500 0.066 0.000 0.714 383 K HN -0.191 nan 8.250 nan 0.000 0.438 384 K N 0.043 120.495 120.400 0.087 0.000 2.097 384 K HA -0.090 4.269 4.320 0.065 0.000 0.205 384 K C 1.092 177.741 176.600 0.081 0.000 1.050 384 K CA 1.444 57.772 56.287 0.068 0.000 0.938 384 K CB -0.103 32.426 32.500 0.049 0.000 0.718 384 K HN 0.183 nan 8.250 nan 0.000 0.442 385 N N 0.123 118.892 118.700 0.115 0.000 2.415 385 N HA -0.030 4.749 4.740 0.065 0.000 0.176 385 N C 1.008 176.587 175.510 0.115 0.000 1.042 385 N CA 0.538 53.659 53.050 0.119 0.000 0.902 385 N CB 0.321 38.901 38.487 0.155 0.000 0.986 385 N HN 0.114 nan 8.380 nan 0.000 0.447 386 L N -1.255 120.041 121.223 0.122 0.000 3.039 386 L HA 0.380 4.759 4.340 0.065 0.000 0.269 386 L C 0.876 177.784 176.870 0.063 0.000 1.169 386 L CA 0.233 55.122 54.840 0.081 0.000 0.986 386 L CB -0.247 41.844 42.059 0.053 0.000 1.377 386 L HN 0.178 nan 8.230 nan 0.000 0.575 387 G N 0.618 109.460 108.800 0.070 0.000 2.221 387 G HA2 -0.222 3.777 3.960 0.065 0.000 0.265 387 G HA3 -0.222 3.777 3.960 0.065 0.000 0.265 387 G C 0.127 175.053 174.900 0.044 0.000 1.041 387 G CA 0.490 45.622 45.100 0.053 0.000 0.807 387 G HN 0.147 nan 8.290 nan 0.000 0.502 388 V N 0.547 120.490 119.914 0.048 0.000 2.532 388 V HA 0.537 4.696 4.120 0.065 0.000 0.295 388 V C -0.086 175.996 176.094 -0.021 0.000 1.041 388 V CA -1.213 61.098 62.300 0.019 0.000 0.926 388 V CB 1.578 33.423 31.823 0.037 0.000 0.992 388 V HN 0.365 nan 8.190 nan 0.000 0.457 389 N N 3.855 122.511 118.700 -0.073 0.000 2.422 389 N HA 0.395 5.174 4.740 0.065 0.000 0.266 389 N C -0.757 174.573 175.510 -0.300 0.000 1.007 389 N CA -0.080 52.901 53.050 -0.116 0.000 0.941 389 N CB 1.824 40.274 38.487 -0.063 0.000 1.115 389 N HN 0.495 nan 8.380 nan 0.000 0.492 390 V N 1.781 121.524 119.914 -0.285 0.000 2.487 390 V HA 0.481 4.640 4.120 0.065 0.000 0.298 390 V C -0.619 175.365 176.094 -0.183 0.000 1.028 390 V CA -0.902 61.138 62.300 -0.434 0.000 0.860 390 V CB 1.187 32.686 31.823 -0.541 0.000 0.991 390 V HN 0.543 nan 8.190 nan 0.000 0.427 391 N N 5.881 124.495 118.700 -0.143 0.000 2.426 391 N HA 0.522 5.301 4.740 0.065 0.000 0.257 391 N C -0.976 174.555 175.510 0.034 0.000 1.002 391 N CA -0.608 52.424 53.050 -0.030 0.000 0.942 391 N CB 1.396 39.878 38.487 -0.008 0.000 1.112 391 N HN 0.575 nan 8.380 nan 0.000 0.499 392 L N 2.424 123.694 121.223 0.078 0.000 2.380 392 L HA 0.253 4.632 4.340 0.065 0.000 0.273 392 L C 0.132 177.091 176.870 0.148 0.000 1.138 392 L CA 0.356 55.301 54.840 0.175 0.000 0.832 392 L CB 0.459 42.654 42.059 0.228 0.000 1.124 392 L HN 0.551 nan 8.230 nan 0.000 0.454 393 E N 2.818 123.092 120.200 0.124 0.000 2.290 393 E HA 0.321 4.710 4.350 0.065 0.000 0.274 393 E C -1.196 175.210 176.600 -0.324 0.000 0.889 393 E CA -0.821 55.563 56.400 -0.025 0.000 0.760 393 E CB 1.738 31.446 29.700 0.014 0.000 1.206 393 E HN 0.566 nan 8.360 nan 0.000 0.419 394 N N 2.702 121.129 118.700 -0.455 0.000 2.443 394 N HA 0.269 5.048 4.740 0.065 0.000 0.295 394 N C -0.706 174.620 175.510 -0.307 0.000 1.076 394 N CA -0.566 52.039 53.050 -0.743 0.000 0.919 394 N CB 2.060 40.188 38.487 -0.598 0.000 1.176 394 N HN 0.450 nan 8.380 nan 0.000 0.487 395 Q N 0.199 119.857 119.800 -0.236 0.000 2.423 395 Q HA 0.272 4.651 4.340 0.065 0.000 0.278 395 Q C -0.848 175.137 176.000 -0.025 0.000 1.097 395 Q CA -0.870 54.896 55.803 -0.062 0.000 0.809 395 Q CB 2.319 31.084 28.738 0.045 0.000 1.391 395 Q HN 0.534 nan 8.270 nan 0.000 0.428 396 E N 0.994 121.215 120.200 0.035 0.000 2.418 396 E HA -0.121 4.268 4.350 0.065 0.000 0.261 396 E C 0.423 177.136 176.600 0.189 0.000 1.070 396 E CA 0.165 56.622 56.400 0.096 0.000 0.931 396 E CB 0.508 30.264 29.700 0.094 0.000 0.954 396 E HN 0.731 nan 8.360 nan 0.000 0.439 397 W N 3.760 125.072 121.300 0.019 0.000 2.301 397 W HA -0.320 4.379 4.660 0.066 0.000 0.325 397 W C 1.540 178.152 176.519 0.155 0.000 1.250 397 W CA 2.036 59.431 57.345 0.083 0.000 1.261 397 W CB 0.045 29.526 29.460 0.035 0.000 1.157 397 W HN 0.476 nan 8.180 nan 0.000 0.473 398 K N -0.518 119.956 120.400 0.123 0.000 2.097 398 K HA -0.135 4.224 4.320 0.065 0.000 0.206 398 K C 1.779 178.356 176.600 -0.039 0.000 1.049 398 K CA 2.008 58.276 56.287 -0.030 0.000 0.933 398 K CB -1.404 31.141 32.500 0.074 0.000 0.717 398 K HN 0.096 nan 8.250 nan 0.000 0.442 399 T N 1.719 116.291 114.554 0.030 0.000 2.777 399 T HA -0.106 4.283 4.350 0.065 0.000 0.266 399 T C 1.498 176.204 174.700 0.011 0.000 1.040 399 T CA 1.216 63.331 62.100 0.024 0.000 1.141 399 T CB -0.431 68.464 68.868 0.045 0.000 0.868 399 T HN 0.284 nan 8.240 nan 0.000 0.444 400 F N 1.950 121.815 119.950 -0.142 0.000 2.120 400 F HA -0.090 4.476 4.527 0.064 0.000 0.300 400 F C 1.856 