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 1j0k_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKEAIYHRP ADNFAYAYDS ETLHLRLRTK KDDIDRVELL HGDPYDWQNG DATA SEQUENCE AWQFQMMPMR KTGSDELFDY WFAEVKPPYR RLRYGFVLYS GEEKLVYTEK DATA SEQUENCE GFYFEVPTDD TAYYFCFPFL HRVDLFEAPD WVKDTVWYQI FPERFANGNP DATA SEQUENCE SISPEGSRPW GSEDPTPTSF FGGDLQGIID HLDYLVDLGI TGIYLTPIFR DATA SEQUENCE SPSNHKYDTA DYFEVDPHFG DKETLKTLID RCHEKGIRVM LDAVFNHCGY DATA SEQUENCE EFAPFQDVWK NGESSKYKDW FHIHEFPLQT EPRPNYDTFA FVPQMPKLNT DATA SEQUENCE ANPEVKRYLL DVATYWIREF DIDGWRLDVA NEIDHEFWRE FRQEVKALKP DATA SEQUENCE DVYILGQIWH DAMPWLRGDQ FDAVMNYPFT DGVLRFFAKE EISARQFANQ DATA SEQUENCE MMHVLHSYPN NVNEAAFNLL GSHDTSRILT VCGGDIRKVK LLFLFQLTFT DATA SEQUENCE GSPCIYYGDE IGMTGGNDPE CRKCMVWDPM QQNKELHQHV KQLIALRKQY DATA SEQUENCE RSLRRGEISF LHADDEMNYL IYKKTDGDET VLVIINRSDQ KADIPIPLDA DATA SEQUENCE RGTWLVNLLT GERFAAEAET LCTSLPPYGF VLYAIEHW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.243 176.300 -0.095 0.000 1.140 1 M CA 0.000 55.270 55.300 -0.051 0.000 0.988 1 M CB 0.000 32.564 32.600 -0.061 0.000 1.302 2 R N 3.703 124.151 120.500 -0.085 0.000 2.288 2 R HA 0.417 4.754 4.340 -0.005 0.000 0.326 2 R C 0.382 176.589 176.300 -0.154 0.000 0.959 2 R CA -0.752 55.283 56.100 -0.108 0.000 0.834 2 R CB 1.258 31.529 30.300 -0.049 0.000 1.157 2 R HN 0.651 nan 8.270 nan 0.000 0.470 3 K N 1.693 121.907 120.400 -0.310 0.000 2.097 3 K HA -0.172 4.145 4.320 -0.005 0.000 0.206 3 K C 1.214 177.737 176.600 -0.129 0.000 1.049 3 K CA 1.136 57.140 56.287 -0.473 0.000 0.933 3 K CB 0.213 32.133 32.500 -0.967 0.000 0.717 3 K HN 0.492 nan 8.250 nan 0.000 0.442 4 E N 0.897 121.050 120.200 -0.077 0.000 2.147 4 E HA -0.226 4.121 4.350 -0.005 0.000 0.199 4 E C 1.826 178.475 176.600 0.083 0.000 1.005 4 E CA 1.672 58.084 56.400 0.019 0.000 0.810 4 E CB -0.256 29.450 29.700 0.009 0.000 0.736 4 E HN 0.431 nan 8.360 nan 0.000 0.460 5 A N 0.645 123.521 122.820 0.093 0.000 2.267 5 A HA 0.180 4.497 4.320 -0.005 0.000 0.213 5 A C 1.267 178.935 177.584 0.140 0.000 1.192 5 A CA -0.319 51.847 52.037 0.214 0.000 0.851 5 A CB -0.029 19.157 19.000 0.310 0.000 0.881 5 A HN 0.053 nan 8.150 nan 0.000 0.494 6 I N -0.349 120.249 120.570 0.047 0.000 2.634 6 I HA 0.264 4.431 4.170 -0.005 0.000 0.284 6 I C -0.243 175.840 176.117 -0.056 0.000 1.124 6 I CA 0.329 61.573 61.300 -0.092 0.000 1.417 6 I CB 0.470 38.354 38.000 -0.194 0.000 1.396 6 I HN 0.352 nan 8.210 nan 0.000 0.571 7 Y N 5.200 125.346 120.300 -0.257 0.000 2.521 7 Y HA 0.455 5.003 4.550 -0.004 0.000 0.326 7 Y C -1.188 174.736 175.900 0.042 0.000 1.176 7 Y CA -0.917 57.141 58.100 -0.070 0.000 1.079 7 Y CB 1.376 39.757 38.460 -0.133 0.000 1.341 7 Y HN 0.681 nan 8.280 nan 0.000 0.456 8 H N 4.180 122.772 119.070 -0.796 0.000 3.121 8 H HA 0.670 5.223 4.556 -0.005 0.000 0.337 8 H C -1.928 172.671 175.328 -1.216 0.000 1.198 8 H CA -0.724 54.822 56.048 -0.836 0.000 1.274 8 H CB 1.381 31.012 29.762 -0.218 0.000 1.954 8 H HN 0.784 nan 8.280 nan 0.000 0.531 9 R N 4.315 123.799 120.500 -1.693 0.000 2.548 9 R HA 0.272 4.609 4.340 -0.005 0.000 0.280 9 R C -2.990 172.826 176.300 -0.806 0.000 1.061 9 R CA -2.159 53.291 56.100 -1.082 0.000 0.915 9 R CB 2.200 32.097 30.300 -0.670 0.000 1.210 9 R HN 0.454 nan 8.270 nan 0.000 0.442 10 P HA 0.113 nan 4.420 nan 0.000 0.252 10 P C -1.340 176.035 177.300 0.126 0.000 1.635 10 P CA 0.474 63.582 63.100 0.014 0.000 1.206 10 P CB 0.393 32.194 31.700 0.168 0.000 1.911 11 A N 1.611 124.526 122.820 0.159 0.000 2.517 11 A HA 0.419 4.736 4.320 -0.005 0.000 0.296 11 A C -0.658 177.080 177.584 0.257 0.000 0.983 11 A CA -0.672 51.495 52.037 0.216 0.000 0.634 11 A CB 0.234 19.314 19.000 0.134 0.000 1.341 11 A HN 0.314 nan 8.150 nan 0.000 0.438 12 D N 0.461 121.009 120.400 0.246 0.000 3.292 12 D HA -0.317 4.320 4.640 -0.005 0.000 0.175 12 D C 1.248 177.693 176.300 0.241 0.000 1.192 12 D CA 1.527 55.651 54.000 0.206 0.000 1.026 12 D CB -0.742 40.170 40.800 0.188 0.000 0.538 12 D HN 1.145 nan 8.370 nan 0.000 0.566 13 N N 1.403 120.209 118.700 0.176 0.000 2.258 13 N HA -0.202 4.535 4.740 -0.005 0.000 0.187 13 N C 1.889 177.529 175.510 0.216 0.000 1.012 13 N CA 1.891 55.002 53.050 0.102 0.000 0.870 13 N CB -0.720 37.738 38.487 -0.048 0.000 0.977 13 N HN 0.437 nan 8.380 nan 0.000 0.434 14 F N 0.695 120.776 119.950 0.219 0.000 2.335 14 F HA 0.377 4.901 4.527 -0.005 0.000 0.296 14 F C 1.305 177.263 175.800 0.264 0.000 1.091 14 F CA 0.735 58.858 58.000 0.206 0.000 1.399 14 F CB 0.110 39.071 39.000 -0.066 0.000 1.067 14 F HN 0.155 nan 8.300 nan 0.000 0.520 15 A N -0.426 122.655 122.820 0.435 0.000 2.429 15 A HA 0.642 4.959 4.320 -0.005 0.000 0.289 15 A C -1.679 176.122 177.584 0.361 0.000 1.043 15 A CA -0.454 51.762 52.037 0.298 0.000 0.722 15 A CB 0.225 19.449 19.000 0.374 0.000 1.243 15 A HN 0.277 nan 8.150 nan 0.000 0.415 16 Y N -0.900 119.422 120.300 0.036 0.000 2.677 16 Y HA 0.775 5.322 4.550 -0.005 0.000 0.334 16 Y C -0.313 175.508 175.900 -0.132 0.000 1.196 16 Y CA -0.938 57.204 58.100 0.070 0.000 1.059 16 Y CB 0.978 39.506 38.460 0.113 0.000 1.315 16 Y HN 1.092 nan 8.280 nan 0.000 0.455 17 A N 1.925 124.851 122.820 0.177 0.000 2.269 17 A HA 0.388 4.705 4.320 -0.005 0.000 0.302 17 A C -0.416 177.276 177.584 0.180 0.000 1.266 17 A CA -0.434 51.649 52.037 0.075 0.000 0.894 17 A CB -0.264 18.892 19.000 0.260 0.000 1.147 17 A HN 0.924 nan 8.150 nan 0.000 0.537 18 Y N 2.874 123.095 120.300 -0.132 0.000 2.153 18 Y HA 0.011 4.559 4.550 -0.005 0.000 0.289 18 Y C 0.897 176.803 175.900 0.009 0.000 1.119 18 Y CA 2.077 60.100 58.100 -0.128 0.000 1.116 18 Y CB 0.206 38.372 38.460 -0.489 0.000 1.004 18 Y HN 0.774 nan 8.280 nan 0.000 0.501 19 D N -2.709 117.683 120.400 -0.013 0.000 2.784 19 D HA 0.199 4.836 4.640 -0.005 0.000 0.256 19 D C 1.038 177.349 176.300 0.019 0.000 1.129 19 D CA 0.011 53.976 54.000 -0.059 0.000 1.102 19 D CB 0.694 41.484 40.800 -0.015 0.000 1.330 19 D HN -0.032 nan 8.370 nan 0.000 0.626 20 S N -1.134 114.579 115.700 0.021 0.000 2.423 20 S HA -0.111 4.356 4.470 -0.005 0.000 0.231 20 S C 1.341 175.945 174.600 0.007 0.000 1.014 20 S CA 1.486 59.704 58.200 0.029 0.000 0.965 20 S CB -0.331 62.887 63.200 0.030 0.000 0.785 20 S HN 0.674 nan 8.310 nan 0.000 0.495 21 E N -0.100 120.104 120.200 0.006 0.000 2.434 21 E HA 0.099 4.446 4.350 -0.005 0.000 0.207 21 E C -0.301 176.284 176.600 -0.025 0.000 0.929 21 E CA 0.133 56.520 56.400 -0.022 0.000 1.001 21 E CB 0.143 29.832 29.700 -0.019 0.000 1.016 21 E HN 0.147 nan 8.360 nan 0.000 0.502 22 T N 2.818 117.386 114.554 0.023 0.000 2.795 22 T HA 0.530 4.877 4.350 -0.005 0.000 0.282 22 T C -0.447 174.250 174.700 -0.005 0.000 0.980 22 T CA -0.833 61.289 62.100 0.036 0.000 1.012 22 T CB 1.384 70.356 68.868 0.173 0.000 0.936 22 T HN 0.217 nan 8.240 nan 0.000 0.457 23 L N 0.617 121.762 121.223 -0.129 0.000 2.386 23 L HA 0.656 4.993 4.340 -0.005 0.000 0.271 23 L C -0.666 176.026 176.870 -0.298 0.000 0.993 23 L CA -0.859 53.781 54.840 -0.333 0.000 0.819 23 L CB 1.116 42.785 42.059 -0.650 0.000 1.294 23 L HN 0.646 nan 8.230 nan 0.000 0.414 24 H N 3.195 121.831 119.070 -0.724 0.000 2.472 24 H HA 0.757 5.310 4.556 -0.005 0.000 0.335 24 H C -0.992 173.882 175.328 -0.757 0.000 1.136 24 H CA -0.947 54.624 56.048 -0.796 0.000 1.264 24 H CB 2.070 31.431 29.762 -0.668 0.000 1.486 24 H HN 0.465 nan 8.280 nan 0.000 0.517 25 L N 2.794 123.714 121.223 -0.504 0.000 2.408 25 L HA 0.523 4.860 4.340 -0.005 0.000 0.268 25 L C -0.263 176.582 176.870 -0.041 0.000 0.986 25 L CA -0.672 54.029 54.840 -0.232 0.000 0.820 25 L CB 2.259 44.106 42.059 -0.354 0.000 1.303 25 L HN 0.498 nan 8.230 nan 0.000 0.411 26 R N 2.060 122.720 120.500 0.267 0.000 2.803 26 R HA 0.812 5.149 4.340 -0.005 0.000 0.276 26 R C -1.559 175.029 176.300 0.481 0.000 0.978 26 R CA -0.984 55.322 56.100 0.343 0.000 0.939 26 R CB 2.766 33.192 30.300 0.210 0.000 1.179 26 R HN 0.299 nan 8.270 nan 0.000 0.472 27 L N 0.577 122.029 121.223 0.383 0.000 2.393 27 L HA 0.540 4.877 4.340 -0.005 0.000 0.260 27 L C -1.354 175.740 176.870 0.374 0.000 1.002 27 L CA -0.558 54.412 54.840 0.217 0.000 0.818 27 L CB 2.105 43.992 42.059 -0.286 0.000 1.369 27 L HN 0.563 nan 8.230 nan 0.000 0.412 28 R N 1.902 122.586 120.500 0.308 0.000 2.513 28 R HA 0.778 5.115 4.340 -0.005 0.000 0.301 28 R C -1.320 175.006 176.300 0.042 0.000 0.968 28 R CA 0.025 56.205 56.100 0.132 0.000 0.872 28 R CB 1.560 31.919 30.300 0.098 0.000 1.177 28 R HN 0.927 nan 8.270 nan 0.000 0.444 29 T N 0.016 114.645 114.554 0.125 0.000 2.831 29 T HA 0.361 4.708 4.350 -0.005 0.000 0.287 29 T C -0.435 174.455 174.700 0.317 0.000 1.070 29 T CA -1.003 61.210 62.100 0.188 0.000 1.010 29 T CB 1.451 70.456 68.868 0.228 0.000 1.264 29 T HN 0.512 nan 8.240 nan 0.000 0.532 30 K N 0.875 121.432 120.400 0.262 0.000 2.382 30 K HA 0.150 4.467 4.320 -0.005 0.000 0.275 30 K C 0.140 176.817 176.600 0.129 0.000 1.009 30 K CA -0.474 55.929 56.287 0.195 0.000 0.970 30 K CB 0.493 33.048 32.500 0.091 0.000 0.934 30 K HN 0.644 nan 8.250 nan 0.000 0.479 31 K N 3.655 124.079 120.400 0.041 0.000 2.436 31 K HA -0.130 4.187 4.320 -0.005 0.000 0.282 31 K C -0.611 176.011 176.600 0.038 0.000 1.044 31 K CA 0.725 57.027 56.287 0.025 0.000 1.028 31 K CB 0.187 32.669 32.500 -0.030 0.000 0.919 31 K HN 0.780 nan 8.250 nan 0.000 0.474 32 D N 2.247 122.689 120.400 0.070 0.000 2.837 32 D HA -0.226 4.411 4.640 -0.005 0.000 0.195 32 D C 0.482 176.836 176.300 0.090 0.000 1.033 32 D CA 1.563 55.607 54.000 0.073 0.000 1.021 32 D CB -0.687 40.132 40.800 0.031 0.000 1.101 32 D HN 0.795 nan 8.370 nan 0.000 0.431 33 D N -0.403 120.055 120.400 0.097 0.000 2.219 33 D HA -0.032 4.605 4.640 -0.005 0.000 0.205 33 D C 0.626 176.984 176.300 0.097 0.000 0.970 33 D CA 0.861 54.908 54.000 0.079 0.000 0.851 33 D CB 0.335 41.171 40.800 0.061 0.000 0.943 33 D HN 0.242 nan 8.370 nan 0.000 0.488 34 I N 0.560 121.229 120.570 0.165 0.000 2.603 34 I HA 0.163 4.330 4.170 -0.005 0.000 0.300 34 I C 0.444 176.705 176.117 0.240 0.000 1.017 34 I CA -0.552 60.839 61.300 0.152 0.000 1.098 34 I CB 1.885 39.926 38.000 0.068 0.000 1.279 34 I HN -0.190 nan 8.210 nan 0.000 0.437 35 D N 3.705 124.208 120.400 0.171 0.000 2.214 35 D HA 0.072 4.709 4.640 -0.005 0.000 0.217 35 D C 0.541 177.001 176.300 0.266 0.000 0.973 35 D CA 1.139 55.263 54.000 0.207 0.000 0.880 35 D CB 0.385 41.264 40.800 0.132 0.000 1.031 35 D HN 0.528 nan 8.370 nan 0.000 0.468 36 R N -0.486 120.074 120.500 0.099 0.000 2.774 36 R HA 0.741 5.078 4.340 -0.005 0.000 0.272 36 R C -1.514 174.680 176.300 -0.177 0.000 1.000 36 R CA -0.904 55.200 56.100 0.007 0.000 0.906 36 R CB 1.973 32.307 30.300 0.058 0.000 1.227 36 R HN -0.189 nan 8.270 nan 0.000 0.468 37 V N 0.640 120.362 119.914 -0.319 0.000 2.841 37 V HA 0.444 4.561 4.120 -0.005 0.000 0.310 37 V C -0.696 175.425 176.094 0.046 0.000 1.090 37 V CA -0.887 61.265 62.300 -0.246 0.000 0.930 37 V CB 2.113 33.511 31.823 -0.710 0.000 1.014 37 V HN 0.787 nan 8.190 nan 0.000 0.425 38 E N 2.568 122.856 120.200 0.147 0.000 2.224 38 E HA 0.472 4.820 4.350 -0.005 0.000 0.265 38 E C -1.387 175.294 176.600 0.134 0.000 0.878 38 E CA -0.949 55.548 56.400 0.162 0.000 0.759 38 E CB 2.825 32.651 29.700 0.210 0.000 1.164 38 E HN 0.535 nan 8.360 nan 0.000 0.414 39 L N 3.948 125.231 121.223 0.099 0.000 2.360 39 L HA 0.278 4.615 4.340 -0.005 0.000 0.276 39 L C -1.204 175.654 176.870 -0.020 0.000 1.121 39 L CA -0.127 54.708 54.840 -0.008 0.000 0.845 39 L CB 0.432 42.481 42.059 -0.015 0.000 1.143 39 L HN 0.487 nan 8.230 nan 0.000 0.452 40 L N 6.146 127.298 121.223 -0.119 0.000 2.275 40 L HA 0.544 4.881 4.340 -0.005 0.000 0.288 40 L C -0.854 175.950 176.870 -0.110 0.000 1.046 40 L CA 0.070 54.793 54.840 -0.196 0.000 0.805 40 L CB 0.657 42.504 42.059 -0.353 0.000 1.193 40 L HN 0.952 nan 8.230 nan 0.000 0.426 41 H N 2.173 121.171 119.070 -0.120 0.000 3.079 41 H HA 0.903 5.456 4.556 -0.005 0.000 0.356 41 H C -0.820 174.436 175.328 -0.121 0.000 1.221 41 H CA -0.717 55.310 56.048 -0.036 0.000 1.185 41 H CB 1.424 31.173 29.762 -0.022 0.000 1.882 41 H HN 0.702 nan 8.280 nan 0.000 0.543 42 G N 0.872 109.801 108.800 0.215 0.000 2.579 42 G HA2 0.329 4.286 3.960 -0.005 0.000 0.292 42 G HA3 0.329 4.286 3.960 -0.005 0.000 0.292 42 G C -1.684 173.459 174.900 0.405 0.000 1.484 42 G CA -0.979 44.177 45.100 0.094 0.000 0.813 42 G HN 0.874 nan 8.290 nan 0.000 0.515 43 D N 1.083 121.669 120.400 0.310 0.000 2.487 43 D HA 0.288 4.925 4.640 -0.005 0.000 0.243 43 D C -0.954 175.629 176.300 0.472 0.000 1.154 43 D CA -0.843 53.380 54.000 0.371 0.000 0.876 43 D CB 1.470 42.451 40.800 0.301 0.000 1.161 43 D HN 0.014 nan 8.370 nan 0.000 0.478 44 P HA -0.182 nan 4.420 nan 0.000 0.218 44 P C -0.209 177.041 177.300 -0.083 0.000 1.150 44 P CA 1.366 64.461 63.100 -0.008 0.000 0.841 44 P CB 0.023 31.609 31.700 -0.190 0.000 0.784 45 Y N -2.497 118.018 120.300 0.358 0.000 2.636 45 Y HA 0.259 4.806 4.550 -0.005 0.000 0.260 45 Y C 0.485 176.690 175.900 0.507 0.000 1.177 45 Y CA -1.063 57.316 58.100 0.465 0.000 1.209 45 Y CB -0.498 38.106 38.460 0.239 0.000 1.166 45 Y HN -0.157 nan 8.280 nan 0.000 0.531 46 D N 0.670 121.327 120.400 0.428 0.000 2.393 46 D HA 0.126 4.763 4.640 -0.005 0.000 0.232 46 D C -1.264 175.088 176.300 0.087 0.000 1.192 46 D CA 0.044 54.173 54.000 0.216 0.000 0.882 46 D CB 0.019 40.849 40.800 0.050 0.000 1.038 46 D HN 0.119 nan 8.370 nan 0.000 0.499 47 W N 2.542 123.936 121.300 0.156 0.000 2.915 47 W HA 0.321 4.978 4.660 -0.005 0.000 0.337 47 W C 0.765 177.332 176.519 0.080 0.000 1.102 47 W CA -0.583 56.847 57.345 0.141 0.000 1.224 47 W CB 1.573 31.121 29.460 0.147 0.000 1.416 47 W HN 0.150 nan 8.180 nan 0.000 0.503 48 Q N 0.775 120.756 119.800 0.303 0.000 2.612 48 Q HA 0.228 4.565 4.340 -0.005 0.000 0.193 48 Q C -0.052 176.061 176.000 0.188 0.000 0.828 48 Q CA 0.743 56.654 55.803 0.180 0.000 0.851 48 Q CB -0.003 28.785 28.738 0.084 0.000 1.178 48 Q HN 0.400 nan 8.270 nan 0.000 0.634 49 N N 0.721 119.534 118.700 0.188 0.000 2.918 49 N HA 0.272 5.009 4.740 -0.005 0.000 0.270 49 N C -0.094 175.547 175.510 0.218 0.000 1.536 49 N CA 0.456 53.602 53.050 0.159 0.000 0.877 49 N CB 1.315 39.863 38.487 0.101 0.000 1.190 49 N HN 0.522 nan 8.380 nan 0.000 0.492 50 G N 0.818 109.791 108.800 0.288 0.000 2.269 50 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.277 50 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.277 50 G C 0.062 175.277 174.900 0.525 0.000 1.008 50 G CA 0.723 46.023 45.100 0.333 0.000 0.774 50 G HN 0.701 nan 8.290 nan 0.000 0.511 51 A N -1.156 121.986 122.820 0.537 0.000 2.371 51 A HA 0.630 4.947 4.320 -0.005 0.000 0.311 51 A C -0.521 177.079 177.584 0.027 0.000 1.068 51 A CA -0.485 51.728 52.037 0.293 0.000 0.744 51 A CB 1.148 20.236 19.000 0.147 0.000 1.239 51 A HN 1.152 nan 8.150 nan 0.000 0.435 52 W N 2.651 123.575 121.300 -0.627 0.000 2.315 52 W HA 0.506 5.163 4.660 -0.005 0.000 0.316 52 W C -0.596 175.680 176.519 -0.405 0.000 1.211 52 W CA -0.430 56.249 57.345 -1.111 0.000 1.201 52 W CB 1.075 29.889 29.460 -1.078 0.000 1.184 52 W HN 0.561 nan 8.180 nan 0.000 0.544 53 Q N 7.144 126.497 119.800 -0.745 0.000 2.296 53 Q HA 0.299 4.636 4.340 -0.005 0.000 0.257 53 Q C -0.788 174.605 176.000 -1.011 0.000 0.942 53 Q CA -0.380 55.010 55.803 -0.688 0.000 0.939 53 Q CB 0.575 29.076 28.738 -0.396 0.000 1.198 53 Q HN 0.468 nan 8.270 nan 0.000 0.429 54 F N -0.791 118.547 119.950 -1.020 0.000 2.640 54 F HA 0.696 5.220 4.527 -0.005 0.000 0.324 54 F C -0.479 174.924 175.800 -0.662 0.000 1.077 54 F CA -1.229 56.141 58.000 -1.050 0.000 0.965 54 F CB 1.434 39.581 39.000 -1.421 0.000 1.351 54 F HN 0.250 nan 8.300 nan 0.000 0.487 55 Q N 1.245 120.700 119.800 -0.575 0.000 2.458 55 Q HA 0.653 4.990 4.340 -0.005 0.000 0.282 55 Q C -1.365 174.359 176.000 -0.460 0.000 1.106 55 Q CA -1.228 54.255 55.803 -0.533 0.000 0.814 55 Q CB 3.245 31.702 28.738 -0.469 0.000 1.425 55 Q HN 0.633 nan 8.270 nan 0.000 0.437 56 M N 2.080 121.528 119.600 -0.253 0.000 2.243 56 M HA 0.508 4.985 4.480 -0.005 0.000 0.324 56 M C -1.123 175.152 176.300 -0.042 0.000 1.031 56 M CA -0.384 54.851 55.300 -0.109 0.000 0.949 56 M CB 1.991 34.594 32.600 0.005 0.000 1.615 56 M HN 0.583 nan 8.290 nan 0.000 0.430 57 M N 6.248 125.870 119.600 0.036 0.000 2.326 57 M HA 0.566 5.043 4.480 -0.005 0.000 0.306 57 M C -2.568 173.783 176.300 0.086 0.000 1.054 57 M CA -1.589 53.762 55.300 0.084 0.000 0.922 57 M CB 2.904 35.600 32.600 0.162 0.000 1.632 57 M HN 0.273 nan 8.290 nan 0.000 0.436 58 P HA 0.216 nan 4.420 nan 0.000 0.275 58 P C -1.337 176.046 177.300 0.139 0.000 1.227 58 P CA -0.105 63.060 63.100 0.108 0.000 0.781 58 P CB 0.762 32.515 31.700 0.088 0.000 0.906 59 M N 3.013 122.737 119.600 0.207 0.000 2.367 59 M HA 0.408 4.885 4.480 -0.005 0.000 0.339 59 M C 0.925 177.507 176.300 0.470 0.000 1.177 59 M CA -0.611 54.871 55.300 0.305 0.000 1.068 59 M CB 1.690 34.515 32.600 0.374 0.000 1.602 59 M HN 0.274 nan 8.290 nan 0.000 0.457 60 R N 1.480 122.227 120.500 0.412 0.000 2.393 60 R HA 0.431 4.768 4.340 -0.005 0.000 0.310 60 R C -0.810 175.591 176.300 0.168 0.000 0.968 60 R CA -0.966 55.325 56.100 0.318 0.000 0.867 60 R CB 1.502 31.916 30.300 0.190 0.000 1.124 60 R HN 0.626 nan 8.270 nan 0.000 0.450 61 K N 2.864 123.120 120.400 -0.239 0.000 2.351 61 K HA -0.004 4.313 4.320 -0.005 0.000 0.287 61 K C 0.327 176.787 176.600 -0.233 0.000 1.068 61 K CA 0.297 56.161 56.287 -0.704 0.000 0.998 61 K CB 0.673 32.548 32.500 -1.043 0.000 0.968 61 K HN 0.850 nan 8.250 nan 0.000 0.464 62 T N 0.667 115.180 114.554 -0.068 0.000 3.100 62 T HA 0.248 4.596 4.350 -0.005 0.000 0.253 62 T C 0.753 175.541 174.700 0.147 0.000 1.118 62 T CA 0.116 62.261 62.100 0.076 0.000 1.058 62 T CB 0.251 69.223 68.868 0.174 0.000 0.953 62 T HN 0.634 nan 8.240 nan 0.000 0.515 63 G N -0.439 108.374 108.800 0.021 0.000 2.325 63 G HA2 0.472 4.429 3.960 -0.005 0.000 0.297 63 G HA3 0.472 4.429 3.960 -0.005 0.000 0.297 63 G C -1.749 173.151 174.900 0.001 0.000 1.448 63 G CA -0.774 44.377 45.100 0.085 0.000 0.838 63 G HN 0.267 nan 8.290 nan 0.000 0.579 64 S N 0.157 115.920 115.700 0.104 0.000 2.540 64 S HA 0.730 5.198 4.470 -0.005 0.000 0.275 64 S C -0.819 173.880 174.600 0.164 0.000 1.123 64 S CA -0.694 57.560 58.200 0.090 0.000 0.907 64 S CB 2.178 65.407 63.200 0.048 0.000 1.081 64 S HN 1.025 nan 8.310 nan 0.000 0.476 65 D N 0.726 121.262 120.400 0.227 0.000 2.624 65 D HA 0.390 5.027 4.640 -0.005 0.000 0.257 65 D C 1.139 177.478 176.300 0.064 0.000 1.167 65 D CA -0.662 53.456 54.000 0.197 0.000 1.086 65 D CB -0.201 40.837 40.800 0.398 0.000 1.210 65 D HN 0.372 nan 8.370 nan 0.000 0.631 66 E N -1.421 118.778 120.200 -0.001 0.000 2.086 66 E HA -0.182 4.165 4.350 -0.005 0.000 0.205 66 E C 0.910 177.438 176.600 -0.120 0.000 1.027 66 E CA 2.333 58.689 56.400 -0.074 0.000 0.830 66 E CB -0.259 29.374 29.700 -0.112 0.000 0.751 66 E HN 0.503 nan 8.360 nan 0.000 0.456 67 L N -3.209 117.890 121.223 -0.207 0.000 3.393 67 L HA 0.530 4.867 4.340 -0.005 0.000 0.319 67 L C -0.965 175.542 176.870 -0.605 0.000 1.309 67 L CA -0.476 54.129 54.840 -0.392 0.000 0.962 67 L CB 0.237 41.998 42.059 -0.496 0.000 1.391 67 L HN -0.180 nan 8.230 nan 0.000 0.607 68 F N -1.051 118.848 119.950 -0.084 0.000 2.619 68 F HA 0.663 5.187 4.527 -0.005 0.000 0.308 68 F C -0.325 175.249 175.800 -0.377 0.000 1.097 68 F CA -0.919 56.940 58.000 -0.236 0.000 0.953 68 F CB 1.827 40.606 39.000 -0.368 0.000 1.287 68 F HN -0.123 nan 8.300 nan 0.000 0.446 69 D N 1.069 121.389 120.400 -0.132 0.000 2.192 69 D HA 0.336 4.973 4.640 -0.005 0.000 0.246 69 D C -1.246 174.729 176.300 -0.540 0.000 1.042 69 D CA -0.057 53.784 54.000 -0.265 0.000 0.847 69 D CB 1.465 42.242 40.800 -0.039 0.000 1.186 69 D HN 0.258 nan 8.370 nan 0.000 0.461 70 Y N 0.650 120.747 120.300 -0.338 0.000 2.352 70 Y HA 0.394 4.941 4.550 -0.005 0.000 0.339 70 Y C -0.319 175.357 175.900 -0.373 0.000 0.992 70 Y CA -0.815 57.103 58.100 -0.304 0.000 1.100 70 Y CB 1.121 39.150 38.460 -0.719 0.000 1.192 70 Y HN 0.245 nan 8.280 nan 0.000 0.458 71 W N 3.913 125.322 121.300 0.182 0.000 2.627 71 W HA 0.602 5.259 4.660 -0.005 0.000 0.339 71 W C -1.137 175.559 176.519 0.295 0.000 1.058 71 W CA -0.937 56.531 57.345 0.205 0.000 1.223 71 W CB 1.240 30.785 29.460 0.141 0.000 1.389 71 W HN 0.329 nan 8.180 nan 0.000 0.541 72 F N 1.837 121.966 119.950 0.298 0.000 2.556 72 F HA 0.812 5.336 4.527 -0.005 0.000 0.314 72 F C -0.800 175.065 175.800 0.109 0.000 1.106 72 F CA -1.130 56.969 58.000 0.164 0.000 0.911 72 F CB 1.294 40.334 39.000 0.067 0.000 1.190 72 F HN 0.417 nan 8.300 nan 0.000 0.448 73 A N 4.483 126.783 122.820 -0.866 0.000 2.488 73 A HA 0.611 4.929 4.320 -0.005 0.000 0.298 73 A C -1.641 175.317 177.584 -1.043 0.000 1.044 73 A CA -0.658 50.984 52.037 -0.658 0.000 0.693 73 A CB 1.328 20.169 19.000 -0.264 0.000 1.272 73 A HN 0.812 nan 8.150 nan 0.000 0.402 74 E N 1.220 120.986 120.200 -0.722 0.000 2.185 74 E HA 0.594 4.941 4.350 -0.005 0.000 0.261 74 E C -1.463 174.933 176.600 -0.339 0.000 0.879 74 E CA -0.777 55.271 56.400 -0.587 0.000 0.756 74 E CB 1.935 31.306 29.700 -0.548 0.000 1.152 74 E HN 0.733 nan 8.360 nan 0.000 0.416 75 V N 3.638 123.345 119.914 -0.345 0.000 2.604 75 V HA 0.439 4.556 4.120 -0.005 0.000 0.305 75 V C -1.075 174.874 176.094 -0.242 0.000 1.043 75 V CA -0.795 61.304 62.300 -0.334 0.000 0.888 75 V CB 1.705 33.192 31.823 -0.560 0.000 0.995 75 V HN 0.758 nan 8.190 nan 0.000 0.429 76 K N 7.802 128.095 120.400 -0.179 0.000 2.291 76 K HA 0.392 4.709 4.320 -0.005 0.000 0.242 76 K C -2.517 174.012 176.600 -0.118 0.000 1.098 76 K CA -1.601 54.614 56.287 -0.120 0.000 1.036 76 K CB 0.747 33.201 32.500 -0.076 0.000 1.655 76 K HN 0.588 nan 8.250 nan 0.000 0.432 77 P HA -0.076 nan 4.420 nan 0.000 0.261 77 P C -1.836 175.446 177.300 -0.030 0.000 1.173 77 P CA -0.743 62.329 63.100 -0.048 0.000 0.760 77 P CB 0.444 32.141 31.700 -0.006 0.000 0.783 78 P HA -0.192 nan 4.420 nan 0.000 0.215 78 P C 0.453 177.603 177.300 -0.250 0.000 1.163 78 P CA 1.970 65.008 63.100 -0.103 0.000 0.894 78 P CB -0.187 31.532 31.700 0.032 0.000 0.791 79 Y N -1.554 118.763 120.300 0.028 0.000 2.681 79 Y HA 0.390 4.937 4.550 -0.005 0.000 0.267 79 Y C 1.114 176.976 175.900 -0.063 0.000 1.166 79 Y CA -0.447 57.672 58.100 0.032 0.000 1.209 79 Y CB 0.006 38.529 38.460 0.105 0.000 1.161 79 Y HN -0.131 nan 8.280 nan 0.000 0.534 80 R N -0.426 120.044 120.500 -0.049 0.000 3.994 80 R HA -0.206 4.131 4.340 -0.005 0.000 0.403 80 R C -0.384 175.786 176.300 -0.217 0.000 1.126 80 R CA 0.906 56.825 56.100 -0.302 0.000 1.143 80 R CB -1.377 28.438 30.300 -0.810 0.000 1.695 80 R HN 0.334 nan 8.270 nan 0.000 0.555 81 R N 0.382 120.939 120.500 0.096 0.000 2.562 81 R HA 0.685 5.022 4.340 -0.005 0.000 0.298 81 R C -0.907 175.568 176.300 0.291 0.000 0.961 81 R CA -0.877 55.379 56.100 0.260 0.000 0.881 81 R CB 1.867 32.403 30.300 0.394 0.000 1.159 81 R HN -0.008 nan 8.270 nan 0.000 0.450 82 L N 0.917 122.342 121.223 0.338 0.000 2.506 82 L HA 0.546 4.883 4.340 -0.005 0.000 0.257 82 L C -1.542 175.562 176.870 0.390 0.000 0.964 82 L CA -0.556 54.501 54.840 0.363 0.000 0.836 82 L CB 2.192 44.440 42.059 0.313 0.000 1.384 82 L HN 0.476 nan 8.230 nan 0.000 0.410 83 R N 2.853 123.586 120.500 0.388 0.000 2.575 83 R HA 0.640 4.977 4.340 -0.005 0.000 0.293 83 R C -1.770 174.737 176.300 0.345 0.000 0.983 83 R CA -0.520 55.694 56.100 0.191 0.000 0.887 83 R CB 1.941 32.176 30.300 -0.108 0.000 1.184 83 R HN 0.732 nan 8.270 nan 0.000 0.445 84 Y N -1.605 118.775 120.300 0.133 0.000 2.689 84 Y HA 0.878 5.425 4.550 -0.005 0.000 0.333 84 Y C -0.248 175.629 175.900 -0.038 0.000 1.190 84 Y CA -1.286 56.815 58.100 0.002 0.000 1.063 84 Y CB 1.461 39.858 38.460 -0.105 0.000 1.294 84 Y HN 0.655 nan 8.280 nan 0.000 0.466 85 G N -0.029 108.729 108.800 -0.070 0.000 2.645 85 G HA2 0.654 4.611 3.960 -0.005 0.000 0.292 85 G HA3 0.654 4.611 3.960 -0.005 0.000 0.292 85 G C -2.497 172.208 174.900 -0.325 0.000 1.415 85 G CA -1.131 43.939 45.100 -0.050 0.000 0.785 85 G HN 0.503 nan 8.290 nan 0.000 0.483 86 F N -0.441 119.611 119.950 0.171 0.000 2.540 86 F HA 0.582 5.106 4.527 -0.004 0.000 0.317 86 F C -0.039 175.795 175.800 0.056 0.000 1.104 86 F CA -0.988 57.090 58.000 0.129 0.000 0.913 86 F CB 2.809 41.926 39.000 0.195 0.000 1.170 86 F HN 0.223 nan 8.300 nan 0.000 0.450 87 V N 4.693 124.699 119.914 0.152 0.000 2.328 87 V HA 0.394 4.511 4.120 -0.005 0.000 0.278 87 V C -0.572 175.428 176.094 -0.156 0.000 1.021 87 V CA -0.595 61.677 62.300 -0.046 0.000 0.838 87 V CB 1.093 32.847 31.823 -0.114 0.000 0.999 87 V HN 0.440 nan 8.190 nan 0.000 0.447 88 L N 6.298 127.405 121.223 -0.192 0.000 2.282 88 L HA 0.550 4.887 4.340 -0.005 0.000 0.288 88 L C -0.631 176.064 176.870 -0.293 0.000 1.033 88 L CA -0.176 54.547 54.840 -0.193 0.000 0.807 88 L CB 0.646 42.648 42.059 -0.095 0.000 1.209 88 L HN 0.454 nan 8.230 nan 0.000 0.423 89 Y N 0.674 120.941 120.300 -0.056 0.000 2.377 89 Y HA 0.549 5.096 4.550 -0.005 0.000 0.339 89 Y C 0.484 176.375 175.900 -0.015 0.000 1.011 89 Y CA -0.560 57.529 58.100 -0.019 0.000 1.093 89 Y CB 2.239 40.694 38.460 -0.009 0.000 1.201 89 Y HN 0.520 nan 8.280 nan 0.000 0.455 90 S N 2.435 118.229 115.700 0.157 0.000 2.158 90 S HA 0.480 4.947 4.470 -0.005 0.000 0.160 90 S C 0.240 174.900 174.600 0.100 0.000 1.693 90 S CA 0.032 58.292 58.200 0.101 0.000 1.251 90 S CB -0.631 62.602 63.200 0.056 0.000 1.153 90 S HN 1.255 nan 8.310 nan 0.000 0.439 91 G N 2.906 111.769 108.800 0.105 0.000 2.291 91 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.271 91 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.271 91 G C 0.232 175.186 174.900 0.090 0.000 1.099 91 G CA 0.596 45.742 45.100 0.078 0.000 0.919 91 G HN 0.901 nan 8.290 nan 0.000 0.496 92 E N -2.015 118.260 120.200 0.125 0.000 4.153 92 E HA -0.252 4.095 4.350 -0.005 0.000 0.376 92 E C 0.432 177.167 176.600 0.224 0.000 0.598 92 E CA 1.955 58.449 56.400 0.156 0.000 1.343 92 E CB -1.025 28.725 29.700 0.083 0.000 1.793 92 E HN 0.822 nan 8.360 nan 0.000 0.392 93 E N 1.815 122.117 120.200 0.171 0.000 2.257 93 E HA 0.214 4.561 4.350 -0.005 0.000 0.278 93 E C -0.048 176.616 176.600 0.106 0.000 1.049 93 E CA 0.132 56.609 56.400 0.128 0.000 0.876 93 E CB 0.647 30.399 29.700 0.086 0.000 1.035 93 E HN 0.280 nan 8.360 nan 0.000 0.419 94 K N 3.463 123.894 120.400 0.051 0.000 2.185 94 K HA 0.686 5.003 4.320 -0.005 0.000 0.240 94 K C -0.974 175.564 176.600 -0.102 0.000 0.983 94 K CA -0.908 55.294 56.287 -0.142 0.000 0.873 94 K CB 1.342 33.681 32.500 -0.268 0.000 1.118 94 K HN 0.437 nan 8.250 nan 0.000 0.441 95 L N 1.214 122.339 121.223 -0.164 0.000 2.518 95 L HA 0.434 4.771 4.340 -0.005 0.000 0.257 95 L C -1.682 175.196 176.870 0.013 0.000 0.980 95 L CA -1.216 53.585 54.840 -0.065 0.000 0.837 95 L CB 2.752 44.785 42.059 -0.042 0.000 1.410 95 L HN 0.551 nan 8.230 nan 0.000 0.410 96 V N 2.545 122.530 119.914 0.119 0.000 2.376 96 V HA 0.295 4.412 4.120 -0.005 0.000 0.287 96 V C -1.110 175.102 176.094 0.197 0.000 1.015 96 V CA -0.588 61.803 62.300 0.152 0.000 0.834 96 V CB 1.407 33.297 31.823 0.113 0.000 1.001 96 V HN 0.487 nan 8.190 nan 0.000 0.428 97 Y N 5.201 125.498 120.300 -0.004 0.000 2.328 97 Y HA 0.707 5.254 4.550 -0.005 0.000 0.337 97 Y C 0.498 176.308 175.900 -0.149 0.000 1.008 97 Y CA -0.324 57.587 58.100 -0.315 0.000 1.129 97 Y CB 1.431 39.799 38.460 -0.154 0.000 1.185 97 Y HN 0.851 nan 8.280 nan 0.000 0.476 98 T N 0.430 114.513 114.554 -0.786 0.000 2.696 98 T HA 0.264 4.611 4.350 -0.005 0.000 0.291 98 T C 0.582 174.419 174.700 -1.439 0.000 1.095 98 T CA -0.619 60.883 62.100 -0.996 0.000 1.026 98 T CB 1.399 69.880 68.868 -0.645 0.000 1.390 98 T HN 0.613 nan 8.240 nan 0.000 0.513 99 E N -0.019 119.270 120.200 -1.518 0.000 2.208 99 E HA 0.000 4.347 4.350 -0.005 0.000 0.193 99 E C 1.300 177.608 176.600 -0.487 0.000 0.988 99 E CA 0.652 56.439 56.400 -1.022 0.000 0.828 99 E CB 0.022 29.333 29.700 -0.650 0.000 0.763 99 E HN 0.452 nan 8.360 nan 0.000 0.478 100 K N 0.027 120.179 120.400 -0.413 0.000 2.437 100 K HA 0.161 4.478 4.320 -0.005 0.000 0.198 100 K C 0.321 176.809 176.600 -0.188 0.000 1.024 100 K CA 0.380 56.540 56.287 -0.211 0.000 1.148 100 K CB 1.119 33.547 32.500 -0.119 0.000 0.860 100 K HN 0.242 nan 8.250 nan 0.000 0.515 101 G N 0.891 109.497 108.800 -0.323 0.000 2.447 101 G HA2 -0.206 3.751 3.960 -0.005 0.000 0.220 101 G HA3 -0.206 3.751 3.960 -0.005 0.000 0.220 101 G C -0.850 173.753 174.900 -0.495 0.000 1.261 101 G CA -0.999 43.900 45.100 -0.335 0.000 1.000 101 G HN 0.051 nan 8.290 nan 0.000 0.515 102 F N -0.221 119.560 119.950 -0.282 0.000 2.380 102 F HA 0.865 5.389 4.527 -0.005 0.000 0.321 102 F C 0.455 175.890 175.800 -0.609 0.000 1.103 102 F CA -0.096 57.751 58.000 -0.257 0.000 1.067 102 F CB 1.325 40.218 39.000 -0.179 0.000 1.265 102 F HN 0.534 nan 8.300 nan 0.000 0.517 103 Y N -1.040 119.277 120.300 0.027 0.000 2.604 103 Y HA 0.272 4.820 4.550 -0.004 0.000 0.331 103 Y C -0.177 175.656 175.900 -0.111 0.000 1.158 103 Y CA -1.287 56.783 58.100 -0.051 0.000 1.056 103 Y CB 0.863 39.302 38.460 -0.035 0.000 1.330 103 Y HN 0.363 nan 8.280 nan 0.000 0.457 104 F N -0.252 119.815 119.950 0.194 0.000 2.416 104 F HA 0.099 4.623 4.527 -0.005 0.000 0.296 104 F C 0.792 176.632 175.800 0.067 0.000 1.099 104 F CA 0.881 58.940 58.000 0.099 0.000 1.427 104 F CB 0.385 39.427 39.000 0.070 0.000 1.079 104 F HN 0.295 nan 8.300 nan 0.000 0.536 105 E N -0.271 120.078 120.200 0.249 0.000 2.299 105 E HA 0.350 4.697 4.350 -0.005 0.000 0.265 105 E C -0.730 175.859 176.600 -0.019 0.000 0.911 105 E CA -0.808 55.651 56.400 0.100 0.000 0.789 105 E CB 2.390 32.136 29.700 0.076 0.000 1.246 105 E HN -0.327 nan 8.360 nan 0.000 0.427 106 V N 3.149 123.031 119.914 -0.054 0.000 2.387 106 V HA 0.151 4.268 4.120 -0.005 0.000 0.260 106 V C -2.059 173.902 176.094 -0.222 0.000 1.054 106 V CA -1.323 60.895 62.300 -0.137 0.000 0.967 106 V CB -0.035 31.712 31.823 -0.127 0.000 1.036 106 V HN 0.413 nan 8.190 nan 0.000 0.481 107 P HA 0.183 nan 4.420 nan 0.000 0.267 107 P C 0.624 177.775 177.300 -0.248 0.000 1.200 107 P CA 0.173 62.866 63.100 -0.678 0.000 0.772 107 P CB 0.508 31.151 31.700 -1.762 0.000 0.855 108 T N -3.692 110.797 114.554 -0.107 0.000 3.326 108 T HA 0.044 4.391 4.350 -0.005 0.000 0.302 108 T C 0.450 175.282 174.700 0.220 0.000 0.908 108 T CA -0.311 61.858 62.100 0.115 0.000 0.933 108 T CB -0.402 68.550 68.868 0.141 0.000 1.194 108 T HN 0.387 nan 8.240 nan 0.000 0.585 109 D N 0.447 120.978 120.400 0.217 0.000 2.349 109 D HA 0.163 4.800 4.640 -0.005 0.000 0.214 109 D C 0.079 176.654 176.300 0.459 0.000 1.063 109 D CA -0.029 54.176 54.000 0.342 0.000 0.847 109 D CB 0.627 41.549 40.800 0.205 0.000 0.933 109 D HN 0.516 nan 8.370 nan 0.000 0.513 110 D N -0.493 120.231 120.400 0.540 0.000 2.783 110 D HA -0.030 4.607 4.640 -0.005 0.000 0.253 110 D C -0.159 176.348 176.300 0.345 0.000 1.206 110 D CA -0.122 54.163 54.000 0.474 0.000 0.740 110 D CB 1.615 42.532 40.800 0.196 0.000 1.313 110 D HN -0.075 nan 8.370 nan 0.000 0.427 111 T N -1.054 113.578 114.554 0.130 0.000 3.069 111 T HA 0.356 4.703 4.350 -0.005 0.000 0.252 111 T C 1.520 176.125 174.700 -0.157 0.000 1.053 111 T CA 0.643 62.650 62.100 -0.154 0.000 0.964 111 T CB 0.404 68.974 68.868 -0.496 0.000 1.005 111 T HN 0.347 nan 8.240 nan 0.000 0.532 112 A N 0.510 123.220 122.820 -0.183 0.000 2.121 112 A HA 0.116 4.433 4.320 -0.005 0.000 0.218 112 A C 1.724 179.081 177.584 -0.377 0.000 1.154 112 A CA 0.611 52.484 52.037 -0.274 0.000 0.679 112 A CB -0.961 17.859 19.000 -0.299 0.000 0.795 112 A HN 0.597 nan 8.150 nan 0.000 0.458 113 Y N -1.341 118.675 120.300 -0.474 0.000 2.242 113 Y HA -0.090 4.457 4.550 -0.005 0.000 0.291 113 Y C 0.725 176.110 175.900 -0.857 0.000 1.137 113 Y CA 0.758 58.439 58.100 -0.698 0.000 1.181 113 Y CB -0.567 37.255 38.460 -1.064 0.000 0.989 113 Y HN 0.365 nan 8.280 nan 0.000 0.527 114 Y N -1.086 119.030 120.300 -0.306 0.000 2.300 114 Y HA 0.252 4.799 4.550 -0.005 0.000 0.328 114 Y C 0.038 175.645 175.900 -0.487 0.000 1.270 114 Y CA -1.708 56.107 58.100 -0.476 0.000 1.352 114 Y CB 0.184 38.365 38.460 -0.465 0.000 1.286 114 Y HN -0.253 nan 8.280 nan 0.000 0.536 115 F N 0.681 120.419 119.950 -0.353 0.000 2.450 115 F HA 0.288 4.812 4.527 -0.005 0.000 0.339 115 F C 0.465 175.908 175.800 -0.596 0.000 1.146 115 F CA -0.751 56.948 58.000 -0.501 0.000 1.267 115 F CB 0.448 39.036 39.000 -0.687 0.000 1.178 115 F HN 0.373 nan 8.300 nan 0.000 0.585 116 C N 4.124 123.402 119.300 -0.037 0.000 2.609 116 C HA 0.629 5.086 4.460 -0.005 0.000 0.313 116 C C -1.142 174.043 174.990 0.324 0.000 1.175 116 C CA -1.019 58.050 59.018 0.085 0.000 1.434 116 C CB 0.113 27.884 27.740 0.051 0.000 2.005 116 C HN 0.647 nan 8.230 nan 0.000 0.471 117 F N 8.397 128.530 119.950 0.304 0.000 2.434 117 F HA 0.461 4.985 4.527 -0.005 0.000 0.367 117 F C -1.408 174.528 175.800 0.226 0.000 1.093 117 F CA -2.243 55.927 58.000 0.284 0.000 1.085 117 F CB 1.483 40.660 39.000 0.296 0.000 1.322 117 F HN 0.517 nan 8.300 nan 0.000 0.452 118 P HA -0.170 nan 4.420 nan 0.000 0.215 118 P C -0.171 177.286 177.300 0.263 0.000 1.157 118 P CA 1.566 64.752 63.100 0.144 0.000 0.874 118 P CB 0.574 32.328 31.700 0.089 0.000 0.790 119 F N -1.841 118.042 119.950 -0.112 0.000 2.669 119 F HA 0.334 4.858 4.527 -0.005 0.000 0.315 119 F C -1.140 174.537 175.800 -0.205 0.000 1.109 119 F CA -0.892 57.039 58.000 -0.116 0.000 1.028 119 F CB 1.046 39.924 39.000 -0.204 0.000 1.287 119 F HN -0.375 nan 8.300 nan 0.000 0.452 120 L N 6.731 127.723 121.223 -0.386 0.000 2.363 120 L HA 0.242 4.579 4.340 -0.005 0.000 0.286 120 L C -0.434 176.366 176.870 -0.117 0.000 1.106 120 L CA -0.052 54.758 54.840 -0.050 0.000 0.859 120 L CB -0.167 41.851 42.059 -0.069 0.000 1.223 120 L HN 0.438 nan 8.230 nan 0.000 0.446 121 H N 3.792 123.027 119.070 0.274 0.000 2.519 121 H HA 0.174 4.727 4.556 -0.005 0.000 0.316 121 H C 0.755 176.190 175.328 0.179 0.000 1.065 121 H CA -0.317 55.890 56.048 0.264 0.000 1.264 121 H CB 1.642 31.543 29.762 0.232 0.000 1.413 121 H HN 0.524 nan 8.280 nan 0.000 0.465 122 R N 2.414 123.072 120.500 0.263 0.000 2.091 122 R HA -0.135 4.202 4.340 -0.005 0.000 0.238 122 R C 1.832 178.221 176.300 0.150 0.000 1.136 122 R CA 1.737 57.937 56.100 0.167 0.000 0.959 122 R CB -0.089 30.289 30.300 0.130 0.000 0.856 122 R HN 0.483 nan 8.270 nan 0.000 0.437 123 V N -1.894 118.114 119.914 0.158 0.000 2.913 123 V HA -0.086 4.031 4.120 -0.005 0.000 0.260 123 V C 0.884 177.041 176.094 0.105 0.000 1.098 123 V CA 1.876 64.237 62.300 0.102 0.000 1.121 123 V CB -0.177 31.685 31.823 0.066 0.000 0.714 123 V HN 0.153 nan 8.190 nan 0.000 0.487 124 D N -0.005 120.493 120.400 0.163 0.000 2.327 124 D HA 0.185 4.822 4.640 -0.005 0.000 0.205 124 D C 0.907 177.316 176.300 0.182 0.000 0.989 124 D CA -0.003 54.095 54.000 0.163 0.000 0.873 124 D CB 0.014 40.938 40.800 0.207 0.000 0.955 124 D HN 0.474 nan 8.370 nan 0.000 0.515 125 L N 1.829 123.164 121.223 0.185 0.000 2.678 125 L HA -0.064 4.273 4.340 -0.005 0.000 0.285 125 L C -0.103 176.867 176.870 0.167 0.000 1.233 125 L CA 0.156 55.106 54.840 0.183 0.000 0.920 125 L CB -0.210 41.923 42.059 0.123 0.000 1.176 125 L HN -0.152 nan 8.230 nan 0.000 0.495 126 F N 5.527 125.518 119.950 0.068 0.000 2.518 126 F HA 0.360 4.884 4.527 -0.005 0.000 0.359 126 F C 0.258 176.056 175.800 -0.004 0.000 1.118 126 F CA 0.119 58.140 58.000 0.035 0.000 1.287 126 F CB 0.439 39.453 39.000 0.022 0.000 1.132 126 F HN 0.702 nan 8.300 nan 0.000 0.587 127 E N 4.710 124.524 120.200 -0.644 0.000 2.415 127 E HA 0.565 4.912 4.350 -0.005 0.000 0.302 127 E C -2.141 174.195 176.600 -0.440 0.000 0.907 127 E CA -0.779 55.419 56.400 -0.337 0.000 0.798 127 E CB 1.048 30.656 29.700 -0.154 0.000 1.315 127 E HN 0.879 nan 8.360 nan 0.000 0.396 128 A N 4.941 127.633 122.820 -0.214 0.000 2.330 128 A HA 0.684 5.002 4.320 -0.005 0.000 0.327 128 A C -2.376 175.152 177.584 -0.093 0.000 1.155 128 A CA -1.692 50.276 52.037 -0.115 0.000 0.803 128 A CB 0.717 19.751 19.000 0.056 0.000 1.208 128 A HN 0.531 nan 8.150 nan 0.000 0.477 129 P HA -0.119 nan 4.420 nan 0.000 0.255 129 P C -0.065 177.059 177.300 -0.293 0.000 1.151 129 P CA 0.785 63.800 63.100 -0.142 0.000 0.767 129 P CB 0.427 32.027 31.700 -0.165 0.000 0.736 130 D N 4.231 124.583 120.400 -0.079 0.000 2.190 130 D HA -0.185 4.452 4.640 -0.005 0.000 0.200 130 D C 1.760 178.027 176.300 -0.055 0.000 0.992 130 D CA 1.349 55.317 54.000 -0.053 0.000 0.854 130 D CB -0.244 40.572 40.800 0.028 0.000 0.936 130 D HN 0.547 nan 8.370 nan 0.000 0.462 131 W N 0.877 122.155 121.300 -0.038 0.000 2.338 131 W HA -0.202 4.456 4.660 -0.005 0.000 0.304 131 W C 1.872 178.331 176.519 -0.099 0.000 1.212 131 W CA 1.432 58.738 57.345 -0.065 0.000 1.264 131 W CB -1.594 27.828 29.460 -0.063 0.000 1.142 131 W HN 0.014 nan 8.180 nan 0.000 0.512 132 V N 1.021 120.469 119.914 -0.777 0.000 2.546 132 V HA -0.285 3.832 4.120 -0.005 0.000 0.254 132 V C 2.326 178.237 176.094 -0.305 0.000 1.076 132 V CA 2.357 64.205 62.300 -0.753 0.000 1.087 132 V CB -1.029 30.012 31.823 -1.304 0.000 0.674 132 V HN 0.168 nan 8.190 nan 0.000 0.470 133 K N 0.262 120.529 120.400 -0.222 0.000 2.148 133 K HA -0.085 4.232 4.320 -0.005 0.000 0.204 133 K C 1.662 178.222 176.600 -0.067 0.000 1.050 133 K CA 1.634 57.852 56.287 -0.114 0.000 0.942 133 K CB -0.205 32.247 32.500 -0.079 0.000 0.724 133 K HN 0.536 nan 8.250 nan 0.000 0.446 134 D N -0.084 120.290 120.400 -0.043 0.000 2.367 134 D HA 0.015 4.652 4.640 -0.005 0.000 0.207 134 D C 0.314 176.589 176.300 -0.041 0.000 1.034 134 D CA 0.394 54.380 54.000 -0.023 0.000 0.861 134 D CB 0.371 41.173 40.800 0.003 0.000 0.943 134 D HN 0.002 nan 8.370 nan 0.000 0.515 135 T N 0.419 114.934 114.554 -0.065 0.000 2.813 135 T HA 0.319 4.666 4.350 -0.005 0.000 0.297 135 T C 0.173 174.755 174.700 -0.197 0.000 1.036 135 T CA -0.063 61.932 62.100 -0.174 0.000 1.044 135 T CB 1.891 70.587 68.868 -0.287 0.000 0.993 135 T HN -0.288 nan 8.240 nan 0.000 0.535 136 V N 2.032 121.784 119.914 -0.270 0.000 2.532 136 V HA 0.313 4.430 4.120 -0.005 0.000 0.294 136 V C -1.035 174.990 176.094 -0.116 0.000 1.036 136 V CA -1.076 61.156 62.300 -0.114 0.000 0.876 136 V CB 1.145 32.942 31.823 -0.042 0.000 1.012 136 V HN 0.846 nan 8.190 nan 0.000 0.432 137 W N 3.263 124.607 121.300 0.074 0.000 2.213 137 W HA 0.622 5.280 4.660 -0.004 0.000 0.356 137 W C -0.476 176.188 176.519 0.242 0.000 1.273 137 W CA -0.418 57.032 57.345 0.175 0.000 1.391 137 W CB 0.627 30.215 29.460 0.212 0.000 1.187 137 W HN 0.558 nan 8.180 nan 0.000 0.649 138 Y N 1.659 122.222 120.300 0.439 0.000 2.317 138 Y HA 0.159 4.706 4.550 -0.004 0.000 0.329 138 Y C -0.276 175.804 175.900 0.299 0.000 1.101 138 Y CA -1.176 57.099 58.100 0.292 0.000 1.228 138 Y CB 0.780 39.342 38.460 0.171 0.000 1.123 138 Y HN 0.440 nan 8.280 nan 0.000 0.457 139 Q N 6.203 126.134 119.800 0.218 0.000 2.304 139 Q HA 0.478 4.815 4.340 -0.005 0.000 0.260 139 Q C -1.256 174.714 176.000 -0.050 0.000 0.965 139 Q CA -0.064 55.813 55.803 0.124 0.000 0.898 139 Q CB 0.742 29.648 28.738 0.279 0.000 1.196 139 Q HN 0.769 nan 8.270 nan 0.000 0.402 140 I N 3.960 124.408 120.570 -0.203 0.000 2.474 140 I HA 0.268 4.435 4.170 -0.005 0.000 0.294 140 I C -0.963 174.990 176.117 -0.273 0.000 1.005 140 I CA -0.923 60.193 61.300 -0.307 0.000 1.113 140 I CB 1.456 39.172 38.000 -0.473 0.000 1.289 140 I HN 0.665 nan 8.210 nan 0.000 0.436 141 F N 8.842 128.491 119.950 -0.502 0.000 2.300 141 F HA 0.432 4.956 4.527 -0.005 0.000 0.364 141 F C -1.883 173.722 175.800 -0.325 0.000 1.090 141 F CA -2.437 55.379 58.000 -0.307 0.000 1.200 141 F CB 0.651 39.588 39.000 -0.106 0.000 1.493 141 F HN 0.256 nan 8.300 nan 0.000 0.518 142 P HA -0.301 nan 4.420 nan 0.000 0.222 142 P C 1.592 178.643 177.300 -0.415 0.000 1.159 142 P CA 1.641 64.381 63.100 -0.600 0.000 0.920 142 P CB 0.231 31.266 31.700 -1.109 0.000 0.793 143 E N -0.967 119.007 120.200 -0.375 0.000 2.219 143 E HA -0.206 4.142 4.350 -0.005 0.000 0.198 143 E C 1.264 178.032 176.600 0.279 0.000 0.998 143 E CA 1.133 57.615 56.400 0.137 0.000 0.818 143 E CB -0.048 29.777 29.700 0.208 0.000 0.741 143 E HN 0.173 nan 8.360 nan 0.000 0.477 144 R N -1.337 119.296 120.500 0.222 0.000 2.508 144 R HA 0.087 4.424 4.340 -0.005 0.000 0.300 144 R C 1.517 178.063 176.300 0.411 0.000 0.970 144 R CA -0.268 55.962 56.100 0.216 0.000 1.102 144 R CB -0.404 29.993 30.300 0.162 0.000 1.246 144 R HN 0.102 nan 8.270 nan 0.000 0.539 145 F N 1.478 121.539 119.950 0.185 0.000 2.074 145 F HA 0.299 4.823 4.527 -0.005 0.000 0.290 145 F C 0.314 176.360 175.800 0.411 0.000 1.118 145 F CA 0.485 58.589 58.000 0.173 0.000 1.199 145 F CB 0.273 39.272 39.000 -0.001 0.000 1.012 145 F HN -0.037 nan 8.300 nan 0.000 0.472 146 A N 0.221 123.110 122.820 0.116 0.000 2.530 146 A HA 0.355 4.672 4.320 -0.005 0.000 0.297 146 A C -1.305 176.088 177.584 -0.318 0.000 1.059 146 A CA -0.602 51.168 52.037 -0.444 0.000 0.782 146 A CB -0.100 18.619 19.000 -0.468 0.000 1.301 146 A HN 0.226 nan 8.150 nan 0.000 0.394 147 N N 1.976 120.341 118.700 -0.559 0.000 2.739 147 N HA 0.341 5.079 4.740 -0.005 0.000 0.266 147 N C 1.147 176.567 175.510 -0.150 0.000 1.168 147 N CA 0.706 53.657 53.050 -0.165 0.000 1.055 147 N CB 0.502 38.969 