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 2ozo_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDPAAHLPFF YGSISRAEAE EHLKLAGMAD GLFLLRQCLR SLGGYVLSLV DATA SEQUENCE HDVRFHHFPI ERQLNGTYAI AGGKAHCGPA ELCEFYSRDP DGLPCNLRKP DATA SEQUENCE CNRPSGLEPQ PGVFDCLRDA MVRDYVRQTW KLEGEALEQA IISQAPQVEK DATA SEQUENCE LIATTAHERM PWYHSSLTRE EAERKLYSGA QTDGKFLLRP RKEQGTYALS DATA SEQUENCE LIYGKTVYHY LISQDKAGKY CIPEGTKFDT LWQLVEYLKL KADGLIYCLK DATA SEQUENCE EACPNXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXMD TSVFESPFSD PEELKDKKLF LKRDNLLIAD IELGCGNFGS DATA SEQUENCE VRQGVYRMRK KQIDVAIKVL KQGTEKADTE EMMREAQIMH QLDNPYIVRL DATA SEQUENCE IGVCQAEALM LVMEMAGGGP LHKFLVGKRE EIPVSNVAEL LHQVSMGMKY DATA SEQUENCE LEEKNFVHRN LAARNVLLVN RHYAKISDFG LSKALGXXXX XXXXXXXXXX DATA SEQUENCE PLKWYAPECI NFRKFSSRSD VWSYGVTMWE ALSYGQKPYK KMKGPEVMAF DATA SEQUENCE IEQGKRMECP PECPPELYAL MSDCWIYKWE DRPDFLTVEQ RMRACYYSLA DATA SEQUENCE SKVEGGSALE VA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.322 177.300 0.037 0.000 1.155 2 P CA 0.000 63.136 63.100 0.060 0.000 0.800 2 P CB 0.000 31.778 31.700 0.129 0.000 0.726 3 D N 1.205 121.668 120.400 0.104 0.000 2.302 3 D HA 0.132 4.734 4.640 -0.063 0.000 0.248 3 D C -1.621 174.700 176.300 0.036 0.000 1.094 3 D CA -1.506 52.548 54.000 0.088 0.000 0.897 3 D CB 1.569 42.474 40.800 0.175 0.000 1.200 3 D HN 0.031 nan 8.370 nan 0.000 0.429 4 P HA 0.019 nan 4.420 nan 0.000 0.244 4 P C 0.208 177.477 177.300 -0.051 0.000 1.211 4 P CA 0.291 63.397 63.100 0.010 0.000 0.760 4 P CB 0.274 31.988 31.700 0.022 0.000 0.961 5 A N -0.683 121.964 122.820 -0.288 0.000 2.469 5 A HA 0.545 4.827 4.320 -0.063 0.000 0.245 5 A C 2.091 179.387 177.584 -0.479 0.000 1.221 5 A CA 0.534 52.152 52.037 -0.699 0.000 0.946 5 A CB -0.347 17.781 19.000 -1.454 0.000 1.049 5 A HN 0.136 nan 8.150 nan 0.000 0.529 6 A N 0.804 123.598 122.820 -0.044 0.000 1.978 6 A HA -0.204 4.078 4.320 -0.063 0.000 0.220 6 A C 1.997 179.647 177.584 0.111 0.000 1.170 6 A CA 1.800 53.953 52.037 0.193 0.000 0.636 6 A CB -0.883 18.238 19.000 0.202 0.000 0.810 6 A HN 0.827 nan 8.150 nan 0.000 0.448 7 H N -0.653 118.382 119.070 -0.058 0.000 2.436 7 H HA 0.139 4.657 4.556 -0.063 0.000 0.294 7 H C 0.652 175.893 175.328 -0.145 0.000 1.048 7 H CA 0.326 56.328 56.048 -0.078 0.000 1.353 7 H CB -1.175 28.547 29.762 -0.067 0.000 1.414 7 H HN 0.358 nan 8.280 nan 0.000 0.536 8 L N 4.452 125.185 121.223 -0.818 0.000 2.700 8 L HA -0.024 4.278 4.340 -0.063 0.000 0.276 8 L C -0.975 175.526 176.870 -0.615 0.000 1.200 8 L CA -0.872 53.443 54.840 -0.874 0.000 0.951 8 L CB 0.203 41.524 42.059 -1.231 0.000 1.226 8 L HN 0.170 nan 8.230 nan 0.000 0.489 9 P HA -0.193 nan 4.420 nan 0.000 0.226 9 P C 0.723 177.911 177.300 -0.186 0.000 1.146 9 P CA 1.306 64.278 63.100 -0.214 0.000 0.773 9 P CB -0.035 31.632 31.700 -0.056 0.000 0.772 10 F N -3.609 116.309 119.950 -0.053 0.000 2.639 10 F HA 0.442 4.931 4.527 -0.063 0.000 0.302 10 F C 0.280 176.173 175.800 0.155 0.000 1.097 10 F CA -1.730 56.261 58.000 -0.015 0.000 1.294 10 F CB -0.833 38.100 39.000 -0.112 0.000 1.027 10 F HN -0.310 nan 8.300 nan 0.000 0.550 11 F N 1.389 121.156 119.950 -0.305 0.000 2.411 11 F HA 0.382 4.871 4.527 -0.063 0.000 0.350 11 F C -0.476 175.271 175.800 -0.088 0.000 1.114 11 F CA -1.697 56.240 58.000 -0.106 0.000 1.135 11 F CB 0.631 39.465 39.000 -0.277 0.000 1.120 11 F HN 0.015 nan 8.300 nan 0.000 0.495 12 Y N 4.634 124.548 120.300 -0.644 0.000 2.507 12 Y HA 0.370 4.883 4.550 -0.063 0.000 0.254 12 Y C 1.393 176.813 175.900 -0.799 0.000 1.171 12 Y CA -0.030 57.697 58.100 -0.622 0.000 1.238 12 Y CB 0.009 38.247 38.460 -0.370 0.000 1.148 12 Y HN 0.913 nan 8.280 nan 0.000 0.525 13 G N 0.300 108.204 108.800 -1.493 0.000 2.531 13 G HA2 -0.299 3.623 3.960 -0.063 0.000 0.274 13 G HA3 -0.299 3.623 3.960 -0.063 0.000 0.274 13 G C 0.424 175.214 174.900 -0.182 0.000 1.159 13 G CA 0.174 44.827 45.100 -0.745 0.000 0.969 13 G HN 0.228 nan 8.290 nan 0.000 0.554 14 S N 1.518 117.167 115.700 -0.084 0.000 2.738 14 S HA 0.496 4.928 4.470 -0.063 0.000 0.227 14 S C 0.824 175.401 174.600 -0.039 0.000 1.311 14 S CA 0.324 58.505 58.200 -0.031 0.000 1.249 14 S CB -0.681 62.497 63.200 -0.036 0.000 1.030 14 S HN 0.874 nan 8.310 nan 0.000 0.512 15 I N -0.548 120.001 120.570 -0.034 0.000 2.713 15 I HA 0.553 4.685 4.170 -0.063 0.000 0.300 15 I C 0.579 176.669 176.117 -0.045 0.000 1.009 15 I CA -0.804 60.480 61.300 -0.026 0.000 1.305 15 I CB 0.972 38.968 38.000 -0.006 0.000 1.430 15 I HN 0.241 nan 8.210 nan 0.000 0.546 16 S N 3.970 119.638 115.700 -0.053 0.000 2.624 16 S HA 0.238 4.670 4.470 -0.063 0.000 0.263 16 S C 1.039 175.568 174.600 -0.118 0.000 1.287 16 S CA -0.447 57.705 58.200 -0.080 0.000 0.990 16 S CB 1.302 64.458 63.200 -0.073 0.000 0.950 16 S HN 0.882 nan 8.310 nan 0.000 0.561 17 R N 0.256 120.656 120.500 -0.167 0.000 2.120 17 R HA -0.091 4.211 4.340 -0.063 0.000 0.234 17 R C 2.271 178.433 176.300 -0.230 0.000 1.123 17 R CA 1.397 57.334 56.100 -0.272 0.000 0.975 17 R CB -0.944 29.144 30.300 -0.353 0.000 0.866 17 R HN 0.835 nan 8.270 nan 0.000 0.446 18 A N 0.506 123.230 122.820 -0.161 0.000 1.872 18 A HA -0.131 