177.475 175.800 -0.301 0.000 1.095 400 F CA 1.200 59.078 58.000 -0.203 0.000 1.249 400 F CB -0.557 38.341 39.000 -0.170 0.000 0.995 400 F HN 0.060 nan 8.300 nan 0.000 0.480 401 L N -0.167 120.785 121.223 -0.453 0.000 2.056 401 L HA -0.201 4.179 4.340 0.065 0.000 0.207 401 L C 2.425 179.099 176.870 -0.326 0.000 1.078 401 L CA 1.586 56.076 54.840 -0.583 0.000 0.749 401 L CB -0.926 40.831 42.059 -0.503 0.000 0.901 401 L HN 0.186 nan 8.230 nan 0.000 0.433 402 D N -0.117 120.193 120.400 -0.150 0.000 2.092 402 D HA -0.184 4.495 4.640 0.065 0.000 0.193 402 D C 1.958 178.233 176.300 -0.041 0.000 0.994 402 D CA 1.955 55.940 54.000 -0.026 0.000 0.828 402 D CB 0.152 40.937 40.800 -0.026 0.000 0.963 402 D HN 0.211 nan 8.370 nan 0.000 0.450 403 T N 0.697 115.189 114.554 -0.104 0.000 2.699 403 T HA -0.166 4.223 4.350 0.065 0.000 0.268 403 T C 2.110 176.751 174.700 -0.097 0.000 1.036 403 T CA 1.198 63.254 62.100 -0.073 0.000 1.147 403 T CB -0.093 68.721 68.868 -0.091 0.000 0.862 403 T HN 0.214 nan 8.240 nan 0.000 0.446 404 R N -0.087 120.178 120.500 -0.391 0.000 2.066 404 R HA -0.052 4.327 4.340 0.065 0.000 0.232 404 R C 2.527 178.796 176.300 -0.052 0.000 1.131 404 R CA 1.205 57.000 56.100 -0.509 0.000 0.955 404 R CB -0.347 29.383 30.300 -0.951 0.000 0.851 404 R HN 0.486 nan 8.270 nan 0.000 0.432 405 H N 0.904 119.952 119.070 -0.037 0.000 2.353 405 H HA -0.093 4.502 4.556 0.065 0.000 0.300 405 H C 2.029 177.461 175.328 0.173 0.000 1.090 405 H CA 1.368 57.450 56.048 0.057 0.000 1.327 405 H CB 0.031 29.773 29.762 -0.033 0.000 1.383 405 H HN 0.358 nan 8.280 nan 0.000 0.508 406 Q N -0.450 119.479 119.800 0.214 0.000 2.224 406 Q HA -0.034 4.345 4.340 0.065 0.000 0.203 406 Q C 1.294 177.330 176.000 0.060 0.000 0.970 406 Q CA 0.810 56.686 55.803 0.123 0.000 0.865 406 Q CB 0.281 29.062 28.738 0.072 0.000 0.922 406 Q HN 0.664 nan 8.270 nan 0.000 0.445 407 G N 1.257 110.123 108.800 0.111 0.000 2.136 407 G HA2 -0.258 3.741 3.960 0.065 0.000 0.242 407 G HA3 -0.258 3.741 3.960 0.065 0.000 0.242 407 G C 0.412 175.261 174.900 -0.085 0.000 0.989 407 G CA 0.540 45.536 45.100 -0.173 0.000 0.682 407 G HN 0.402 nan 8.290 nan 0.000 0.522 408 T N -0.791 113.827 114.554 0.107 0.000 3.389 408 T HA 0.633 5.022 4.350 0.065 0.000 0.238 408 T C -0.012 174.795 174.700 0.178 0.000 1.178 408 T CA 0.021 62.162 62.100 0.069 0.000 1.117 408 T CB -0.672 68.229 68.868 0.056 0.000 1.177 408 T HN 1.507 nan 8.240 nan 0.000 0.653 409 F N -1.719 118.193 119.950 -0.063 0.000 2.711 409 F HA 0.763 5.329 4.527 0.066 0.000 0.313 409 F C -0.655 175.099 175.800 -0.077 0.000 1.141 409 F CA -1.480 56.490 58.000 -0.050 0.000 0.941 409 F CB 0.695 39.657 39.000 -0.064 0.000 1.349 409 F HN -0.135 nan 8.300 nan 0.000 0.464 410 D N 0.432 120.812 120.400 -0.034 0.000 3.012 410 D HA 0.280 4.959 4.640 0.065 0.000 0.284 410 D C -0.285 175.741 176.300 -0.457 0.000 1.259 410 D CA 1.098 54.895 54.000 -0.339 0.000 1.036 410 D CB 0.652 41.412 40.800 -0.066 0.000 1.167 410 D HN 0.242 nan 8.370 nan 0.000 0.429 411 V N 0.391 120.294 119.914 -0.018 0.000 2.823 411 V HA 0.787 4.946 4.120 0.065 0.000 0.312 411 V C -0.715 175.591 176.094 0.353 0.000 1.072 411 V CA -0.876 61.482 62.300 0.095 0.000 0.937 411 V CB 1.929 33.763 31.823 0.019 0.000 1.013 411 V HN 0.321 nan 8.190 nan 0.000 0.430 412 A N 3.379 126.373 122.820 0.290 0.000 2.475 412 A HA 0.779 5.138 4.320 0.065 0.000 0.301 412 A C -0.472 177.223 177.584 0.186 0.000 1.059 412 A CA -0.795 51.341 52.037 0.165 0.000 0.710 412 A CB 1.729 20.541 19.000 -0.314 0.000 1.288 412 A HN 0.726 nan 8.150 nan 0.000 0.408 413 R N 0.991 121.629 120.500 0.230 0.000 2.570 413 R HA 0.481 4.860 4.340 0.065 0.000 0.277 413 R C -0.291 175.813 176.300 -0.325 0.000 1.039 413 R CA 1.062 57.087 56.100 -0.125 0.000 1.065 413 R CB 0.379 30.655 30.300 -0.039 0.000 0.964 413 R HN 1.183 nan 8.270 nan 0.000 0.428 414 A N 2.012 124.372 122.820 -0.768 0.000 2.593 414 A HA 0.777 5.136 4.320 0.065 0.000 0.290 414 A C -0.994 176.082 177.584 -0.847 0.000 1.126 414 A CA -0.168 51.395 52.037 -0.791 0.000 0.695 414 A CB 2.091 20.316 19.000 -1.292 0.000 1.290 414 A HN 0.808 nan 8.150 nan 0.000 0.414 415 G N -0.688 107.881 108.800 -0.384 0.000 2.717 415 G HA2 0.489 4.488 3.960 0.065 0.000 0.300 415 G HA3 0.489 4.488 3.960 0.065 0.000 0.300 415 G C -1.579 173.485 174.900 0.274 0.000 1.424 415 G CA -0.223 44.895 45.100 0.029 0.000 1.033 415 G HN 1.011 nan 8.290 nan 0.000 0.577 416 W N 2.777 124.188 121.300 0.185 0.000 2.656 416 W HA 0.569 5.270 4.660 0.068 0.000 0.327 416 W C -1.145 175.247 176.519 -0.212 0.000 1.041 416 W CA -0.817 56.518 57.345 -0.018 0.000 1.229 416 W CB 2.072 31.504 29.460 -0.047 0.000 1.397 416 W HN 0.585 