38.487 -0.034 0.000 1.393 147 N HN 0.732 nan 8.380 nan 0.000 0.514 148 G N 1.995 110.741 108.800 -0.090 0.000 3.026 148 G HA2 -0.078 3.879 3.960 -0.005 0.000 0.208 148 G HA3 -0.078 3.879 3.960 -0.005 0.000 0.208 148 G C 0.190 175.066 174.900 -0.040 0.000 1.169 148 G CA -0.247 44.800 45.100 -0.088 0.000 0.788 148 G HN 0.632 nan 8.290 nan 0.000 0.533 149 N N -0.385 118.314 118.700 -0.002 0.000 2.932 149 N HA 0.146 4.883 4.740 -0.005 0.000 0.242 149 N C -2.748 172.794 175.510 0.052 0.000 1.351 149 N CA -0.794 52.271 53.050 0.024 0.000 0.785 149 N CB 1.947 40.458 38.487 0.040 0.000 1.501 149 N HN -0.231 nan 8.380 nan 0.000 0.584 150 P HA -0.085 nan 4.420 nan 0.000 0.219 150 P C 1.566 178.901 177.300 0.058 0.000 1.150 150 P CA 1.158 64.293 63.100 0.058 0.000 0.814 150 P CB 0.239 31.965 31.700 0.044 0.000 0.787 151 S N 0.296 116.025 115.700 0.049 0.000 2.440 151 S HA -0.191 4.276 4.470 -0.005 0.000 0.240 151 S C 1.638 176.276 174.600 0.063 0.000 1.014 151 S CA 1.577 59.806 58.200 0.047 0.000 0.980 151 S CB -1.527 61.697 63.200 0.040 0.000 0.775 151 S HN 0.381 nan 8.310 nan 0.000 0.499 152 I N -1.570 119.052 120.570 0.086 0.000 4.025 152 I HA 0.374 4.541 4.170 -0.005 0.000 0.336 152 I C -0.363 175.844 176.117 0.151 0.000 1.390 152 I CA -0.648 60.728 61.300 0.128 0.000 1.099 152 I CB 0.259 38.343 38.000 0.140 0.000 1.049 152 I HN -0.037 nan 8.210 nan 0.000 0.394 153 S N 5.634 121.390 115.700 0.093 0.000 2.488 153 S HA 0.245 4.712 4.470 -0.005 0.000 0.278 153 S C -2.031 172.514 174.600 -0.092 0.000 1.259 153 S CA -0.744 57.485 58.200 0.048 0.000 1.061 153 S CB -0.121 63.136 63.200 0.094 0.000 0.910 153 S HN 0.308 nan 8.310 nan 0.000 0.491 154 P HA -0.063 nan 4.420 nan 0.000 0.266 154 P C -0.382 176.756 177.300 -0.270 0.000 1.186 154 P CA -0.041 62.717 63.100 -0.571 0.000 0.767 154 P CB 0.467 31.475 31.700 -1.153 0.000 0.820 155 E N 1.116 121.199 120.200 -0.194 0.000 2.417 155 E HA 0.234 4.581 4.350 -0.005 0.000 0.261 155 E C 1.467 178.017 176.600 -0.084 0.000 1.000 155 E CA 0.890 57.232 56.400 -0.096 0.000 0.919 155 E CB -0.142 29.522 29.700 -0.060 0.000 0.955 155 E HN 0.838 nan 8.360 nan 0.000 0.455 156 G N 2.682 111.457 108.800 -0.043 0.000 2.316 156 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.203 156 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.203 156 G C 0.366 175.251 174.900 -0.024 0.000 0.999 156 G CA -0.051 45.038 45.100 -0.018 0.000 0.649 156 G HN 0.442 nan 8.290 nan 0.000 0.489 157 S N 2.848 118.535 115.700 -0.022 0.000 2.702 157 S HA 0.252 4.719 4.470 -0.005 0.000 0.314 157 S C 0.961 175.509 174.600 -0.088 0.000 1.244 157 S CA 0.127 58.312 58.200 -0.025 0.000 1.058 157 S CB 0.489 63.722 63.200 0.054 0.000 0.783 157 S HN 0.493 nan 8.310 nan 0.000 0.503 158 R N 2.805 123.129 120.500 -0.294 0.000 2.560 158 R HA 0.301 4.638 4.340 -0.005 0.000 0.270 158 R C -2.616 173.658 176.300 -0.044 0.000 1.074 158 R CA -2.287 53.655 56.100 -0.264 0.000 1.140 158 R CB -0.703 29.271 30.300 -0.544 0.000 1.073 158 R HN 0.322 nan 8.270 nan 0.000 0.527 159 P HA -0.089 nan 4.420 nan 0.000 0.264 159 P C -0.117 177.428 177.300 0.409 0.000 1.193 159 P CA -0.026 63.209 63.100 0.226 0.000 0.763 159 P CB 0.340 32.139 31.700 0.165 0.000 0.810 160 W N 4.074 125.560 121.300 0.309 0.000 2.493 160 W HA -0.025 4.633 4.660 -0.004 0.000 0.337 160 W C 1.111 177.757 176.519 0.212 0.000 1.234 160 W CA 2.068 59.612 57.345 0.332 0.000 1.286 160 W CB -0.340 29.238 29.460 0.196 0.000 1.188 160 W HN 0.859 nan 8.180 nan 0.000 0.564 161 G N 2.814 111.298 108.800 -0.527 0.000 2.270 161 G HA2 -0.467 3.490 3.960 -0.005 0.000 0.268 161 G HA3 -0.467 3.490 3.960 -0.005 0.000 0.268 161 G C 1.349 176.223 174.900 -0.044 0.000 0.982 161 G CA 1.170 46.041 45.100 -0.382 0.000 0.628 161 G HN 0.751 nan 8.290 nan 0.000 0.544 162 S N 0.881 116.670 115.700 0.147 0.000 2.427 162 S HA -0.122 4.345 4.470 -0.005 0.000 0.231 162 S C 1.384 176.060 174.600 0.128 0.000 1.045 162 S CA 2.209 60.502 58.200 0.154 0.000 1.154 162 S CB -0.289 63.019 63.200 0.180 0.000 1.093 162 S HN 1.009 nan 8.310 nan 0.000 0.422 163 E N 0.269 120.591 120.200 0.204 0.000 2.285 163 E HA 0.419 4.766 4.350 -0.005 0.000 0.254 163 E C -1.234 175.468 176.600 0.170 0.000 1.011 163 E CA -0.877 55.610 56.400 0.145 0.000 0.873 163 E CB 0.175 29.936 29.700 0.101 0.000 1.229 163 E HN 0.144 nan 8.360 nan 0.000 0.422 164 D N 1.418 121.878 120.400 0.101 0.000 2.389 164 D HA 0.202 4.839 4.640 -0.005 0.000 0.247 164 D C -2.296 174.080 176.300 0.127 0.000 1.128 164 D CA -1.244 52.798 54.000 0.072 0.000 0.884 164 D CB 0.728 41.546 40.800 0.030 0.000 1.194 164 D HN 0.120 nan 8.370 nan 0.000 0.441 165 P HA 0.081 nan 4.420 nan 0.000 0.264 165 P C -0.586 176.768 177.300 0.091 0.000 1.193 165 P CA -0.111 63.080 63.100 0.151 0.000 0.763 165 P CB 0.576 32.318 31.700 0.070 0.000 0.810 166 T N 0.369 114.972 114.554 0.082 0.000 2.940 166 T HA 0.486 4.833 4.350 -0.005 0.000 0.288 166 T C -2.129 172.583 174.700 0.021 0.000 1.045 166 T CA -2.320 59.798 62.100 0.031 0.000 1.018 166 T CB 1.357 70.227 68.868 0.002 0.000 1.151 166 T HN -0.009 nan 8.240 nan 0.000 0.529 167 P HA 0.024 nan 4.420 nan 0.000 0.222 167 P C 1.151 178.432 177.300 -0.031 0.000 1.147 167 P CA 1.037 64.159 63.100 0.037 0.000 0.790 167 P CB -0.006 31.722 31.700 0.046 0.000 0.780 168 T N -5.784 108.714 114.554 -0.093 0.000 3.084 168 T HA 0.201 4.548 4.350 -0.005 0.000 0.270 168 T C 0.614 175.089 174.700 -0.375 0.000 1.008 168 T CA -0.361 61.621 62.100 -0.196 0.000 0.900 168 T CB -0.509 68.313 68.868 -0.078 0.000 1.084 168 T HN 0.037 nan 8.240 nan 0.000 0.538 169 S N 0.844 116.351 115.700 -0.323 0.000 2.632 169 S HA 0.748 5.215 4.470 -0.005 0.000 0.271 169 S C -0.839 173.435 174.600 -0.543 0.000 1.260 169 S CA -0.665 57.334 58.200 -0.337 0.000 1.010 169 S CB 0.386 63.478 63.200 -0.180 0.000 0.965 169 S HN 0.245 nan 8.310 nan 0.000 0.534 170 F N -0.267 119.595 119.950 -0.148 0.000 2.588 170 F HA 0.605 5.129 4.527 -0.005 0.000 0.314 170 F C -0.151 175.523 175.800 -0.209 0.000 1.069 170 F CA -1.174 56.805 58.000 -0.036 0.000 0.931 170 F CB 1.760 40.725 39.000 -0.057 0.000 1.260 170 F HN 0.586 nan 8.300 nan 0.000 0.465 171 F N 0.042 120.161 119.950 0.282 0.000 2.798 171 F HA 0.358 4.882 4.527 -0.005 0.000 0.328 171 F C 1.358 177.391 175.800 0.389 0.000 1.098 171 F CA 0.066 58.204 58.000 0.229 0.000 1.172 171 F CB 0.983 39.967 39.000 -0.027 0.000 1.072 171 F HN 0.681 nan 8.300 nan 0.000 0.555 172 G N 0.838 109.943 108.800 0.507 0.000 2.132 172 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.234 172 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.234 172 G C 0.670 175.841 174.900 0.451 0.000 0.989 172 G CA -0.220 45.125 45.100 0.408 0.000 0.676 172 G HN 0.706 nan 8.290 nan 0.000 0.522 173 G N 0.134 109.289 108.800 0.592 0.000 2.491 173 G HA2 0.580 4.537 3.960 -0.005 0.000 0.242 173 G HA3 0.580 4.537 3.960 -0.005 0.000 0.242 173 G C -0.091 174.956 174.900 0.245 0.000 1.266 173 G CA 0.725 46.093 45.100 0.447 0.000 0.844 173 G HN 1.038 nan 8.290 nan 0.000 0.571 174 D N 0.073 120.541 120.400 0.113 0.000 2.602 174 D HA 0.199 4.836 4.640 -0.005 0.000 0.236 174 D C 1.149 177.437 176.300 -0.020 0.000 1.209 174 D CA -0.955 53.075 54.000 0.051 0.000 0.831 174 D CB 0.780 41.683 40.800 0.172 0.000 1.478 174 D HN 0.184 nan 8.370 nan 0.000 0.438 175 L N -0.630 120.554 121.223 -0.065 0.000 2.137 175 L HA -0.247 4.090 4.340 -0.005 0.000 0.213 175 L C 2.300 179.182 176.870 0.021 0.000 1.085 175 L CA 1.521 56.335 54.840 -0.043 0.000 0.760 175 L CB -0.490 41.558 42.059 -0.017 0.000 0.893 175 L HN 0.528 nan 8.230 nan 0.000 0.434 176 Q N 0.566 120.388 119.800 0.037 0.000 2.170 176 Q HA -0.139 4.198 4.340 -0.005 0.000 0.203 176 Q C 2.133 178.144 176.000 0.018 0.000 0.976 176 Q CA 1.926 57.745 55.803 0.026 0.000 0.858 176 Q CB -0.592 28.161 28.738 0.024 0.000 0.907 176 Q HN 0.414 nan 8.270 nan 0.000 0.433 177 G N 0.394 109.216 108.800 0.038 0.000 2.418 177 G HA2 -0.206 3.752 3.960 -0.005 0.000 0.217 177 G HA3 -0.206 3.752 3.960 -0.005 0.000 0.217 177 G C 1.456 176.476 174.900 0.200 0.000 1.158 177 G CA 0.921 46.055 45.100 0.057 0.000 0.771 177 G HN 0.430 nan 8.290 nan 0.000 0.545 178 I N 0.614 121.339 120.570 0.258 0.000 2.179 178 I HA -0.141 4.027 4.170 -0.005 0.000 0.242 178 I C 2.616 178.847 176.117 0.190 0.000 1.088 178 I CA 0.882 62.386 61.300 0.340 0.000 1.357 178 I CB -0.227 37.854 38.000 0.135 0.000 1.051 178 I HN 0.138 nan 8.210 nan 0.000 0.409 179 I N 0.729 121.347 120.570 0.081 0.000 2.361 179 I HA -0.282 3.885 4.170 -0.005 0.000 0.251 179 I C 1.602 177.711 176.117 -0.013 0.000 1.133 179 I CA 1.234 62.551 61.300 0.028 0.000 1.413 179 I CB -0.476 37.529 38.000 0.008 0.000 1.073 179 I HN 0.229 nan 8.210 nan 0.000 0.424 180 D N -0.622 119.749 120.400 -0.049 0.000 2.347 180 D HA -0.073 4.564 4.640 -0.005 0.000 0.215 180 D C 1.454 177.494 176.300 -0.433 0.000 0.976 180 D CA 1.092 54.954 54.000 -0.229 0.000 0.884 180 D CB -0.041 40.577 40.800 -0.304 0.000 0.915 180 D HN 0.440 nan 8.370 nan 0.000 0.526 181 H N -0.434 118.568 119.070 -0.113 0.000 2.662 181 H HA 0.229 4.782 4.556 -0.005 0.000 0.268 181 H C 1.827 177.231 175.328 0.126 0.000 1.152 181 H CA -0.146 55.834 56.048 -0.115 0.000 1.072 181 H CB 0.924 30.494 29.762 -0.320 0.000 1.660 181 H HN 0.067 nan 8.280 nan 0.000 0.584 182 L N 0.276 121.593 121.223 0.156 0.000 2.042 182 L HA -0.206 4.132 4.340 -0.005 0.000 0.210 182 L C 1.969 178.894 176.870 0.092 0.000 1.076 182 L CA 1.359 56.271 54.840 0.119 0.000 0.749 182 L CB -0.117 41.971 42.059 0.047 0.000 0.893 182 L HN 0.220 nan 8.230 nan 0.000 0.432 183 D N -0.711 119.729 120.400 0.067 0.000 2.092 183 D HA -0.274 4.363 4.640 -0.005 0.000 0.193 183 D C 1.857 178.223 176.300 0.111 0.000 0.994 183 D CA 1.613 55.647 54.000 0.056 0.000 0.828 183 D CB -0.385 40.431 40.800 0.028 0.000 0.963 183 D HN 0.316 nan 8.370 nan 0.000 0.450 184 Y N 1.995 122.344 120.300 0.081 0.000 2.030 184 Y HA -0.292 4.255 4.550 -0.005 0.000 0.272 184 Y C 2.333 178.310 175.900 0.129 0.000 1.185 184 Y CA 1.599 59.799 58.100 0.167 0.000 1.120 184 Y CB -0.752 37.898 38.460 0.317 0.000 0.955 184 Y HN -0.064 nan 8.280 nan 0.000 0.495 185 L N -0.988 120.199 121.223 -0.060 0.000 2.012 185 L HA -0.251 4.086 4.340 -0.005 0.000 0.210 185 L C 2.410 179.153 176.870 -0.210 0.000 1.073 185 L CA 1.455 56.124 54.840 -0.285 0.000 0.748 185 L CB -0.927 41.033 42.059 -0.165 0.000 0.891 185 L HN 0.156 nan 8.230 nan 0.000 0.431 186 V N 0.117 119.974 119.914 -0.094 0.000 2.568 186 V HA -0.317 3.800 4.120 -0.005 0.000 0.253 186 V C 2.086 178.136 176.094 -0.075 0.000 1.072 186 V CA 2.132 64.388 62.300 -0.073 0.000 1.084 186 V CB -0.601 31.201 31.823 -0.035 0.000 0.676 186 V HN 0.547 nan 8.190 nan 0.000 0.469 187 D N -0.429 119.926 120.400 -0.074 0.000 2.137 187 D HA -0.152 4.486 4.640 -0.005 0.000 0.202 187 D C 1.978 178.233 176.300 -0.075 0.000 0.970 187 D CA 0.705 54.681 54.000 -0.040 0.000 0.837 187 D CB -0.055 40.759 40.800 0.024 0.000 0.981 187 D HN 0.239 nan 8.370 nan 0.000 0.475 188 L N -0.228 120.875 121.223 -0.200 0.000 2.042 188 L HA 0.096 4.433 4.340 -0.005 0.000 0.210 188 L C 1.861 178.624 176.870 -0.179 0.000 1.076 188 L CA 2.447 57.122 54.840 -0.275 0.000 0.749 188 L CB -0.450 41.328 42.059 -0.469 0.000 0.893 188 L HN 0.425 nan 8.230 nan 0.000 0.432 189 G N -2.586 106.127 108.800 -0.146 0.000 2.273 189 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.162 189 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.162 189 G C 0.208 175.051 174.900 -0.096 0.000 1.006 189 G CA -0.068 44.972 45.100 -0.100 0.000 0.704 189 G HN 0.136 nan 8.290 nan 0.000 0.487 190 I N 2.536 123.036 120.570 -0.116 0.000 2.880 190 I HA 0.231 4.398 4.170 -0.005 0.000 0.296 190 I C 1.589 177.646 176.117 -0.100 0.000 1.220 190 I CA 1.873 63.122 61.300 -0.085 0.000 1.435 190 I CB 0.395 38.328 38.000 -0.112 0.000 1.339 190 I HN 0.429 nan 8.210 nan 0.000 0.583 191 T N 0.610 115.087 114.554 -0.129 0.000 3.332 191 T HA 0.510 4.857 4.350 -0.005 0.000 0.304 191 T C 0.247 174.784 174.700 -0.273 0.000 0.971 191 T CA -0.112 61.887 62.100 -0.168 0.000 0.954 191 T CB 0.037 68.812 68.868 -0.155 0.000 1.175 191 T HN 0.974 nan 8.240 nan 0.000 0.519 192 G N 0.999 109.642 108.800 -0.262 0.000 2.750 192 G HA2 0.563 4.520 3.960 -0.005 0.000 0.298 192 G HA3 0.563 4.520 3.960 -0.005 0.000 0.298 192 G C -1.516 173.482 174.900 0.163 0.000 1.412 192 G CA -0.817 44.071 45.100 -0.355 0.000 1.078 192 G HN 0.376 nan 8.290 nan 0.000 0.573 193 I N 2.414 123.176 120.570 0.319 0.000 2.362 193 I HA 0.302 4.469 4.170 -0.005 0.000 0.289 193 I C -0.891 175.560 176.117 0.556 0.000 0.994 193 I CA -1.073 60.462 61.300 0.393 0.000 1.158 193 I CB 1.856 39.944 38.000 0.146 0.000 1.315 193 I HN 0.561 nan 8.210 nan 0.000 0.451 194 Y N 8.089 128.640 120.300 0.419 0.000 2.335 194 Y HA 0.663 5.210 4.550 -0.005 0.000 0.339 194 Y C -1.412 174.529 175.900 0.068 0.000 0.987 194 Y CA -1.197 57.026 58.100 0.206 0.000 1.140 194 Y CB 0.839 39.391 38.460 0.153 0.000 1.173 194 Y HN 0.381 nan 8.280 nan 0.000 0.486 195 L N 5.804 126.947 121.223 -0.133 0.000 2.334 195 L HA 0.569 4.906 4.340 -0.005 0.000 0.272 195 L C 0.548 177.135 176.870 -0.472 0.000 1.020 195 L CA -1.098 53.519 54.840 -0.371 0.000 0.812 195 L CB 2.133 44.029 42.059 -0.272 0.000 1.264 195 L HN 0.753 nan 8.230 nan 0.000 0.439 196 T N -0.958 113.307 114.554 -0.483 0.000 2.788 196 T HA 0.359 4.706 4.350 -0.005 0.000 0.280 196 T C -2.548 171.916 174.700 -0.394 0.000 0.984 196 T CA -1.899 59.981 62.100 -0.368 0.000 0.972 196 T CB 0.546 69.274 68.868 -0.233 0.000 1.039 196 T HN 0.265 nan 8.240 nan 0.000 0.530 197 P HA 0.017 nan 4.420 nan 0.000 0.261 197 P C 0.422 177.506 177.300 -0.359 0.000 1.158 197 P CA 0.469 63.246 63.100 -0.538 0.000 0.758 197 P CB -0.007 31.295 31.700 -0.664 0.000 0.763 198 I N -1.592 118.710 120.570 -0.447 0.000 4.526 198 I HA 0.267 4.435 4.170 -0.005 0.000 0.330 198 I C -0.112 176.005 176.117 0.001 0.000 1.323 198 I CA -0.182 61.084 61.300 -0.056 0.000 1.218 198 I CB 0.040 37.993 38.000 -0.078 0.000 1.233 198 I HN -0.100 nan 8.210 nan 0.000 0.430 199 F N 3.112 123.002 119.950 -0.099 0.000 2.518 199 F HA 0.333 4.857 4.527 -0.005 0.000 0.359 199 F C 1.329 177.079 175.800 -0.083 0.000 1.118 199 F CA -0.889 57.075 58.000 -0.060 0.000 1.287 199 F CB 0.022 38.985 39.000 -0.061 0.000 1.132 199 F HN 0.072 nan 8.300 nan 0.000 0.587 200 R N 1.723 122.315 120.500 0.154 0.000 2.489 200 R HA 0.107 4.444 4.340 -0.005 0.000 0.287 200 R C -0.322 175.983 176.300 0.009 0.000 0.902 200 R CA 0.726 56.841 56.100 0.025 0.000 1.136 200 R CB -0.053 30.278 30.300 0.052 0.000 0.872 200 R HN 0.754 nan 8.270 nan 0.000 0.421 201 S N 3.756 119.431 115.700 -0.041 0.000 2.537 201 S HA 0.398 4.865 4.470 -0.005 0.000 0.271 201 S C -2.308 172.293 174.600 0.001 0.000 1.148 201 S CA -1.441 56.755 58.200 -0.006 0.000 0.868 201 S CB 1.970 65.157 63.200 -0.022 0.000 1.115 201 S HN 0.472 nan 8.310 nan 0.000 0.461 202 P HA -0.052 nan 4.420 nan 0.000 0.213 202 P C 0.688 178.056 177.300 0.113 0.000 1.170 202 P CA 1.151 64.295 63.100 0.074 0.000 0.898 202 P CB -0.262 31.492 31.700 0.090 0.000 0.787 203 S N 0.464 116.184 115.700 0.032 0.000 2.611 203 S HA -0.044 4.423 4.470 -0.005 0.000 0.252 203 S C 1.200 175.821 174.600 0.035 0.000 1.369 203 S CA 0.320 58.474 58.200 -0.076 0.000 0.975 203 S CB -0.386 62.483 63.200 -0.552 0.000 0.937 203 S HN 0.193 nan 8.310 nan 0.000 0.584 204 N N -0.117 118.516 118.700 -0.112 0.000 2.392 204 N HA -0.016 4.721 4.740 -0.005 0.000 0.177 204 N C 1.010 176.568 175.510 0.079 0.000 1.066 204 N CA 1.068 54.169 53.050 0.084 0.000 0.895 204 N CB -0.811 37.539 38.487 -0.229 0.000 0.988 204 N HN 0.923 nan 8.380 nan 0.000 0.457 205 H N -1.118 118.090 119.070 0.231 0.000 2.520 205 H HA 0.411 4.964 4.556 -0.005 0.000 0.279 205 H C 0.052 175.382 175.328 0.004 0.000 0.990 205 H CA 0.148 56.369 56.048 0.289 0.000 1.288 205 H CB 0.299 30.469 29.762 0.680 0.000 1.446 205 H HN -0.128 nan 8.280 nan 0.000 0.538 206 K N -0.667 119.799 120.400 0.111 0.000 3.339 206 K HA -0.233 4.084 4.320 -0.005 0.000 0.299 206 K C -0.512 176.087 176.600 -0.002 0.000 1.270 206 K CA 0.872 57.158 56.287 -0.002 0.000 0.875 206 K CB -2.851 29.565 32.500 -0.140 0.000 1.298 206 K HN 0.492 nan 8.250 nan 0.000 0.485 207 Y N 1.507 122.102 120.300 0.493 0.000 2.490 207 Y HA -0.003 4.544 4.550 -0.004 0.000 0.281 207 Y C 0.837 176.810 175.900 0.122 0.000 1.174 207 Y CA 0.534 58.739 58.100 0.176 0.000 1.295 207 Y CB 0.358 38.825 38.460 0.012 0.000 1.062 207 Y HN 0.152 nan 8.280 nan 0.000 0.522 208 D N -0.774 119.798 120.400 0.288 0.000 2.634 208 D HA 0.089 4.726 4.640 -0.005 0.000 0.318 208 D C -0.365 175.989 176.300 0.090 0.000 1.226 208 D CA -0.345 53.785 54.000 0.216 0.000 0.899 208 D CB -0.241 40.735 40.800 0.293 0.000 1.025 208 D HN -0.101 nan 8.370 nan 0.000 0.501 209 T N 0.398 114.926 114.554 -0.042 0.000 2.903 209 T HA 0.218 4.565 4.350 -0.005 0.000 0.299 209 T C 1.308 175.978 174.700 -0.050 0.000 1.041 209 T CA 0.387 62.370 62.100 -0.195 0.000 1.138 209 T CB 1.348 69.791 68.868 -0.709 0.000 1.040 209 T HN 0.500 nan 8.240 nan 0.000 0.524 210 A N 2.181 125.015 122.820 0.024 0.000 1.963 210 A HA 0.319 4.636 4.320 -0.005 0.000 0.207 210 A C 0.779 178.552 177.584 0.315 0.000 1.243 210 A CA 0.180 52.329 52.037 0.187 0.000 0.728 210 A CB 0.422 19.502 19.000 0.133 0.000 0.895 210 A HN 0.735 nan 8.150 nan 0.000 0.467 211 D N -2.001 118.533 120.400 0.223 0.000 2.613 211 D HA 0.331 4.968 4.640 -0.005 0.000 0.230 211 D C -0.823 175.655 176.300 0.297 0.000 1.365 211 D CA -0.529 53.700 54.000 0.383 0.000 0.976 211 D CB 0.406 41.397 40.800 0.318 0.000 1.415 211 D HN 0.125 nan 8.370 nan 0.000 0.589 212 Y N 2.006 122.542 120.300 0.393 0.000 2.632 212 Y HA 0.110 4.657 4.550 -0.005 0.000 0.301 212 Y C 1.210 176.926 175.900 -0.307 0.000 1.172 212 Y CA 0.544 58.687 58.100 0.072 0.000 1.328 212 Y CB -0.070 38.446 38.460 0.093 0.000 1.016 212 Y HN 0.356 nan 8.280 nan 0.000 0.529 213 F N -0.676 119.402 119.950 0.214 0.000 2.661 213 F HA 0.240 4.764 4.527 -0.005 0.000 0.306 213 F C 0.308 176.209 175.800 0.168 0.000 1.094 213 F CA -0.319 57.710 58.000 0.048 0.000 1.254 213 F CB 0.471 39.360 39.000 -0.186 0.000 1.040 213 F HN -0.162 nan 8.300 nan 0.000 0.562 214 E N 0.490 120.908 120.200 0.364 0.000 2.210 214 E HA 0.401 4.748 4.350 -0.005 0.000 0.266 214 E C -0.907 175.927 176.600 0.390 0.000 0.883 214 E CA -0.778 55.831 56.400 0.349 0.000 0.761 214 E CB 3.092 32.934 29.700 0.237 0.000 1.156 214 E HN -0.228 nan 8.360 nan 0.000 0.412 215 V N 3.337 123.484 119.914 0.389 0.000 2.470 215 V HA -0.052 4.065 4.120 -0.005 0.000 0.276 215 V C 0.569 176.768 176.094 0.175 0.000 1.040 215 V CA -0.150 62.347 62.300 0.328 0.000 1.008 215 V CB 0.759 32.750 31.823 0.280 0.000 0.990 215 V HN 0.735 nan 8.190 nan 0.000 0.477 216 D N 8.642 129.098 120.400 0.094 0.000 2.662 216 D HA -0.051 4.586 4.640 -0.005 0.000 0.233 216 D C -0.993 175.221 176.300 -0.143 0.000 1.129 216 D CA -0.779 53.142 54.000 -0.133 0.000 0.851 216 D CB 1.477 41.995 40.800 -0.470 0.000 1.152 216 D HN 0.347 nan 8.370 nan 0.000 0.507 217 P HA -0.207 nan 4.420 nan 0.000 0.217 217 P C 0.813 177.985 177.300 -0.213 0.000 1.148 217 P CA 1.424 64.380 63.100 -0.240 0.000 0.834 217 P CB 0.028 31.508 31.700 -0.368 0.000 0.783 218 H N -2.644 116.373 119.070 -0.090 0.000 2.547 218 H HA 0.102 4.655 4.556 -0.005 0.000 0.272 218 H C 1.580 177.021 175.328 0.188 0.000 0.989 218 H CA 0.505 56.532 56.048 -0.036 0.000 1.214 218 H CB -0.350 29.310 29.762 -0.169 0.000 1.389 218 H HN 0.181 nan 8.280 nan 0.000 0.577 219 F N 0.108 120.112 119.950 0.091 0.000 2.582 219 F HA 0.365 4.889 4.527 -0.005 0.000 0.290 219 F C 1.707 177.540 175.800 0.055 0.000 1.115 219 F CA 0.642 58.681 58.000 0.065 0.000 1.445 219 F CB 0.380 39.392 39.000 0.020 0.000 1.126 219 F HN 0.267 nan 8.300 nan 0.000 0.574 220 G N -0.080 108.865 108.800 0.241 0.000 2.291 220 G HA2 0.247 4.204 3.960 -0.005 0.000 0.249 220 G HA3 0.247 4.204 3.960 -0.005 0.000 0.249 220 G C -2.031 172.958 174.900 0.148 0.000 1.340 220 G CA -0.338 44.860 45.100 0.163 0.000 1.017 220 G HN 0.219 nan 8.290 nan 0.000 0.470 221 D N -1.294 119.195 120.400 0.148 0.000 2.610 221 D HA 0.693 5.331 4.640 -0.005 0.000 0.271 221 D C 0.818 177.247 176.300 0.215 0.000 1.174 221 D CA -0.750 53.352 54.000 0.170 0.000 0.949 221 D CB 1.228 42.113 40.800 0.141 0.000 1.430 221 D HN 0.375 nan 8.370 nan 0.000 0.467 222 K N 0.092 120.660 120.400 0.280 0.000 2.052 222 K HA -0.239 4.078 4.320 -0.005 0.000 0.215 222 K C 1.654 178.493 176.600 