4.151 4.320 -0.063 0.000 0.214 18 A C 1.882 179.387 177.584 -0.131 0.000 1.187 18 A CA 1.294 53.248 52.037 -0.138 0.000 0.614 18 A CB -0.372 18.572 19.000 -0.094 0.000 0.826 18 A HN 0.365 nan 8.150 nan 0.000 0.442 19 E N 0.000 120.145 120.200 -0.092 0.000 2.070 19 E HA -0.156 4.156 4.350 -0.063 0.000 0.197 19 E C 2.252 178.837 176.600 -0.024 0.000 1.004 19 E CA 1.456 57.828 56.400 -0.047 0.000 0.805 19 E CB -0.341 29.369 29.700 0.016 0.000 0.744 19 E HN 0.594 nan 8.360 nan 0.000 0.451 20 A N 1.093 123.860 122.820 -0.089 0.000 1.859 20 A HA -0.314 3.968 4.320 -0.063 0.000 0.217 20 A C 1.998 179.459 177.584 -0.205 0.000 1.198 20 A CA 2.031 53.977 52.037 -0.152 0.000 0.629 20 A CB -0.734 18.184 19.000 -0.137 0.000 0.830 20 A HN 0.253 nan 8.150 nan 0.000 0.446 21 E N -0.790 119.205 120.200 -0.341 0.000 2.097 21 E HA -0.202 4.110 4.350 -0.063 0.000 0.196 21 E C 2.336 178.766 176.600 -0.282 0.000 1.000 21 E CA 1.575 57.561 56.400 -0.691 0.000 0.804 21 E CB -0.395 28.712 29.700 -0.989 0.000 0.740 21 E HN 0.787 nan 8.360 nan 0.000 0.454 22 E N 1.338 121.430 120.200 -0.179 0.000 2.033 22 E HA -0.284 4.028 4.350 -0.063 0.000 0.199 22 E C 1.644 178.168 176.600 -0.127 0.000 1.011 22 E CA 2.112 58.431 56.400 -0.135 0.000 0.815 22 E CB -1.324 28.255 29.700 -0.203 0.000 0.755 22 E HN 0.517 nan 8.360 nan 0.000 0.451 23 H N -0.133 118.874 119.070 -0.105 0.000 2.422 23 H HA 0.059 4.577 4.556 -0.063 0.000 0.298 23 H C 2.296 177.599 175.328 -0.040 0.000 1.098 23 H CA 1.619 57.619 56.048 -0.080 0.000 1.315 23 H CB -0.034 29.599 29.762 -0.216 0.000 1.382 23 H HN 0.330 nan 8.280 nan 0.000 0.523 24 L N -0.235 121.029 121.223 0.067 0.000 2.095 24 L HA -0.107 4.195 4.340 -0.063 0.000 0.204 24 L C 2.425 179.403 176.870 0.180 0.000 1.080 24 L CA 0.932 55.848 54.840 0.127 0.000 0.759 24 L CB -0.193 41.976 42.059 0.183 0.000 0.914 24 L HN 0.102 nan 8.230 nan 0.000 0.439 25 K N 0.488 121.015 120.400 0.212 0.000 2.020 25 K HA -0.230 4.052 4.320 -0.063 0.000 0.212 25 K C 1.807 178.462 176.600 0.092 0.000 1.050 25 K CA 1.581 57.984 56.287 0.192 0.000 0.929 25 K CB -0.374 32.232 32.500 0.175 0.000 0.714 25 K HN -0.001 nan 8.250 nan 0.000 0.443 26 L N -0.032 121.226 121.223 0.058 0.000 2.622 26 L HA 0.075 4.377 4.340 -0.063 0.000 0.233 26 L C 1.332 178.233 176.870 0.050 0.000 1.156 26 L CA 1.112 55.973 54.840 0.036 0.000 0.866 26 L CB -0.311 41.751 42.059 0.006 0.000 0.980 26 L HN 0.266 nan 8.230 nan 0.000 0.448 27 A N -1.865 120.995 122.820 0.066 0.000 2.303 27 A HA 0.570 4.852 4.320 -0.063 0.000 0.217 27 A C 1.567 179.178 177.584 0.045 0.000 1.205 27 A CA 0.483 52.556 52.037 0.060 0.000 0.875 27 A CB -0.033 19.008 19.000 0.069 0.000 0.910 27 A HN 0.518 nan 8.150 nan 0.000 0.501 28 G N -2.293 106.533 108.800 0.043 0.000 2.227 28 G HA2 -0.140 3.782 3.960 -0.063 0.000 0.168 28 G HA3 -0.140 3.782 3.960 -0.063 0.000 0.168 28 G C 0.457 175.369 174.900 0.019 0.000 1.006 28 G CA 0.025 45.141 45.100 0.026 0.000 0.684 28 G HN 0.345 nan 8.290 nan 0.000 0.489 29 M N -0.762 118.859 119.600 0.036 0.000 2.523 29 M HA -0.227 4.216 4.480 -0.063 0.000 0.184 29 M C 1.314 177.607 176.300 -0.011 0.000 0.538 29 M CA 1.004 56.309 55.300 0.009 0.000 0.466 29 M CB -2.408 30.164 32.600 -0.048 0.000 1.661 29 M HN 1.628 nan 8.290 nan 0.000 0.748 30 A N 0.074 122.901 122.820 0.012 0.000 2.386 30 A HA 0.454 4.736 4.320 -0.063 0.000 0.246 30 A C 0.720 178.317 177.584 0.021 0.000 1.089 30 A CA 0.480 52.521 52.037 0.007 0.000 0.790 30 A CB -0.032 18.979 19.000 0.018 0.000 1.042 30 A HN 0.657 nan 8.150 nan 0.000 0.497 31 D N -0.696 119.711 120.400 0.011 0.000 2.336 31 D HA 0.489 5.091 4.640 -0.063 0.000 0.249 31 D C 1.001 177.347 176.300 0.077 0.000 1.213 31 D CA 0.305 54.329 54.000 0.040 0.000 0.870 31 D CB 0.078 40.884 40.800 0.009 0.000 1.076 31 D HN 2.019 nan 8.370 nan 0.000 0.483 32 G N 0.885 109.753 108.800 0.113 0.000 2.260 32 G HA2 -0.013 3.909 3.960 -0.063 0.000 0.179 32 G HA3 -0.013 3.909 3.960 -0.063 0.000 0.179 32 G C 0.334 175.355 174.900 0.201 0.000 1.002 32 G CA -0.005 45.172 45.100 0.129 0.000 0.677 32 G HN 1.015 nan 8.290 nan 0.000 0.486 33 L N 2.377 123.693 121.223 0.155 0.000 2.462 33 L HA 0.683 4.985 4.340 -0.063 0.000 0.272 33 L C 0.076 177.067 176.870 0.201 0.000 1.166 33 L CA -0.466 54.447 54.840 0.122 0.000 0.880 33 L CB -0.137 41.975 42.059 0.089 0.000 1.142 33 L HN 0.478 nan 8.230 nan 0.000 0.473 34 F N 5.137 125.091 119.950 0.007 0.000 2.631 34 F HA 0.777 5.266 4.527 -0.063 0.000 0.308 34 F C -1.739 174.068 175.800 0.010 0.000 1.097 34 F CA -1.466 56.533 58.000 -0.002 0.000 0.952 34 F CB 0.995 39.957 39.000 -0.064 0.000 1.307 34 F HN 0.391 nan 8.300 nan 0.000 0.450 35 L N 1.721 123.030 121.223 0.144 0.000 2.409 35 L HA 0.907 5.210 4.340 -0.063 0.000 0.255 35 L C -2.049 175.063 176.870 0.402 0.000 1.027 35 L CA -1.157 53.794 54.840 0.184 0.000 0.834 35 L CB 1.561 43.611 42.059 -0.015 0.000 1.426 35 L HN 0.923 nan 8.230 nan 0.000 0.411 36 L N 1.330 122.885 121.223 0.554 0.000 2.333 36 L HA 0.947 5.249 4.340 -0.063 0.000 0.269 36 L C -0.480 176.711 176.870 0.535 0.000 1.010 36 L CA -0.074 55.087 54.840 0.534 0.000 0.818 36 L CB 1.553 