nan 8.180 nan 0.000 0.479 417 c N 4.182 122.279 118.600 -0.838 0.000 2.382 417 c HA 0.659 5.268 4.570 0.065 0.000 0.327 417 c C 0.870 174.389 174.090 -0.952 0.000 1.250 417 c CA -0.518 55.367 56.329 -0.739 0.000 1.707 417 c CB 0.571 42.710 42.510 -0.619 0.000 2.272 417 c HN 0.695 nan 8.230 nan 0.000 0.506 418 A N 2.229 124.727 122.820 -0.537 0.000 2.520 418 A HA 0.177 4.536 4.320 0.065 0.000 0.235 418 A C 0.867 178.259 177.584 -0.320 0.000 1.065 418 A CA 0.373 52.158 52.037 -0.419 0.000 0.764 418 A CB 0.210 19.153 19.000 -0.095 0.000 1.002 418 A HN 0.924 nan 8.150 nan 0.000 0.502 419 D N -0.794 119.467 120.400 -0.232 0.000 2.355 419 D HA 0.169 4.848 4.640 0.065 0.000 0.206 419 D C -0.286 176.129 176.300 0.191 0.000 1.010 419 D CA 1.435 55.432 54.000 -0.004 0.000 0.875 419 D CB 0.150 40.962 40.800 0.020 0.000 0.966 419 D HN 0.668 nan 8.370 nan 0.000 0.512 420 Y N -1.735 118.576 120.300 0.019 0.000 2.609 420 Y HA 0.470 5.057 4.550 0.062 0.000 0.336 420 Y C -0.816 175.072 175.900 -0.020 0.000 1.129 420 Y CA -1.586 56.517 58.100 0.005 0.000 1.040 420 Y CB 0.447 38.904 38.460 -0.005 0.000 1.310 420 Y HN -0.405 nan 8.280 nan 0.000 0.460 421 N N 2.719 121.472 118.700 0.087 0.000 2.719 421 N HA 0.258 5.037 4.740 0.065 0.000 0.243 421 N C -1.226 174.259 175.510 -0.043 0.000 1.104 421 N CA 0.309 53.353 53.050 -0.010 0.000 0.981 421 N CB -0.050 38.460 38.487 0.040 0.000 1.290 421 N HN 0.768 nan 8.380 nan 0.000 0.513 422 E N 2.692 122.780 120.200 -0.187 0.000 2.400 422 E HA 0.208 4.597 4.350 0.065 0.000 0.285 422 E C -2.411 173.938 176.600 -0.418 0.000 1.005 422 E CA -1.301 54.938 56.400 -0.269 0.000 0.816 422 E CB 1.755 31.293 29.700 -0.271 0.000 1.220 422 E HN 0.101 nan 8.360 nan 0.000 0.426 423 P HA -0.111 nan 4.420 nan 0.000 0.219 423 P C 1.158 178.119 177.300 -0.566 0.000 1.146 423 P CA 1.757 64.496 63.100 -0.601 0.000 0.808 423 P CB 0.047 31.225 31.700 -0.869 0.000 0.779 424 T N -4.512 109.691 114.554 -0.586 0.000 3.007 424 T HA -0.070 4.319 4.350 0.065 0.000 0.270 424 T C 1.970 176.466 174.700 -0.340 0.000 1.107 424 T CA 1.157 63.059 62.100 -0.330 0.000 1.118 424 T CB -1.083 67.743 68.868 -0.070 0.000 0.889 424 T HN -0.004 nan 8.240 nan 0.000 0.506 425 S N -0.141 115.197 115.700 -0.604 0.000 2.399 425 S HA 0.009 4.518 4.470 0.065 0.000 0.231 425 S C 1.333 175.753 174.600 -0.300 0.000 1.022 425 S CA 0.699 58.463 58.200 -0.727 0.000 0.983 425 S CB -0.547 61.957 63.200 -1.160 0.000 0.803 425 S HN 0.566 nan 8.310 nan 0.000 0.480 426 F N 0.960 120.692 119.950 -0.363 0.000 2.188 426 F HA 0.315 4.879 4.527 0.062 0.000 0.289 426 F C 1.938 177.521 175.800 -0.362 0.000 1.082 426 F CA 0.630 58.358 58.000 -0.455 0.000 1.282 426 F CB -0.393 38.204 39.000 -0.672 0.000 1.060 426 F HN 0.106 nan 8.300 nan 0.000 0.493 427 L N -0.052 121.142 121.223 -0.049 0.000 2.201 427 L HA -0.205 4.174 4.340 0.065 0.000 0.212 427 L C 1.824 178.753 176.870 0.099 0.000 1.105 427 L CA 0.766 55.682 54.840 0.127 0.000 0.775 427 L CB -0.701 41.412 42.059 0.090 0.000 0.913 427 L HN 0.125 nan 8.230 nan 0.000 0.440 428 N N -0.338 118.253 118.700 -0.181 0.000 2.364 428 N HA -0.148 4.631 4.740 0.065 0.000 0.183 428 N C 1.953 177.333 175.510 -0.216 0.000 1.022 428 N CA 1.729 54.582 53.050 -0.328 0.000 0.883 428 N CB -0.380 37.454 38.487 -1.088 0.000 0.965 428 N HN 0.456 nan 8.380 nan 0.000 0.438 429 T N -2.446 111.959 114.554 -0.248 0.000 3.035 429 T HA 0.021 4.410 4.350 0.065 0.000 0.268 429 T C 1.414 176.018 174.700 -0.160 0.000 1.109 429 T CA 0.636 62.582 62.100 -0.256 0.000 1.119 429 T CB 0.002 68.472 68.868 -0.664 0.000 0.900 429 T HN -0.041 nan 8.240 nan 0.000 0.503 430 M N 0.464 120.020 119.600 -0.074 0.000 2.428 430 M HA 0.391 4.910 4.480 0.065 0.000 0.239 430 M C -0.142 176.193 176.300 0.059 0.000 1.121 430 M CA -0.434 54.784 55.300 -0.138 0.000 1.019 430 M CB -0.690 31.599 32.600 -0.519 0.000 1.485 430 M HN 0.229 nan 8.290 nan 0.000 0.484 431 L N 0.524 121.867 121.223 0.199 0.000 2.485 431 L HA 0.037 4.416 4.340 0.065 0.000 0.275 431 L C 1.737 178.670 176.870 0.105 0.000 1.207 431 L CA 0.664 55.646 54.840 0.238 0.000 0.855 431 L CB 0.172 42.355 42.059 0.207 0.000 1.114 431 L HN 0.241 nan 8.230 nan 0.000 0.485 432 S N 1.321 117.064 115.700 0.073 0.000 2.365 432 S HA -0.191 4.318 4.470 0.065 0.000 0.225 432 S C 0.952 175.560 174.600 0.014 0.000 1.039 432 S CA 1.787 59.989 58.200 0.005 0.000 1.033 432 S CB -0.292 62.907 63.200 -0.002 0.000 0.887 432 S HN 0.872 nan 8.310 nan 0.000 0.447 433 D N 0.605 121.028 120.400 0.038 0.000 2.342 433 D HA 0.169 4.848 4.640 0.065 0.000 0.221 433 D C 0.295 176.614 176.300 0.031 0.000 1.101 433 D CA -0.062 53.955 54.000 0.028 0.000 0.837 433 D CB -0.341 40.477 