0.398 0.000 1.053 222 K CA 2.048 58.598 56.287 0.437 0.000 0.934 222 K CB -0.278 32.525 32.500 0.505 0.000 0.717 222 K HN 0.653 nan 8.250 nan 0.000 0.450 223 E N -0.415 119.938 120.200 0.256 0.000 2.070 223 E HA -0.219 4.128 4.350 -0.005 0.000 0.197 223 E C 1.444 178.147 176.600 0.172 0.000 1.004 223 E CA 1.944 58.455 56.400 0.185 0.000 0.805 223 E CB -0.005 29.770 29.700 0.125 0.000 0.744 223 E HN 0.360 nan 8.360 nan 0.000 0.451 224 T N 1.251 115.900 114.554 0.158 0.000 2.904 224 T HA -0.117 4.230 4.350 -0.005 0.000 0.267 224 T C 1.716 176.491 174.700 0.124 0.000 1.059 224 T CA 0.838 63.011 62.100 0.123 0.000 1.137 224 T CB -0.154 68.779 68.868 0.108 0.000 0.879 224 T HN 0.109 nan 8.240 nan 0.000 0.467 225 L N 1.592 122.913 121.223 0.162 0.000 1.988 225 L HA 0.084 4.421 4.340 -0.005 0.000 0.207 225 L C 2.376 179.362 176.870 0.193 0.000 1.071 225 L CA 1.878 56.792 54.840 0.123 0.000 0.744 225 L CB -0.638 41.437 42.059 0.027 0.000 0.893 225 L HN 0.010 nan 8.230 nan 0.000 0.433 226 K N -1.231 119.387 120.400 0.362 0.000 2.034 226 K HA -0.294 4.023 4.320 -0.005 0.000 0.214 226 K C 2.179 178.869 176.600 0.150 0.000 1.051 226 K CA 2.386 58.864 56.287 0.319 0.000 0.931 226 K CB -0.581 32.076 32.500 0.262 0.000 0.715 226 K HN 0.563 nan 8.250 nan 0.000 0.446 227 T N 0.742 115.366 114.554 0.117 0.000 2.759 227 T HA -0.165 4.182 4.350 -0.005 0.000 0.269 227 T C 1.858 176.581 174.700 0.039 0.000 1.042 227 T CA 1.363 63.502 62.100 0.066 0.000 1.140 227 T CB -0.188 68.714 68.868 0.055 0.000 0.864 227 T HN 0.269 nan 8.240 nan 0.000 0.455 228 L N 0.923 122.170 121.223 0.040 0.000 1.976 228 L HA 0.098 4.435 4.340 -0.005 0.000 0.209 228 L C 2.376 179.222 176.870 -0.039 0.000 1.071 228 L CA 1.804 56.647 54.840 0.004 0.000 0.746 228 L CB -0.815 41.245 42.059 0.001 0.000 0.890 228 L HN 0.386 nan 8.230 nan 0.000 0.432 229 I N -0.107 120.435 120.570 -0.047 0.000 2.127 229 I HA -0.314 3.853 4.170 -0.005 0.000 0.241 229 I C 2.156 178.131 176.117 -0.237 0.000 1.075 229 I CA 1.652 62.845 61.300 -0.180 0.000 1.334 229 I CB -0.732 37.215 38.000 -0.087 0.000 1.040 229 I HN 0.351 nan 8.210 nan 0.000 0.405 230 D N 0.471 120.846 120.400 -0.042 0.000 2.117 230 D HA -0.193 4.444 4.640 -0.005 0.000 0.197 230 D C 2.244 178.557 176.300 0.021 0.000 0.987 230 D CA 1.158 55.181 54.000 0.039 0.000 0.829 230 D CB -0.287 40.550 40.800 0.062 0.000 0.961 230 D HN 0.104 nan 8.370 nan 0.000 0.460 231 R N 0.419 120.917 120.500 -0.004 0.000 2.096 231 R HA -0.052 4.286 4.340 -0.005 0.000 0.235 231 R C 2.319 178.609 176.300 -0.017 0.000 1.127 231 R CA 0.871 56.969 56.100 -0.004 0.000 0.968 231 R CB -0.872 29.424 30.300 -0.006 0.000 0.861 231 R HN 0.180 nan 8.270 nan 0.000 0.440 232 C N -0.712 118.551 119.300 -0.062 0.000 2.446 232 C HA -0.050 4.408 4.460 -0.005 0.000 0.277 232 C C 2.407 177.379 174.990 -0.031 0.000 1.275 232 C CA 0.585 59.555 59.018 -0.080 0.000 1.727 232 C CB -1.036 26.612 27.740 -0.154 0.000 2.010 232 C HN 0.539 nan 8.230 nan 0.000 0.486 233 H N 1.340 120.384 119.070 -0.043 0.000 2.387 233 H HA -0.098 4.455 4.556 -0.005 0.000 0.299 233 H C 2.226 177.517 175.328 -0.062 0.000 1.090 233 H CA 1.827 57.835 56.048 -0.066 0.000 1.332 233 H CB -0.627 29.100 29.762 -0.058 0.000 1.386 233 H HN 0.728 nan 8.280 nan 0.000 0.516 234 E N 0.719 120.970 120.200 0.085 0.000 2.347 234 E HA -0.079 4.269 4.350 -0.005 0.000 0.196 234 E C 1.294 177.896 176.600 0.004 0.000 1.008 234 E CA 0.644 57.060 56.400 0.027 0.000 0.852 234 E CB -0.036 29.675 29.700 0.018 0.000 0.783 234 E HN 0.295 nan 8.360 nan 0.000 0.505 235 K N 0.199 120.601 120.400 0.002 0.000 2.374 235 K HA 0.127 4.444 4.320 -0.005 0.000 0.196 235 K C 0.663 177.246 176.600 -0.027 0.000 1.023 235 K CA 0.394 56.672 56.287 -0.015 0.000 1.103 235 K CB 0.744 33.233 32.500 -0.018 0.000 0.848 235 K HN 0.289 nan 8.250 nan 0.000 0.528 236 G N 1.989 110.775 108.800 -0.022 0.000 2.149 236 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.235 236 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.235 236 G C -0.072 174.789 174.900 -0.064 0.000 1.018 236 G CA -0.217 44.855 45.100 -0.047 0.000 0.728 236 G HN 0.229 nan 8.290 nan 0.000 0.508 237 I N 0.505 121.050 120.570 -0.042 0.000 2.474 237 I HA 0.494 4.661 4.170 -0.005 0.000 0.294 237 I C 0.569 176.649 176.117 -0.061 0.000 1.005 237 I CA -1.105 60.150 61.300 -0.076 0.000 1.113 237 I CB 1.439 39.399 38.000 -0.066 0.000 1.289 237 I HN -0.041 nan 8.210 nan 0.000 0.436 238 R N 4.425 124.847 120.500 -0.131 0.000 2.536 238 R HA 0.664 5.001 4.340 -0.005 0.000 0.279 238 R C -1.000 175.330 176.300 0.051 0.000 1.001 238 R CA -0.814 55.232 56.100 -0.090 0.000 1.027 238 R CB 2.030 32.151 30.300 -0.298 0.000 1.096 238 R HN 0.304 nan 8.270 nan 0.000 0.502 239 V N 3.069 123.048 119.914 0.108 0.000 2.444 239 V HA 0.388 4.506 4.120 -0.005 0.000 0.294 239 V C -0.124 176.116 176.094 0.242 0.000 1.022 239 V CA -0.716 61.678 62.300 0.156 0.000 0.850 239 V CB 1.611 33.417 31.823 -0.029 0.000 0.992 239 V HN 0.688 nan 8.190 nan 0.000 0.426 240 M N 6.045 125.850 119.600 0.342 0.000 2.294 240 M HA 0.659 5.136 4.480 -0.005 0.000 0.335 240 M C -1.649 174.680 176.300 0.049 0.000 1.079 240 M CA -0.291 55.117 55.300 0.181 0.000 0.982 240 M CB 1.363 34.033 32.600 0.116 0.000 1.651 240 M HN 0.525 nan 8.290 nan 0.000 0.437 241 L N 2.625 123.748 121.223 -0.167 0.000 2.330 241 L HA 0.524 4.861 4.340 -0.005 0.000 0.271 241 L C -0.635 176.219 176.870 -0.028 0.000 1.013 241 L CA -1.018 53.681 54.840 -0.235 0.000 0.816 241 L CB 1.759 43.483 42.059 -0.559 0.000 1.287 241 L HN 0.635 nan 8.230 nan 0.000 0.435 242 D N 1.522 121.897 120.400 -0.041 0.000 2.225 242 D HA 0.490 5.127 4.640 -0.005 0.000 0.248 242 D C -0.692 175.612 176.300 0.006 0.000 1.096 242 D CA -0.033 53.989 54.000 0.037 0.000 0.863 242 D CB 1.890 42.684 40.800 -0.011 0.000 1.156 242 D HN 0.566 nan 8.370 nan 0.000 0.450 243 A N 3.706 126.529 122.820 0.004 0.000 2.293 243 A HA 0.414 4.731 4.320 -0.005 0.000 0.312 243 A C -0.495 176.908 177.584 -0.302 0.000 1.309 243 A CA -0.691 51.181 52.037 -0.275 0.000 0.839 243 A CB 0.775 19.212 19.000 -0.937 0.000 1.155 243 A HN 0.352 nan 8.150 nan 0.000 0.501 244 V N 4.623 124.515 119.914 -0.037 0.000 2.223 244 V HA 0.108 4.225 4.120 -0.005 0.000 0.249 244 V C 0.291 176.540 176.094 0.258 0.000 1.233 244 V CA 0.192 62.511 62.300 0.031 0.000 1.131 244 V CB -1.001 30.802 31.823 -0.033 0.000 1.298 244 V HN 0.848 nan 8.190 nan 0.000 0.498 245 F N 1.962 121.912 119.950 0.001 0.000 2.619 245 F HA 0.078 4.602 4.527 -0.005 0.000 0.293 245 F C 2.096 177.817 175.800 -0.130 0.000 1.119 245 F CA 0.263 58.189 58.000 -0.122 0.000 1.445 245 F CB -0.847 38.007 39.000 -0.244 0.000 1.119 245 F HN 0.477 nan 8.300 nan 0.000 0.573 246 N N -0.090 118.713 118.700 0.172 0.000 2.149 246 N HA -0.173 4.564 4.740 -0.005 0.000 0.188 246 N C 0.333 176.014 175.510 0.286 0.000 1.019 246 N CA 1.538 54.713 53.050 0.208 0.000 0.857 246 N CB -0.020 38.678 38.487 0.352 0.000 0.997 246 N HN 0.359 nan 8.380 nan 0.000 0.426 247 H N -3.098 116.054 119.070 0.136 0.000 2.990 247 H HA 0.452 5.005 4.556 -0.004 0.000 0.336 247 H C -0.561 174.882 175.328 0.193 0.000 1.306 247 H CA -0.804 55.342 56.048 0.163 0.000 1.118 247 H CB 0.361 30.223 29.762 0.167 0.000 1.856 247 H HN 0.191 nan 8.280 nan 0.000 0.538 248 C N -0.052 119.382 119.300 0.223 0.000 2.803 248 C HA 0.974 5.431 4.460 -0.005 0.000 0.389 248 C C 0.873 175.953 174.990 0.150 0.000 1.433 248 C CA -0.122 58.954 59.018 0.097 0.000 1.714 248 C CB 1.135 28.813 27.740 -0.103 0.000 2.106 248 C HN 1.071 nan 8.230 nan 0.000 0.480 249 G N -1.300 107.585 108.800 0.142 0.000 2.451 249 G HA2 0.414 4.371 3.960 -0.005 0.000 0.303 249 G HA3 0.414 4.371 3.960 -0.005 0.000 0.303 249 G C -0.184 174.840 174.900 0.206 0.000 1.166 249 G CA -0.313 44.903 45.100 0.194 0.000 0.884 249 G HN 0.984 nan 8.290 nan 0.000 0.514 250 Y N -0.045 120.298 120.300 0.073 0.000 2.228 250 Y HA -0.194 4.353 4.550 -0.005 0.000 0.285 250 Y C 2.377 178.417 175.900 0.234 0.000 1.178 250 Y CA 2.257 60.417 58.100 0.099 0.000 1.202 250 Y CB 0.314 38.818 38.460 0.074 0.000 0.974 250 Y HN 0.622 nan 8.280 nan 0.000 0.527 251 E N -0.432 119.948 120.200 0.299 0.000 2.445 251 E HA -0.034 4.313 4.350 -0.005 0.000 0.189 251 E C -0.409 176.345 176.600 0.256 0.000 1.069 251 E CA -0.461 56.070 56.400 0.217 0.000 0.871 251 E CB -0.280 29.539 29.700 0.197 0.000 0.991 251 E HN 0.188 nan 8.360 nan 0.000 0.481 252 F N 1.309 121.349 119.950 0.149 0.000 2.543 252 F HA 0.130 4.654 4.527 -0.005 0.000 0.375 252 F C 1.324 177.186 175.800 0.103 0.000 1.075 252 F CA -0.500 57.609 58.000 0.181 0.000 1.225 252 F CB 0.583 39.765 39.000 0.303 0.000 1.099 252 F HN -0.035 nan 8.300 nan 0.000 0.561 253 A N 7.416 130.016 122.820 -0.366 0.000 1.882 253 A HA -0.217 4.100 4.320 -0.005 0.000 0.220 253 A C -0.511 176.680 177.584 -0.654 0.000 1.253 253 A CA 2.328 54.080 52.037 -0.474 0.000 0.664 253 A CB -2.185 16.521 19.000 -0.489 0.000 0.838 253 A HN 0.713 nan 8.150 nan 0.000 0.460 254 P HA -0.138 nan 4.420 nan 0.000 0.216 254 P C 1.435 178.590 177.300 -0.242 0.000 1.150 254 P CA 1.198 63.582 63.100 -1.194 0.000 0.837 254 P CB -0.131 30.685 31.700 -1.472 0.000 0.786 255 F N 0.459 120.455 119.950 0.077 0.000 2.146 255 F HA -0.177 4.347 4.527 -0.005 0.000 0.298 255 F C 2.218 177.926 175.800 -0.154 0.000 1.096 255 F CA 1.500 59.493 58.000 -0.011 0.000 1.275 255 F CB -0.725 38.202 39.000 -0.122 0.000 1.008 255 F HN -0.159 nan 8.300 nan 0.000 0.480 256 Q N 0.126 119.814 119.800 -0.188 0.000 2.045 256 Q HA -0.299 4.038 4.340 -0.005 0.000 0.206 256 Q C 1.967 177.834 176.000 -0.220 0.000 0.991 256 Q CA 2.246 57.884 55.803 -0.275 0.000 0.851 256 Q CB -1.016 27.612 28.738 -0.183 0.000 0.911 256 Q HN 0.504 nan 8.270 nan 0.000 0.418 257 D N -0.176 120.100 120.400 -0.206 0.000 2.149 257 D HA -0.134 4.503 4.640 -0.005 0.000 0.198 257 D C 1.857 178.111 176.300 -0.077 0.000 0.990 257 D CA 1.119 55.040 54.000 -0.131 0.000 0.839 257 D CB 0.194 40.901 40.800 -0.156 0.000 0.948 257 D HN 0.045 nan 8.370 nan 0.000 0.460 258 V N 0.078 119.937 119.914 -0.091 0.000 2.427 258 V HA -0.143 3.975 4.120 -0.005 0.000 0.248 258 V C 2.037 178.054 176.094 -0.127 0.000 1.051 258 V CA 1.265 63.548 62.300 -0.029 0.000 1.048 258 V CB -0.652 31.225 31.823 0.091 0.000 0.666 258 V HN 0.479 nan 8.190 nan 0.000 0.456 259 W N 1.465 122.470 121.300 -0.491 0.000 2.418 259 W HA -0.061 4.596 4.660 -0.005 0.000 0.292 259 W C 1.709 178.100 176.519 -0.214 0.000 1.213 259 W CA 1.231 58.316 57.345 -0.433 0.000 1.283 259 W CB 0.013 29.091 29.460 -0.638 0.000 1.119 259 W HN 0.171 nan 8.180 nan 0.000 0.542 260 K N 0.334 120.801 120.400 0.112 0.000 2.417 260 K HA 0.048 4.365 4.320 -0.005 0.000 0.196 260 K C 0.911 177.508 176.600 -0.004 0.000 1.023 260 K CA 0.499 56.839 56.287 0.087 0.000 1.122 260 K CB -0.177 32.355 32.500 0.054 0.000 0.850 260 K HN 0.093 nan 8.250 nan 0.000 0.521 261 N N -1.303 117.365 118.700 -0.053 0.000 2.200 261 N HA 0.066 4.803 4.740 -0.005 0.000 0.233 261 N C 0.811 176.215 175.510 -0.178 0.000 1.236 261 N CA 0.823 53.817 53.050 -0.093 0.000 0.845 261 N CB 1.126 39.566 38.487 -0.078 0.000 1.257 261 N HN 0.175 nan 8.380 nan 0.000 0.472 262 G N 2.394 111.080 108.800 -0.191 0.000 2.596 262 G HA2 -0.432 3.525 3.960 -0.005 0.000 0.295 262 G HA3 -0.432 3.525 3.960 -0.005 0.000 0.295 262 G C 0.821 175.124 174.900 -0.995 0.000 1.240 262 G CA 1.063 45.941 45.100 -0.370 0.000 0.985 262 G HN 0.321 nan 8.290 nan 0.000 0.555 263 E N 0.276 119.505 120.200 -1.619 0.000 2.197 263 E HA -0.221 4.126 4.350 -0.005 0.000 0.205 263 E C 2.660 178.893 176.600 -0.611 0.000 1.029 263 E CA 3.004 58.565 56.400 -1.399 0.000 0.828 263 E CB -0.411 28.897 29.700 -0.654 0.000 0.737 263 E HN 1.058 nan 8.360 nan 0.000 0.464 264 S N -1.162 114.297 115.700 -0.402 0.000 2.575 264 S HA 0.129 4.596 4.470 -0.005 0.000 0.215 264 S C 0.823 175.325 174.600 -0.164 0.000 0.966 264 S CA 0.112 58.179 58.200 -0.221 0.000 0.911 264 S CB 0.135 63.241 63.200 -0.157 0.000 0.780 264 S HN 0.148 nan 8.310 nan 0.000 0.514 265 S N 1.942 117.538 115.700 -0.174 0.000 2.537 265 S HA 0.116 4.583 4.470 -0.005 0.000 0.286 265 S C 1.049 175.626 174.600 -0.038 0.000 1.299 265 S CA -0.428 57.739 58.200 -0.054 0.000 1.067 265 S CB 0.585 63.800 63.200 0.026 0.000 0.864 265 S HN 0.559 nan 8.310 nan 0.000 0.494 266 K N 3.555 123.909 120.400 -0.078 0.000 2.520 266 K HA -0.109 4.208 4.320 -0.005 0.000 0.197 266 K C -0.376 175.926 176.600 -0.497 0.000 1.043 266 K CA 1.325 57.440 56.287 -0.286 0.000 0.944 266 K CB -0.078 32.178 32.500 -0.407 0.000 0.770 266 K HN 0.851 nan 8.250 nan 0.000 0.480 267 Y N -0.009 120.212 120.300 -0.133 0.000 2.698 267 Y HA 0.132 4.679 4.550 -0.005 0.000 0.261 267 Y C 0.725 176.726 175.900 0.170 0.000 1.104 267 Y CA -0.779 57.226 58.100 -0.159 0.000 1.145 267 Y CB 0.721 38.916 38.460 -0.441 0.000 1.191 267 Y HN -0.002 nan 8.280 nan 0.000 0.564 268 K N -1.018 119.565 120.400 0.304 0.000 2.211 268 K HA -0.129 4.188 4.320 -0.005 0.000 0.203 268 K C 0.951 177.801 176.600 0.418 0.000 1.050 268 K CA 1.800 58.357 56.287 0.450 0.000 0.945 268 K CB -0.036 32.695 32.500 0.384 0.000 0.732 268 K HN 0.123 nan 8.250 nan 0.000 0.451 269 D N -1.050 119.541 120.400 0.318 0.000 2.339 269 D HA 0.012 4.649 4.640 -0.005 0.000 0.217 269 D C 0.297 176.716 176.300 0.199 0.000 1.050 269 D CA -0.003 54.129 54.000 0.219 0.000 0.856 269 D CB 0.022 40.906 40.800 0.141 0.000 0.922 269 D HN 0.252 nan 8.370 nan 0.000 0.518 270 W N -0.246 121.022 121.300 -0.053 0.000 2.905 270 W HA 0.222 4.879 4.660 -0.005 0.000 0.251 270 W C -0.115 176.093 176.519 -0.519 0.000 1.305 270 W CA 0.086 57.237 57.345 -0.323 0.000 1.465 270 W CB -0.032 29.146 29.460 -0.470 0.000 1.122 270 W HN -0.136 nan 8.180 nan 0.000 0.659 271 F N -2.128 118.074 119.950 0.420 0.000 2.654 271 F HA 0.327 4.851 4.527 -0.005 0.000 0.334 271 F C 0.506 176.469 175.800 0.271 0.000 1.078 271 F CA -1.516 56.732 58.000 0.414 0.000 0.986 271 F CB 0.497 39.788 39.000 0.485 0.000 1.362 271 F HN -0.322 nan 8.300 nan 0.000 0.498 272 H N 2.306 121.665 119.070 0.482 0.000 2.726 272 H HA 0.409 4.962 4.556 -0.005 0.000 0.244 272 H C -0.728 174.825 175.328 0.376 0.000 1.669 272 H CA 0.021 56.263 56.048 0.323 0.000 1.293 272 H CB -0.031 29.911 29.762 0.301 0.000 1.640 272 H HN 0.197 nan 8.280 nan 0.000 0.553 273 I N 1.894 122.637 120.570 0.288 0.000 2.336 273 I HA 0.085 4.252 4.170 -0.005 0.000 0.292 273 I C 1.100 177.194 176.117 -0.038 0.000 0.991 273 I CA -0.509 60.884 61.300 0.154 0.000 1.227 273 I CB 1.591 39.509 38.000 -0.137 0.000 1.366 273 I HN 0.562 nan 8.210 nan 0.000 0.466 274 H N 4.073 123.115 119.070 -0.046 0.000 2.388 274 H HA 0.234 4.788 4.556 -0.005 0.000 0.304 274 H C -0.034 175.225 175.328 -0.115 0.000 1.049 274 H CA 0.555 56.574 56.048 -0.048 0.000 1.371 274 H CB 0.769 30.538 29.762 0.012 0.000 1.436 274 H HN 0.589 nan 8.280 nan 0.000 0.544 275 E N 0.416 120.603 120.200 -0.022 0.000 2.277 275 E HA 0.356 4.703 4.350 -0.005 0.000 0.266 275 E C -1.482 175.001 176.600 -0.196 0.000 0.901 275 E CA -0.615 55.750 56.400 -0.058 0.000 0.782 275 E CB 2.481 32.195 29.700 0.023 0.000 1.228 275 E HN -0.055 nan 8.360 nan 0.000 0.424 276 F N 1.306 121.267 119.950 0.018 0.000 2.508 276 F HA 0.439 4.964 4.527 -0.004 0.000 0.325 276 F C -1.923 173.845 175.800 -0.053 0.000 1.090 276 F CA -2.001 55.979 58.000 -0.033 0.000 0.945 276 F CB 1.147 40.130 39.000 -0.027 0.000 1.156 276 F HN 0.278 nan 8.300 nan 0.000 0.463 277 P HA 0.362 nan 4.420 nan 0.000 0.281 277 P C -1.046 176.200 177.300 -0.090 0.000 1.281 277 P CA -0.675 62.497 63.100 0.121 0.000 0.811 277 P CB 0.513 32.173 31.700 -0.066 0.000 1.154 278 L N 1.037 122.082 121.223 -0.297 0.000 2.516 278 L HA 0.051 4.388 4.340 -0.005 0.000 0.288 278 L C 0.819 177.396 176.870 -0.487 0.000 1.246 278 L CA 1.157 55.714 54.840 -0.472 0.000 0.844 278 L CB -0.671 40.841 42.059 -0.913 0.000 1.106 278 L HN 0.367 nan 8.230 nan 0.000 0.509 279 Q N 0.570 120.304 119.800 -0.111 0.000 2.857 279 Q HA 0.640 4.977 4.340 -0.005 0.000 0.319 279 Q C 0.275 176.458 176.000 0.305 0.000 0.963 279 Q CA 0.112 55.938 55.803 0.038 0.000 0.770 279 Q CB 1.661 30.427 28.738 0.045 0.000 1.492 279 Q HN 0.707 nan 8.270 nan 0.000 0.493 280 T N -4.367 110.347 114.554 0.266 0.000 3.207 280 T HA 0.206 4.553 4.350 -0.005 0.000 0.277 280 T C -0.182 174.592 174.700 0.123 0.000 0.865 280 T CA -0.202 62.056 62.100 0.263 0.000 0.857 280 T CB 0.513 69.615 68.868 0.389 0.000 1.240 280 T HN 0.213 nan 8.240 nan 0.000 0.618 281 E N 2.763 123.022 120.200 0.098 0.000 2.158 281 E HA 0.420 4.767 4.350 -0.005 0.000 0.271 281 E C -1.440 175.168 176.600 0.013 0.000 0.911 281 E CA -1.957 54.471 56.400 0.046 0.000 0.767 281 E CB 2.256 31.990 29.700 0.056 0.000 1.120 281 E HN 0.239 nan 8.360 nan 0.000 0.405 282 P HA -0.049 nan 4.420 nan 0.000 0.213 282 P C 0.132 177.398 177.300 -0.057 0.000 1.170 282 P CA 0.876 63.952 63.100 -0.040 0.000 0.893 282 P CB 0.784 32.444 31.700 -0.068 0.000 0.784 283 R N -0.433 120.009 120.500 -0.097 0.000 2.700 283 R HA 0.504 4.841 4.340 -0.005 0.000 0.253 283 R C -2.346 173.899 176.300 -0.090 0.000 1.091 283 R CA -2.165 53.855 56.100 -0.134 0.000 1.104 283 R CB 0.010 30.151 30.300 -0.264 0.000 1.202 283 R HN 0.050 nan 8.270 nan 0.000 0.532 284 P HA 0.035 nan 4.420 nan 0.000 0.274 284 P C -0.574 176.592 177.300 -0.224 0.000 1.231 284 P CA -0.179 62.776 63.100 -0.242 0.000 0.790 284 P CB 0.501 31.840 31.700 -0.602 0.000 0.951 285 N N 1.221 119.869 118.700 -0.087 0.000 2.321 285 N HA 0.052 4.789 4.740 -0.005 0.000 0.242 285 N C -0.959 174.650 175.510 0.165 0.000 1.141 285 N CA -0.281 52.780 53.050 0.018 0.000 0.864 285 N CB -0.373 38.162 38.487 0.079 0.000 1.100 285 N HN 0.423 nan 8.380 nan 0.000 0.510 286 Y N -2.528 117.837 120.300 0.109 0.000 2.482 286 Y HA 0.465 5.013 4.550 -0.004 0.000 0.334 286 Y C -0.894 175.130 175.900 0.206 0.000 1.091 286 Y CA -1.661 56.577 58.100 0.229 0.000 1.027 286 Y CB 0.379 38.992 38.460 0.254 0.000 1.306 286 Y HN -0.267 nan 8.280 nan 0.000 0.446 287 D N 2.823 123.381 120.400 0.263 0.000 2.525 287 D HA 0.238 4.875 4.640 -0.005 0.000 0.235 287 D C 0.378 176.736 176.300 0.096 0.000 1.137 287 D CA 1.175 55.248 54.000 0.121 0.000 0.868 287 D CB 1.288 42.176 40.800 0.147 0.000 1.180 287 D HN 0.836 nan 8.370 nan 0.000 0.465 288 T N -1.392 113.146 114.554 -0.026 0.000 2.838 288 T HA 0.423 4.770 4.350 -0.005 0.000 0.292 288 T C -0.312 174.322 174.700 -0.110 0.000 1.113 288 T CA -1.063 61.032 62.100 -0.009 0.000 1.008 288 T CB 0.954 69.802 68.868 -0.033 0.000 1.259 288 T HN 0.140 nan 8.240 nan 0.000 0.520 289 F N 2.800 122.570 119.950 -0.300 0.000 2.571 289 F HA 0.465 4.989 4.527 -0.004 0.000 0.384 289 F C 1.126 176.724 175.800 -0.337 0.000 1.058 289 F CA 0.464 58.194 58.000 -0.449 0.000 1.200 289 F CB -0.898 37.612 39.000 -0.817 0.000 1.077 289 F HN 1.319 nan 8.300 nan 0.000 0.558 290 A N 5.245 127.447 122.820 -1.030 0.000 5.308 290 A HA -0.338 3.979 4.320 -0.005 0.000 0.321 290 A C 0.438 177.469 177.584 -0.923 0.000 1.849 290 A CA 1.806 53.161 52.037 -1.137 0.000 0.713 290 A CB -1.768 16.468 19.000 -1.273 0.000 1.360 290 A HN 0.986 nan 8.150 nan 0.000 0.384 291 F N -0.726 119.027 119.950 -0.328 0.000 2.761 291 F HA 0.463 4.987 4.527 -0.005 0.000 0.367 291 F C -0.137 175.581 175.800 -0.137 0.000 1.386 291 F CA -0.442 57.434 58.000 -0.206 0.000 1.177 291 F CB 1.448 40.344 39.000 -0.174 0.000 1.092 291 F HN 0.287 nan 8.300 nan 0.000 0.517 292 V N 2.145 122.069 119.914 0.016 0.000 2.333 292 V HA 0.163 4.280 4.120 -0.005 0.000 0.274 292 V C -1.634 174.535 176.094 0.126 0.000 1.028 292 V CA -1.417 60.936 62.300 0.088 0.000 0.851 292 V CB 1.488 33.402 31.823 0.151 0.000 1.000 292 V HN 0.074 nan 8.190 nan 0.000 0.456 293 P HA -0.144 nan 4.420 nan 0.000 0.216 293 P C 1.158 178.663 177.300 0.343 0.000 1.150 293 P CA 0.996 64.249 63.100 0.256 0.000 0.837 293 P CB 0.227 32.064 31.700 0.228 0.000 0.786 294 Q N -1.621 118.319 119.800 0.234 0.000 2.482 294 Q HA 0.089 4.426 4.340 -0.005 0.000 0.209 294 Q C 0.667 176.817 176.000 0.250 0.000 0.961 294 Q CA 0.808 56.764 55.803 0.257 0.000 0.945 294 Q CB -0.511 28.334 28.738 0.179 0.000 1.012 294 Q HN 0.330 nan 8.270 nan 0.000 0.515 295 M N 2.106 121.852 119.600 0.243 0.000 2.634 295 M HA 0.296 4.773 4.480 -0.005 0.000 0.211 295 M C -2.493 173.934 176.300 0.210 0.000 1.019 295 M CA -1.782 53.688 55.300 0.282 0.000 0.834 295 M CB 1.387 34.186 32.600 0.332 0.000 1.376 295 M HN -0.213 nan 8.290 nan 0.000 0.465 296 P HA 0.085 nan 4.420 nan 0.000 0.276 296 P C -0.690 176.799 177.300 