43.955 42.059 0.572 0.000 1.306 36 L HN 1.010 nan 8.230 nan 0.000 0.430 37 R N 2.057 122.872 120.500 0.525 0.000 2.747 37 R HA 0.499 4.801 4.340 -0.063 0.000 0.272 37 R C -1.344 175.316 176.300 0.600 0.000 1.032 37 R CA -1.018 55.355 56.100 0.456 0.000 0.896 37 R CB 1.194 31.603 30.300 0.181 0.000 1.253 37 R HN 0.573 nan 8.270 nan 0.000 0.461 38 Q N 0.297 120.367 119.800 0.450 0.000 2.259 38 Q HA 0.281 4.583 4.340 -0.063 0.000 0.246 38 Q C -0.776 175.319 176.000 0.158 0.000 0.920 38 Q CA -0.577 55.416 55.803 0.317 0.000 0.895 38 Q CB 1.824 30.729 28.738 0.277 0.000 1.220 38 Q HN 0.516 nan 8.270 nan 0.000 0.439 39 C N 4.757 124.114 119.300 0.095 0.000 2.482 39 C HA 0.164 4.586 4.460 -0.063 0.000 0.378 39 C C 1.570 176.603 174.990 0.072 0.000 1.284 39 C CA -0.703 58.354 59.018 0.065 0.000 1.826 39 C CB -0.895 26.867 27.740 0.037 0.000 2.473 39 C HN 0.834 nan 8.230 nan 0.000 0.562 40 L N 5.549 126.775 121.223 0.005 0.000 2.265 40 L HA -0.004 4.298 4.340 -0.063 0.000 0.215 40 L C 2.373 179.214 176.870 -0.048 0.000 1.117 40 L CA 1.583 56.379 54.840 -0.073 0.000 0.782 40 L CB -1.076 40.929 42.059 -0.090 0.000 0.914 40 L HN 0.719 nan 8.230 nan 0.000 0.441 41 R N -1.132 119.372 120.500 0.008 0.000 2.362 41 R HA 0.220 4.522 4.340 -0.063 0.000 0.227 41 R C 0.384 176.658 176.300 -0.043 0.000 0.905 41 R CA 0.091 56.184 56.100 -0.011 0.000 1.067 41 R CB 0.561 30.841 30.300 -0.034 0.000 1.078 41 R HN 0.099 nan 8.270 nan 0.000 0.516 42 S N 0.923 116.627 115.700 0.007 0.000 2.619 42 S HA 0.304 4.736 4.470 -0.063 0.000 0.280 42 S C -1.130 173.264 174.600 -0.342 0.000 1.150 42 S CA -0.765 57.309 58.200 -0.210 0.000 0.978 42 S CB 1.095 64.198 63.200 -0.160 0.000 1.041 42 S HN 0.165 nan 8.310 nan 0.000 0.485 43 L N 5.888 126.583 121.223 -0.879 0.000 2.530 43 L HA 0.505 4.807 4.340 -0.063 0.000 0.273 43 L C 1.290 177.847 176.870 -0.520 0.000 1.141 43 L CA 2.041 56.188 54.840 -1.156 0.000 0.905 43 L CB -0.154 41.211 42.059 -1.156 0.000 1.202 43 L HN 1.071 nan 8.230 nan 0.000 0.473 44 G N 2.483 111.061 108.800 -0.370 0.000 2.176 44 G HA2 -0.216 3.707 3.960 -0.063 0.000 0.253 44 G HA3 -0.216 3.707 3.960 -0.063 0.000 0.253 44 G C 0.495 175.200 174.900 -0.325 0.000 0.979 44 G CA -0.054 44.902 45.100 -0.240 0.000 0.641 44 G HN 1.151 nan 8.290 nan 0.000 0.530 45 G N -1.042 107.560 108.800 -0.331 0.000 2.477 45 G HA2 0.682 4.604 3.960 -0.063 0.000 0.304 45 G HA3 0.682 4.604 3.960 -0.063 0.000 0.304 45 G C -0.496 174.108 174.900 -0.494 0.000 1.175 45 G CA -0.604 44.325 45.100 -0.285 0.000 0.907 45 G HN 0.295 nan 8.290 nan 0.000 0.509 46 Y N -1.663 118.721 120.300 0.140 0.000 2.833 46 Y HA 0.670 5.182 4.550 -0.063 0.000 0.319 46 Y C -0.116 175.873 175.900 0.147 0.000 1.254 46 Y CA -0.998 57.189 58.100 0.146 0.000 1.138 46 Y CB 2.163 40.686 38.460 0.104 0.000 1.352 46 Y HN 0.355 nan 8.280 nan 0.000 0.546 47 V N 2.000 122.142 119.914 0.380 0.000 2.610 47 V HA 0.244 4.326 4.120 -0.063 0.000 0.298 47 V C -1.434 174.841 176.094 0.302 0.000 1.067 47 V CA -0.593 61.875 62.300 0.279 0.000 0.894 47 V CB 1.804 33.746 31.823 0.198 0.000 1.015 47 V HN 0.514 nan 8.190 nan 0.000 0.432 48 L N 4.743 126.139 121.223 0.289 0.000 2.290 48 L HA 0.675 4.977 4.340 -0.063 0.000 0.284 48 L C 0.225 177.280 176.870 0.307 0.000 1.078 48 L CA 0.950 55.951 54.840 0.268 0.000 0.815 48 L CB 1.481 43.635 42.059 0.159 0.000 1.162 48 L HN 0.658 nan 8.230 nan 0.000 0.435 49 S N 6.959 122.828 115.700 0.282 0.000 2.640 49 S HA 0.643 5.075 4.470 -0.063 0.000 0.320 49 S C -0.584 174.139 174.600 0.204 0.000 1.097 49 S CA -0.673 57.646 58.200 0.198 0.000 1.092 49 S CB 0.718 64.042 63.200 0.208 0.000 0.988 49 S HN 0.695 nan 8.310 nan 0.000 0.470 50 L N 0.835 122.184 121.223 0.210 0.000 2.301 50 L HA 0.945 5.247 4.340 -0.063 0.000 0.264 50 L C -1.278 175.764 176.870 0.286 0.000 1.016 50 L CA -1.102 53.892 54.840 0.256 0.000 0.821 50 L CB 1.500 43.692 42.059 0.221 0.000 1.346 50 L HN 0.252 nan 8.230 nan 0.000 0.429 51 V N 1.819 121.889 119.914 0.259 0.000 2.417 51 V HA 0.510 4.592 4.120 -0.063 0.000 0.291 51 V C -0.672 175.540 176.094 0.197 0.000 1.024 51 V CA -0.255 62.179 62.300 0.224 0.000 0.861 51 V CB 1.027 32.939 31.823 0.149 0.000 0.985 51 V HN 0.888 nan 8.190 nan 0.000 0.436 52 H N 3.360 122.490 119.070 0.099 0.000 2.947 52 H HA 0.394 4.912 4.556 -0.063 0.000 0.354 52 H C 0.043 175.395 175.328 0.039 0.000 1.085 52 H CA 0.486 56.551 56.048 0.028 0.000 1.253 52 H CB 2.154 31.873 29.762 -0.071 0.000 1.757 52 H HN 0.926 nan 8.280 nan 0.000 0.523 53 D N 3.070 123.034 120.400 -0.726 0.000 2.737 53 D HA -0.135 4.468 4.640 -0.063 0.000 0.238 53 D C 1.208 177.363 176.300 -0.243 0.000 1.157 53 D CA 1.426 55.114 54.000 -0.520 0.000 0.694 53 D CB -2.652 37.769 40.800 -0.633 0.000 1.021 53 D HN 1.756 nan 8.370 nan 0.000 0.420 54 V N -7.141 112.652 119.914 -0.201 0.000 4.075 54 V HA 0.026 4.108 4.120 -0.063 0.000 0.218 54 V C 0.518 176.440 176.094 -0.285 0.000 0.527 54 V CA 3.405 65.580 62.300 -0.209 0.000 0.911 54 V CB -3.119 28.603 31.823 -0.169 0.000 0.963 54 V HN 2.562 nan 8.190 nan 0.000 1.147 55 R N -1.018 119.340 120.500 -0.236 0.000 2.744 55 R HA 0.867 5.169 4.340 -0.063 0.000 0.279 55 R C -0.651 175.482 176.300 -0.278 0.000 0.977 55 R CA -0.287 55.629 56.100 -0.306 0.000 0.906 55 R CB 1.015 31.238 30.300 -0.129 0.000 1.197 55 R HN 0.559 nan 8.270 nan 0.000 0.463 56 F N 1.180 121.027 119.950 -0.172 0.000 2.399 56 F HA 0.522 5.011 4.527 -0.063 0.000 0.342 56 F C 0.444 175.880 175.800 -0.606 0.000 1.106 56 F CA -0.007 57.839 58.000 -0.258 0.000 1.196 56 F CB 1.530 40.402 39.000 -0.213 0.000 1.163 56 F HN 0.629 nan 8.300 nan 0.000 0.547 57 H N 0.719 119.706 119.070 -0.139 0.000 2.840 57 H HA 0.333 4.851 4.556 -0.063 0.000 0.340 57 H C -1.045 173.983 175.328 -0.501 0.000 1.004 57 H CA -0.747 55.136 56.048 -0.275 0.000 1.288 57 H CB 0.852 30.578 29.762 -0.060 0.000 1.607 57 H HN 0.462 nan 8.280 nan 0.000 0.522 58 H N 3.917 122.847 119.070 -0.233 0.000 2.551 58 H HA 0.217 4.736 4.556 -0.063 0.000 0.321 58 H C -0.824 174.278 175.328 -0.378 0.000 1.028 58 H CA -0.418 55.520 56.048 -0.183 0.000 1.215 58 H CB 0.718 30.413 29.762 -0.111 0.000 1.414 58 H HN 0.503 nan 8.280 nan 0.000 0.480 59 F N 5.135 125.172 119.950 0.144 0.000 2.402 59 F HA 0.263 4.752 4.527 -0.063 0.000 0.355 59 F C -1.984 173.874 175.800 0.096 0.000 1.123 59 F CA -2.153 55.896 58.000 0.082 0.000 1.021 59 F CB 1.821 40.819 39.000 -0.003 0.000 1.160 59 F HN 0.305 nan 8.300 nan 0.000 0.451 60 P HA 0.288 nan 4.420 nan 0.000 0.278 60 P C -0.585 176.833 177.300 0.197 0.000 1.238 60 P CA -0.074 63.133 63.100 0.178 0.000 0.794 60 P CB 1.719 33.485 31.700 0.110 0.000 0.955 61 I N 0.503 121.200 120.570 0.212 0.000 2.448 61 I HA 0.315 4.448 4.170 -0.063 0.000 0.281 61 I C 0.931 177.183 176.117 0.225 0.000 1.027 61 I CA -0.652 60.795 61.300 0.244 0.000 1.111 61 I CB 1.318 39.514 38.000 0.327 0.000 1.236 61 I HN 0.317 nan 8.210 nan 0.000 0.452 62 E N 6.155 126.449 120.200 0.155 0.000 2.345 62 E HA 0.478 4.790 4.350 -0.063 0.000 0.259 62 E C -0.435 176.206 176.600 0.069 0.000 1.117 62 E CA -0.731 55.715 56.400 0.078 0.000 0.913 62 E CB 1.350 31.064 29.700 0.022 0.000 1.057 62 E HN 0.617 nan 8.360 nan 0.000 0.432 63 R N 1.329 121.794 120.500 -0.060 0.000 2.310 63 R HA 0.167 4.469 4.340 -0.063 0.000 0.324 63 R C -0.452 175.726 176.300 -0.203 0.000 0.955 63 R CA -0.491 55.453 56.100 -0.260 0.000 0.830 63 R CB 0.768 30.881 30.300 -0.312 0.000 1.154 63 R HN 0.720 nan 8.270 nan 0.000 0.458 64 Q N 3.464 123.143 119.800 -0.201 0.000 2.443 64 Q HA 0.007 4.309 4.340 -0.063 0.000 0.232 64 Q C 1.334 177.256 176.000 -0.130 0.000 1.026 64 Q CA -0.165 55.559 55.803 -0.133 0.000 0.924 64 Q CB 0.929 29.602 28.738 -0.108 0.000 1.256 64 Q HN 0.659 nan 8.270 nan 0.000 0.519 65 L N 1.337 122.509 121.223 -0.086 0.000 2.450 65 L HA -0.186 4.116 4.340 -0.063 0.000 0.224 65 L C 1.614 178.451 176.870 -0.055 0.000 1.149 65 L CA 0.918 55.723 54.840 -0.058 0.000 0.816 65 L CB -0.391 41.648 42.059 -0.033 0.000 0.932 65 L HN 0.676 nan 8.230 nan 0.000 0.449 66 N N -0.722 117.935 118.700 -0.072 0.000 2.299 66 N HA -0.013 4.689 4.740 -0.063 0.000 0.187 66 N C 1.294 176.755 175.510 -0.083 0.000 1.099 66 N CA 1.019 54.033 53.050 -0.061 0.000 0.867 66 N CB 0.880 39.335 38.487 -0.053 0.000 0.974 66 N HN 0.219 nan 8.380 nan 0.000 0.477 67 G N 0.295 109.009 108.800 -0.143 0.000 2.238 67 G HA2 -0.277 3.645 3.960 -0.063 0.000 0.217 67 G HA3 -0.277 3.645 3.960 -0.063 0.000 0.217 67 G C 0.269 174.978 174.900 -0.319 0.000 0.996 67 G CA 0.317 45.300 45.100 -0.195 0.000 0.632 67 G HN 0.733 nan 8.290 nan 0.000 0.503 68 T N -1.171 113.240 114.554 -0.239 0.000 2.788 68 T HA 0.633 4.945 4.350 -0.063 0.000 0.287 68 T C -0.182 174.318 174.700 -0.334 0.000 1.007 68 T CA -0.209 61.788 62.100 -0.172 0.000 1.005 68 T CB 1.590 70.421 68.868 -0.062 0.000 1.012 68 T HN 0.414 nan 8.240 nan 0.000 0.530 69 Y N -0.365 119.990 120.300 0.091 0.000 2.409 69 Y HA 0.670 5.182 4.550 -0.064 0.000 0.343 69 Y C 0.288 176.286 175.900 0.164 0.000 0.973 69 Y CA -0.940 57.239 58.100 0.131 0.000 1.064 69 Y CB 2.157 40.724 38.460 0.177 0.000 1.207 69 Y HN 1.154 nan 8.280 nan 0.000 0.452 70 A N 2.961 125.947 122.820 0.277 0.000 2.589 70 A HA 0.702 4.984 4.320 -0.063 0.000 0.296 70 A C -1.485 176.215 177.584 0.194 0.000 1.062 70 A CA -0.703 51.479 52.037 0.242 0.000 0.686 70 A CB 1.059 20.137 19.000 0.131 0.000 1.282 70 A HN 0.721 nan 8.150 nan 0.000 0.404 71 I N 2.107 122.788 120.570 0.185 0.000 2.428 71 I HA 0.383 4.516 4.170 -0.063 0.000 0.289 71 I C 1.245 177.432 176.117 0.118 0.000 1.019 71 I CA -0.279 61.100 61.300 0.132 0.000 1.351 71 I CB 1.565 39.584 38.000 0.030 0.000 1.412 71 I HN 0.884 nan 8.210 nan 0.000 0.513 72 A N 4.950 127.838 122.820 0.113 0.000 2.592 72 A HA 0.233 4.516 4.320 -0.063 0.000 0.250 72 A C 1.405 179.039 177.584 0.082 0.000 1.017 72 A CA 0.964 53.055 52.037 0.089 0.000 0.794 72 A CB -0.703 18.350 19.000 0.089 0.000 0.917 72 A HN 1.297 nan 8.150 nan 0.000 0.515 73 G N 1.791 110.628 108.800 0.062 0.000 2.304 73 G HA2 -0.068 3.854 3.960 -0.063 0.000 0.252 73 G HA3 -0.068 3.854 3.960 -0.063 0.000 0.252 73 G C 1.165 176.101 174.900 0.061 0.000 1.014 73 G CA 0.808 45.941 45.100 0.054 0.000 0.619 73 G HN 2.073 nan 8.290 nan 0.000 0.525 74 G N -0.102 108.750 108.800 