40.800 0.031 0.000 0.938 433 D HN 0.148 nan 8.370 nan 0.000 0.508 434 S N 0.234 115.963 115.700 0.049 0.000 2.549 434 S HA 0.122 4.631 4.470 0.065 0.000 0.283 434 S C 1.530 176.127 174.600 -0.005 0.000 1.320 434 S CA 0.045 58.283 58.200 0.064 0.000 1.058 434 S CB 0.779 64.041 63.200 0.103 0.000 0.882 434 S HN 0.301 nan 8.310 nan 0.000 0.498 435 S N 3.647 119.324 115.700 -0.039 0.000 2.507 435 S HA -0.058 4.451 4.470 0.065 0.000 0.235 435 S C 0.895 175.468 174.600 -0.045 0.000 0.988 435 S CA 0.976 59.136 58.200 -0.066 0.000 0.944 435 S CB -0.616 62.518 63.200 -0.111 0.000 0.762 435 S HN 0.848 nan 8.310 nan 0.000 0.526 436 N N 1.658 120.313 118.700 -0.076 0.000 2.336 436 N HA 0.134 4.913 4.740 0.065 0.000 0.189 436 N C -0.010 175.376 175.510 -0.206 0.000 1.113 436 N CA -0.105 52.865 53.050 -0.132 0.000 0.858 436 N CB -0.032 38.306 38.487 -0.249 0.000 0.970 436 N HN 0.229 nan 8.380 nan 0.000 0.471 437 N N 1.306 119.906 118.700 -0.167 0.000 2.605 437 N HA 0.007 4.786 4.740 0.065 0.000 0.258 437 N C 0.488 175.763 175.510 -0.391 0.000 1.156 437 N CA 0.207 53.113 53.050 -0.241 0.000 1.008 437 N CB 0.342 38.734 38.487 -0.158 0.000 1.354 437 N HN 0.198 nan 8.380 nan 0.000 0.509 438 T N -1.042 113.271 114.554 -0.401 0.000 3.081 438 T HA 0.136 4.525 4.350 0.065 0.000 0.255 438 T C 1.557 176.114 174.700 -0.239 0.000 1.113 438 T CA 0.354 62.179 62.100 -0.458 0.000 1.082 438 T CB 0.182 68.775 68.868 -0.459 0.000 0.939 438 T HN 0.295 nan 8.240 nan 0.000 0.506 439 A N 1.030 123.742 122.820 -0.179 0.000 2.167 439 A HA 0.147 4.506 4.320 0.065 0.000 0.214 439 A C 0.777 178.408 177.584 0.079 0.000 1.151 439 A CA 0.497 52.539 52.037 0.007 0.000 0.735 439 A CB -0.927 18.018 19.000 -0.091 0.000 0.802 439 A HN 0.706 nan 8.150 nan 0.000 0.467 440 H N -3.675 115.404 119.070 0.014 0.000 2.791 440 H HA -0.232 4.363 4.556 0.066 0.000 0.302 440 H C -0.249 175.089 175.328 0.017 0.000 1.198 440 H CA 1.014 57.063 56.048 0.001 0.000 1.145 440 H CB -2.418 27.327 29.762 -0.028 0.000 1.385 440 H HN 0.683 nan 8.280 nan 0.000 0.409 441 Y N 1.293 121.537 120.300 -0.094 0.000 2.316 441 Y HA 0.446 5.036 4.550 0.065 0.000 0.331 441 Y C -0.176 175.664 175.900 -0.100 0.000 1.083 441 Y CA -0.888 57.139 58.100 -0.122 0.000 1.206 441 Y CB 0.778 39.101 38.460 -0.229 0.000 1.195 441 Y HN 0.072 nan 8.280 nan 0.000 0.497 442 K N 4.075 124.140 120.400 -0.559 0.000 2.616 442 K HA 0.368 4.728 4.320 0.065 0.000 0.241 442 K C -1.432 174.848 176.600 -0.533 0.000 0.961 442 K CA -0.395 55.638 56.287 -0.423 0.000 0.942 442 K CB 1.549 33.940 32.500 -0.183 0.000 1.153 442 K HN 0.462 nan 8.250 nan 0.000 0.452 443 S N 3.816 119.203 115.700 -0.521 0.000 2.779 443 S HA 0.407 4.916 4.470 0.065 0.000 0.293 443 S C -2.055 172.515 174.600 -0.049 0.000 1.150 443 S CA -1.665 56.355 58.200 -0.299 0.000 1.057 443 S CB 0.877 63.847 63.200 -0.383 0.000 1.021 443 S HN 0.245 nan 8.310 nan 0.000 0.485 444 P HA -0.049 nan 4.420 nan 0.000 0.216 444 P C 1.435 178.764 177.300 0.048 0.000 1.150 444 P CA 1.541 64.651 63.100 0.016 0.000 0.837 444 P CB 0.003 31.704 31.700 0.002 0.000 0.786 445 A N -0.974 121.883 122.820 0.061 0.000 1.902 445 A HA -0.181 4.178 4.320 0.065 0.000 0.217 445 A C 2.157 179.812 177.584 0.117 0.000 1.181 445 A CA 1.325 53.409 52.037 0.078 0.000 0.623 445 A CB -1.788 17.264 19.000 0.087 0.000 0.818 445 A HN 0.160 nan 8.150 nan 0.000 0.443 446 F N 1.322 121.298 119.950 0.043 0.000 2.102 446 F HA -0.183 4.382 4.527 0.064 0.000 0.298 446 F C 1.803 177.644 175.800 0.069 0.000 1.105 446 F CA 2.135 60.189 58.000 0.090 0.000 1.239 446 F CB -0.161 38.950 39.000 0.184 0.000 0.991 446 F HN 0.237 nan 8.300 nan 0.000 0.474 447 D N 0.434 120.950 120.400 0.194 0.000 2.123 447 D HA -0.228 4.451 4.640 0.065 0.000 0.196 447 D C 2.080 178.376 176.300 -0.007 0.000 0.992 447 D CA 1.595 55.653 54.000 0.096 0.000 0.833 447 D CB -0.465 40.404 40.800 0.114 0.000 0.954 447 D HN 0.284 nan 8.370 nan 0.000 0.455 448 K N 0.807 121.206 120.400 -0.002 0.000 2.057 448 K HA -0.078 4.281 4.320 0.065 0.000 0.207 448 K C 2.166 178.734 176.600 -0.054 0.000 1.049 448 K CA 0.783 57.061 56.287 -0.014 0.000 0.931 448 K CB -0.378 32.122 32.500 0.000 0.000 0.714 448 K HN 0.084 nan 8.250 nan 0.000 0.440 449 L N 0.466 121.627 121.223 -0.103 0.000 2.042 449 L HA -0.194 4.185 4.340 0.065 0.000 0.210 449 L C 2.252 179.036 176.870 -0.144 0.000 1.076 449 L CA 0.763 55.524 54.840 -0.132 0.000 0.749 449 L CB -0.482 41.472 42.059 -0.174 0.000 0.893 449 L HN 0.238 nan 8.230 nan 0.000 0.432 450 I N 0.165 120.606 120.570 -0.215 0.000 2.252 450 I HA -0.226 3.983 4.170 0.065 0.000 0.245 450 I C 2.849 178.966 176.117 -0.001 0.000 1.102 450 I CA 1.562 62.799 61.300 -0.105 