0.315 0.000 1.243 296 P CA -0.099 63.098 63.100 0.162 0.000 0.768 296 P CB 0.727 32.115 31.700 -0.519 0.000 0.856 297 K N 4.111 124.714 120.400 0.338 0.000 2.489 297 K HA 0.082 4.399 4.320 -0.005 0.000 0.278 297 K C -0.140 176.738 176.600 0.463 0.000 1.000 297 K CA -0.131 56.335 56.287 0.298 0.000 1.012 297 K CB 0.054 32.586 32.500 0.053 0.000 0.903 297 K HN 0.479 nan 8.250 nan 0.000 0.485 298 L N 3.432 124.852 121.223 0.328 0.000 2.375 298 L HA 0.131 4.469 4.340 -0.005 0.000 0.271 298 L C 0.312 177.303 176.870 0.201 0.000 1.107 298 L CA -0.623 54.366 54.840 0.248 0.000 0.806 298 L CB 0.967 43.054 42.059 0.047 0.000 1.146 298 L HN 0.673 nan 8.230 nan 0.000 0.447 299 N N 0.217 119.011 118.700 0.157 0.000 2.767 299 N HA 0.032 4.769 4.740 -0.005 0.000 0.238 299 N C 0.913 176.370 175.510 -0.088 0.000 1.083 299 N CA -0.337 52.812 53.050 0.167 0.000 0.964 299 N CB 0.653 39.112 38.487 -0.046 0.000 1.252 299 N HN 0.615 nan 8.380 nan 0.000 0.512 300 T N -0.590 113.881 114.554 -0.138 0.000 3.139 300 T HA -0.053 4.294 4.350 -0.005 0.000 0.267 300 T C 1.365 176.000 174.700 -0.107 0.000 1.164 300 T CA 0.755 62.687 62.100 -0.280 0.000 1.075 300 T CB -0.145 68.354 68.868 -0.615 0.000 0.904 300 T HN 0.368 nan 8.240 nan 0.000 0.540 301 A N 1.387 124.166 122.820 -0.068 0.000 2.081 301 A HA 0.189 4.507 4.320 -0.005 0.000 0.214 301 A C 1.312 178.854 177.584 -0.069 0.000 1.158 301 A CA -0.191 51.825 52.037 -0.035 0.000 0.724 301 A CB -0.275 18.715 19.000 -0.018 0.000 0.826 301 A HN 0.543 nan 8.150 nan 0.000 0.463 302 N N 1.047 119.665 118.700 -0.137 0.000 2.497 302 N HA 0.058 4.795 4.740 -0.005 0.000 0.268 302 N C -1.677 173.734 175.510 -0.164 0.000 1.171 302 N CA -1.309 51.639 53.050 -0.169 0.000 0.948 302 N CB 1.349 39.661 38.487 -0.292 0.000 1.069 302 N HN 0.066 nan 8.380 nan 0.000 0.460 303 P HA -0.131 nan 4.420 nan 0.000 0.219 303 P C 0.463 177.707 177.300 -0.093 0.000 1.146 303 P CA 1.376 64.434 63.100 -0.069 0.000 0.808 303 P CB 0.552 32.231 31.700 -0.035 0.000 0.779 304 E N 0.032 120.139 120.200 -0.154 0.000 2.008 304 E HA -0.073 4.274 4.350 -0.005 0.000 0.191 304 E C 2.244 178.622 176.600 -0.370 0.000 0.986 304 E CA 0.864 57.173 56.400 -0.152 0.000 0.807 304 E CB -0.752 28.936 29.700 -0.020 0.000 0.766 304 E HN -0.054 nan 8.360 nan 0.000 0.450 305 V N 2.058 121.437 119.914 -0.892 0.000 2.363 305 V HA -0.343 3.774 4.120 -0.005 0.000 0.254 305 V C 2.361 178.241 176.094 -0.356 0.000 1.074 305 V CA 2.076 63.793 62.300 -0.971 0.000 1.069 305 V CB -0.540 30.733 31.823 -0.916 0.000 0.659 305 V HN 0.237 nan 8.190 nan 0.000 0.455 306 K N -0.324 119.957 120.400 -0.198 0.000 2.025 306 K HA -0.215 4.102 4.320 -0.005 0.000 0.207 306 K C 2.391 179.011 176.600 0.033 0.000 1.049 306 K CA 1.455 57.767 56.287 0.042 0.000 0.933 306 K CB -0.121 32.415 32.500 0.060 0.000 0.714 306 K HN 0.241 nan 8.250 nan 0.000 0.438 307 R N 0.228 120.730 120.500 0.003 0.000 2.080 307 R HA -0.204 4.133 4.340 -0.005 0.000 0.236 307 R C 2.100 178.456 176.300 0.094 0.000 1.137 307 R CA 1.960 58.085 56.100 0.042 0.000 0.943 307 R CB -1.186 29.150 30.300 0.060 0.000 0.846 307 R HN 0.346 nan 8.270 nan 0.000 0.431 308 Y N 0.568 120.867 120.300 -0.002 0.000 2.053 308 Y HA -0.271 4.276 4.550 -0.005 0.000 0.277 308 Y C 1.905 177.799 175.900 -0.011 0.000 1.159 308 Y CA 2.392 60.539 58.100 0.078 0.000 1.125 308 Y CB -0.354 38.183 38.460 0.129 0.000 0.969 308 Y HN 0.087 nan 8.280 nan 0.000 0.492 309 L N -0.376 120.783 121.223 -0.106 0.000 2.079 309 L HA -0.271 4.066 4.340 -0.005 0.000 0.210 309 L C 2.464 179.199 176.870 -0.225 0.000 1.081 309 L CA 1.324 55.859 54.840 -0.508 0.000 0.752 309 L CB -0.656 40.986 42.059 -0.694 0.000 0.896 309 L HN 0.354 nan 8.230 nan 0.000 0.433 310 L N -0.712 120.498 121.223 -0.022 0.000 2.141 310 L HA -0.203 4.134 4.340 -0.005 0.000 0.209 310 L C 2.235 179.149 176.870 0.073 0.000 1.094 310 L CA 0.896 55.762 54.840 0.043 0.000 0.763 310 L CB -0.512 41.528 42.059 -0.031 0.000 0.908 310 L HN 0.308 nan 8.230 nan 0.000 0.437 311 D N -0.287 120.142 120.400 0.049 0.000 2.084 311 D HA -0.145 4.492 4.640 -0.005 0.000 0.196 311 D C 2.326 178.744 176.300 0.198 0.000 0.985 311 D CA 1.263 55.348 54.000 0.140 0.000 0.826 311 D CB -0.111 40.785 40.800 0.162 0.000 0.978 311 D HN 0.086 nan 8.370 nan 0.000 0.456 312 V N 2.004 121.896 119.914 -0.036 0.000 2.282 312 V HA -0.311 3.806 4.120 -0.005 0.000 0.249 312 V C 2.612 178.958 176.094 0.420 0.000 1.057 312 V CA 2.059 64.273 62.300 -0.143 0.000 1.032 312 V CB -0.891 30.759 31.823 -0.289 0.000 0.645 312 V HN 0.182 nan 8.190 nan 0.000 0.447 313 A N 0.753 123.793 122.820 0.368 0.000 1.865 313 A HA -0.273 4.044 4.320 -0.005 0.000 0.217 313 A C 2.522 180.494 177.584 0.646 0.000 1.191 313 A CA 3.023 55.313 52.037 0.422 0.000 0.623 313 A CB -1.195 18.026 19.000 0.367 0.000 0.826 313 A HN 0.658 nan 8.150 nan 0.000 0.444 314 T N -3.822 110.970 114.554 0.398 0.000 2.904 314 T HA -0.175 4.172 4.350 -0.005 0.000 0.267 314 T C 1.771 176.696 174.700 0.376 0.000 1.059 314 T CA 1.444 63.747 62.100 0.338 0.000 1.137 314 T CB -0.568 68.419 68.868 0.199 0.000 0.879 314 T HN 0.433 nan 8.240 nan 0.000 0.467 315 Y N 1.581 122.042 120.300 0.268 0.000 1.979 315 Y HA -0.227 4.320 4.550 -0.005 0.000 0.262 315 Y C 2.063 178.094 175.900 0.219 0.000 1.142 315 Y CA 1.317 59.510 58.100 0.154 0.000 1.096 315 Y CB -1.056 37.427 38.460 0.038 0.000 0.958 315 Y HN 0.254 nan 8.280 nan 0.000 0.484 316 W N 0.422 121.913 121.300 0.319 0.000 2.308 316 W HA -0.256 4.401 4.660 -0.005 0.000 0.301 316 W C 2.465 179.118 176.519 0.223 0.000 1.220 316 W CA 1.687 59.201 57.345 0.281 0.000 1.240 316 W CB -0.700 29.021 29.460 0.435 0.000 1.142 316 W HN 0.127 nan 8.180 nan 0.000 0.521 317 I N -0.135 120.703 120.570 0.446 0.000 2.163 317 I HA -0.260 3.907 4.170 -0.005 0.000 0.240 317 I C 2.650 178.862 176.117 0.159 0.000 1.081 317 I CA 1.555 63.017 61.300 0.271 0.000 1.353 317 I CB -0.740 37.431 38.000 0.285 0.000 1.054 317 I HN -0.053 nan 8.210 nan 0.000 0.407 318 R N 0.921 121.492 120.500 0.118 0.000 2.115 318 R HA -0.143 4.194 4.340 -0.005 0.000 0.230 318 R C 1.828 178.070 176.300 -0.097 0.000 1.111 318 R CA 1.341 57.455 56.100 0.023 0.000 0.976 318 R CB 0.106 30.432 30.300 0.044 0.000 0.870 318 R HN 0.300 nan 8.270 nan 0.000 0.445 319 E N -1.226 118.835 120.200 -0.230 0.000 2.452 319 E HA 0.007 4.354 4.350 -0.005 0.000 0.197 319 E C 0.686 176.833 176.600 -0.755 0.000 1.022 319 E CA 0.486 56.569 56.400 -0.529 0.000 0.890 319 E CB 0.459 29.611 29.700 -0.914 0.000 0.918 319 E HN 0.352 nan 8.360 nan 0.000 0.496 320 F N -0.249 119.681 119.950 -0.034 0.000 2.784 320 F HA 0.154 4.679 4.527 -0.005 0.000 0.316 320 F C 0.117 175.963 175.800 0.077 0.000 1.026 320 F CA -0.178 57.856 58.000 0.058 0.000 1.188 320 F CB 0.930 40.029 39.000 0.164 0.000 0.999 320 F HN -0.214 nan 8.300 nan 0.000 0.605 321 D N 1.762 122.293 120.400 0.218 0.000 2.885 321 D HA -0.148 4.489 4.640 -0.005 0.000 0.228 321 D C -0.141 176.288 176.300 0.215 0.000 1.091 321 D CA 0.395 54.505 54.000 0.183 0.000 0.763 321 D CB -1.290 39.613 40.800 0.172 0.000 1.092 321 D HN 0.379 nan 8.370 nan 0.000 0.439 322 I N -2.885 117.778 120.570 0.154 0.000 2.779 322 I HA 0.312 4.479 4.170 -0.005 0.000 0.285 322 I C 0.852 177.019 176.117 0.084 0.000 1.134 322 I CA -0.244 61.091 61.300 0.060 0.000 1.398 322 I CB 0.666 38.594 38.000 -0.120 0.000 1.404 322 I HN -0.224 nan 8.210 nan 0.000 0.587 323 D N 2.762 123.244 120.400 0.137 0.000 2.339 323 D HA 0.361 4.998 4.640 -0.005 0.000 0.217 323 D C 0.464 177.024 176.300 0.434 0.000 1.050 323 D CA 0.313 54.452 54.000 0.231 0.000 0.856 323 D CB 0.773 41.627 40.800 0.089 0.000 0.922 323 D HN 0.895 nan 8.370 nan 0.000 0.518 324 G N -0.541 108.400 108.800 0.235 0.000 2.489 324 G HA2 0.394 4.351 3.960 -0.005 0.000 0.291 324 G HA3 0.394 4.351 3.960 -0.005 0.000 0.291 324 G C -2.045 172.831 174.900 -0.040 0.000 1.487 324 G CA -1.128 44.116 45.100 0.240 0.000 0.795 324 G HN 0.024 nan 8.290 nan 0.000 0.513 325 W N 0.658 122.018 121.300 0.099 0.000 2.656 325 W HA 0.706 5.364 4.660 -0.005 0.000 0.327 325 W C 0.209 176.597 176.519 -0.217 0.000 1.041 325 W CA -0.954 56.405 57.345 0.022 0.000 1.229 325 W CB 2.227 31.824 29.460 0.228 0.000 1.397 325 W HN 0.365 nan 8.180 nan 0.000 0.479 326 R N 4.102 124.591 120.500 -0.018 0.000 2.310 326 R HA 0.497 4.834 4.340 -0.005 0.000 0.324 326 R C -1.720 174.460 176.300 -0.199 0.000 0.955 326 R CA -0.695 55.195 56.100 -0.350 0.000 0.830 326 R CB 0.775 30.736 30.300 -0.566 0.000 1.154 326 R HN 0.689 nan 8.270 nan 0.000 0.458 327 L N 5.020 126.054 121.223 -0.315 0.000 2.324 327 L HA 0.289 4.626 4.340 -0.005 0.000 0.274 327 L C -0.279 176.448 176.870 -0.238 0.000 1.012 327 L CA -0.787 53.896 54.840 -0.262 0.000 0.859 327 L CB 1.537 43.439 42.059 -0.263 0.000 1.224 327 L HN 0.600 nan 8.230 nan 0.000 0.429 328 D N 1.109 121.446 120.400 -0.104 0.000 2.357 328 D HA 0.267 4.904 4.640 -0.005 0.000 0.242 328 D C 0.963 177.260 176.300 -0.006 0.000 1.153 328 D CA -0.690 53.277 54.000 -0.054 0.000 0.918 328 D CB 0.681 41.508 40.800 0.045 0.000 1.181 328 D HN 0.222 nan 8.370 nan 0.000 0.435 329 V N -0.645 119.267 119.914 -0.003 0.000 3.078 329 V HA -0.338 3.779 4.120 -0.005 0.000 0.168 329 V C 1.873 178.020 176.094 0.090 0.000 0.466 329 V CA 1.222 63.563 62.300 0.067 0.000 1.138 329 V CB -2.545 29.368 31.823 0.150 0.000 1.308 329 V HN 0.843 nan 8.190 nan 0.000 1.101 330 A N 1.252 124.070 122.820 -0.002 0.000 1.940 330 A HA -0.263 4.054 4.320 -0.005 0.000 0.219 330 A C 1.894 179.600 177.584 0.204 0.000 1.176 330 A CA 2.226 54.366 52.037 0.173 0.000 0.631 330 A CB -0.772 17.980 19.000 -0.413 0.000 0.814 330 A HN 1.119 nan 8.150 nan 0.000 0.446 331 N N -0.553 118.036 118.700 -0.185 0.000 2.513 331 N HA -0.159 4.578 4.740 -0.005 0.000 0.187 331 N C 0.979 176.606 175.510 0.195 0.000 1.056 331 N CA 1.127 54.024 53.050 -0.254 0.000 0.907 331 N CB -0.232 38.011 38.487 -0.405 0.000 0.954 331 N HN 0.661 nan 8.380 nan 0.000 0.445 332 E N 0.043 120.367 120.200 0.208 0.000 2.474 332 E HA 0.195 4.542 4.350 -0.005 0.000 0.195 332 E C 0.052 176.759 176.600 0.179 0.000 1.039 332 E CA -0.085 56.432 56.400 0.196 0.000 0.881 332 E CB 0.575 30.356 29.700 0.135 0.000 0.970 332 E HN 0.472 nan 8.360 nan 0.000 0.486 333 I N 2.519 123.246 120.570 0.261 0.000 2.488 333 I HA 0.036 4.204 4.170 -0.005 0.000 0.299 333 I C 0.044 176.208 176.117 0.079 0.000 0.984 333 I CA -1.004 60.305 61.300 0.015 0.000 1.250 333 I CB 1.112 38.914 38.000 -0.330 0.000 1.389 333 I HN -0.011 nan 8.210 nan 0.000 0.488 334 D N 3.266 123.644 120.400 -0.036 0.000 2.399 334 D HA -0.020 4.617 4.640 -0.005 0.000 0.241 334 D C 1.008 177.382 176.300 0.124 0.000 1.133 334 D CA -0.166 53.875 54.000 0.068 0.000 0.890 334 D CB 0.594 41.444 40.800 0.083 0.000 1.201 334 D HN 0.411 nan 8.370 nan 0.000 0.432 335 H N 0.967 120.216 119.070 0.298 0.000 2.390 335 H HA -0.162 4.391 4.556 -0.005 0.000 0.298 335 H C 1.569 177.029 175.328 0.220 0.000 1.106 335 H CA 1.648 57.877 56.048 0.302 0.000 1.297 335 H CB 0.087 29.910 29.762 0.102 0.000 1.375 335 H HN 0.715 nan 8.280 nan 0.000 0.509 336 E N -0.030 120.325 120.200 0.257 0.000 2.097 336 E HA -0.195 4.152 4.350 -0.005 0.000 0.196 336 E C 2.026 178.708 176.600 0.137 0.000 1.000 336 E CA 0.886 57.383 56.400 0.162 0.000 0.804 336 E CB -0.149 29.621 29.700 0.116 0.000 0.740 336 E HN 0.306 nan 8.360 nan 0.000 0.454 337 F N -0.481 119.441 119.950 -0.048 0.000 2.113 337 F HA -0.135 4.389 4.527 -0.005 0.000 0.297 337 F C 1.684 177.468 175.800 -0.027 0.000 1.103 337 F CA 1.494 59.407 58.000 -0.144 0.000 1.248 337 F CB -0.557 38.207 39.000 -0.393 0.000 0.999 337 F HN 0.074 nan 8.300 nan 0.000 0.475 338 W N 0.821 122.317 121.300 0.328 0.000 2.364 338 W HA -0.142 4.515 4.660 -0.005 0.000 0.281 338 W C 2.501 179.038 176.519 0.029 0.000 1.219 338 W CA 0.497 57.930 57.345 0.146 0.000 1.220 338 W CB -0.253 29.237 29.460 0.051 0.000 1.127 338 W HN -0.133 nan 8.180 nan 0.000 0.556 339 R N 0.481 121.130 120.500 0.249 0.000 2.075 339 R HA -0.126 4.211 4.340 -0.005 0.000 0.232 339 R C 1.820 178.147 176.300 0.045 0.000 1.126 339 R CA 1.417 57.593 56.100 0.127 0.000 0.963 339 R CB -0.604 29.756 30.300 0.100 0.000 0.858 339 R HN 0.381 nan 8.270 nan 0.000 0.435 340 E N 0.056 120.237 120.200 -0.033 0.000 2.015 340 E HA -0.178 4.169 4.350 -0.005 0.000 0.191 340 E C 1.782 178.313 176.600 -0.114 0.000 0.991 340 E CA 0.878 57.211 56.400 -0.112 0.000 0.802 340 E CB -0.283 29.288 29.700 -0.215 0.000 0.759 340 E HN 0.110 nan 8.360 nan 0.000 0.447 341 F N 2.345 122.102 119.950 -0.322 0.000 2.063 341 F HA -0.372 4.152 4.527 -0.004 0.000 0.296 341 F C 2.428 178.221 175.800 -0.011 0.000 1.093 341 F CA 2.254 60.150 58.000 -0.174 0.000 1.229 341 F CB -0.203 38.843 39.000 0.077 0.000 0.971 341 F HN -0.134 nan 8.300 nan 0.000 0.491 342 R N -0.019 120.496 120.500 0.024 0.000 2.075 342 R HA -0.202 4.135 4.340 -0.005 0.000 0.230 342 R C 2.352 178.586 176.300 -0.110 0.000 1.140 342 R CA 2.047 58.111 56.100 -0.060 0.000 0.928 342 R CB -0.591 29.721 30.300 0.019 0.000 0.834 342 R HN 0.467 nan 8.270 nan 0.000 0.429 343 Q N 0.147 119.907 119.800 -0.066 0.000 2.065 343 Q HA -0.273 4.064 4.340 -0.005 0.000 0.213 343 Q C 2.125 178.078 176.000 -0.078 0.000 1.012 343 Q CA 2.438 58.205 55.803 -0.059 0.000 0.876 343 Q CB -0.244 28.466 28.738 -0.047 0.000 0.954 343 Q HN 0.522 nan 8.270 nan 0.000 0.413 344 E N -0.134 119.997 120.200 -0.115 0.000 2.017 344 E HA -0.173 4.174 4.350 -0.005 0.000 0.193 344 E C 2.219 178.756 176.600 -0.105 0.000 0.997 344 E CA 1.453 57.792 56.400 -0.102 0.000 0.804 344 E CB -0.107 29.526 29.700 -0.113 0.000 0.757 344 E HN 0.130 nan 8.360 nan 0.000 0.448 345 V N 1.985 121.770 119.914 -0.216 0.000 2.231 345 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 345 V C 2.212 178.282 176.094 -0.039 0.000 1.054 345 V CA 1.781 63.987 62.300 -0.156 0.000 1.015 345 V CB -0.441 31.157 31.823 -0.375 0.000 0.638 345 V HN 0.193 nan 8.190 nan 0.000 0.444 346 K N 0.036 120.405 120.400 -0.051 0.000 2.280 346 K HA -0.034 4.284 4.320 -0.005 0.000 0.202 346 K C 2.161 178.764 176.600 0.006 0.000 1.047 346 K CA 1.357 57.643 56.287 -0.002 0.000 0.942 346 K CB -0.662 31.831 32.500 -0.012 0.000 0.739 346 K HN 0.526 nan 8.250 nan 0.000 0.457 347 A N 1.140 123.955 122.820 -0.009 0.000 1.929 347 A HA -0.088 4.229 4.320 -0.005 0.000 0.216 347 A C 2.228 179.821 177.584 0.015 0.000 1.176 347 A CA 0.874 52.911 52.037 0.000 0.000 0.628 347 A CB -0.381 18.613 19.000 -0.009 0.000 0.816 347 A HN 0.227 nan 8.150 nan 0.000 0.444 348 L N -1.015 120.222 121.223 0.023 0.000 1.982 348 L HA 0.085 4.422 4.340 -0.005 0.000 0.206 348 L C 1.090 177.989 176.870 0.049 0.000 1.078 348 L CA 1.569 56.434 54.840 0.041 0.000 0.749 348 L CB 0.006 42.102 42.059 0.062 0.000 0.894 348 L HN 0.259 nan 8.230 nan 0.000 0.436 349 K N -0.886 119.555 120.400 0.067 0.000 2.527 349 K HA 0.253 4.570 4.320 -0.005 0.000 0.240 349 K C -2.079 174.576 176.600 0.092 0.000 0.989 349 K CA -1.837 54.497 56.287 0.078 0.000 0.985 349 K CB 1.611 34.171 32.500 0.100 0.000 1.221 349 K HN -0.099 nan 8.250 nan 0.000 0.458 350 P HA -0.229 nan 4.420 nan 0.000 0.216 350 P C -0.219 177.156 177.300 0.126 0.000 1.167 350 P CA 1.507 64.653 63.100 0.077 0.000 0.914 350 P CB 0.092 31.827 31.700 0.058 0.000 0.793 351 D N -0.926 119.580 120.400 0.178 0.000 3.057 351 D HA 0.102 4.739 4.640 -0.005 0.000 0.246 351 D C -0.468 176.124 176.300 0.487 0.000 1.238 351 D CA -0.319 53.872 54.000 0.318 0.000 0.949 351 D CB -0.761 40.270 40.800 0.384 0.000 1.086 351 D HN -0.057 nan 8.370 nan 0.000 0.487 352 V N 1.811 121.939 119.914 0.358 0.000 2.394 352 V HA 0.101 4.218 4.120 -0.005 0.000 0.282 352 V C -0.608 175.743 176.094 0.429 0.000 1.031 352 V CA -1.051 61.499 62.300 0.416 0.000 0.881 352 V CB 0.996 32.994 31.823 0.292 0.000 0.982 352 V HN 0.275 nan 8.190 nan 0.000 0.451 353 Y N 6.382 126.889 120.300 0.345 0.000 2.637 353 Y HA 0.335 4.882 4.550 -0.005 0.000 0.350 353 Y C 0.300 176.279 175.900 0.133 0.000 1.069 353 Y CA -0.851 57.322 58.100 0.122 0.000 1.397 353 Y CB 0.256 38.749 38.460 0.054 0.000 1.163 353 Y HN 0.491 nan 8.280 nan 0.000 0.527 354 I N 8.824 129.393 120.570 -0.002 0.000 2.313 354 I HA 0.088 4.255 4.170 -0.005 0.000 0.286 354 I C -0.811 175.156 176.117 -0.251 0.000 1.091 354 I CA -0.677 60.655 61.300 0.053 0.000 1.216 354 I CB 0.427 38.599 38.000 0.285 0.000 1.434 354 I HN 0.423 nan 8.210 nan 0.000 0.487 355 L N 6.847 127.705 121.223 -0.609 0.000 2.259 355 L HA 0.600 4.938 4.340 -0.005 0.000 0.288 355 L C 0.476 176.866 176.870 -0.800 0.000 1.051 355 L CA 0.086 54.398 54.840 -0.880 0.000 0.824 355 L CB 0.826 42.107 42.059 -1.297 0.000 1.206 355 L HN 0.435 nan 8.230 nan 0.000 0.429 356 G N 3.878 111.992 108.800 -1.143 0.000 2.395 356 G HA2 0.270 4.227 3.960 -0.005 0.000 0.283 356 G HA3 0.270 4.227 3.960 -0.005 0.000 0.283 356 G C -0.976 173.250 174.900 -1.124 0.000 1.178 356 G CA -0.496 43.577 45.100 -1.712 0.000 0.837 356 G HN 0.711 nan 8.290 nan 0.000 0.518 357 Q N 1.480 120.793 119.800 -0.812 0.000 2.314 357 Q HA 0.439 4.776 4.340 -0.005 0.000 0.257 357 Q C -0.805 174.886 176.000 -0.515 0.000 0.975 357 Q CA -0.137 55.341 55.803 -0.542 0.000 0.933 357 Q CB 0.417 28.993 28.738 -0.271 0.000 1.195 357 Q HN 0.448 nan 8.270 nan 0.000 0.426 358 I N 3.524 123.785 120.570 -0.515 0.000 2.534 358 I HA 0.183 4.350 4.170 -0.005 0.000 0.288 358 I C -0.538 175.417 176.117 -0.269 0.000 1.077 358 I CA -0.730 60.245 61.300 -0.541 0.000 1.051 358 I CB 1.586 39.131 38.000 -0.758 0.000 1.234 358 I HN 0.727 nan 8.210 nan 0.000 0.425 359 W N 7.656 128.754 121.300 -0.337 0.000 2.676 359 W HA 0.224 4.882 4.660 -0.004 0.000 0.430 359 W C -0.401 176.084 176.519 -0.057 0.000 0.690 359 W CA 0.090 57.421 57.345 -0.024 0.000 2.297 359 W CB -0.314 29.071 29.460 -0.125 0.000 1.361 359 W HN 0.768 nan 8.180 nan 0.000 0.800 360 H N -2.825 116.407 119.070 0.271 0.000 2.894 360 H HA 0.076 4.629 4.556 -0.004 0.000 0.282 360 H C -0.963 174.495 175.328 0.215 0.000 1.448 360 H CA -1.172 55.018 56.048 0.237 0.000 1.158 360 H CB -0.179 29.706 29.762 0.206 0.000 1.818 360 H HN -0.198 nan 8.280 nan 0.000 0.493 361 D N -0.003 120.673 120.400 0.459 0.000 2.661 361 D HA 0.147 4.784 4.640 -0.005 0.000 0.244 361 D C 0.613 177.253 176.300 0.566 0.000 1.196 361 D CA 1.035 55.276 54.000 0.401 0.000 0.881 361 D CB 0.309 41.276 40.800 0.278 0.000 1.141 361 D HN 0.813 nan 8.370 nan 0.000 0.530 362 A N 4.464 127.619 122.820 0.558 0.000 2.460 362 A HA 0.073 4.390 4.320 -0.005 0.000 0.258 362 A C 1.765 179.772 177.584 0.704 0.000 1.300 362 A CA -0.123 52.275 52.037 0.602 0.000 0.913 362 A CB -0.231 18.884 19.000 0.191 0.000 1.031 362 A HN 0.625 nan 8.150 nan 0.000 0.512 363 M N 1.279 121.256 119.600 0.629 0.000 2.116 363 M HA -0.122 4.355 4.480 -0.005 0.000 0.255 363 M C -1.147 175.349 176.300 0.327 0.000 1.075 363 M CA 2.192 57.764 55.300 0.453 0.000 1.087 363 M CB -1.111 31.672 32.600 0.304 0.000 1.340 363 M HN 0.173 nan 8.290 nan 0.000 0.402 364 P HA -0.161 nan 4.420 nan 0.000 0.219 364 P C 0.707 177.995 177.300 -0.020 0.000 1.146 364 P CA 1.365 64.428 63.100 -0.062 0.000 0.808 364 P CB -0.321 31.126 31.700 -0.421 0.000 0.779 365 W N -1.591 119.911 121.300 0.337 0.000 3.278 365 W HA 0.330 4.986 4.660 -0.006 0.000 0.308 365 W C 0.276 176.975 176.519 0.300 0.000 1.253 365 W CA 0.090 57.661 57.345 0.378 0.000 1.759 365 W CB 0.265 29.992 29.460 0.444 0.000 1.093 365 W HN -0.064 nan 8.180 nan 0.000 0.648 366 L N 0.465 121.937 121.223 0.416 0.000 3.083 366 L HA 0.302 4.640 4.340 -0.005 0.000 0.286 366 L C 1.403 178.454 176.870 0.301 0.000 1.307 366 L CA -0.035 55.008 54.840 0.339 0.000 0.897 366 L CB 0.211 42.330 42.059 0.100 0.000 1.306 366 L HN -0.204 nan 8.230 nan 0.000 0.569 367 R N -0.023 120.668 120.500 0.319 0.000 2.290 367 R HA 0.265 4.602 4.340 -0.005 0.000 0.197 367 R C 1.412 177.947 176.300 0.391 0.000 0.913 367 R CA 0.718 56.989 56.100 0.285 0.000 1.040 367 R CB 0.683 31.083 30.300 0.167 0.000 0.992 367 R HN 0.514 nan 8.270 nan 0.000 0.500 368 G N 1.074 110.106 108.800 0.387 0.000 2.296 368 G HA2 -0.195 3.762 3.960 -0.005 0.000 0.188 368 G HA3 -0.195 3.762 3.960 -0.005 0.000 0.188 368 G C 0.314 175.230 174.900 0.026 0.000 1.000 368 G CA 0.167 45.349 45.100 0.137 0.000 0.672 368 G HN 0.438 nan 8.290 nan 0.000 0.483 369 D N 0.142 120.588 120.400 0.077 0.000 2.368 369 D HA 0.245 4.882 4.640 -0.005 0.000 0.218 369 D C 1.100 177.428 176.300 0.047 0.000 1.112 369 D CA 0.463 54.492 54.000 0.048 0.000 0.834 369 D CB 0.427 41.261 40.800 0.057 0.000 0.953 369 D HN 0.578 