0.087 0.000 2.563 74 G HA2 0.518 4.440 3.960 -0.063 0.000 0.283 74 G HA3 0.518 4.440 3.960 -0.063 0.000 0.283 74 G C 0.248 175.184 174.900 0.059 0.000 1.309 74 G CA -0.225 44.951 45.100 0.126 0.000 1.022 74 G HN 0.334 nan 8.290 nan 0.000 0.501 75 K N -0.475 119.927 120.400 0.003 0.000 2.180 75 K HA 0.451 4.733 4.320 -0.063 0.000 0.251 75 K C 0.349 176.779 176.600 -0.283 0.000 1.014 75 K CA -0.200 55.946 56.287 -0.235 0.000 0.913 75 K CB 1.163 33.324 32.500 -0.565 0.000 1.008 75 K HN 0.499 nan 8.250 nan 0.000 0.490 76 A N 2.483 125.083 122.820 -0.367 0.000 2.327 76 A HA 0.388 4.670 4.320 -0.063 0.000 0.283 76 A C -0.528 176.730 177.584 -0.544 0.000 1.127 76 A CA -0.417 51.463 52.037 -0.262 0.000 0.810 76 A CB 0.296 19.199 19.000 -0.160 0.000 1.066 76 A HN 0.673 nan 8.150 nan 0.000 0.492 77 H N 0.703 119.755 119.070 -0.030 0.000 2.717 77 H HA 0.213 4.731 4.556 -0.063 0.000 0.366 77 H C 0.094 175.487 175.328 0.107 0.000 1.132 77 H CA -0.591 55.451 56.048 -0.011 0.000 1.180 77 H CB 1.885 31.641 29.762 -0.009 0.000 1.678 77 H HN 0.703 nan 8.280 nan 0.000 0.537 78 C N 2.264 121.672 119.300 0.179 0.000 2.449 78 C HA 0.182 4.605 4.460 -0.063 0.000 0.283 78 C C 1.416 176.592 174.990 0.310 0.000 1.453 78 C CA 0.990 60.117 59.018 0.183 0.000 1.779 78 C CB -0.843 26.960 27.740 0.104 0.000 1.779 78 C HN 0.840 nan 8.230 nan 0.000 0.546 79 G N -1.761 107.219 108.800 0.299 0.000 2.519 79 G HA2 0.365 4.287 3.960 -0.063 0.000 0.292 79 G HA3 0.365 4.287 3.960 -0.063 0.000 0.292 79 G C -2.512 172.309 174.900 -0.132 0.000 1.507 79 G CA -0.482 44.684 45.100 0.111 0.000 0.806 79 G HN -0.222 nan 8.290 nan 0.000 0.523 80 P HA -0.205 nan 4.420 nan 0.000 0.218 80 P C 2.193 179.367 177.300 -0.211 0.000 1.154 80 P CA 2.819 65.617 63.100 -0.504 0.000 0.872 80 P CB 0.262 31.446 31.700 -0.860 0.000 0.790 81 A N -0.355 122.383 122.820 -0.136 0.000 1.851 81 A HA -0.252 4.030 4.320 -0.063 0.000 0.216 81 A C 2.178 179.789 177.584 0.044 0.000 1.195 81 A CA 2.101 54.137 52.037 -0.001 0.000 0.622 81 A CB -1.468 17.574 19.000 0.069 0.000 0.831 81 A HN 0.113 nan 8.150 nan 0.000 0.444 82 E N -0.285 119.945 120.200 0.049 0.000 2.160 82 E HA -0.149 4.163 4.350 -0.063 0.000 0.195 82 E C 1.896 178.514 176.600 0.030 0.000 0.991 82 E CA 0.989 57.440 56.400 0.085 0.000 0.810 82 E CB -0.363 29.414 29.700 0.129 0.000 0.742 82 E HN 0.640 nan 8.360 nan 0.000 0.466 83 L N -0.187 120.983 121.223 -0.089 0.000 1.976 83 L HA -0.226 4.076 4.340 -0.063 0.000 0.209 83 L C 1.895 178.689 176.870 -0.126 0.000 1.071 83 L CA 1.565 56.181 54.840 -0.373 0.000 0.746 83 L CB -0.251 41.675 42.059 -0.222 0.000 0.890 83 L HN 0.239 nan 8.230 nan 0.000 0.432 84 C N 0.472 119.745 119.300 -0.045 0.000 2.422 84 C HA -0.093 4.329 4.460 -0.063 0.000 0.279 84 C C 3.117 178.054 174.990 -0.089 0.000 1.305 84 C CA 1.065 60.026 59.018 -0.095 0.000 1.757 84 C CB -1.424 26.288 27.740 -0.045 0.000 1.962 84 C HN 0.740 nan 8.230 nan 0.000 0.499 85 E N -0.075 120.128 120.200 0.004 0.000 2.150 85 E HA -0.203 4.109 4.350 -0.063 0.000 0.193 85 E C 1.621 178.218 176.600 -0.005 0.000 0.985 85 E CA 1.270 57.680 56.400 0.018 0.000 0.814 85 E CB -0.711 29.029 29.700 0.066 0.000 0.752 85 E HN 0.732 nan 8.360 nan 0.000 0.466 86 F N 0.065 119.913 119.950 -0.171 0.000 2.060 86 F HA -0.047 4.442 4.527 -0.063 0.000 0.295 86 F C 2.145 177.761 175.800 -0.306 0.000 1.120 86 F CA 1.658 59.511 58.000 -0.244 0.000 1.205 86 F CB -0.281 38.524 39.000 -0.326 0.000 0.986 86 F HN 0.222 nan 8.300 nan 0.000 0.470 87 Y N 0.020 120.256 120.300 -0.105 0.000 2.639 87 Y HA -0.110 4.402 4.550 -0.063 0.000 0.297 87 Y C 2.482 178.191 175.900 -0.319 0.000 1.151 87 Y CA 0.969 58.915 58.100 -0.257 0.000 1.335 87 Y CB -0.635 37.707 38.460 -0.197 0.000 0.994 87 Y HN 0.054 nan 8.280 nan 0.000 0.548 88 S N -0.197 115.391 115.700 -0.185 0.000 2.496 88 S HA -0.050 4.382 4.470 -0.063 0.000 0.224 88 S C 1.749 176.252 174.600 -0.162 0.000 0.996 88 S CA 0.622 58.715 58.200 -0.178 0.000 0.927 88 S CB -0.051 63.061 63.200 -0.147 0.000 0.774 88 S HN 0.583 nan 8.310 nan 0.000 0.524 89 R N 0.458 120.818 120.500 -0.234 0.000 2.476 89 R HA 0.356 4.658 4.340 -0.063 0.000 0.276 89 R C -0.947 175.176 176.300 -0.294 0.000 0.941 89 R CA -0.074 55.891 56.100 -0.225 0.000 1.088 89 R CB 0.210 30.390 30.300 -0.199 0.000 1.216 89 R HN 0.060 nan 8.270 nan 0.000 0.533 90 D N 0.279 120.453 120.400 -0.377 0.000 2.614 90 D HA 0.208 4.810 4.640 -0.063 0.000 0.203 90 D C -2.403 173.748 176.300 -0.248 0.000 1.312 90 D CA -1.844 51.934 54.000 -0.369 0.000 0.889 90 D CB 2.309 42.760 40.800 -0.581 0.000 1.615 90 D HN -0.282 nan 8.370 nan 0.000 0.567 91 P HA -0.044 nan 4.420 nan 0.000 0.218 91 P C 0.065 177.405 177.300 0.066 0.000 1.148 91 P CA 0.843 63.919 63.100 -0.039 0.000 0.822 91 P CB 0.120 31.775 31.700 -0.075 0.000 0.784 92 D N -2.010 118.408 120.400 0.029 0.000 2.755 92 D HA -0.204 4.398 4.640 -0.063 0.000 0.228 92 D C 1.089 177.480 176.300 0.151 0.000 1.172 92 D CA 1.491 55.564 54.000 0.121 0.000 0.630 92 D CB -1.302 39.641 40.800 0.239 0.000 1.040 92 D HN 0.366 nan 8.370 nan 0.000 0.418 93 G N -2.540 106.287 108.800 0.045 0.000 2.797 93 G HA2 -0.152 