0.000 1.385 450 I CB -1.651 36.254 38.000 -0.159 0.000 1.064 450 I HN 0.170 nan 8.210 nan 0.000 0.414 451 A N 0.573 123.393 122.820 0.000 0.000 1.940 451 A HA -0.226 4.134 4.320 0.065 0.000 0.219 451 A C 1.923 179.504 177.584 -0.005 0.000 1.176 451 A CA 1.983 54.036 52.037 0.026 0.000 0.631 451 A CB -0.667 18.350 19.000 0.027 0.000 0.814 451 A HN 0.352 nan 8.150 nan 0.000 0.446 452 D N -0.530 119.856 120.400 -0.025 0.000 2.310 452 D HA -0.090 4.589 4.640 0.065 0.000 0.212 452 D C 2.211 178.482 176.300 -0.049 0.000 0.965 452 D CA 1.651 55.630 54.000 -0.036 0.000 0.879 452 D CB -0.452 40.321 40.800 -0.045 0.000 0.921 452 D HN 0.664 nan 8.370 nan 0.000 0.510 453 T N -1.675 112.851 114.554 -0.046 0.000 2.915 453 T HA -0.073 4.316 4.350 0.065 0.000 0.269 453 T C 1.901 176.590 174.700 -0.018 0.000 1.071 453 T CA 0.621 62.678 62.100 -0.071 0.000 1.132 453 T CB -0.252 68.588 68.868 -0.046 0.000 0.878 453 T HN 0.160 nan 8.240 nan 0.000 0.479 454 L N -0.572 120.645 121.223 -0.010 0.000 2.607 454 L HA 0.341 4.720 4.340 0.065 0.000 0.228 454 L C 2.375 179.225 176.870 -0.034 0.000 1.123 454 L CA 0.235 55.059 54.840 -0.028 0.000 0.890 454 L CB -0.011 41.980 42.059 -0.113 0.000 1.103 454 L HN 0.171 nan 8.230 nan 0.000 0.468 455 K N -0.006 120.375 120.400 -0.030 0.000 2.400 455 K HA 0.073 4.432 4.320 0.065 0.000 0.194 455 K C 0.536 177.127 176.600 -0.015 0.000 1.033 455 K CA 0.152 56.426 56.287 -0.021 0.000 1.021 455 K CB 0.486 32.974 32.500 -0.020 0.000 0.808 455 K HN 0.172 nan 8.250 nan 0.000 0.505 456 V N -2.332 117.569 119.914 -0.021 0.000 2.837 456 V HA 0.637 4.796 4.120 0.065 0.000 0.310 456 V C 0.118 176.210 176.094 -0.003 0.000 1.059 456 V CA -0.782 61.507 62.300 -0.019 0.000 1.004 456 V CB 1.555 33.354 31.823 -0.040 0.000 1.045 456 V HN -0.033 nan 8.190 nan 0.000 0.465 457 A N 2.251 125.075 122.820 0.007 0.000 2.749 457 A HA 0.553 4.912 4.320 0.065 0.000 0.299 457 A C -0.052 177.548 177.584 0.026 0.000 1.105 457 A CA -0.021 52.032 52.037 0.028 0.000 0.987 457 A CB -0.774 18.255 19.000 0.048 0.000 1.180 457 A HN 1.094 nan 8.150 nan 0.000 0.528 458 D N -1.693 118.711 120.400 0.007 0.000 2.753 458 D HA 0.161 4.840 4.640 0.065 0.000 0.224 458 D C -0.906 175.388 176.300 -0.011 0.000 1.213 458 D CA -0.399 53.605 54.000 0.008 0.000 0.833 458 D CB 0.699 41.503 40.800 0.007 0.000 1.607 458 D HN -0.141 nan 8.370 nan 0.000 0.463 459 D N 0.926 121.328 120.400 0.004 0.000 2.182 459 D HA -0.113 4.566 4.640 0.065 0.000 0.201 459 D C 1.636 177.918 176.300 -0.030 0.000 0.986 459 D CA 1.591 55.590 54.000 -0.002 0.000 0.847 459 D CB -0.069 40.748 40.800 0.029 0.000 0.942 459 D HN 0.502 nan 8.370 nan 0.000 0.467 460 T N 0.707 115.248 114.554 -0.022 0.000 2.777 460 T HA -0.127 4.262 4.350 0.065 0.000 0.266 460 T C 1.975 176.639 174.700 -0.061 0.000 1.040 460 T CA 0.962 63.044 62.100 -0.030 0.000 1.141 460 T CB -0.136 68.724 68.868 -0.015 0.000 0.868 460 T HN 0.222 nan 8.240 nan 0.000 0.444 461 Q N 0.316 120.077 119.800 -0.066 0.000 2.119 461 Q HA -0.009 4.370 4.340 0.065 0.000 0.201 461 Q C 2.516 178.417 176.000 -0.166 0.000 0.972 461 Q CA 0.979 56.729 55.803 -0.089 0.000 0.847 461 Q CB -0.091 28.607 28.738 -0.066 0.000 0.903 461 Q HN 0.363 nan 8.270 nan 0.000 0.433 462 R N 0.004 120.377 120.500 -0.211 0.000 2.070 462 R HA -0.124 4.255 4.340 0.065 0.000 0.233 462 R C 2.322 178.220 176.300 -0.670 0.000 1.137 462 R CA 1.701 57.535 56.100 -0.445 0.000 0.945 462 R CB -0.099 29.997 30.300 -0.339 0.000 0.845 462 R HN 0.084 nan 8.270 nan 0.000 0.430 463 S N 0.436 115.937 115.700 -0.331 0.000 2.383 463 S HA -0.153 4.357 4.470 0.065 0.000 0.229 463 S C 1.609 176.156 174.600 -0.088 0.000 1.030 463 S CA 1.422 59.548 58.200 -0.123 0.000 1.002 463 S CB -0.141 63.055 63.200 -0.007 0.000 0.829 463 S HN 0.420 nan 8.310 nan 0.000 0.467 464 E N 0.638 120.774 120.200 -0.106 0.000 2.077 464 E HA -0.078 4.311 4.350 0.065 0.000 0.193 464 E C 1.984 178.542 176.600 -0.070 0.000 0.989 464 E CA 0.855 57.217 56.400 -0.063 0.000 0.800 464 E CB -0.187 29.479 29.700 -0.056 0.000 0.746 464 E HN 0.414 nan 8.360 nan 0.000 0.452 465 L N -0.071 121.063 121.223 -0.149 0.000 2.093 465 L HA -0.183 4.196 4.340 0.065 0.000 0.208 465 L C 2.247 179.088 176.870 -0.049 0.000 1.085 465 L CA 0.829 55.590 54.840 -0.133 0.000 0.755 465 L CB -0.393 41.547 42.059 -0.199 0.000 0.904 465 L HN 0.177 nan 8.230 nan 0.000 0.435 466 Y N 0.070 120.337 120.300 -0.054 0.000 2.181 466 Y HA -0.216 4.373 4.550 0.065 0.000 0.288 466 Y C 2.652 178.530 175.900 -0.038 0.000 1.146 466 Y CA 0.667 58.730 58.100 -0.061 0.000 1.164 466 Y CB -1.234 37.184 38.460 -0.069 0.000 0.982 466 Y HN 0.125 nan 8.280 nan 0.000 0.515 467 A N -0.060 122.831 122.820 