nan 8.370 nan 0.000 0.505 370 Q N -0.855 118.965 119.800 0.033 0.000 2.209 370 Q HA 0.251 4.588 4.340 -0.005 0.000 0.201 370 Q C -0.452 175.429 176.000 -0.199 0.000 0.732 370 Q CA -0.636 55.117 55.803 -0.084 0.000 0.555 370 Q CB 0.539 29.252 28.738 -0.041 0.000 2.685 370 Q HN -0.011 nan 8.270 nan 0.000 0.224 371 F N 1.806 121.802 119.950 0.077 0.000 2.390 371 F HA 0.114 4.638 4.527 -0.005 0.000 0.307 371 F C 1.087 176.882 175.800 -0.008 0.000 1.227 371 F CA 0.100 58.072 58.000 -0.046 0.000 1.179 371 F CB 0.346 39.237 39.000 -0.181 0.000 1.280 371 F HN 0.271 nan 8.300 nan 0.000 0.548 372 D N -0.196 120.286 120.400 0.136 0.000 2.417 372 D HA 0.408 5.045 4.640 -0.005 0.000 0.207 372 D C 0.055 176.495 176.300 0.234 0.000 1.075 372 D CA 0.537 54.614 54.000 0.128 0.000 0.851 372 D CB 0.790 41.641 40.800 0.084 0.000 0.976 372 D HN 0.438 nan 8.370 nan 0.000 0.505 373 A N 0.007 122.831 122.820 0.006 0.000 2.544 373 A HA 0.559 4.876 4.320 -0.005 0.000 0.291 373 A C -1.121 176.256 177.584 -0.345 0.000 1.055 373 A CA -0.549 51.421 52.037 -0.111 0.000 0.651 373 A CB 0.779 19.788 19.000 0.014 0.000 1.296 373 A HN 0.009 nan 8.150 nan 0.000 0.431 374 V N -2.342 117.344 119.914 -0.381 0.000 3.164 374 V HA 0.900 5.017 4.120 -0.005 0.000 0.313 374 V C -0.114 175.673 176.094 -0.511 0.000 1.188 374 V CA -1.049 60.934 62.300 -0.529 0.000 1.058 374 V CB 1.714 33.249 31.823 -0.480 0.000 1.110 374 V HN 0.995 nan 8.190 nan 0.000 0.453 375 M N 3.420 122.608 119.600 -0.686 0.000 2.156 375 M HA 0.393 4.870 4.480 -0.005 0.000 0.345 375 M C 0.266 176.021 176.300 -0.909 0.000 1.398 375 M CA 0.084 54.886 55.300 -0.830 0.000 1.148 375 M CB -0.483 31.323 32.600 -1.324 0.000 1.663 375 M HN 0.806 nan 8.290 nan 0.000 0.464 376 N N 3.387 121.790 118.700 -0.495 0.000 2.892 376 N HA -0.029 4.708 4.740 -0.005 0.000 0.300 376 N C 0.119 175.528 175.510 -0.169 0.000 1.211 376 N CA 0.500 53.389 53.050 -0.268 0.000 1.158 376 N CB -0.286 38.128 38.487 -0.121 0.000 1.455 376 N HN 0.661 nan 8.380 nan 0.000 0.524 377 Y N 0.974 121.170 120.300 -0.173 0.000 2.224 377 Y HA -0.063 4.485 4.550 -0.004 0.000 0.289 377 Y C -0.501 175.408 175.900 0.015 0.000 1.146 377 Y CA 0.442 58.418 58.100 -0.206 0.000 1.182 377 Y CB -0.761 37.338 38.460 -0.602 0.000 0.983 377 Y HN 0.419 nan 8.280 nan 0.000 0.524 378 P HA -0.227 nan 4.420 nan 0.000 0.218 378 P C 1.342 178.766 177.300 0.207 0.000 1.148 378 P CA 1.481 64.710 63.100 0.215 0.000 0.822 378 P CB -0.234 31.600 31.700 0.224 0.000 0.784 379 F N 0.010 119.998 119.950 0.063 0.000 2.146 379 F HA -0.156 4.368 4.527 -0.005 0.000 0.298 379 F C 1.936 177.755 175.800 0.031 0.000 1.096 379 F CA 1.660 59.672 58.000 0.020 0.000 1.275 379 F CB -1.008 37.970 39.000 -0.037 0.000 1.008 379 F HN -0.173 nan 8.300 nan 0.000 0.480 380 T N -0.009 114.666 114.554 0.201 0.000 2.614 380 T HA -0.257 4.091 4.350 -0.005 0.000 0.263 380 T C 1.458 176.140 174.700 -0.031 0.000 1.055 380 T CA 1.860 63.992 62.100 0.054 0.000 1.162 380 T CB -0.681 68.286 68.868 0.165 0.000 0.863 380 T HN 0.421 nan 8.240 nan 0.000 0.414 381 D N 0.610 121.045 120.400 0.059 0.000 2.154 381 D HA -0.132 4.505 4.640 -0.005 0.000 0.190 381 D C 2.223 178.516 176.300 -0.012 0.000 1.003 381 D CA 1.788 55.813 54.000 0.041 0.000 0.849 381 D CB -0.745 40.112 40.800 0.095 0.000 0.942 381 D HN 0.368 nan 8.370 nan 0.000 0.446 382 G N -0.065 108.734 108.800 -0.001 0.000 2.587 382 G HA2 -0.283 3.675 3.960 -0.005 0.000 0.217 382 G HA3 -0.283 3.675 3.960 -0.005 0.000 0.217 382 G C 1.860 176.735 174.900 -0.041 0.000 1.240 382 G CA 1.689 46.814 45.100 0.042 0.000 0.794 382 G HN 0.318 nan 8.290 nan 0.000 0.580 383 V N 1.066 120.878 119.914 -0.171 0.000 2.317 383 V HA -0.223 3.894 4.120 -0.005 0.000 0.251 383 V C 2.941 178.904 176.094 -0.219 0.000 1.065 383 V CA 1.844 63.947 62.300 -0.328 0.000 1.049 383 V CB -0.570 30.947 31.823 -0.511 0.000 0.651 383 V HN 0.343 nan 8.190 nan 0.000 0.450 384 L N -0.899 120.218 121.223 -0.176 0.000 2.027 384 L HA -0.116 4.221 4.340 -0.005 0.000 0.206 384 L C 2.787 179.573 176.870 -0.140 0.000 1.074 384 L CA 1.526 56.284 54.840 -0.136 0.000 0.745 384 L CB -0.557 41.439 42.059 -0.105 0.000 0.898 384 L HN 0.164 nan 8.230 nan 0.000 0.433 385 R N -1.086 119.342 120.500 -0.120 0.000 2.159 385 R HA -0.187 4.150 4.340 -0.005 0.000 0.237 385 R C 2.084 178.304 176.300 -0.133 0.000 1.131 385 R CA 1.530 57.569 56.100 -0.101 0.000 0.982 385 R CB -0.180 30.087 30.300 -0.055 0.000 0.868 385 R HN 0.262 nan 8.270 nan 0.000 0.453 386 F N -0.383 119.290 119.950 -0.462 0.000 2.208 386 F HA 0.060 4.584 4.527 -0.005 0.000 0.282 386 F C 1.577 177.012 175.800 -0.607 0.000 1.071 386 F CA 0.782 58.375 58.000 -0.678 0.000 1.228 386 F CB -0.466 37.728 39.000 -1.344 0.000 1.088 386 F HN -0.234 nan 8.300 nan 0.000 0.512 387 F N 0.649 120.209 119.950 -0.650 0.000 2.128 387 F HA 0.047 4.571 4.527 -0.005 0.000 0.295 387 F C 2.493 178.051 175.800 -0.403 0.000 1.100 387 F CA 1.494 59.139 58.000 -0.592 0.000 1.260 387 F CB -1.327 37.420 39.000 -0.421 0.000 1.009 387 F HN 0.100 nan 8.300 nan 0.000 0.476 388 A N 0.034 122.773 122.820 -0.135 0.000 1.843 388 A HA -0.053 4.264 4.320 -0.005 0.000 0.213 388 A C 2.142 179.634 177.584 -0.152 0.000 1.239 388 A CA 1.043 52.991 52.037 -0.148 0.000 0.606 388 A CB -0.587 18.334 19.000 -0.132 0.000 0.903 388 A HN 0.217 nan 8.150 nan 0.000 0.455 389 K N -0.886 119.430 120.400 -0.141 0.000 2.097 389 K HA -0.065 4.252 4.320 -0.005 0.000 0.205 389 K C -0.187 176.338 176.600 -0.126 0.000 1.050 389 K CA 1.113 57.330 56.287 -0.117 0.000 0.938 389 K CB -0.078 32.363 32.500 -0.097 0.000 0.718 389 K HN 0.578 nan 8.250 nan 0.000 0.442 390 E N -0.857 119.237 120.200 -0.177 0.000 2.957 390 E HA -0.246 4.102 4.350 -0.005 0.000 0.287 390 E C 0.178 176.712 176.600 -0.110 0.000 0.976 390 E CA 0.572 56.858 56.400 -0.190 0.000 0.907 390 E CB -1.432 28.183 29.700 -0.141 0.000 1.456 390 E HN 0.483 nan 8.360 nan 0.000 0.421 391 E N 0.184 120.332 120.200 -0.087 0.000 2.216 391 E HA 0.003 4.350 4.350 -0.005 0.000 0.192 391 E C 1.405 177.985 176.600 -0.033 0.000 0.988 391 E CA 1.048 57.415 56.400 -0.055 0.000 0.834 391 E CB 0.092 29.761 29.700 -0.053 0.000 0.772 391 E HN 0.508 nan 8.360 nan 0.000 0.479 392 I N -1.360 119.204 120.570 -0.009 0.000 2.750 392 I HA 0.376 4.543 4.170 -0.005 0.000 0.308 392 I C 0.459 176.627 176.117 0.085 0.000 1.016 392 I CA -1.174 60.136 61.300 0.015 0.000 1.098 392 I CB 1.739 39.740 38.000 0.002 0.000 1.279 392 I HN -0.189 nan 8.210 nan 0.000 0.454 393 S N 3.273 118.994 115.700 0.035 0.000 2.640 393 S HA 0.494 4.961 4.470 -0.005 0.000 0.262 393 S C 1.162 175.758 174.600 -0.007 0.000 1.232 393 S CA -0.072 58.163 58.200 0.058 0.000 0.988 393 S CB 1.216 64.411 63.200 -0.009 0.000 1.034 393 S HN 0.938 nan 8.310 nan 0.000 0.569 394 A N 0.297 123.094 122.820 -0.038 0.000 1.970 394 A HA 0.048 4.366 4.320 -0.005 0.000 0.216 394 A C 2.290 179.663 177.584 -0.352 0.000 1.170 394 A CA 0.680 52.507 52.037 -0.350 0.000 0.645 394 A CB -0.716 18.231 19.000 -0.087 0.000 0.816 394 A HN 0.730 nan 8.150 nan 0.000 0.447 395 R N 0.096 120.475 120.500 -0.202 0.000 2.092 395 R HA -0.117 4.220 4.340 -0.005 0.000 0.231 395 R C 2.131 178.298 176.300 -0.222 0.000 1.119 395 R CA 1.828 57.812 56.100 -0.193 0.000 0.970 395 R CB -0.437 29.809 30.300 -0.090 0.000 0.864 395 R HN 0.749 nan 8.270 nan 0.000 0.440 396 Q N -0.954 118.738 119.800 -0.180 0.000 2.050 396 Q HA -0.170 4.167 4.340 -0.005 0.000 0.202 396 Q C 1.924 177.804 176.000 -0.201 0.000 0.980 396 Q CA 1.628 57.339 55.803 -0.152 0.000 0.840 396 Q CB -0.310 28.372 28.738 -0.093 0.000 0.898 396 Q HN 0.216 nan 8.270 nan 0.000 0.424 397 F N 1.380 121.021 119.950 -0.516 0.000 2.095 397 F HA -0.184 4.340 4.527 -0.005 0.000 0.298 397 F C 2.163 177.568 175.800 -0.659 0.000 1.104 397 F CA 1.381 58.983 58.000 -0.663 0.000 1.232 397 F CB -0.661 37.599 39.000 -1.232 0.000 0.987 397 F HN 0.006 nan 8.300 nan 0.000 0.475 398 A N 0.431 122.678 122.820 -0.954 0.000 1.933 398 A HA -0.217 4.101 4.320 -0.005 0.000 0.218 398 A C 2.151 179.359 177.584 -0.626 0.000 1.175 398 A CA 1.825 53.041 52.037 -1.368 0.000 0.628 398 A CB -0.938 17.268 19.000 -1.323 0.000 0.814 398 A HN 0.511 nan 8.150 nan 0.000 0.444 399 N N -0.252 118.227 118.700 -0.368 0.000 2.043 399 N HA -0.147 4.590 4.740 -0.005 0.000 0.193 399 N C 1.832 177.299 175.510 -0.070 0.000 1.037 399 N CA 1.438 54.401 53.050 -0.144 0.000 0.851 399 N CB -0.389 38.032 38.487 -0.110 0.000 1.027 399 N HN 0.416 nan 8.380 nan 0.000 0.422 400 Q N -0.107 119.615 119.800 -0.130 0.000 2.224 400 Q HA 0.054 4.391 4.340 -0.005 0.000 0.203 400 Q C 1.862 177.859 176.000 -0.004 0.000 0.970 400 Q CA 0.664 56.449 55.803 -0.031 0.000 0.865 400 Q CB -0.055 28.661 28.738 -0.037 0.000 0.922 400 Q HN 0.397 nan 8.270 nan 0.000 0.445 401 M N -0.824 118.669 119.600 -0.180 0.000 2.200 401 M HA -0.041 4.437 4.480 -0.005 0.000 0.265 401 M C 1.943 178.338 176.300 0.158 0.000 1.066 401 M CA 0.994 56.274 55.300 -0.032 0.000 1.127 401 M CB -0.606 31.872 32.600 -0.203 0.000 1.379 401 M HN 0.180 nan 8.290 nan 0.000 0.420 402 M N -1.270 118.419 119.600 0.147 0.000 2.200 402 M HA -0.164 4.313 4.480 -0.005 0.000 0.265 402 M C 2.164 178.596 176.300 0.220 0.000 1.066 402 M CA 1.593 57.051 55.300 0.262 0.000 1.127 402 M CB -1.555 31.219 32.600 0.290 0.000 1.379 402 M HN 0.319 nan 8.290 nan 0.000 0.420 403 H N 0.922 120.044 119.070 0.086 0.000 2.387 403 H HA -0.104 4.449 4.556 -0.005 0.000 0.299 403 H C 1.893 177.212 175.328 -0.015 0.000 1.099 403 H CA 2.317 58.393 56.048 0.047 0.000 1.315 403 H CB 0.059 29.870 29.762 0.082 0.000 1.380 403 H HN 0.204 nan 8.280 nan 0.000 0.513 404 V N -1.499 118.444 119.914 0.048 0.000 2.719 404 V HA -0.051 4.066 4.120 -0.005 0.000 0.252 404 V C 2.207 178.281 176.094 -0.034 0.000 1.065 404 V CA 1.358 63.659 62.300 0.002 0.000 1.086 404 V CB -0.585 31.344 31.823 0.176 0.000 0.700 404 V HN 0.376 nan 8.190 nan 0.000 0.467 405 L N -0.090 121.124 121.223 -0.016 0.000 2.095 405 L HA 0.000 4.337 4.340 -0.005 0.000 0.204 405 L C 2.614 179.294 176.870 -0.316 0.000 1.080 405 L CA 1.787 56.557 54.840 -0.116 0.000 0.759 405 L CB -0.704 41.264 42.059 -0.151 0.000 0.914 405 L HN 0.364 nan 8.230 nan 0.000 0.439 406 H N -1.176 117.674 119.070 -0.367 0.000 2.556 406 H HA -0.046 4.507 4.556 -0.005 0.000 0.268 406 H C 2.358 177.360 175.328 -0.544 0.000 0.996 406 H CA 0.861 56.585 56.048 -0.539 0.000 1.157 406 H CB 0.164 29.270 29.762 -1.095 0.000 1.355 406 H HN 0.305 nan 8.280 nan 0.000 0.597 407 S N -0.557 114.883 115.700 -0.434 0.000 2.461 407 S HA -0.046 4.421 4.470 -0.005 0.000 0.228 407 S C 0.239 174.533 174.600 -0.510 0.000 1.005 407 S CA 0.252 58.138 58.200 -0.523 0.000 0.942 407 S CB 0.040 62.821 63.200 -0.699 0.000 0.776 407 S HN 0.189 nan 8.310 nan 0.000 0.514 408 Y N 1.088 121.279 120.300 -0.181 0.000 2.650 408 Y HA 0.695 5.242 4.550 -0.005 0.000 0.331 408 Y C -2.661 173.058 175.900 -0.301 0.000 1.082 408 Y CA -2.860 55.116 58.100 -0.207 0.000 1.171 408 Y CB 0.355 38.694 38.460 -0.201 0.000 1.326 408 Y HN -0.053 nan 8.280 nan 0.000 0.513 409 P HA 0.179 nan 4.420 nan 0.000 0.276 409 P C 0.020 177.056 177.300 -0.441 0.000 1.244 409 P CA -0.147 62.470 63.100 -0.805 0.000 0.801 409 P CB 0.841 31.746 31.700 -1.326 0.000 1.006 410 N N 1.647 120.227 118.700 -0.199 0.000 2.120 410 N HA -0.156 4.581 4.740 -0.005 0.000 0.188 410 N C 1.169 176.685 175.510 0.010 0.000 1.024 410 N CA 1.555 54.606 53.050 0.001 0.000 0.852 410 N CB -0.900 37.698 38.487 0.185 0.000 1.003 410 N HN 0.515 nan 8.380 nan 0.000 0.424 411 N N 0.253 118.990 118.700 0.062 0.000 2.381 411 N HA -0.063 4.674 4.740 -0.005 0.000 0.182 411 N C 1.481 176.897 175.510 -0.156 0.000 1.025 411 N CA 0.550 53.625 53.050 0.041 0.000 0.888 411 N CB -0.689 37.829 38.487 0.051 0.000 0.965 411 N HN 0.052 nan 8.380 nan 0.000 0.438 412 V N 0.850 120.481 119.914 -0.471 0.000 2.488 412 V HA -0.082 4.035 4.120 -0.005 0.000 0.246 412 V C 1.798 177.713 176.094 -0.298 0.000 1.046 412 V CA 1.172 63.101 62.300 -0.618 0.000 1.053 412 V CB -0.574 30.758 31.823 -0.817 0.000 0.679 412 V HN 0.305 nan 8.190 nan 0.000 0.458 413 N N 0.464 119.026 118.700 -0.229 0.000 2.309 413 N HA -0.137 4.601 4.740 -0.005 0.000 0.182 413 N C 1.723 177.150 175.510 -0.138 0.000 1.018 413 N CA 1.034 53.985 53.050 -0.165 0.000 0.876 413 N CB -0.139 38.256 38.487 -0.153 0.000 0.972 413 N HN 0.608 nan 8.380 nan 0.000 0.434 414 E N 0.078 120.220 120.200 -0.097 0.000 2.338 414 E HA -0.006 4.341 4.350 -0.005 0.000 0.197 414 E C 0.585 177.152 176.600 -0.054 0.000 1.007 414 E CA 0.545 56.904 56.400 -0.067 0.000 0.849 414 E CB 0.135 29.832 29.700 -0.005 0.000 0.774 414 E HN 0.265 nan 8.360 nan 0.000 0.506 415 A N 0.764 123.569 122.820 -0.025 0.000 2.631 415 A HA 0.517 4.834 4.320 -0.005 0.000 0.294 415 A C 0.353 177.974 177.584 0.062 0.000 1.156 415 A CA -0.298 51.747 52.037 0.013 0.000 0.963 415 A CB 0.413 19.470 19.000 0.095 0.000 1.202 415 A HN 0.131 nan 8.150 nan 0.000 0.523 416 A N -0.135 122.673 122.820 -0.019 0.000 2.409 416 A HA 0.538 4.855 4.320 -0.005 0.000 0.267 416 A C -0.394 177.192 177.584 0.003 0.000 1.127 416 A CA -0.236 51.777 52.037 -0.039 0.000 0.795 416 A CB -0.322 18.618 19.000 -0.100 0.000 1.061 416 A HN 0.487 nan 8.150 nan 0.000 0.502 417 F N 3.001 122.852 119.950 -0.164 0.000 2.490 417 F HA 0.123 4.647 4.527 -0.005 0.000 0.357 417 F C 0.325 175.967 175.800 -0.264 0.000 1.166 417 F CA 0.039 57.924 58.000 -0.192 0.000 1.116 417 F CB -0.070 38.754 39.000 -0.294 0.000 1.171 417 F HN 0.622 nan 8.300 nan 0.000 0.576 418 N N 7.760 126.182 118.700 -0.462 0.000 2.527 418 N HA 0.403 5.140 4.740 -0.005 0.000 0.236 418 N C -1.081 174.212 175.510 -0.362 0.000 0.999 418 N CA -0.608 52.106 53.050 -0.559 0.000 0.935 418 N CB 0.995 38.969 38.487 -0.856 0.000 1.132 418 N HN 0.500 nan 8.380 nan 0.000 0.511 419 L N -0.537 120.586 121.223 -0.167 0.000 2.341 419 L HA 0.567 4.905 4.340 -0.005 0.000 0.267 419 L C -0.106 176.827 176.870 0.105 0.000 1.009 419 L CA -0.964 53.848 54.840 -0.048 0.000 0.819 419 L CB 1.572 43.599 42.059 -0.053 0.000 1.323 419 L HN 0.409 nan 8.230 nan 0.000 0.425 420 L N 1.470 122.714 121.223 0.035 0.000 2.463 420 L HA 0.485 4.822 4.340 -0.005 0.000 0.219 420 L C 0.966 177.800 176.870 -0.060 0.000 1.088 420 L CA 0.657 55.482 54.840 -0.026 0.000 0.849 420 L CB 0.207 42.163 42.059 -0.171 0.000 1.012 420 L HN 0.927 nan 8.230 nan 0.000 0.468 421 G N -1.108 107.651 108.800 -0.069 0.000 2.623 421 G HA2 0.546 4.503 3.960 -0.005 0.000 0.290 421 G HA3 0.546 4.503 3.960 -0.005 0.000 0.290 421 G C -1.291 173.449 174.900 -0.266 0.000 1.437 421 G CA 0.280 45.291 45.100 -0.148 0.000 0.798 421 G HN 0.005 nan 8.290 nan 0.000 0.488 422 S N -1.705 113.695 115.700 -0.500 0.000 2.843 422 S HA 0.475 4.942 4.470 -0.005 0.000 0.301 422 S C 0.768 174.772 174.600 -0.993 0.000 1.206 422 S CA 0.158 57.951 58.200 -0.679 0.000 0.875 422 S CB 0.994 64.162 63.200 -0.052 0.000 1.248 422 S HN 1.289 nan 8.310 nan 0.000 0.555 423 H N 0.098 118.804 119.070 -0.607 0.000 2.547 423 H HA 0.271 4.825 4.556 -0.004 0.000 0.272 423 H C -0.106 175.092 175.328 -0.216 0.000 0.989 423 H CA 0.917 56.792 56.048 -0.290 0.000 1.214 423 H CB -0.540 29.179 29.762 -0.071 0.000 1.389 423 H HN 0.567 nan 8.280 nan 0.000 0.577 424 D N 1.345 121.371 120.400 -0.623 0.000 2.398 424 D HA 0.057 4.694 4.640 -0.005 0.000 0.210 424 D C 0.704 176.857 176.300 -0.245 0.000 1.094 424 D CA 0.501 54.230 54.000 -0.450 0.000 0.839 424 D CB 0.936 41.466 40.800 -0.450 0.000 0.963 424 D HN 0.549 nan 8.370 nan 0.000 0.506 425 T N -2.880 111.532 114.554 -0.237 0.000 2.883 425 T HA 0.559 4.906 4.350 -0.005 0.000 0.284 425 T C 0.505 175.103 174.700 -0.170 0.000 1.041 425 T CA -0.623 61.378 62.100 -0.166 0.000 1.007 425 T CB 1.971 70.760 68.868 -0.131 0.000 1.220 425 T HN -0.287 nan 8.240 nan 0.000 0.552 426 S N 0.158 115.781 115.700 -0.129 0.000 2.655 426 S HA 0.459 4.926 4.470 -0.005 0.000 0.265 426 S C 0.193 174.726 174.600 -0.111 0.000 1.240 426 S CA -0.886 57.249 58.200 -0.108 0.000 0.986 426 S CB 0.172 63.318 63.200 -0.089 0.000 0.985 426 S HN 0.493 nan 8.310 nan 0.000 0.562 427 R N 1.881 122.333 120.500 -0.081 0.000 2.298 427 R HA 0.179 4.516 4.340 -0.005 0.000 0.310 427 R C 1.586 177.842 176.300 -0.072 0.000 1.068 427 R CA -0.244 55.820 56.100 -0.060 0.000 0.957 427 R CB -0.063 30.211 30.300 -0.042 0.000 1.003 427 R HN 0.731 nan 8.270 nan 0.000 0.454 428 I N 0.738 121.259 120.570 -0.082 0.000 2.181 428 I HA -0.367 3.800 4.170 -0.005 0.000 0.247 428 I C 1.814 177.875 176.117 -0.094 0.000 1.081 428 I CA 1.542 62.777 61.300 -0.109 0.000 1.340 428 I CB -0.419 37.484 38.000 -0.162 0.000 1.036 428 I HN 0.372 nan 8.210 nan 0.000 0.417 429 L N 1.326 122.512 121.223 -0.063 0.000 2.083 429 L HA -0.112 4.225 4.340 -0.005 0.000 0.209 429 L C 2.437 179.268 176.870 -0.064 0.000 1.083 429 L CA 2.254 57.061 54.840 -0.055 0.000 0.752 429 L CB -1.078 40.967 42.059 -0.024 0.000 0.899 429 L HN 0.254 nan 8.230 nan 0.000 0.433 430 T N -1.283 113.234 114.554 -0.061 0.000 2.915 430 T HA -0.084 4.263 4.350 -0.005 0.000 0.269 430 T C 1.857 176.515 174.700 -0.070 0.000 1.071 430 T CA 1.346 63.410 62.100 -0.062 0.000 1.132 430 T CB -0.123 68.710 68.868 -0.058 0.000 0.878 430 T HN 0.220 nan 8.240 nan 0.000 0.479 431 V N 0.313 120.179 119.914 -0.080 0.000 2.719 431 V HA -0.074 4.043 4.120 -0.005 0.000 0.252 431 V C 2.326 178.362 176.094 -0.096 0.000 1.065 431 V CA 0.830 63.078 62.300 -0.086 0.000 1.086 431 V CB -0.540 31.227 31.823 -0.093 0.000 0.700 431 V HN 0.515 nan 8.190 nan 0.000 0.467 432 C N 1.370 120.607 119.300 -0.104 0.000 2.546 432 C HA 0.346 4.803 4.460 -0.005 0.000 0.275 432 C C 2.040 176.963 174.990 -0.112 0.000 1.393 432 C CA 0.280 59.223 59.018 -0.125 0.000 1.703 432 C CB -1.736 25.920 27.740 -0.140 0.000 1.710 432 C HN 0.830 nan 8.230 nan 0.000 0.581 433 G N 0.278 109.026 108.800 -0.087 0.000 2.203 433 G HA2 -0.014 3.943 3.960 -0.005 0.000 0.263 433 G HA3 -0.014 3.943 3.960 -0.005 0.000 0.263 433 G C 0.951 175.811 174.900 -0.066 0.000 1.012 433 G CA 0.630 45.687 45.100 -0.071 0.000 0.749 433 G HN 1.531 nan 8.290 nan 0.000 0.512 434 G N -1.176 107.582 108.800 -0.069 0.000 2.176 434 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.253 434 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.253 434 G C 0.083 174.942 174.900 -0.068 0.000 0.979 434 G CA 0.783 45.848 45.100 -0.058 0.000 0.641 434 G HN 1.111 nan 8.290 nan 0.000 0.530 435 D N 1.234 121.572 120.400 -0.103 0.000 2.374 435 D HA 0.323 4.960 4.640 -0.005 0.000 0.240 435 D C 1.950 178.166 176.300 -0.141 0.000 1.229 435 D CA -0.648 53.269 54.000 -0.138 0.000 0.895 435 D CB 0.118 40.782 40.800 -0.227 0.000 1.046 435 D HN 0.046 nan 8.370 nan 0.000 0.498 436 I N 3.901 124.419 120.570 -0.088 0.000 2.208 436 I HA -0.279 3.888 4.170 -0.005 0.000 0.245 436 I C 2.236 178.297 176.117 -0.092 0.000 1.097 436 I CA 1.025 62.291 61.300 -0.057 0.000 1.363 436 I CB -0.476 37.511 38.000 -0.021 0.000 1.051 436 I HN 0.430 nan 8.210 nan 0.000 0.413 437 R N 0.721 121.144 120.500 -0.127 0.000 2.117 437 R HA -0.209 4.128 4.340 -0.005 0.000 0.243 437 R C 2.220 178.381 176.300 -0.233 0.000 1.143 437 R CA 1.356 57.374 56.100 -0.137 0.000 0.968 437 R CB -0.325 29.906 30.300 -0.115 0.000 0.863 437 R HN 0.450 nan 8.270 nan 0.000 0.444 438 K N 0.233 120.420 120.400 -0.355 0.000 2.031 438 K HA -0.044 4.273 4.320 -0.005 0.000 0.205 438 K C 2.131 178.611 176.600 -0.199 0.000 1.049 438 K CA 1.172 57.261 56.287 -0.330 0.000 0.939 438 K CB -0.064 32.217 32.500 -0.365 0.000 0.717 438 K HN -0.009 nan 8.250 nan 0.000 0.438 439 V N 2.389 122.221 119.914 -0.138 0.000 2.392 439 V HA -0.279 3.838 4.120 -0.005 0.000 0.249 439 V C 2.053 178.176 176.094 0.049 0.000 1.059 439 V CA 1.727 63.988 62.300 -0.065 0.000 1.051 439 V CB -0.490 31.360 31.823 0.044 0.000 0.658 439 V HN 0.311 nan 8.190 nan 0.000 0.455 440 K N -0.102 120.308 120.400 0.016 0.000 2.063 440 K HA -0.145 4.172 4.320 -0.005 0.000 0.208 440 K C 2.094 178.668 176.600 -0.043 0.000 1.048 440 K CA 1.427 57.717 56.287 0.006 0.000 0.928 440 K CB -0.343 31.922 32.500 -0.392 0.000 0.713 440 K HN 0.393 nan 8.250 nan 0.000 0.442 441 L N 0.913 121.985 121.223 -0.251 0.000 2.093 441 L HA -0.176 4.162 4.340 -0.005 0.000 0.208 441 L C 2.408 178.911 176.870 -0.611 0.000 1.085 441 L CA 0.967 55.549 54.840 -0.430 0.000 0.755 441 L CB -0.573 41.303 42.059 -0.304 0.000 0.904 441 L HN 0.195 nan 8.230 nan 0.000 0.435 442 L N -0.868 120.061 121.223 -0.490 0.000 1.970 442 L HA -0.251 4.086 4.340 -0.005 0.000 0.212 442 L C 2.626 179.338 