3.770 3.960 -0.063 0.000 0.195 93 G HA3 -0.152 3.770 3.960 -0.063 0.000 0.195 93 G C 0.347 175.183 174.900 -0.107 0.000 1.026 93 G CA -0.100 44.996 45.100 -0.007 0.000 0.759 93 G HN 0.410 nan 8.290 nan 0.000 0.475 94 L N 1.111 122.213 121.223 -0.202 0.000 2.456 94 L HA 0.384 4.686 4.340 -0.063 0.000 0.257 94 L C -0.980 175.750 176.870 -0.233 0.000 1.162 94 L CA -1.770 52.874 54.840 -0.326 0.000 0.808 94 L CB 0.518 42.269 42.059 -0.513 0.000 1.136 94 L HN -0.141 nan 8.230 nan 0.000 0.466 95 P HA -0.106 nan 4.420 nan 0.000 0.220 95 P C -0.455 176.602 177.300 -0.405 0.000 1.144 95 P CA 0.788 63.605 63.100 -0.472 0.000 0.800 95 P CB -0.007 31.230 31.700 -0.772 0.000 0.772 96 C N -4.780 114.375 119.300 -0.241 0.000 3.068 96 C HA 0.274 4.696 4.460 -0.063 0.000 0.344 96 C C -0.718 174.209 174.990 -0.106 0.000 1.223 96 C CA -2.068 56.869 59.018 -0.134 0.000 1.153 96 C CB -0.288 27.419 27.740 -0.054 0.000 1.396 96 C HN 0.322 nan 8.230 nan 0.000 0.485 97 N N 1.032 119.681 118.700 -0.084 0.000 2.329 97 N HA 0.330 5.032 4.740 -0.063 0.000 0.237 97 N C -0.551 174.901 175.510 -0.097 0.000 1.258 97 N CA -0.409 52.584 53.050 -0.095 0.000 0.866 97 N CB 0.414 38.847 38.487 -0.091 0.000 1.102 97 N HN 0.748 nan 8.380 nan 0.000 0.440 98 L N 0.973 122.094 121.223 -0.170 0.000 2.361 98 L HA 0.211 4.514 4.340 -0.063 0.000 0.278 98 L C 1.246 178.079 176.870 -0.062 0.000 1.113 98 L CA -0.217 54.471 54.840 -0.255 0.000 0.849 98 L CB 0.504 42.102 42.059 -0.769 0.000 1.155 98 L HN 0.722 nan 8.230 nan 0.000 0.452 99 R N 2.488 123.051 120.500 0.105 0.000 1.929 99 R HA 0.329 4.631 4.340 -0.063 0.000 0.125 99 R C 0.199 176.614 176.300 0.192 0.000 1.949 99 R CA -0.386 55.782 56.100 0.114 0.000 1.683 99 R CB -0.250 30.093 30.300 0.071 0.000 1.373 99 R HN 0.436 nan 8.270 nan 0.000 0.481 100 K N 4.464 124.938 120.400 0.123 0.000 2.402 100 K HA 0.186 4.468 4.320 -0.063 0.000 0.285 100 K C -2.359 174.208 176.600 -0.055 0.000 1.054 100 K CA -1.461 54.858 56.287 0.053 0.000 1.001 100 K CB -0.640 31.877 32.500 0.029 0.000 0.946 100 K HN 0.258 nan 8.250 nan 0.000 0.473 101 P HA 0.181 nan 4.420 nan 0.000 0.286 101 P C -0.369 176.713 177.300 -0.363 0.000 1.269 101 P CA -0.564 62.059 63.100 -0.795 0.000 0.787 101 P CB 1.166 32.458 31.700 -0.680 0.000 0.920 102 C N 6.219 125.317 119.300 -0.337 0.000 2.518 102 C HA 0.152 4.574 4.460 -0.063 0.000 0.456 102 C C 0.575 175.628 174.990 0.106 0.000 1.016 102 C CA -0.698 58.290 59.018 -0.050 0.000 1.210 102 C CB -2.673 25.062 27.740 -0.009 0.000 1.542 102 C HN 0.458 nan 8.230 nan 0.000 0.545 103 N N 2.972 121.712 118.700 0.066 0.000 2.395 103 N HA 0.052 4.754 4.740 -0.063 0.000 0.246 103 N C 0.246 175.768 175.510 0.020 0.000 1.246 103 N CA 0.362 53.450 53.050 0.063 0.000 0.879 103 N CB 0.552 39.059 38.487 0.033 0.000 1.098 103 N HN 0.654 nan 8.380 nan 0.000 0.444 104 R N 1.863 122.242 120.500 -0.202 0.000 2.538 104 R HA 0.046 4.348 4.340 -0.063 0.000 0.282 104 R C -1.651 174.581 176.300 -0.113 0.000 1.009 104 R CA -0.760 55.126 56.100 -0.357 0.000 1.063 104 R CB 0.110 30.068 30.300 -0.569 0.000 0.945 104 R HN 0.435 nan 8.270 nan 0.000 0.414 105 P HA -0.003 nan 4.420 nan 0.000 0.270 105 P C -0.022 177.276 177.300 -0.004 0.000 1.223 105 P CA -0.144 62.977 63.100 0.034 0.000 0.785 105 P CB 0.984 32.752 31.700 0.114 0.000 0.923 106 S N 1.763 117.466 115.700 0.005 0.000 4.157 106 S HA -0.271 4.162 4.470 -0.063 0.000 0.538 106 S C 1.261 175.848 174.600 -0.021 0.000 1.487 106 S CA 2.000 60.197 58.200 -0.004 0.000 3.860 106 S CB -1.957 61.245 63.200 0.003 0.000 1.644 106 S HN 0.971 nan 8.310 nan 0.000 0.457 107 G N 0.515 109.299 108.800 -0.026 0.000 4.379 107 G HA2 0.491 4.413 3.960 -0.063 0.000 0.290 107 G HA3 0.491 4.413 3.960 -0.063 0.000 0.290 107 G C -0.496 174.373 174.900 -0.051 0.000 1.065 107 G CA -0.208 44.870 45.100 -0.037 0.000 0.833 107 G HN 0.466 nan 8.290 nan 0.000 0.512 108 L N 0.935 122.116 121.223 -0.069 0.000 2.439 108 L HA 0.532 4.834 4.340 -0.063 0.000 0.269 108 L C -0.138 176.647 176.870 -0.142 0.000 1.179 108 L CA -0.107 54.678 54.840 -0.091 0.000 0.828 108 L CB 0.706 42.709 42.059 -0.093 0.000 1.106 108 L HN 0.120 nan 8.230 nan 0.000 0.467 109 E N 3.760 123.883 120.200 -0.128 0.000 2.281 109 E HA 0.460 4.772 4.350 -0.063 0.000 0.262 109 E C -2.457 174.033 176.600 -0.183 0.000 0.933 109 E CA -2.004 54.313 56.400 -0.138 0.000 0.809 109 E CB 0.899 30.556 29.700 -0.071 0.000 1.242 109 E HN 0.476 nan 8.360 nan 0.000 0.418 110 P HA -0.076 nan 4.420 nan 0.000 0.267 110 P C -0.721 176.482 177.300 -0.163 0.000 1.201 110 P CA 0.308 63.233 63.100 -0.292 0.000 0.775 110 P CB 0.379 31.887 31.700 -0.319 0.000 0.854 111 Q N 3.930 123.635 119.800 -0.157 0.000 2.389 111 Q HA 0.185 4.487 4.340 -0.063 0.000 0.244 111 Q C -2.053 173.917 176.000 -0.049 0.000 1.056 111 Q CA -2.192 53.565 55.803 -0.077 0.000 0.908 111 Q CB 0.222 28.927 28.738 -0.056 0.000 1.273 111 Q HN 0.286 nan 8.270 nan 0.000 0.471 112 P HA -0.012 nan 4.420 nan 0.000 0.263 112 P C -0.360 176.940 177.300 0.001 0.000 1.195 112 P CA 0.338 63.447 63.100 0.014 0.000 0.762 112 P CB 1.162 32.876 31.700 0.023 0.000 0.799 113 G N 1.567 110.372 