0.118 0.000 1.933 467 A HA -0.177 4.182 4.320 0.065 0.000 0.218 467 A C 2.153 179.775 177.584 0.064 0.000 1.175 467 A CA 1.719 53.798 52.037 0.071 0.000 0.628 467 A CB -0.421 18.604 19.000 0.040 0.000 0.814 467 A HN 0.211 nan 8.150 nan 0.000 0.444 468 K N 0.165 120.593 120.400 0.046 0.000 2.103 468 K HA 0.143 4.502 4.320 0.065 0.000 0.204 468 K C 2.105 178.751 176.600 0.077 0.000 1.052 468 K CA 1.244 57.559 56.287 0.047 0.000 0.945 468 K CB -0.697 31.814 32.500 0.018 0.000 0.722 468 K HN 0.411 nan 8.250 nan 0.000 0.443 469 A N 1.222 124.081 122.820 0.065 0.000 1.933 469 A HA -0.164 4.195 4.320 0.065 0.000 0.218 469 A C 1.931 179.688 177.584 0.287 0.000 1.175 469 A CA 1.441 53.537 52.037 0.098 0.000 0.628 469 A CB -0.292 18.614 19.000 -0.157 0.000 0.814 469 A HN 0.193 nan 8.150 nan 0.000 0.444 470 E N -0.049 120.266 120.200 0.191 0.000 2.077 470 E HA -0.218 4.171 4.350 0.065 0.000 0.193 470 E C 2.191 178.875 176.600 0.141 0.000 0.989 470 E CA 1.382 57.879 56.400 0.161 0.000 0.800 470 E CB -0.362 29.392 29.700 0.089 0.000 0.746 470 E HN 0.777 nan 8.360 nan 0.000 0.452 471 Q N 0.304 120.179 119.800 0.125 0.000 2.096 471 Q HA -0.235 4.144 4.340 0.065 0.000 0.204 471 Q C 2.234 178.314 176.000 0.133 0.000 0.982 471 Q CA 1.646 57.517 55.803 0.114 0.000 0.850 471 Q CB -0.123 28.668 28.738 0.087 0.000 0.901 471 Q HN 0.109 nan 8.270 nan 0.000 0.422 472 Q N 0.600 120.504 119.800 0.174 0.000 2.061 472 Q HA -0.188 4.191 4.340 0.065 0.000 0.204 472 Q C 1.810 177.918 176.000 0.181 0.000 0.984 472 Q CA 1.250 57.179 55.803 0.210 0.000 0.846 472 Q CB -0.311 28.618 28.738 0.319 0.000 0.902 472 Q HN 0.268 nan 8.270 nan 0.000 0.421 473 L N 0.747 122.052 121.223 0.138 0.000 2.012 473 L HA -0.179 4.200 4.340 0.065 0.000 0.210 473 L C 1.929 178.748 176.870 -0.085 0.000 1.073 473 L CA 2.457 57.219 54.840 -0.130 0.000 0.748 473 L CB -1.036 40.923 42.059 -0.165 0.000 0.891 473 L HN 0.414 nan 8.230 nan 0.000 0.431 474 D N -0.935 119.484 120.400 0.032 0.000 2.144 474 D HA -0.242 4.437 4.640 0.065 0.000 0.199 474 D C 2.254 178.604 176.300 0.083 0.000 0.984 474 D CA 1.235 55.291 54.000 0.092 0.000 0.834 474 D CB -0.063 40.857 40.800 0.200 0.000 0.955 474 D HN 0.256 nan 8.370 nan 0.000 0.465 475 K N 0.033 120.489 120.400 0.092 0.000 2.097 475 K HA -0.143 4.216 4.320 0.065 0.000 0.205 475 K C 0.814 177.450 176.600 0.060 0.000 1.050 475 K CA 1.477 57.816 56.287 0.086 0.000 0.938 475 K CB 0.003 32.562 32.500 0.098 0.000 0.718 475 K HN 0.092 nan 8.250 nan 0.000 0.442 476 D N 0.501 120.938 120.400 0.061 0.000 2.347 476 D HA 0.001 4.680 4.640 0.065 0.000 0.213 476 D C -0.039 176.261 176.300 -0.000 0.000 0.985 476 D CA 0.401 54.442 54.000 0.068 0.000 0.879 476 D CB 0.223 41.141 40.800 0.196 0.000 0.919 476 D HN 0.066 nan 8.370 nan 0.000 0.526 477 S N -0.240 115.428 115.700 -0.053 0.000 3.631 477 S HA -0.258 4.252 4.470 0.065 0.000 0.366 477 S C 1.436 175.960 174.600 -0.127 0.000 0.993 477 S CA 0.297 58.441 58.200 -0.093 0.000 1.167 477 S CB -1.220 61.928 63.200 -0.087 0.000 0.909 477 S HN 0.522 nan 8.310 nan 0.000 0.478 478 A N 0.138 122.809 122.820 -0.248 0.000 1.940 478 A HA 0.205 4.564 4.320 0.065 0.000 0.219 478 A C 0.987 178.415 177.584 -0.260 0.000 1.176 478 A CA 1.611 53.429 52.037 -0.365 0.000 0.631 478 A CB -0.474 17.953 19.000 -0.955 0.000 0.814 478 A HN 1.106 nan 8.150 nan 0.000 0.446 479 I N -5.730 114.696 120.570 -0.240 0.000 3.322 479 I HA 0.667 4.876 4.170 0.065 0.000 0.313 479 I C -1.064 175.053 176.117 -0.000 0.000 1.129 479 I CA -1.325 59.912 61.300 -0.105 0.000 0.963 479 I CB 2.305 40.154 38.000 -0.252 0.000 1.273 479 I HN -0.244 nan 8.210 nan 0.000 0.473 480 V N 2.342 122.350 119.914 0.156 0.000 2.284 480 V HA 0.425 4.584 4.120 0.065 0.000 0.274 480 V C -2.416 173.837 176.094 0.265 0.000 1.023 480 V CA -1.497 60.938 62.300 0.226 0.000 0.808 480 V CB 0.634 32.694 31.823 0.394 0.000 1.035 480 V HN 0.583 nan 8.190 nan 0.000 0.445 481 P HA 0.255 nan 4.420 nan 0.000 0.271 481 P C 0.391 177.793 177.300 0.171 0.000 1.216 481 P CA 0.247 63.436 63.100 0.149 0.000 0.771 481 P CB 1.822 33.575 31.700 0.090 0.000 0.864 482 V N 2.347 122.316 119.914 0.092 0.000 3.001 482 V HA 0.207 4.367 4.120 0.065 0.000 0.228 482 V C -0.089 176.023 176.094 0.029 0.000 1.204 482 V CA 1.005 63.362 62.300 0.094 0.000 1.247 482 V CB -0.476 31.399 31.823 0.086 0.000 1.093 482 V HN 0.575 nan 8.190 nan 0.000 0.504 483 Y N -2.223 117.999 120.300 -0.130 0.000 2.638 483 Y HA 0.754 5.342 4.550 0.064 0.000 0.335 483 Y C -1.663 174.088 175.900 -0.247 0.000 1.155 483 Y CA -2.424 55.522 58.100 -0.257 0.000 1.046 483 Y CB 0.676 39.020 38.460 -0.194 0.000 1.303 483 Y HN 0.082 nan 8.280 nan 0.000 0.460 484 Y N 