176.870 -0.264 0.000 1.071 442 L CA 1.673 56.224 54.840 -0.482 0.000 0.751 442 L CB -0.715 41.085 42.059 -0.431 0.000 0.889 442 L HN 0.089 nan 8.230 nan 0.000 0.432 443 F N -0.319 119.569 119.950 -0.103 0.000 2.120 443 F HA -0.326 4.198 4.527 -0.004 0.000 0.300 443 F C 2.423 178.175 175.800 -0.079 0.000 1.095 443 F CA 1.331 59.294 58.000 -0.062 0.000 1.249 443 F CB -0.424 38.535 39.000 -0.068 0.000 0.995 443 F HN 0.063 nan 8.300 nan 0.000 0.480 444 L N -0.444 120.816 121.223 0.062 0.000 1.989 444 L HA -0.260 4.077 4.340 -0.005 0.000 0.211 444 L C 2.123 179.071 176.870 0.130 0.000 1.071 444 L CA 1.832 56.681 54.840 0.015 0.000 0.749 444 L CB -1.112 40.869 42.059 -0.130 0.000 0.890 444 L HN 0.142 nan 8.230 nan 0.000 0.431 445 F N -0.188 119.720 119.950 -0.070 0.000 2.186 445 F HA -0.189 4.335 4.527 -0.005 0.000 0.299 445 F C 2.641 178.561 175.800 0.201 0.000 1.090 445 F CA 1.902 59.968 58.000 0.111 0.000 1.307 445 F CB -0.250 38.744 39.000 -0.010 0.000 1.019 445 F HN 0.328 nan 8.300 nan 0.000 0.489 446 Q N 0.388 120.367 119.800 0.298 0.000 2.020 446 Q HA -0.183 4.155 4.340 -0.005 0.000 0.202 446 Q C 1.827 177.933 176.000 0.177 0.000 0.982 446 Q CA 1.905 57.894 55.803 0.311 0.000 0.838 446 Q CB -0.315 28.554 28.738 0.218 0.000 0.899 446 Q HN 0.503 nan 8.270 nan 0.000 0.423 447 L N 0.666 121.974 121.223 0.142 0.000 2.675 447 L HA 0.035 4.372 4.340 -0.005 0.000 0.239 447 L C 1.137 178.052 176.870 0.076 0.000 1.151 447 L CA 0.754 55.651 54.840 0.096 0.000 0.905 447 L CB -0.049 42.056 42.059 0.077 0.000 1.057 447 L HN 0.343 nan 8.230 nan 0.000 0.435 448 T N -5.244 109.358 114.554 0.079 0.000 3.058 448 T HA 0.169 4.517 4.350 -0.005 0.000 0.278 448 T C 0.027 174.742 174.700 0.025 0.000 0.974 448 T CA -0.294 61.846 62.100 0.066 0.000 0.893 448 T CB -0.061 68.884 68.868 0.128 0.000 1.138 448 T HN -0.052 nan 8.240 nan 0.000 0.529 449 F N 3.131 122.966 119.950 -0.192 0.000 2.394 449 F HA 0.523 5.047 4.527 -0.005 0.000 0.340 449 F C 0.469 176.166 175.800 -0.172 0.000 1.105 449 F CA -0.593 57.257 58.000 -0.250 0.000 1.124 449 F CB 1.182 40.046 39.000 -0.227 0.000 1.145 449 F HN -0.101 nan 8.300 nan 0.000 0.505 450 T N 4.533 118.771 114.554 -0.527 0.000 2.902 450 T HA 0.490 4.837 4.350 -0.005 0.000 0.301 450 T C 0.305 174.851 174.700 -0.256 0.000 1.012 450 T CA 1.063 62.950 62.100 -0.355 0.000 1.151 450 T CB -0.097 68.531 68.868 -0.399 0.000 0.946 450 T HN 1.089 nan 8.240 nan 0.000 0.542 451 G N 1.932 110.649 108.800 -0.138 0.000 2.302 451 G HA2 0.190 4.147 3.960 -0.005 0.000 0.276 451 G HA3 0.190 4.147 3.960 -0.005 0.000 0.276 451 G C -0.674 174.187 174.900 -0.064 0.000 1.316 451 G CA -0.358 44.683 45.100 -0.098 0.000 0.988 451 G HN 0.706 nan 8.290 nan 0.000 0.479 452 S N 1.891 117.567 115.700 -0.041 0.000 2.505 452 S HA 0.690 5.157 4.470 -0.005 0.000 0.280 452 S C -2.363 172.210 174.600 -0.046 0.000 1.197 452 S CA -1.035 57.184 58.200 0.031 0.000 1.138 452 S CB 0.737 64.037 63.200 0.166 0.000 1.010 452 S HN 0.431 nan 8.310 nan 0.000 0.480 453 P HA 0.202 nan 4.420 nan 0.000 0.269 453 P C -0.779 176.476 177.300 -0.076 0.000 1.215 453 P CA -0.383 62.651 63.100 -0.110 0.000 0.780 453 P CB 0.493 32.190 31.700 -0.005 0.000 0.898 454 C N 4.208 123.401 119.300 -0.179 0.000 2.609 454 C HA 0.649 5.106 4.460 -0.005 0.000 0.313 454 C C -0.983 174.049 174.990 0.069 0.000 1.175 454 C CA -0.580 58.402 59.018 -0.061 0.000 1.434 454 C CB -0.123 27.334 27.740 -0.471 0.000 2.005 454 C HN 0.451 nan 8.230 nan 0.000 0.471 455 I N 5.266 125.941 120.570 0.175 0.000 2.378 455 I HA 0.275 4.442 4.170 -0.005 0.000 0.291 455 I C -0.836 175.278 176.117 -0.005 0.000 0.992 455 I CA -0.616 60.781 61.300 0.162 0.000 1.154 455 I CB 1.283 39.449 38.000 0.277 0.000 1.315 455 I HN 0.627 nan 8.210 nan 0.000 0.448 456 Y N 7.817 128.051 120.300 -0.110 0.000 2.377 456 Y HA 0.142 4.689 4.550 -0.004 0.000 0.330 456 Y C 0.028 175.726 175.900 -0.337 0.000 1.108 456 Y CA -0.863 57.132 58.100 -0.176 0.000 1.308 456 Y CB 0.335 38.724 38.460 -0.118 0.000 1.216 456 Y HN 0.445 nan 8.280 nan 0.000 0.518 457 Y N 3.932 123.738 120.300 -0.822 0.000 2.881 457 Y HA 0.303 4.850 4.550 -0.005 0.000 0.335 457 Y C 1.069 176.779 175.900 -0.318 0.000 1.263 457 Y CA -0.253 57.487 58.100 -0.601 0.000 1.572 457 Y CB -0.188 38.120 38.460 -0.253 0.000 1.237 457 Y HN 0.928 nan 8.280 nan 0.000 0.568 458 G N 2.956 111.736 108.800 -0.034 0.000 2.225 458 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.254 458 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.254 458 G C 0.713 175.587 174.900 -0.042 0.000 0.988 458 G CA 0.308 45.355 45.100 -0.089 0.000 0.625 458 G HN 0.628 nan 8.290 nan 0.000 0.527 459 D N 0.912 121.311 120.400 -0.002 0.000 2.312 459 D HA 0.018 4.655 4.640 -0.005 0.000 0.211 459 D C 2.396 178.877 176.300 0.302 0.000 0.964 459 D CA 1.210 55.300 54.000 0.151 0.000 0.877 459 D CB 0.033 40.959 40.800 0.209 0.000 0.924 459 D HN 0.750 nan 8.370 nan 0.000 0.515 460 E N 0.888 121.213 120.200 0.209 0.000 2.442 460 E HA -0.070 4.277 4.350 -0.005 0.000 0.195 460 E C 1.820 178.467 176.600 0.080 0.000 1.030 460 E CA 0.310 56.734 56.400 0.042 0.000 0.869 460 E CB -0.204 29.478 29.700 -0.029 0.000 0.857 460 E HN 0.433 nan 8.360 nan 0.000 0.505 461 I N -3.725 116.924 120.570 0.131 0.000 4.082 461 I HA 0.545 4.712 4.170 -0.005 0.000 0.337 461 I C 1.050 177.210 176.117 0.071 0.000 1.352 461 I CA 0.134 61.511 61.300 0.127 0.000 1.097 461 I CB 0.730 38.796 38.000 0.110 0.000 1.048 461 I HN 0.052 nan 8.210 nan 0.000 0.393 462 G N 1.933 110.775 108.800 0.069 0.000 2.130 462 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.216 462 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.216 462 G C 0.121 175.020 174.900 -0.000 0.000 0.999 462 G CA -0.186 44.939 45.100 0.042 0.000 0.686 462 G HN 0.322 nan 8.290 nan 0.000 0.515 463 M N 1.205 120.788 119.600 -0.028 0.000 2.252 463 M HA 0.390 4.867 4.480 -0.005 0.000 0.321 463 M C 1.161 177.426 176.300 -0.058 0.000 1.070 463 M CA 1.588 56.846 55.300 -0.071 0.000 1.143 463 M CB 0.457 32.973 32.600 -0.140 0.000 1.498 463 M HN 0.594 nan 8.290 nan 0.000 0.445 464 T N -0.487 114.029 114.554 -0.064 0.000 2.883 464 T HA 0.942 5.289 4.350 -0.005 0.000 0.296 464 T C -0.335 174.330 174.700 -0.059 0.000 1.117 464 T CA -0.382 61.686 62.100 -0.054 0.000 1.006 464 T CB 2.331 71.172 68.868 -0.045 0.000 1.191 464 T HN 1.023 nan 8.240 nan 0.000 0.508 465 G N -0.997 107.771 108.800 -0.054 0.000 2.336 465 G HA2 0.530 4.487 3.960 -0.005 0.000 0.300 465 G HA3 0.530 4.487 3.960 -0.005 0.000 0.300 465 G C -0.215 174.653 174.900 -0.054 0.000 1.375 465 G CA -0.199 44.869 45.100 -0.052 0.000 0.885 465 G HN 1.067 nan 8.290 nan 0.000 0.599 466 G N -0.728 108.041 108.800 -0.053 0.000 2.582 466 G HA2 0.477 4.434 3.960 -0.005 0.000 0.232 466 G HA3 0.477 4.434 3.960 -0.005 0.000 0.232 466 G C 0.055 174.913 174.900 -0.069 0.000 1.458 466 G CA -0.210 44.855 45.100 -0.059 0.000 1.062 466 G HN 0.688 nan 8.290 nan 0.000 0.566 467 N N 0.329 118.984 118.700 -0.076 0.000 2.508 467 N HA 0.137 4.874 4.740 -0.005 0.000 0.285 467 N C -0.350 175.109 175.510 -0.085 0.000 1.144 467 N CA -0.478 52.516 53.050 -0.094 0.000 0.978 467 N CB 1.221 39.646 38.487 -0.104 0.000 1.180 467 N HN 0.392 nan 8.380 nan 0.000 0.484 468 D N 1.672 122.010 120.400 -0.104 0.000 3.968 468 D HA -0.144 4.493 4.640 -0.005 0.000 0.171 468 D C -1.466 174.804 176.300 -0.049 0.000 1.016 468 D CA -0.182 53.767 54.000 -0.085 0.000 0.663 468 D CB 0.677 41.408 40.800 -0.116 0.000 1.137 468 D HN 0.416 nan 8.370 nan 0.000 0.571 469 P HA 0.002 nan 4.420 nan 0.000 0.251 469 P C 1.059 178.348 177.300 -0.018 0.000 1.223 469 P CA 0.202 63.299 63.100 -0.005 0.000 0.796 469 P CB 0.334 32.056 31.700 0.036 0.000 1.068 470 E N 0.372 120.555 120.200 -0.029 0.000 2.147 470 E HA -0.205 4.143 4.350 -0.005 0.000 0.199 470 E C 1.595 178.170 176.600 -0.041 0.000 1.005 470 E CA 1.755 58.134 56.400 -0.034 0.000 0.810 470 E CB -0.299 29.377 29.700 -0.040 0.000 0.736 470 E HN 0.389 nan 8.360 nan 0.000 0.460 471 C N -0.306 118.969 119.300 -0.043 0.000 2.539 471 C HA 0.196 4.653 4.460 -0.005 0.000 0.271 471 C C 1.343 176.354 174.990 0.035 0.000 1.412 471 C CA -0.481 58.530 59.018 -0.011 0.000 1.729 471 C CB -1.123 26.593 27.740 -0.040 0.000 1.739 471 C HN 0.131 nan 8.230 nan 0.000 0.570 472 R N 0.913 121.407 120.500 -0.009 0.000 2.696 472 R HA 0.242 4.580 4.340 -0.005 0.000 0.355 472 R C 0.082 176.383 176.300 0.002 0.000 1.138 472 R CA -0.187 55.924 56.100 0.018 0.000 1.059 472 R CB 0.168 30.409 30.300 -0.099 0.000 1.380 472 R HN 0.603 nan 8.270 nan 0.000 0.578 473 K N 0.462 120.816 120.400 -0.077 0.000 2.230 473 K HA 0.130 4.447 4.320 -0.005 0.000 0.253 473 K C 0.197 176.646 176.600 -0.253 0.000 1.008 473 K CA -0.371 55.782 56.287 -0.223 0.000 0.910 473 K CB 0.693 33.075 32.500 -0.196 0.000 0.994 473 K HN 0.067 nan 8.250 nan 0.000 0.495 474 C N 1.993 120.917 119.300 -0.627 0.000 2.679 474 C HA 0.014 4.471 4.460 -0.005 0.000 0.417 474 C C 0.940 175.825 174.990 -0.174 0.000 1.302 474 C CA -0.650 57.920 59.018 -0.746 0.000 1.973 474 C CB -0.507 26.141 27.740 -1.820 0.000 2.715 474 C HN 0.727 nan 8.230 nan 0.000 0.628 475 M N 3.305 123.003 119.600 0.163 0.000 2.252 475 M HA 0.181 4.658 4.480 -0.005 0.000 0.321 475 M C -0.454 175.701 176.300 -0.242 0.000 1.070 475 M CA 0.594 55.865 55.300 -0.048 0.000 1.143 475 M CB 0.303 32.697 32.600 -0.344 0.000 1.498 475 M HN 0.462 nan 8.290 nan 0.000 0.445 476 V N 6.590 126.242 119.914 -0.437 0.000 2.370 476 V HA 0.166 4.284 4.120 -0.005 0.000 0.279 476 V C -0.249 175.526 176.094 -0.531 0.000 1.029 476 V CA 0.009 62.129 62.300 -0.301 0.000 0.870 476 V CB 0.705 32.426 31.823 -0.170 0.000 0.984 476 V HN 1.073 nan 8.190 nan 0.000 0.451 477 W N 1.018 122.293 121.300 -0.042 0.000 2.975 477 W HA 0.237 4.895 4.660 -0.005 0.000 0.316 477 W C 0.734 177.210 176.519 -0.071 0.000 1.131 477 W CA -0.447 56.818 57.345 -0.133 0.000 1.624 477 W CB 0.563 29.909 29.460 -0.190 0.000 1.038 477 W HN 0.549 nan 8.180 nan 0.000 0.571 478 D N 0.687 121.174 120.400 0.145 0.000 2.312 478 D HA 0.092 4.729 4.640 -0.005 0.000 0.252 478 D C -1.616 174.720 176.300 0.059 0.000 1.150 478 D CA -2.003 52.055 54.000 0.097 0.000 0.870 478 D CB 1.790 42.638 40.800 0.081 0.000 1.153 478 D HN -0.203 nan 8.370 nan 0.000 0.457 479 P HA -0.153 nan 4.420 nan 0.000 0.215 479 P C 1.493 178.810 177.300 0.029 0.000 1.153 479 P CA 1.192 64.314 63.100 0.036 0.000 0.853 479 P CB 0.056 31.774 31.700 0.030 0.000 0.788 480 M N -1.546 118.072 119.600 0.029 0.000 2.530 480 M HA -0.147 4.330 4.480 -0.005 0.000 0.261 480 M C 1.303 177.616 176.300 0.021 0.000 1.067 480 M CA 1.659 56.973 55.300 0.024 0.000 1.071 480 M CB -1.146 31.469 32.600 0.025 0.000 1.405 480 M HN 0.037 nan 8.290 nan 0.000 0.478 481 Q N -0.057 119.756 119.800 0.021 0.000 2.471 481 Q HA 0.085 4.422 4.340 -0.005 0.000 0.241 481 Q C 0.431 176.436 176.000 0.008 0.000 0.886 481 Q CA 0.342 56.152 55.803 0.011 0.000 0.953 481 Q CB 0.347 29.089 28.738 0.006 0.000 1.108 481 Q HN 0.632 nan 8.270 nan 0.000 0.575 482 Q N 1.490 121.297 119.800 0.013 0.000 2.344 482 Q HA 0.142 4.479 4.340 -0.005 0.000 0.253 482 Q C -0.416 175.614 176.000 0.051 0.000 1.050 482 Q CA -0.353 55.465 55.803 0.026 0.000 0.912 482 Q CB 0.087 28.842 28.738 0.028 0.000 1.258 482 Q HN -0.006 nan 8.270 nan 0.000 0.443 483 N N 2.960 121.691 118.700 0.052 0.000 2.394 483 N HA -0.120 4.617 4.740 -0.005 0.000 0.277 483 N C 0.160 175.724 175.510 0.090 0.000 1.346 483 N CA 0.271 53.356 53.050 0.059 0.000 0.910 483 N CB 0.802 39.320 38.487 0.052 0.000 1.201 483 N HN 0.504 nan 8.380 nan 0.000 0.488 484 K N 3.072 123.519 120.400 0.079 0.000 2.217 484 K HA -0.078 4.239 4.320 -0.005 0.000 0.202 484 K C 1.603 178.273 176.600 0.117 0.000 1.051 484 K CA 0.812 57.159 56.287 0.099 0.000 0.952 484 K CB -0.032 32.498 32.500 0.051 0.000 0.736 484 K HN 0.688 nan 8.250 nan 0.000 0.453 485 E N 0.036 120.288 120.200 0.086 0.000 2.160 485 E HA -0.209 4.139 4.350 -0.005 0.000 0.195 485 E C 1.672 178.340 176.600 0.114 0.000 0.991 485 E CA 1.009 57.460 56.400 0.085 0.000 0.810 485 E CB -0.021 29.711 29.700 0.053 0.000 0.742 485 E HN 0.273 nan 8.360 nan 0.000 0.466 486 L N 0.225 121.514 121.223 0.110 0.000 2.023 486 L HA -0.169 4.168 4.340 -0.005 0.000 0.205 486 L C 2.832 179.742 176.870 0.067 0.000 1.073 486 L CA 1.245 56.145 54.840 0.101 0.000 0.745 486 L CB -0.626 41.480 42.059 0.080 0.000 0.900 486 L HN 0.365 nan 8.230 nan 0.000 0.435 487 H N 0.251 119.331 119.070 0.017 0.000 2.265 487 H HA -0.226 4.327 4.556 -0.005 0.000 0.293 487 H C 2.219 177.544 175.328 -0.005 0.000 1.089 487 H CA 2.069 58.121 56.048 0.006 0.000 1.244 487 H CB 0.142 29.944 29.762 0.067 0.000 1.355 487 H HN 0.312 nan 8.280 nan 0.000 0.485 488 Q N -0.311 119.630 119.800 0.235 0.000 2.135 488 Q HA -0.161 4.176 4.340 -0.005 0.000 0.204 488 Q C 2.338 178.410 176.000 0.120 0.000 0.981 488 Q CA 1.517 57.419 55.803 0.164 0.000 0.856 488 Q CB -0.846 27.978 28.738 0.143 0.000 0.902 488 Q HN 0.659 nan 8.270 nan 0.000 0.425 489 H N 0.728 119.806 119.070 0.013 0.000 2.270 489 H HA -0.077 4.476 4.556 -0.005 0.000 0.299 489 H C 1.980 177.256 175.328 -0.088 0.000 1.077 489 H CA 1.868 57.917 56.048 0.003 0.000 1.294 489 H CB -0.202 29.568 29.762 0.012 0.000 1.371 489 H HN -0.012 nan 8.280 nan 0.000 0.491 490 V N 1.187 120.908 119.914 -0.323 0.000 2.233 490 V HA -0.295 3.822 4.120 -0.005 0.000 0.247 490 V C 2.599 178.515 176.094 -0.297 0.000 1.050 490 V CA 2.385 64.381 62.300 -0.506 0.000 1.010 490 V CB -0.736 30.666 31.823 -0.701 0.000 0.637 490 V HN 0.465 nan 8.190 nan 0.000 0.444 491 K N -0.289 119.972 120.400 -0.232 0.000 2.089 491 K HA -0.325 3.993 4.320 -0.005 0.000 0.210 491 K C 2.318 178.875 176.600 -0.072 0.000 1.048 491 K CA 2.352 58.557 56.287 -0.137 0.000 0.926 491 K CB -0.220 32.249 32.500 -0.051 0.000 0.714 491 K HN 0.551 nan 8.250 nan 0.000 0.448 492 Q N 0.372 120.145 119.800 -0.046 0.000 2.020 492 Q HA -0.144 4.193 4.340 -0.005 0.000 0.202 492 Q C 2.275 178.261 176.000 -0.023 0.000 0.982 492 Q CA 1.650 57.452 55.803 -0.002 0.000 0.838 492 Q CB -0.040 28.728 28.738 0.050 0.000 0.899 492 Q HN 0.394 nan 8.270 nan 0.000 0.423 493 L N 0.260 121.423 121.223 -0.101 0.000 2.046 493 L HA -0.195 4.143 4.340 -0.005 0.000 0.208 493 L C 2.357 179.206 176.870 -0.035 0.000 1.077 493 L CA 0.832 55.624 54.840 -0.080 0.000 0.747 493 L CB -0.376 41.572 42.059 -0.184 0.000 0.896 493 L HN 0.319 nan 8.230 nan 0.000 0.432 494 I N -0.084 120.449 120.570 -0.061 0.000 2.335 494 I HA -0.300 3.867 4.170 -0.005 0.000 0.251 494 I C 2.782 178.893 176.117 -0.011 0.000 1.129 494 I CA 1.072 62.350 61.300 -0.035 0.000 1.402 494 I CB -0.499 37.464 38.000 -0.062 0.000 1.069 494 I HN 0.222 nan 8.210 nan 0.000 0.424 495 A N 1.223 124.040 122.820 -0.005 0.000 1.858 495 A HA -0.157 4.160 4.320 -0.005 0.000 0.216 495 A C 2.306 179.923 177.584 0.055 0.000 1.190 495 A CA 1.322 53.368 52.037 0.016 0.000 0.617 495 A CB -0.913 18.100 19.000 0.022 0.000 0.827 495 A HN 0.338 nan 8.150 nan 0.000 0.443 496 L N -0.730 120.549 121.223 0.093 0.000 2.013 496 L HA -0.283 4.054 4.340 -0.005 0.000 0.212 496 L C 2.839 179.835 176.870 0.210 0.000 1.073 496 L CA 2.129 57.086 54.840 0.194 0.000 0.753 496 L CB -0.509 41.639 42.059 0.149 0.000 0.890 496 L HN 0.565 nan 8.230 nan 0.000 0.432 497 R N 0.653 121.220 120.500 0.112 0.000 2.083 497 R HA -0.212 4.125 4.340 -0.005 0.000 0.237 497 R C 2.269 178.606 176.300 0.062 0.000 1.137 497 R CA 1.727 57.881 56.100 0.089 0.000 0.951 497 R CB -0.143 30.184 30.300 0.045 0.000 0.851 497 R HN 0.267 nan 8.270 nan 0.000 0.434 498 K N 0.093 120.509 120.400 0.026 0.000 2.147 498 K HA -0.178 4.139 4.320 -0.005 0.000 0.205 498 K C 2.266 178.842 176.600 -0.040 0.000 1.049 498 K CA 1.732 58.013 56.287 -0.010 0.000 0.936 498 K CB -0.048 32.438 32.500 -0.023 0.000 0.722 498 K HN 0.461 nan 8.250 nan 0.000 0.446 499 Q N -0.628 119.145 119.800 -0.044 0.000 2.187 499 Q HA -0.069 4.268 4.340 -0.005 0.000 0.199 499 Q C -0.178 175.544 176.000 -0.465 0.000 0.957 499 Q CA 0.932 56.594 55.803 -0.233 0.000 0.857 499 Q CB 0.261 28.858 28.738 -0.236 0.000 0.929 499 Q HN 0.278 nan 8.270 nan 0.000 0.453 500 Y N -0.211 120.090 120.300 0.001 0.000 2.464 500 Y HA 0.271 4.818 4.550 -0.005 0.000 0.326 500 Y C 0.805 176.700 175.900 -0.009 0.000 0.969 500 Y CA -0.643 57.457 58.100 0.000 0.000 1.270 500 Y CB 0.726 39.191 38.460 0.008 0.000 1.103 500 Y HN -0.100 nan 8.280 nan 0.000 0.491 501 R N 0.696 121.233 120.500 0.061 0.000 2.113 501 R HA -0.231 4.106 4.340 -0.005 0.000 0.244 501 R C 2.213 178.537 176.300 0.041 0.000 1.142 501 R CA 2.167 58.287 56.100 0.033 0.000 0.953 501 R CB -0.101 30.206 30.300 0.010 0.000 0.860 501 R HN 0.800 nan 8.270 nan 0.000 0.438 502 S N 0.809 116.550 115.700 0.068 0.000 2.380 502 S HA -0.205 4.262 4.470 -0.005 0.000 0.229 502 S C 2.041 176.646 174.600 0.008 0.000 1.043 502 S CA 1.412 59.631 58.200 0.031 0.000 1.038 502 S CB -0.685 62.544 63.200 0.049 0.000 0.872 502 S HN 0.292 nan 8.310 nan 0.000 0.456 503 L N 0.748 122.002 121.223 0.053 0.000 2.017 503 L HA -0.063 4.274 4.340 -0.005 0.000 0.208 503 L C 3.211 180.073 176.870 -0.014 0.000 1.073 503 L CA 1.676 56.533 54.840 0.028 0.000 0.745 503 L CB -0.495 41.611 42.059 0.078 0.000 0.894 503 L HN 0.268 nan 8.230 nan 0.000 0.432 504 R N -0.041 120.458 120.500 -0.001 0.000 2.066 504 R HA -0.053 4.284 4.340 -0.005 0.000 0.232 504 R C 1.851 178.112 176.300 -0.065 0.000 1.131 504 R CA 1.277 57.360 56.100 -0.029 0.000 0.955 504 R CB -0.002 30.290 30.300 -0.014 0.000 0.851 504 R HN 0.369 nan 8.270 nan 0.000 0.432 505 R N -0.651 119.817 120.500 -0.055 0.000 2.531 505 R HA 0.217 4.554 4.340 -0.005 0.000 0.316 505 R C 0.686 176.934 176.300 -0.088 0.000 0.955 505 R CA -0.018 56.042 56.100 -0.067 0.000 1.120 505 R CB 1.249 31.535 30.300 -0.023 0.000 1.361 505 R HN 0.073 nan 8.270 nan 0.000 0.534 506 G N 1.183 109.926 108.800 -0.094 0.000 2.653 506 G HA2 0.105 4.062 3.960 -0.005 0.000 0.265 506 G HA3 0.105 4.062 3.960 -0.005 0.000 0.265 506 G C -0.394 174.398 174.900 -0.180 0.000 1.237 506 G CA -0.440 44.593 45.100 -0.111 0.000 0.946 506 G HN 0.058 nan 8.290 nan 0.000 0.522 507 E N -1.338 118.752 120.200 -0.183 0.000 2.318 507 E HA 0.435 4.782 4.350 -0.005 0.000 0.265 507 E C -0.603 175.866 176.600 -0.219 0.000 1.069 507 E CA -0.349 55.911 56.400 -0.233 0.000 0.893 507 E CB 2.177 31.735 29.700 -0.236 0.000 1.076 507 E HN 0.321 nan 8.360 nan 0.000 0.414 508 I N 1.021 121.435 120.570 -0.260 0.000 2.509 508 I HA 0.327 4.494 4.170 -0.005 0.000 0.293 508 I C -1.203 174.744 176.117 -0.284 0.000 1.020 508 I CA -0.247 60.883 61.300 -0.285 0.000 1.088 508 I CB 1.256 39.026 38.000 -0.384 0.000 1.267 508 I HN 0.560 nan 8.210 nan 0.000 0.430 509 S N 5.390 120.900 115.700 -0.318 0.000 2.540 509 S HA 0.607 5.074 4.470 -0.005 0.000 0.275 509 S C -1.144 173.254 174.600 -0.337 0.000 1.123 509 S CA -0.689 57.374 58.200 -0.229 0.000 0.907 509 S CB 1.336 64.498 63.200 -0.064 0.000 1.081 509 S HN 0.406 nan 8.310 nan 0.000 0.476 510 F N 1.656 121.652 119.950 0.075 0.000 2.415 510 F HA 0.548 5.072 4.527 -0.004 0.000 0.348 510 F C -0.340 175.452 175.800 -0.014 0.000 1.119 510 F CA -0.942 57.094 58.000 0.061 0.000 1.069 510 F CB 1.059 40.039 39.000 -0.033 0.000 1.124 510 F HN 0.329 nan 8.300 nan 0.000 0.472 511 L N 3.768 125.102 121.223 0.184 0.000 2.312 511 L HA 0.289 4.626 4.340 -0.005 0.000 0.281 511 L C -0.231 176.703 176.870 0.107 0.000 1.070 511 L CA -0.858 54.083 54.840 0.168 0.000 0.805 511 L CB 0.225 42.381 42.059 0.162 0.000 1.174 511 L HN 0.427 nan 8.230 nan 0.000 0.434 512 H N 1.792 120.950 119.070 0.147 0.000 2.944 512 H HA 0.523 5.076 4.556 -0.005 0.000 0.278 512 H C 0.335 175.735 175.328 0.120 0.000 1.083 512 H CA 0.032 56.153 56.048 0.122 0.000 1.479 512 H CB 0.394 30.206 29.762 0.084 0.000 1.486 512 H HN 0.780 nan 8.280 nan 0.000 0.493 513 A N 2.132 125.070 122.820 0.197 0.000 2.249 513 A HA 0.159 4.476 4.320 -0.005 0.000 0.281 513 A C 0.599 178.276 177.584 0.154 0.000 1.127 513 A CA -0.546 51.608 52.037 0.195 0.000 0.833 513 A CB 0.332 19.483 19.000 0.251 0.000 1.140 513 A HN 0.709 nan 8.150 nan 0.000 0.502 514 D N 0.048 120.534 120.400 0.142 0.000 3.057 514 D HA 0.338 4.975 4.640 -0.005 0.000 0.246 514 D C -1.045 175.260 176.300 0.007 0.000 1.238 514 D CA 0.573 54.622 54.000 0.083 0.000 0.949 514 D CB -0.397 40.455 40.800 0.087 0.000 1.086 514 D HN 0.513 nan 8.370 nan 0.000 0.487 515 D N 0.055 120.433 120.400 -0.036 0.000 3.102 515 D HA -0.090 4.548 4.640 -0.005 0.000 0.130 515 D C -0.936 175.284 176.300 -0.133 