108.800 0.008 0.000 2.990 113 G HA2 0.335 4.258 3.960 -0.063 0.000 0.208 113 G HA3 0.335 4.258 3.960 -0.063 0.000 0.208 113 G C 0.956 175.834 174.900 -0.037 0.000 1.334 113 G CA -0.582 44.494 45.100 -0.040 0.000 1.024 113 G HN 0.219 nan 8.290 nan 0.000 0.574 114 V N -0.276 119.561 119.914 -0.128 0.000 2.548 114 V HA -0.019 4.064 4.120 -0.063 0.000 0.249 114 V C 2.318 178.465 176.094 0.087 0.000 1.055 114 V CA 1.403 63.660 62.300 -0.072 0.000 1.065 114 V CB -0.836 30.910 31.823 -0.128 0.000 0.681 114 V HN 0.541 nan 8.190 nan 0.000 0.462 115 F N 0.699 120.699 119.950 0.083 0.000 2.367 115 F HA -0.083 4.406 4.527 -0.063 0.000 0.298 115 F C 2.123 177.952 175.800 0.049 0.000 1.094 115 F CA 0.898 58.937 58.000 0.066 0.000 1.409 115 F CB -0.163 38.844 39.000 0.012 0.000 1.064 115 F HN 0.257 nan 8.300 nan 0.000 0.528 116 D N -0.216 120.311 120.400 0.211 0.000 2.123 116 D HA -0.137 4.465 4.640 -0.063 0.000 0.200 116 D C 2.075 178.437 176.300 0.104 0.000 0.976 116 D CA 1.102 55.185 54.000 0.140 0.000 0.831 116 D CB -0.426 40.443 40.800 0.114 0.000 0.974 116 D HN 0.195 nan 8.370 nan 0.000 0.469 117 C N 0.286 119.642 119.300 0.093 0.000 2.446 117 C HA -0.014 4.409 4.460 -0.063 0.000 0.277 117 C C 2.544 177.578 174.990 0.074 0.000 1.275 117 C CA -0.078 58.980 59.018 0.066 0.000 1.727 117 C CB -0.850 26.916 27.740 0.044 0.000 2.010 117 C HN 0.353 nan 8.230 nan 0.000 0.486 118 L N 1.686 122.984 121.223 0.124 0.000 2.012 118 L HA -0.132 4.170 4.340 -0.063 0.000 0.210 118 L C 2.688 179.586 176.870 0.047 0.000 1.073 118 L CA 1.930 56.841 54.840 0.118 0.000 0.748 118 L CB -0.925 41.290 42.059 0.259 0.000 0.891 118 L HN 0.277 nan 8.230 nan 0.000 0.431 119 R N -0.576 119.960 120.500 0.059 0.000 2.080 119 R HA -0.192 4.110 4.340 -0.063 0.000 0.236 119 R C 1.957 178.246 176.300 -0.019 0.000 1.137 119 R CA 2.075 58.173 56.100 -0.003 0.000 0.943 119 R CB -0.408 29.903 30.300 0.018 0.000 0.846 119 R HN 0.481 nan 8.270 nan 0.000 0.431 120 D N 0.327 120.735 120.400 0.013 0.000 2.084 120 D HA -0.157 4.446 4.640 -0.063 0.000 0.194 120 D C 1.832 178.141 176.300 0.016 0.000 0.990 120 D CA 1.532 55.542 54.000 0.017 0.000 0.826 120 D CB -0.555 40.267 40.800 0.038 0.000 0.971 120 D HN 0.385 nan 8.370 nan 0.000 0.453 121 A N 1.485 124.315 122.820 0.017 0.000 1.884 121 A HA -0.273 4.009 4.320 -0.063 0.000 0.219 121 A C 2.337 179.929 177.584 0.014 0.000 1.197 121 A CA 2.305 54.354 52.037 0.020 0.000 0.637 121 A CB -0.754 18.255 19.000 0.015 0.000 0.827 121 A HN 0.182 nan 8.150 nan 0.000 0.450 122 M N -0.886 118.688 119.600 -0.044 0.000 2.065 122 M HA -0.163 4.279 4.480 -0.063 0.000 0.259 122 M C 2.200 178.505 176.300 0.008 0.000 1.069 122 M CA 1.828 57.070 55.300 -0.098 0.000 1.110 122 M CB -0.895 31.514 32.600 -0.320 0.000 1.328 122 M HN 0.276 nan 8.290 nan 0.000 0.405 123 V N 0.501 120.401 119.914 -0.023 0.000 2.252 123 V HA -0.319 3.763 4.120 -0.063 0.000 0.249 123 V C 2.474 178.642 176.094 0.123 0.000 1.056 123 V CA 2.431 64.743 62.300 0.021 0.000 1.022 123 V CB -0.939 30.871 31.823 -0.021 0.000 0.641 123 V HN 0.447 nan 8.190 nan 0.000 0.445 124 R N 1.541 122.092 120.500 0.086 0.000 2.103 124 R HA -0.207 4.096 4.340 -0.063 0.000 0.234 124 R C 2.031 178.405 176.300 0.124 0.000 1.132 124 R CA 2.785 58.940 56.100 0.092 0.000 0.925 124 R CB -1.367 28.974 30.300 0.068 0.000 0.842 124 R HN 0.607 nan 8.270 nan 0.000 0.430 125 D N -1.549 118.930 120.400 0.132 0.000 2.378 125 D HA -0.142 4.461 4.640 -0.063 0.000 0.222 125 D C 1.625 178.047 176.300 0.203 0.000 0.980 125 D CA 1.004 55.092 54.000 0.146 0.000 0.907 125 D CB -0.529 40.358 40.800 0.145 0.000 0.899 125 D HN 0.570 nan 8.370 nan 0.000 0.527 126 Y N 0.154 120.526 120.300 0.120 0.000 2.269 126 Y HA 0.058 4.584 4.550 -0.040 0.000 0.294 126 Y C 2.535 178.527 175.900 0.154 0.000 1.120 126 Y CA 1.105 59.305 58.100 0.167 0.000 1.159 126 Y CB 0.293 38.858 38.460 0.176 0.000 1.024 126 Y HN 0.129 nan 8.280 nan 0.000 0.532 127 V N 1.335 121.485 119.914 0.394 0.000 2.283 127 V HA -0.250 3.832 4.120 -0.063 0.000 0.243 127 V C 2.424 178.616 176.094 0.163 0.000 1.039 127 V CA 2.102 64.597 62.300 0.325 0.000 1.016 127 V CB -0.923 30.950 31.823 0.083 0.000 0.650 127 V HN 0.354 nan 8.190 nan 0.000 0.449 128 R N 0.187 120.746 120.500 0.099 0.000 2.113 128 R HA -0.298 4.004 4.340 -0.063 0.000 0.244 128 R C 2.405 178.729 176.300 0.040 0.000 1.142 128 R CA 2.552 58.689 56.100 0.061 0.000 0.953 128 R CB -0.408 29.928 30.300 0.059 0.000 0.860 128 R HN 0.651 nan 8.270 nan 0.000 0.438 129 Q N -0.407 119.401 119.800 0.013 0.000 1.965 129 Q HA -0.117 4.185 4.340 -0.063 0.000 0.200 129 Q C 1.757 177.665 176.000 -0.153 0.000 0.981 129 Q CA 2.369 58.133 55.803 -0.064 0.000 0.834 129 Q CB -0.066 28.623 28.738 -0.081 0.000 0.900 129 Q HN 0.444 nan 8.270 nan 0.000 0.426 130 T N -0.518 113.866 114.554 -0.284 0.000 2.929 130 T HA -0.132 4.180 4.350 -0.063 0.000 0.271 130 T C 0.552 174.967 174.700 -0.474 0.000 1.085 130 T CA 0.951 62.737 62.100 -0.523 0.000 1.125 130 T CB -0.076 68.261 68.868 -0.885 0.000 0.874 130 T HN 0.453 nan 8.240 nan 0.000 0.494 131 W N 0.285 121.526 121.300 -0.098 0.000 2.007 131 W HA 0.332 