1.627 122.139 120.300 0.354 0.000 2.327 484 Y HA 0.418 5.007 4.550 0.066 0.000 0.336 484 Y C -0.388 175.834 175.900 0.536 0.000 1.035 484 Y CA -0.973 57.334 58.100 0.344 0.000 1.165 484 Y CB 0.213 38.860 38.460 0.312 0.000 1.181 484 Y HN 0.556 nan 8.280 nan 0.000 0.494 485 Y N 1.621 122.226 120.300 0.507 0.000 2.330 485 Y HA 0.356 4.945 4.550 0.066 0.000 0.341 485 Y C 0.504 176.644 175.900 0.400 0.000 1.278 485 Y CA -0.745 57.654 58.100 0.499 0.000 1.453 485 Y CB 0.468 39.176 38.460 0.414 0.000 1.342 485 Y HN 0.374 nan 8.280 nan 0.000 0.590 486 V N -0.162 120.035 119.914 0.471 0.000 2.715 486 V HA 0.477 4.636 4.120 0.065 0.000 0.310 486 V C -0.495 175.772 176.094 0.288 0.000 1.054 486 V CA -1.348 61.129 62.300 0.295 0.000 0.928 486 V CB 1.844 33.730 31.823 0.105 0.000 1.007 486 V HN 0.728 nan 8.190 nan 0.000 0.437 487 N N 2.622 121.363 118.700 0.068 0.000 2.521 487 N HA 0.544 5.323 4.740 0.065 0.000 0.236 487 N C -0.359 175.071 175.510 -0.134 0.000 1.067 487 N CA 0.188 53.067 53.050 -0.284 0.000 0.939 487 N CB 0.753 38.849 38.487 -0.651 0.000 1.201 487 N HN 1.174 nan 8.380 nan 0.000 0.511 488 A N 4.166 126.927 122.820 -0.099 0.000 2.287 488 A HA 0.807 5.166 4.320 0.065 0.000 0.317 488 A C -0.242 177.282 177.584 -0.100 0.000 1.220 488 A CA -0.719 51.286 52.037 -0.053 0.000 0.835 488 A CB 0.667 19.632 19.000 -0.059 0.000 1.180 488 A HN 0.823 nan 8.150 nan 0.000 0.500 489 R N 1.437 121.877 120.500 -0.101 0.000 2.752 489 R HA 0.759 5.139 4.340 0.065 0.000 0.271 489 R C -1.800 174.363 176.300 -0.228 0.000 1.026 489 R CA -0.957 55.032 56.100 -0.185 0.000 0.901 489 R CB 0.973 31.115 30.300 -0.262 0.000 1.243 489 R HN 0.413 nan 8.270 nan 0.000 0.463 490 L N 1.164 122.164 121.223 -0.372 0.000 2.325 490 L HA 0.744 5.123 4.340 0.065 0.000 0.278 490 L C -0.744 175.858 176.870 -0.447 0.000 1.023 490 L CA -1.361 53.153 54.840 -0.543 0.000 0.811 490 L CB 2.006 43.400 42.059 -1.109 0.000 1.249 490 L HN 0.336 nan 8.230 nan 0.000 0.431 491 V N 2.579 122.342 119.914 -0.252 0.000 2.569 491 V HA 0.318 4.477 4.120 0.065 0.000 0.301 491 V C -0.097 175.911 176.094 -0.144 0.000 1.044 491 V CA -1.130 61.066 62.300 -0.174 0.000 0.874 491 V CB 1.884 33.538 31.823 -0.282 0.000 1.002 491 V HN 0.604 nan 8.190 nan 0.000 0.424 492 K N 4.832 125.055 120.400 -0.295 0.000 2.440 492 K HA 0.156 4.515 4.320 0.065 0.000 0.270 492 K C -1.610 174.564 176.600 -0.710 0.000 0.980 492 K CA -1.444 54.358 56.287 -0.808 0.000 0.953 492 K CB 0.843 32.250 32.500 -1.821 0.000 0.925 492 K HN 0.300 nan 8.250 nan 0.000 0.497 493 P HA -0.123 nan 4.420 nan 0.000 0.220 493 P C 0.769 177.956 177.300 -0.189 0.000 1.148 493 P CA 1.206 64.122 63.100 -0.307 0.000 0.803 493 P CB -0.099 31.495 31.700 -0.176 0.000 0.782 494 W N -1.354 119.844 121.300 -0.169 0.000 3.180 494 W HA 0.273 4.972 4.660 0.065 0.000 0.254 494 W C -0.440 176.003 176.519 -0.127 0.000 1.318 494 W CA -0.236 57.020 57.345 -0.148 0.000 1.608 494 W CB -1.384 27.876 29.460 -0.333 0.000 1.124 494 W HN -0.376 nan 8.180 nan 0.000 0.694 495 V N 3.213 123.030 119.914 -0.162 0.000 2.372 495 V HA 0.539 4.698 4.120 0.065 0.000 0.261 495 V C 1.012 176.963 176.094 -0.238 0.000 1.055 495 V CA -0.196 62.015 62.300 -0.148 0.000 0.930 495 V CB -0.170 31.534 31.823 -0.198 0.000 1.031 495 V HN 0.217 nan 8.190 nan 0.000 0.479 496 G N 2.755 111.250 108.800 -0.508 0.000 2.477 496 G HA2 0.550 4.549 3.960 0.065 0.000 0.304 496 G HA3 0.550 4.549 3.960 0.065 0.000 0.304 496 G C 0.878 175.324 174.900 -0.757 0.000 1.175 496 G CA 0.110 44.715 45.100 -0.824 0.000 0.907 496 G HN 1.461 nan 8.290 nan 0.000 0.509 497 G N -1.498 107.105 108.800 -0.329 0.000 2.175 497 G HA2 -0.261 3.739 3.960 0.065 0.000 0.244 497 G HA3 -0.261 3.739 3.960 0.065 0.000 0.244 497 G C 0.189 175.117 174.900 0.048 0.000 0.982 497 G CA 0.752 45.833 45.100 -0.032 0.000 0.641 497 G HN 1.272 nan 8.290 nan 0.000 0.527 498 Y N 2.788 123.031 120.300 -0.094 0.000 2.477 498 Y HA 0.477 5.083 4.550 0.093 0.000 0.349 498 Y C 1.721 177.591 175.900 -0.050 0.000 0.977 498 Y CA 0.500 58.560 58.100 -0.067 0.000 1.214 498 Y CB 1.006 39.408 38.460 -0.096 0.000 1.124 498 Y HN 0.259 nan 8.280 nan 0.000 0.521 499 T N 0.794 115.125 114.554 -0.371 0.000 2.978 499 T HA 0.157 4.546 4.350 0.065 0.000 0.262 499 T C 1.666 176.073 174.700 -0.488 0.000 1.063 499 T CA 0.739 62.655 62.100 -0.306 0.000 1.140 499 T CB -0.427 68.336 68.868 -0.176 0.000 0.886 499 T HN 1.274 nan 8.240 nan 0.000 0.470 500 G N 1.336 109.618 108.800 -0.864 0.000 2.179 500 G HA2 -0.327 3.672 3.960 0.065 0.000 0.260 500 G HA3 -0.327 3.672 3.960 0.065 0.000 0.260 500 G C 0.748 175.468 174.900 -0.301 0.000 0.977 500 G CA 0.675 45.401 45.100 -0.624 0.000 0.641 500 G HN 