0.000 0.974 515 D CA -0.240 53.658 54.000 -0.169 0.000 1.775 515 D CB -0.452 40.071 40.800 -0.462 0.000 1.204 515 D HN -0.020 nan 8.370 nan 0.000 0.835 516 E N 3.194 123.365 120.200 -0.049 0.000 2.392 516 E HA 0.172 4.519 4.350 -0.005 0.000 0.307 516 E C 0.459 177.036 176.600 -0.039 0.000 1.505 516 E CA -0.099 56.287 56.400 -0.023 0.000 1.716 516 E CB 0.509 30.209 29.700 -0.001 0.000 1.450 516 E HN 0.401 nan 8.360 nan 0.000 0.484 517 M N -0.163 119.400 119.600 -0.060 0.000 2.054 517 M HA 0.125 4.602 4.480 -0.005 0.000 0.386 517 M C 0.217 176.504 176.300 -0.022 0.000 0.824 517 M CA 0.419 55.694 55.300 -0.041 0.000 1.140 517 M CB 0.675 33.228 32.600 -0.079 0.000 2.218 517 M HN 0.164 nan 8.290 nan 0.000 0.752 518 N N -1.261 117.408 118.700 -0.052 0.000 1.921 518 N HA 0.159 4.896 4.740 -0.005 0.000 0.237 518 N C -0.724 174.969 175.510 0.305 0.000 1.352 518 N CA 0.152 53.221 53.050 0.031 0.000 0.805 518 N CB 1.275 39.719 38.487 -0.071 0.000 1.159 518 N HN 0.242 nan 8.380 nan 0.000 0.473 519 Y N 1.391 121.762 120.300 0.118 0.000 2.331 519 Y HA 0.539 5.086 4.550 -0.005 0.000 0.338 519 Y C -0.344 175.682 175.900 0.209 0.000 0.992 519 Y CA -1.177 57.012 58.100 0.149 0.000 1.121 519 Y CB 2.032 40.558 38.460 0.110 0.000 1.184 519 Y HN -0.144 nan 8.280 nan 0.000 0.469 520 L N 5.507 127.002 121.223 0.454 0.000 2.333 520 L HA 0.652 4.989 4.340 -0.005 0.000 0.280 520 L C -1.350 175.784 176.870 0.441 0.000 1.004 520 L CA -0.532 54.577 54.840 0.449 0.000 0.820 520 L CB 1.124 43.521 42.059 0.563 0.000 1.247 520 L HN 0.582 nan 8.230 nan 0.000 0.416 521 I N 6.071 126.888 120.570 0.412 0.000 2.499 521 I HA 0.483 4.650 4.170 -0.005 0.000 0.288 521 I C -1.341 174.989 176.117 0.354 0.000 1.048 521 I CA -0.675 60.796 61.300 0.284 0.000 1.062 521 I CB 1.808 39.926 38.000 0.197 0.000 1.238 521 I HN 0.761 nan 8.210 nan 0.000 0.426 522 Y N 5.065 125.467 120.300 0.171 0.000 2.670 522 Y HA 0.723 5.271 4.550 -0.005 0.000 0.334 522 Y C -1.648 174.225 175.900 -0.044 0.000 1.185 522 Y CA -1.467 56.612 58.100 -0.035 0.000 1.053 522 Y CB 1.236 39.538 38.460 -0.262 0.000 1.298 522 Y HN 0.509 nan 8.280 nan 0.000 0.459 523 K N 0.702 121.157 120.400 0.092 0.000 2.512 523 K HA 0.712 5.029 4.320 -0.005 0.000 0.263 523 K C -1.670 174.951 176.600 0.035 0.000 0.966 523 K CA -1.300 55.009 56.287 0.037 0.000 0.851 523 K CB 2.572 35.075 32.500 0.004 0.000 1.395 523 K HN 0.433 nan 8.250 nan 0.000 0.440 524 K N 1.352 121.760 120.400 0.012 0.000 2.292 524 K HA 0.453 4.770 4.320 -0.005 0.000 0.257 524 K C -1.148 175.430 176.600 -0.036 0.000 0.940 524 K CA -0.714 55.554 56.287 -0.033 0.000 0.811 524 K CB 2.105 34.593 32.500 -0.020 0.000 1.120 524 K HN 0.824 nan 8.250 nan 0.000 0.428 525 T N 1.348 115.864 114.554 -0.064 0.000 3.011 525 T HA 0.142 4.489 4.350 -0.005 0.000 0.303 525 T C -0.186 174.472 174.700 -0.069 0.000 0.997 525 T CA -0.820 61.250 62.100 -0.051 0.000 1.007 525 T CB 1.209 70.046 68.868 -0.052 0.000 1.017 525 T HN 0.544 nan 8.240 nan 0.000 0.443 526 D N 0.936 121.310 120.400 -0.044 0.000 2.388 526 D HA 0.297 4.934 4.640 -0.005 0.000 0.221 526 D C 1.529 177.805 176.300 -0.041 0.000 1.133 526 D CA 0.197 54.169 54.000 -0.046 0.000 0.831 526 D CB -0.081 40.707 40.800 -0.020 0.000 0.962 526 D HN 0.887 nan 8.370 nan 0.000 0.502 527 G N 0.632 109.404 108.800 -0.047 0.000 2.317 527 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.227 527 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.227 527 G C 0.830 175.709 174.900 -0.035 0.000 1.042 527 G CA 0.392 45.464 45.100 -0.046 0.000 0.623 527 G HN 0.382 nan 8.290 nan 0.000 0.509 528 D N 0.961 121.348 120.400 -0.022 0.000 2.320 528 D HA 0.248 4.885 4.640 -0.005 0.000 0.228 528 D C 1.452 177.745 176.300 -0.012 0.000 0.978 528 D CA 1.376 55.365 54.000 -0.019 0.000 0.905 528 D CB 0.081 40.876 40.800 -0.009 0.000 1.051 528 D HN 0.824 nan 8.370 nan 0.000 0.471 529 E N -0.662 119.545 120.200 0.012 0.000 2.264 529 E HA 0.649 4.997 4.350 -0.005 0.000 0.260 529 E C -0.992 175.631 176.600 0.038 0.000 0.961 529 E CA -0.775 55.648 56.400 0.039 0.000 0.834 529 E CB 1.826 31.586 29.700 0.099 0.000 1.230 529 E HN -0.252 nan 8.360 nan 0.000 0.412 530 T N 0.791 115.370 114.554 0.043 0.000 3.011 530 T HA 0.373 4.720 4.350 -0.005 0.000 0.303 530 T C -1.118 173.580 174.700 -0.002 0.000 0.997 530 T CA -0.636 61.478 62.100 0.023 0.000 1.007 530 T CB 1.388 70.280 68.868 0.040 0.000 1.017 530 T HN 0.359 nan 8.240 nan 0.000 0.443 531 V N 3.863 123.763 119.914 -0.024 0.000 2.581 531 V HA 0.659 4.776 4.120 -0.005 0.000 0.303 531 V C -0.639 175.428 176.094 -0.045 0.000 1.041 531 V CA -0.929 61.328 62.300 -0.072 0.000 0.907 531 V CB 1.912 33.650 31.823 -0.142 0.000 0.994 531 V HN 0.700 nan 8.190 nan 0.000 0.442 532 L N 5.157 126.359 121.223 -0.035 0.000 2.329 532 L HA 0.779 5.117 4.340 -0.005 0.000 0.279 532 L C -0.650 176.140 176.870 -0.133 0.000 1.014 532 L CA -0.031 54.785 54.840 -0.040 0.000 0.814 532 L CB 1.873 43.973 42.059 0.068 0.000 1.257 532 L HN 0.452 nan 8.230 nan 0.000 0.424 533 V N 6.344 126.073 119.914 -0.308 0.000 2.540 533 V HA 0.543 4.660 4.120 -0.005 0.000 0.302 533 V C -0.293 175.625 176.094 -0.293 0.000 1.035 533 V CA -0.446 61.614 62.300 -0.399 0.000 0.873 533 V CB 1.799 33.160 31.823 -0.771 0.000 0.992 533 V HN 0.601 nan 8.190 nan 0.000 0.428 534 I N 5.836 126.353 120.570 -0.088 0.000 2.447 534 I HA 0.540 4.707 4.170 -0.005 0.000 0.287 534 I C -0.831 175.373 176.117 0.145 0.000 1.023 534 I CA -0.314 61.011 61.300 0.041 0.000 1.083 534 I CB 1.904 39.930 38.000 0.044 0.000 1.245 534 I HN 0.417 nan 8.210 nan 0.000 0.434 535 I N 4.885 125.605 120.570 0.250 0.000 2.530 535 I HA 0.298 4.465 4.170 -0.005 0.000 0.297 535 I C -0.302 175.966 176.117 0.253 0.000 1.011 535 I CA -0.660 60.839 61.300 0.333 0.000 1.107 535 I CB 2.158 40.474 38.000 0.528 0.000 1.285 535 I HN 0.496 nan 8.210 nan 0.000 0.436 536 N N 4.839 123.647 118.700 0.180 0.000 2.955 536 N HA 0.148 4.886 4.740 -0.005 0.000 0.242 536 N C -0.241 175.303 175.510 0.055 0.000 1.123 536 N CA -0.459 52.626 53.050 0.057 0.000 0.949 536 N CB 0.510 38.943 38.487 -0.091 0.000 1.214 536 N HN 0.407 nan 8.380 nan 0.000 0.504 537 R N 2.533 123.107 120.500 0.123 0.000 3.688 537 R HA 0.121 4.458 4.340 -0.005 0.000 0.194 537 R C -0.908 175.273 176.300 -0.198 0.000 1.677 537 R CA 0.116 56.205 56.100 -0.020 0.000 1.351 537 R CB -0.755 29.441 30.300 -0.174 0.000 1.338 537 R HN 0.680 nan 8.270 nan 0.000 0.731 538 S N -0.223 115.149 115.700 -0.547 0.000 2.552 538 S HA 0.041 4.508 4.470 -0.005 0.000 0.272 538 S C -0.341 173.792 174.600 -0.779 0.000 1.150 538 S CA -1.029 56.875 58.200 -0.493 0.000 0.849 538 S CB 1.334 64.456 63.200 -0.130 0.000 1.113 538 S HN 0.372 nan 8.310 nan 0.000 0.458 539 D N 0.571 120.710 120.400 -0.435 0.000 2.346 539 D HA 0.159 4.796 4.640 -0.005 0.000 0.248 539 D C 0.276 176.506 176.300 -0.116 0.000 1.173 539 D CA 0.249 54.117 54.000 -0.221 0.000 0.878 539 D CB -0.308 40.506 40.800 0.023 0.000 0.919 539 D HN 0.623 nan 8.370 nan 0.000 0.513 540 Q N -0.303 119.415 119.800 -0.135 0.000 2.528 540 Q HA 0.401 4.738 4.340 -0.005 0.000 0.289 540 Q C -0.616 175.346 176.000 -0.063 0.000 1.091 540 Q CA -1.315 54.452 55.803 -0.061 0.000 0.797 540 Q CB 1.875 30.598 28.738 -0.024 0.000 1.466 540 Q HN 0.068 nan 8.270 nan 0.000 0.436 541 K N -0.369 120.008 120.400 -0.039 0.000 2.154 541 K HA 0.768 5.085 4.320 -0.005 0.000 0.264 541 K C -0.999 175.571 176.600 -0.051 0.000 1.008 541 K CA -0.553 55.704 56.287 -0.049 0.000 0.937 541 K CB 1.071 33.551 32.500 -0.035 0.000 1.002 541 K HN 0.533 nan 8.250 nan 0.000 0.469 542 A N 1.725 124.482 122.820 -0.104 0.000 2.549 542 A HA 0.397 4.714 4.320 -0.005 0.000 0.297 542 A C -1.731 175.752 177.584 -0.167 0.000 1.061 542 A CA -1.029 50.919 52.037 -0.147 0.000 0.690 542 A CB 1.424 20.195 19.000 -0.381 0.000 1.287 542 A HN 0.734 nan 8.150 nan 0.000 0.402 543 D N 1.933 122.271 120.400 -0.104 0.000 2.443 543 D HA 0.478 5.116 4.640 -0.005 0.000 0.221 543 D C -0.452 175.805 176.300 -0.071 0.000 1.097 543 D CA 0.394 54.352 54.000 -0.071 0.000 0.865 543 D CB 0.778 41.566 40.800 -0.020 0.000 1.034 543 D HN 0.430 nan 8.370 nan 0.000 0.511 544 I N 3.342 123.847 120.570 -0.109 0.000 2.359 544 I HA 0.277 4.444 4.170 -0.005 0.000 0.294 544 I C -2.253 173.879 176.117 0.024 0.000 0.987 544 I CA -2.180 59.085 61.300 -0.059 0.000 1.225 544 I CB 1.915 39.837 38.000 -0.131 0.000 1.366 544 I HN -0.067 nan 8.210 nan 0.000 0.466 545 P HA 0.254 nan 4.420 nan 0.000 0.292 545 P C -0.459 176.895 177.300 0.089 0.000 1.326 545 P CA -0.417 62.725 63.100 0.071 0.000 0.787 545 P CB 0.509 32.255 31.700 0.076 0.000 0.903 546 I N 2.697 123.318 120.570 0.086 0.000 2.436 546 I HA 0.359 4.526 4.170 -0.005 0.000 0.289 546 I C -2.107 174.058 176.117 0.079 0.000 1.083 546 I CA -2.282 59.078 61.300 0.101 0.000 1.372 546 I CB 0.716 38.788 38.000 0.119 0.000 1.408 546 I HN 0.180 nan 8.210 nan 0.000 0.516 547 P HA 0.383 nan 4.420 nan 0.000 0.232 547 P C -1.135 176.205 177.300 0.067 0.000 1.814 547 P CA -0.155 62.993 63.100 0.080 0.000 1.085 547 P CB 0.697 32.458 31.700 0.103 0.000 1.901 548 L N 2.350 123.600 121.223 0.045 0.000 2.409 548 L HA 0.408 4.745 4.340 -0.005 0.000 0.262 548 L C 0.105 176.986 176.870 0.019 0.000 0.992 548 L CA -0.421 54.438 54.840 0.031 0.000 0.817 548 L CB 1.956 44.014 42.059 -0.000 0.000 1.350 548 L HN 0.113 nan 8.230 nan 0.000 0.411 549 D N 1.594 122.014 120.400 0.035 0.000 2.345 549 D HA 0.305 4.942 4.640 -0.005 0.000 0.247 549 D C 0.185 176.484 176.300 -0.001 0.000 1.108 549 D CA -0.034 53.985 54.000 0.031 0.000 0.894 549 D CB 1.913 42.750 40.800 0.062 0.000 1.203 549 D HN 0.641 nan 8.370 nan 0.000 0.430 550 A N 2.439 125.248 122.820 -0.018 0.000 2.308 550 A HA 0.030 4.347 4.320 -0.005 0.000 0.217 550 A C 0.906 178.466 177.584 -0.041 0.000 1.216 550 A CA -0.059 51.940 52.037 -0.064 0.000 0.864 550 A CB 0.144 19.098 19.000 -0.078 0.000 0.902 550 A HN 0.197 nan 8.150 nan 0.000 0.499 551 R N 0.418 120.928 120.500 0.016 0.000 2.413 551 R HA 0.362 4.699 4.340 -0.005 0.000 0.333 551 R C 1.214 177.572 176.300 0.097 0.000 1.074 551 R CA 0.381 56.512 56.100 0.051 0.000 0.982 551 R CB -1.021 29.317 30.300 0.063 0.000 0.981 551 R HN 0.706 nan 8.270 nan 0.000 0.452 552 G N 2.401 111.271 108.800 0.117 0.000 2.198 552 G HA2 -0.298 3.660 3.960 -0.005 0.000 0.260 552 G HA3 -0.298 3.660 3.960 -0.005 0.000 0.260 552 G C -0.085 174.957 174.900 0.238 0.000 1.025 552 G CA 0.585 45.836 45.100 0.252 0.000 0.769 552 G HN 0.538 nan 8.290 nan 0.000 0.507 553 T N -0.108 114.452 114.554 0.010 0.000 2.767 553 T HA 0.541 4.888 4.350 -0.005 0.000 0.284 553 T C -0.521 174.001 174.700 -0.297 0.000 0.973 553 T CA -0.135 61.874 62.100 -0.152 0.000 0.996 553 T CB 1.020 69.747 68.868 -0.235 0.000 0.927 553 T HN 0.333 nan 8.240 nan 0.000 0.456 554 W N 3.035 124.220 121.300 -0.192 0.000 2.736 554 W HA 0.677 5.334 4.660 -0.005 0.000 0.335 554 W C -0.906 175.390 176.519 -0.372 0.000 1.059 554 W CA -0.922 56.289 57.345 -0.223 0.000 1.226 554 W CB 1.184 30.634 29.460 -0.017 0.000 1.416 554 W HN 0.370 nan 8.180 nan 0.000 0.505 555 L N 3.111 124.036 121.223 -0.498 0.000 2.346 555 L HA 0.834 5.171 4.340 -0.005 0.000 0.274 555 L C -0.650 175.937 176.870 -0.471 0.000 1.007 555 L CA -1.512 52.957 54.840 -0.620 0.000 0.818 555 L CB 1.375 42.751 42.059 -1.138 0.000 1.284 555 L HN -0.013 nan 8.230 nan 0.000 0.424 556 V N 1.468 121.316 119.914 -0.109 0.000 2.483 556 V HA 0.265 4.382 4.120 -0.005 0.000 0.297 556 V C -0.137 176.152 176.094 0.326 0.000 1.027 556 V CA -0.678 61.679 62.300 0.096 0.000 0.855 556 V CB 1.752 33.642 31.823 0.111 0.000 0.995 556 V HN 0.746 nan 8.190 nan 0.000 0.424 557 N N 4.466 123.426 118.700 0.433 0.000 2.420 557 N HA 0.195 4.932 4.740 -0.005 0.000 0.262 557 N C 0.716 176.333 175.510 0.179 0.000 1.144 557 N CA -0.059 53.248 53.050 0.428 0.000 0.952 557 N CB 1.287 40.030 38.487 0.427 0.000 1.081 557 N HN 0.702 nan 8.380 nan 0.000 0.480 558 L N 3.524 124.791 121.223 0.073 0.000 2.610 558 L HA -0.008 4.329 4.340 -0.005 0.000 0.232 558 L C 1.630 178.531 176.870 0.052 0.000 1.149 558 L CA 0.432 55.295 54.840 0.038 0.000 0.872 558 L CB 0.034 42.052 42.059 -0.069 0.000 0.992 558 L HN 0.542 nan 8.230 nan 0.000 0.447 559 L N -1.096 120.147 121.223 0.033 0.000 2.349 559 L HA 0.006 4.343 4.340 -0.005 0.000 0.200 559 L C 2.507 179.401 176.870 0.039 0.000 1.064 559 L CA 1.157 56.015 54.840 0.030 0.000 0.821 559 L CB -0.225 41.818 42.059 -0.028 0.000 1.027 559 L HN 0.262 nan 8.230 nan 0.000 0.476 560 T N -4.170 110.412 114.554 0.046 0.000 3.044 560 T HA 0.239 4.586 4.350 -0.005 0.000 0.250 560 T C 1.508 176.256 174.700 0.080 0.000 1.081 560 T CA 0.652 62.785 62.100 0.055 0.000 1.040 560 T CB 0.823 69.721 68.868 0.049 0.000 0.962 560 T HN 0.426 nan 8.240 nan 0.000 0.506 561 G N 1.349 110.212 108.800 0.104 0.000 2.253 561 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.251 561 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.251 561 G C -0.014 174.968 174.900 0.136 0.000 0.998 561 G CA 0.354 45.522 45.100 0.113 0.000 0.621 561 G HN 0.886 nan 8.290 nan 0.000 0.524 562 E N 0.491 120.782 120.200 0.153 0.000 2.461 562 E HA 0.360 4.707 4.350 -0.005 0.000 0.263 562 E C 0.546 177.302 176.600 0.259 0.000 1.143 562 E CA 0.222 56.733 56.400 0.186 0.000 0.994 562 E CB 0.305 30.115 29.700 0.183 0.000 0.973 562 E HN 0.548 nan 8.360 nan 0.000 0.457 563 R N 1.269 121.950 120.500 0.302 0.000 2.781 563 R HA 0.565 4.902 4.340 -0.005 0.000 0.269 563 R C -1.415 175.192 176.300 0.512 0.000 1.025 563 R CA -0.328 55.969 56.100 0.328 0.000 0.914 563 R CB 1.069 31.500 30.300 0.219 0.000 1.236 563 R HN 0.555 nan 8.270 nan 0.000 0.465 564 F N -1.534 118.541 119.950 0.208 0.000 0.000 564 F HA 0.685 5.209 4.527 -0.005 0.000 0.000 564 F C -2.224 173.467 175.800 -0.181 0.000 0.000 564 F CA -0.935 57.118 58.000 0.089 0.000 0.000 564 F CB 0.494 39.460 39.000 -0.057 0.000 0.000 564 F HN 0.648 nan 8.300 nan 0.000 0.000 565 A N 0.763 123.252 122.820 -0.551 0.000 2.469 565 A HA 0.951 5.268 4.320 -0.005 0.000 0.299 565 A C -1.185 176.092 177.584 -0.511 0.000 1.098 565 A CA -0.636 50.722 52.037 -1.131 0.000 0.737 565 A CB 1.259 18.841 19.000 -2.364 0.000 1.312 565 A HN 1.968 nan 8.150 nan 0.000 0.414 566 A N 1.185 123.701 122.820 -0.506 0.000 2.320 566 A HA 0.640 4.957 4.320 -0.005 0.000 0.287 566 A C -0.020 177.425 177.584 -0.232 0.000 1.181 566 A CA -0.252 51.635 52.037 -0.250 0.000 0.831 566 A CB -0.081 18.795 19.000 -0.207 0.000 1.102 566 A HN 0.799 nan 8.150 nan 0.000 0.513 567 E N 1.578 121.695 120.200 -0.139 0.000 2.803 567 E HA 0.609 4.956 4.350 -0.005 0.000 0.250 567 E C 0.795 177.360 176.600 -0.059 0.000 1.102 567 E CA -0.087 56.252 56.400 -0.102 0.000 1.017 567 E CB 0.273 29.927 29.700 -0.076 0.000 1.346 567 E HN 0.591 nan 8.360 nan 0.000 0.532 568 A N 0.281 123.079 122.820 -0.037 0.000 2.223 568 A HA 0.111 4.428 4.320 -0.005 0.000 0.222 568 A C 0.195 177.769 177.584 -0.016 0.000 1.317 568 A CA 0.696 52.721 52.037 -0.019 0.000 0.985 568 A CB -0.764 18.231 19.000 -0.010 0.000 0.858 568 A HN 0.367 nan 8.150 nan 0.000 0.496 569 E N -0.969 119.217 120.200 -0.023 0.000 2.931 569 E HA 0.078 4.425 4.350 -0.005 0.000 0.327 569 E C -0.017 176.570 176.600 -0.022 0.000 1.078 569 E CA 0.201 56.591 56.400 -0.017 0.000 0.974 569 E CB -0.756 28.935 29.700 -0.014 0.000 1.338 569 E HN 0.233 nan 8.360 nan 0.000 0.395 570 T N 1.133 115.673 114.554 -0.024 0.000 2.779 570 T HA 0.052 4.399 4.350 -0.005 0.000 0.348 570 T C 0.552 175.247 174.700 -0.008 0.000 1.090 570 T CA -0.091 61.996 62.100 -0.022 0.000 1.111 570 T CB 0.232 69.088 68.868 -0.019 0.000 1.026 570 T HN 0.262 nan 8.240 nan 0.000 0.547 571 L N 1.577 122.801 121.223 0.002 0.000 2.635 571 L HA 0.630 4.967 4.340 -0.005 0.000 0.250 571 L C 0.649 177.521 176.870 0.004 0.000 1.117 571 L CA -0.593 54.238 54.840 -0.016 0.000 0.834 571 L CB 0.418 42.436 42.059 -0.068 0.000 1.544 571 L HN 1.038 nan 8.230 nan 0.000 0.511 572 C N -1.039 118.253 119.300 -0.013 0.000 2.599 572 C HA 0.626 5.083 4.460 -0.005 0.000 0.354 572 C C 0.515 175.500 174.990 -0.007 0.000 1.092 572 C CA -0.510 58.514 59.018 0.010 0.000 1.280 572 C CB 0.238 27.987 27.740 0.014 0.000 1.829 572 C HN 0.961 nan 8.230 nan 0.000 0.454 573 T N 2.254 116.824 114.554 0.028 0.000 2.667 573 T HA 0.662 5.009 4.350 -0.005 0.000 0.305 573 T C 0.205 174.887 174.700 -0.030 0.000 1.022 573 T CA 0.288 62.397 62.100 0.015 0.000 0.995 573 T CB 0.686 69.607 68.868 0.090 0.000 1.026 573 T HN 2.070 nan 8.240 nan 0.000 0.527 574 S N 0.255 115.926 115.700 -0.049 0.000 2.653 574 S HA 0.522 4.989 4.470 -0.005 0.000 0.268 574 S C -0.842 173.710 174.600 -0.078 0.000 1.153 574 S CA -1.097 57.059 58.200 -0.075 0.000 1.036 574 S CB -0.052 63.111 63.200 -0.062 0.000 1.103 574 S HN 0.735 nan 8.310 nan 0.000 0.466 575 L N 3.240 124.405 121.223 -0.098 0.000 2.352 575 L HA 0.726 5.063 4.340 -0.005 0.000 0.269 575 L C -2.023 174.804 176.870 -0.072 0.000 1.034 575 L CA -2.513 52.277 54.840 -0.083 0.000 0.806 575 L CB 1.245 43.263 42.059 -0.068 0.000 1.244 575 L HN 0.384 nan 8.230 nan 0.000 0.447 576 P HA 0.295 nan 4.420 nan 0.000 0.302 576 P C -2.739 174.547 177.300 -0.023 0.000 1.307 576 P CA -1.977 61.105 63.100 -0.030 0.000 0.754 576 P CB -0.384 31.309 31.700 -0.013 0.000 1.298 577 P HA -0.015 nan 4.420 nan 0.000 0.261 577 P C -0.649 176.688 177.300 0.062 0.000 1.183 577 P CA 0.921 63.985 63.100 -0.059 0.000 0.761 577 P CB -0.759 30.948 31.700 0.013 0.000 0.785 578 Y N -0.067 120.272 120.300 0.065 0.000 3.825 578 Y HA -0.224 4.323 4.550 -0.005 0.000 0.221 578 Y C 1.465 177.482 175.900 0.196 0.000 1.195 578 Y CA 1.081 59.241 58.100 0.100 0.000 1.699 578 Y CB -2.242 36.255 38.460 0.062 0.000 1.531 578 Y HN 0.454 nan 8.280 nan 0.000 0.640 579 G N -0.311 108.623 108.800 0.224 0.000 2.616 579 G HA2 0.534 4.491 3.960 -0.005 0.000 0.268 579 G HA3 0.534 4.491 3.960 -0.005 0.000 0.268 579 G C -0.436 174.698 174.900 0.389 0.000 1.213 579 G CA 0.123 45.361 45.100 0.231 0.000 0.926 579 G HN 0.458 nan 8.290 nan 0.000 0.523 580 F N -2.398 117.567 119.950 0.025 0.000 2.877 580 F HA 0.799 5.323 4.527 -0.005 0.000 0.319 580 F C -1.008 174.764 175.800 -0.046 0.000 1.174 580 F CA -1.575 56.438 58.000 0.023 0.000 0.903 580 F CB 1.467 40.517 39.000 0.085 0.000 1.357 580 F HN 0.858 nan 8.300 nan 0.000 0.472 581 V N 0.953 120.874 119.914 0.012 0.000 3.106 581 V HA 0.677 4.794 4.120 -0.005 0.000 0.280 581 V C -2.331 173.590 176.094 -0.288 0.000 1.525 581 V CA -0.811 61.333 62.300 -0.260 0.000 0.999 581 V CB 2.119 33.677 31.823 -0.441 0.000 1.186 581 V HN 0.929 nan 8.190 nan 0.000 0.448 582 L N 5.904 126.896 121.223 -0.385 0.000 2.386 582 L HA 0.714 5.051 4.340 -0.005 0.000 0.271 582 L C -1.180 175.464 176.870 -0.376 0.000 0.993 582 L CA -0.204 54.455 54.840 -0.302 0.000 0.819 582 L CB 2.007 43.989 42.059 -0.129 0.000 1.294 582 L HN 0.648 nan 8.230 nan 0.000 0.414 583 Y N 0.846 121.107 120.300 -0.064 0.000 2.406 583 Y HA 0.727 5.274 4.550 -0.005 0.000 0.340 583 Y C 0.039 175.862 175.900 -0.129 0.000 0.975 583 Y CA -1.283 56.776 58.100 -0.068 0.000 1.056 583 Y CB 2.293 40.737 38.460 -0.027 0.000 1.210 583 Y HN 0.657 nan 8.280 nan 0.000 0.448 584 A N 4.598 127.441 122.820 0.038 0.000 2.289 584 A HA 0.598 4.915 4.320 -0.005 0.000 0.298 584 A C -0.715 176.857 177.584 -0.021 0.000 1.208 584 A CA -0.461 51.548 52.037 -0.047 0.000 0.845 584 A CB 0.123 19.103 19.000 -0.033 0.000 1.125 584 A HN 0.546 nan 8.150 nan 0.000 0.517 585 I N 2.292 122.837 120.570 -0.042 0.000 2.353 585 I HA 0.280 4.447 4.170 -0.005 0.000 0.293 585 I C 0.255 176.285 176.117 -0.144 0.000 0.992 585 I CA -0.071 61.161 61.300 -0.113 0.000 1.268 585 I CB 0.890 38.820 38.000 -0.117 0.000 1.387 585 I HN 0.683 nan 8.210 nan 0.000 0.478 586 E N 5.645 125.726 120.200 -0.198 0.000 2.176 586 E HA 0.329 4.676 4.350 -0.005 0.000 0.267 586 E C -0.729 175.613 176.600 -0.429 0.000 0.893 586 E CA -0.607 55.618 56.400 -0.292 0.000 0.761 586 E CB 1.792 31.414 29.700 -0.131 0.000 1.133 586 E HN 0.413 nan 8.360 nan 0.000 0.409 587 H N 3.078 121.902 119.070 -0.409 0.000 2.680 587 H HA 0.126 4.680 4.556 -0.005 0.000 0.260 587 H C -0.745 174.391 175.328 -0.320 0.000 1.328 587 H CA -0.339 55.560 56.048 -0.249 0.000 1.269 587 H CB 0.117 29.780 29.762 -0.164 0.000 1.446 587 H HN 0.480 nan 8.280 nan 0.000 0.527 588 W N 0.000 121.403 121.300 0.172 0.000 2.388 588 W HA 0.000 4.657 4.660 -0.005 0.000 0.303 588 W CA 0.000 57.419 57.345 0.123 0.000 1.226 588 W CB 0.000 29.520 29.460 0.100 0.000 1.126 588 W HN 0.000 nan 8.180 nan 0.000 0.535