0.623 nan 8.290 nan 0.000 0.533 501 K N 0.140 120.395 120.400 -0.242 0.000 2.365 501 K HA 0.081 4.440 4.320 0.065 0.000 0.197 501 K C 0.636 177.171 176.600 -0.108 0.000 1.042 501 K CA 0.480 56.684 56.287 -0.137 0.000 0.987 501 K CB 0.117 32.553 32.500 -0.107 0.000 0.779 501 K HN 0.324 nan 8.250 nan 0.000 0.484 502 D N 0.843 121.172 120.400 -0.120 0.000 2.325 502 D HA 0.030 4.709 4.640 0.065 0.000 0.251 502 D C -1.809 174.488 176.300 -0.005 0.000 1.196 502 D CA -2.361 51.603 54.000 -0.060 0.000 0.866 502 D CB 1.498 42.272 40.800 -0.044 0.000 1.101 502 D HN -0.001 nan 8.370 nan 0.000 0.476 503 P HA -0.005 nan 4.420 nan 0.000 0.242 503 P C 1.017 178.439 177.300 0.204 0.000 1.197 503 P CA 0.446 63.628 63.100 0.137 0.000 0.765 503 P CB 0.327 32.113 31.700 0.144 0.000 0.936 504 L N -1.150 120.155 121.223 0.135 0.000 2.616 504 L HA 0.190 4.570 4.340 0.065 0.000 0.229 504 L C 0.439 177.399 176.870 0.150 0.000 1.110 504 L CA 0.026 54.944 54.840 0.130 0.000 0.884 504 L CB -0.794 41.306 42.059 0.069 0.000 1.115 504 L HN -0.052 nan 8.230 nan 0.000 0.481 505 D N 1.493 121.952 120.400 0.098 0.000 2.689 505 D HA -0.216 4.463 4.640 0.065 0.000 0.237 505 D C -0.028 176.277 176.300 0.009 0.000 1.148 505 D CA 0.314 54.331 54.000 0.029 0.000 0.656 505 D CB -0.782 40.001 40.800 -0.028 0.000 1.050 505 D HN 0.130 nan 8.370 nan 0.000 0.426 506 N N 1.337 120.037 118.700 -0.001 0.000 3.124 506 N HA 0.097 4.876 4.740 0.065 0.000 0.284 506 N C 0.026 175.446 175.510 -0.149 0.000 1.209 506 N CA -0.194 52.802 53.050 -0.091 0.000 1.149 506 N CB 0.103 38.584 38.487 -0.010 0.000 1.434 506 N HN 0.322 nan 8.380 nan 0.000 0.529 507 I N 1.677 122.169 120.570 -0.130 0.000 2.575 507 I HA 0.121 4.330 4.170 0.065 0.000 0.285 507 I C 0.199 176.177 176.117 -0.231 0.000 1.085 507 I CA -0.552 60.726 61.300 -0.037 0.000 1.403 507 I CB -0.226 37.806 38.000 0.053 0.000 1.409 507 I HN 0.188 nan 8.210 nan 0.000 0.557 508 Y N 3.754 124.099 120.300 0.075 0.000 2.331 508 Y HA 0.290 4.874 4.550 0.057 0.000 0.334 508 Y C 1.075 177.022 175.900 0.078 0.000 0.960 508 Y CA -0.656 57.487 58.100 0.072 0.000 1.130 508 Y CB 1.660 40.165 38.460 0.075 0.000 1.164 508 Y HN 0.252 nan 8.280 nan 0.000 0.458 509 V N 3.070 123.085 119.914 0.168 0.000 2.720 509 V HA -0.281 3.878 4.120 0.065 0.000 0.256 509 V C 2.039 178.278 176.094 0.242 0.000 1.082 509 V CA 2.034 64.390 62.300 0.093 0.000 1.101 509 V CB -0.562 31.162 31.823 -0.166 0.000 0.693 509 V HN 0.795 nan 8.190 nan 0.000 0.479 510 K N 0.225 120.837 120.400 0.354 0.000 2.442 510 K HA -0.145 4.214 4.320 0.065 0.000 0.198 510 K C 1.259 177.970 176.600 0.185 0.000 1.044 510 K CA 1.535 57.974 56.287 0.254 0.000 0.948 510 K CB -0.260 32.298 32.500 0.096 0.000 0.762 510 K HN 0.398 nan 8.250 nan 0.000 0.472 511 N N 0.589 119.411 118.700 0.203 0.000 2.325 511 N HA 0.156 4.935 4.740 0.065 0.000 0.182 511 N C 0.212 175.847 175.510 0.209 0.000 1.088 511 N CA 0.209 53.373 53.050 0.190 0.000 0.879 511 N CB 0.250 38.851 38.487 0.191 0.000 0.983 511 N HN 0.167 nan 8.380 nan 0.000 0.471 512 L N 0.447 121.773 121.223 0.173 0.000 2.387 512 L HA 0.428 4.808 4.340 0.065 0.000 0.266 512 L C -0.624 176.356 176.870 0.184 0.000 1.059 512 L CA -1.090 53.799 54.840 0.081 0.000 0.801 512 L CB 0.737 42.805 42.059 0.015 0.000 1.223 512 L HN 0.098 nan 8.230 nan 0.000 0.456 513 Y N -1.118 119.237 120.300 0.092 0.000 2.592 513 Y HA 0.621 5.200 4.550 0.049 0.000 0.334 513 Y C -1.243 174.726 175.900 0.115 0.000 1.136 513 Y CA -1.461 56.694 58.100 0.093 0.000 1.042 513 Y CB 0.900 39.408 38.460 0.081 0.000 1.325 513 Y HN 0.110 nan 8.280 nan 0.000 0.457 514 I N 4.063 124.801 120.570 0.280 0.000 2.336 514 I HA 0.359 4.568 4.170 0.065 0.000 0.292 514 I C 0.066 176.372 176.117 0.315 0.000 0.991 514 I CA -1.247 60.208 61.300 0.258 0.000 1.227 514 I CB 1.128 39.258 38.000 0.216 0.000 1.366 514 I HN 0.654 nan 8.210 nan 0.000 0.466 515 I N 5.279 126.054 120.570 0.342 0.000 2.529 515 I HA 0.108 4.317 4.170 0.065 0.000 0.284 515 I C 1.020 177.314 176.117 0.293 0.000 1.082 515 I CA -0.483 61.008 61.300 0.318 0.000 1.406 515 I CB 0.441 38.622 38.000 0.302 0.000 1.405 515 I HN 0.519 nan 8.210 nan 0.000 0.548 516 K N 6.946 127.445 120.400 0.165 0.000 2.511 516 K HA 0.010 4.369 4.320 0.065 0.000 0.280 516 K C -0.498 176.160 176.600 0.096 0.000 1.008 516 K CA 0.366 56.684 56.287 0.052 0.000 1.050 516 K CB 0.307 32.812 32.500 0.009 0.000 0.889 516 K HN 0.767 nan 8.250 nan 0.000 0.484 517 H N 0.000 119.002 119.070 -0.114 0.000 2.539 517 H HA 0.000 4.595 4.556 0.065 0.000 0.296 517 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 517 H CB 0.000 29.671 29.762 -0.151 0.000 1.292 517 H HN 0.000 nan 8.280 nan 0.000 0.496