4.973 4.660 -0.032 0.000 0.301 131 W C -0.063 176.417 176.519 -0.065 0.000 0.887 131 W CA -0.787 56.515 57.345 -0.072 0.000 1.625 131 W CB 0.330 29.725 29.460 -0.108 0.000 1.078 131 W HN -0.034 nan 8.180 nan 0.000 0.502 132 K N 1.000 121.461 120.400 0.102 0.000 3.100 132 K HA -0.225 4.057 4.320 -0.063 0.000 0.261 132 K C -0.059 176.583 176.600 0.071 0.000 0.920 132 K CA 0.641 56.965 56.287 0.062 0.000 0.683 132 K CB -1.688 30.837 32.500 0.042 0.000 1.349 132 K HN 0.166 nan 8.250 nan 0.000 0.473 133 L N 0.143 121.408 121.223 0.069 0.000 2.439 133 L HA 0.370 4.672 4.340 -0.063 0.000 0.261 133 L C 0.401 177.292 176.870 0.035 0.000 1.153 133 L CA 0.286 55.151 54.840 0.042 0.000 0.808 133 L CB 1.097 43.139 42.059 -0.029 0.000 1.126 133 L HN 0.252 nan 8.230 nan 0.000 0.460 134 E N 0.509 120.731 120.200 0.037 0.000 2.458 134 E HA 0.650 4.962 4.350 -0.063 0.000 0.278 134 E C -0.087 176.533 176.600 0.032 0.000 1.004 134 E CA 0.047 56.467 56.400 0.033 0.000 0.823 134 E CB 1.345 31.064 29.700 0.031 0.000 1.396 134 E HN 0.854 nan 8.360 nan 0.000 0.463 135 G N 1.587 110.405 108.800 0.031 0.000 2.581 135 G HA2 -0.397 3.525 3.960 -0.063 0.000 0.291 135 G HA3 -0.397 3.525 3.960 -0.063 0.000 0.291 135 G C 0.863 175.785 174.900 0.037 0.000 1.277 135 G CA 0.763 45.882 45.100 0.031 0.000 0.959 135 G HN 0.602 nan 8.290 nan 0.000 0.554 136 E N 0.267 120.487 120.200 0.034 0.000 2.153 136 E HA 0.118 4.430 4.350 -0.063 0.000 0.194 136 E C 2.942 179.565 176.600 0.039 0.000 0.988 136 E CA 2.464 58.889 56.400 0.042 0.000 0.811 136 E CB -0.750 28.973 29.700 0.039 0.000 0.746 136 E HN 1.120 nan 8.360 nan 0.000 0.466 137 A N 0.384 123.215 122.820 0.018 0.000 1.927 137 A HA -0.223 4.060 4.320 -0.063 0.000 0.220 137 A C 2.181 179.835 177.584 0.116 0.000 1.185 137 A CA 1.764 53.826 52.037 0.042 0.000 0.639 137 A CB -0.832 18.195 19.000 0.045 0.000 0.820 137 A HN 0.390 nan 8.150 nan 0.000 0.451 138 L N -0.339 120.919 121.223 0.058 0.000 2.056 138 L HA 0.002 4.304 4.340 -0.063 0.000 0.207 138 L C 2.725 179.623 176.870 0.046 0.000 1.078 138 L CA 2.738 57.588 54.840 0.016 0.000 0.749 138 L CB -0.965 41.105 42.059 0.018 0.000 0.901 138 L HN 0.517 nan 8.230 nan 0.000 0.433 139 E N -1.008 119.236 120.200 0.072 0.000 2.153 139 E HA -0.252 4.060 4.350 -0.063 0.000 0.194 139 E C 1.988 178.675 176.600 0.144 0.000 0.988 139 E CA 1.607 58.065 56.400 0.096 0.000 0.811 139 E CB -0.726 29.025 29.700 0.086 0.000 0.746 139 E HN 0.697 nan 8.360 nan 0.000 0.466 140 Q N -0.911 118.993 119.800 0.173 0.000 2.137 140 Q HA 0.136 4.438 4.340 -0.063 0.000 0.198 140 Q C 2.595 178.861 176.000 0.443 0.000 0.960 140 Q CA 1.250 57.229 55.803 0.293 0.000 0.847 140 Q CB -0.123 28.744 28.738 0.216 0.000 0.915 140 Q HN 0.602 nan 8.270 nan 0.000 0.448 141 A N 1.206 124.235 122.820 0.348 0.000 1.855 141 A HA -0.139 4.143 4.320 -0.063 0.000 0.215 141 A C 2.177 179.860 177.584 0.165 0.000 1.191 141 A CA 0.995 53.141 52.037 0.183 0.000 0.613 141 A CB -0.690 17.883 19.000 -0.713 0.000 0.829 141 A HN 0.252 nan 8.150 nan 0.000 0.442 142 I N -0.166 120.458 120.570 0.089 0.000 2.076 142 I HA -0.303 3.830 4.170 -0.063 0.000 0.237 142 I C 2.344 178.595 176.117 0.224 0.000 1.059 142 I CA 1.710 63.084 61.300 0.124 0.000 1.317 142 I CB -0.459 37.600 38.000 0.098 0.000 1.037 142 I HN 0.300 nan 8.210 nan 0.000 0.398 143 I N 0.071 120.794 120.570 0.256 0.000 2.229 143 I HA -0.392 3.741 4.170 -0.063 0.000 0.250 143 I C 2.666 179.081 176.117 0.497 0.000 1.096 143 I CA 1.843 63.354 61.300 0.352 0.000 1.358 143 I CB -0.352 37.815 38.000 0.278 0.000 1.047 143 I HN 0.295 nan 8.210 nan 0.000 0.422 144 S N -0.573 115.371 115.700 0.406 0.000 2.456 144 S HA -0.026 4.406 4.470 -0.063 0.000 0.224 144 S C 1.623 176.498 174.600 0.459 0.000 1.035 144 S CA 0.522 58.980 58.200 0.430 0.000 0.940 144 S CB 0.184 63.500 63.200 0.193 0.000 0.799 144 S HN 0.363 nan 8.310 nan 0.000 0.508 145 Q N 0.326 120.340 119.800 0.357 0.000 2.179 145 Q HA 0.436 4.738 4.340 -0.063 0.000 0.213 145 Q C 1.632 177.719 176.000 0.146 0.000 0.833 145 Q CA 0.449 56.413 55.803 0.268 0.000 0.990 145 Q CB 0.360 29.286 28.738 0.313 0.000 1.132 145 Q HN 0.546 nan 8.270 nan 0.000 0.493 146 A N 2.266 125.138 122.820 0.087 0.000 1.917 146 A HA -0.147 4.135 4.320 -0.063 0.000 0.219 146 A C -0.481 177.004 177.584 -0.165 0.000 1.182 146 A CA 1.432 53.424 52.037 -0.076 0.000 0.633 146 A CB -1.306 17.579 19.000 -0.191 0.000 0.819 146 A HN 0.234 nan 8.150 nan 0.000 0.448 147 P HA -0.185 nan 4.420 nan 0.000 0.215 147 P C 1.698 178.939 177.300 -0.099 0.000 1.153 147 P CA 1.762 64.733 63.100 -0.216 0.000 0.853 147 P CB 0.009 31.561 31.700 -0.248 0.000 0.788 148 Q N -0.298 119.485 119.800 -0.029 0.000 2.123 148 Q HA -0.072 4.230 4.340 -0.063 0.000 0.199 148 Q C 1.842 177.825 176.000 -0.028 0.000 0.966 148 Q CA 1.430 57.223 55.803 -0.017 0.000 0.845 148 Q CB -1.235 27.503 28.738 -0.000 0.000 0.907 148 Q HN -0.009 nan 8.270 nan 0.000 0.439 149 V N 1.008 120.901 119.914 -0.035 0.000 2.427 149 V HA -0.213 3.869 4.120 -0.063 0.000 0.248 149 V C 1.997 177.935 176.094 -0.259 0.000 1.051 149 V CA 2.054 64.266 62.300 -0.148 0.000 1.048 149 V CB -0.545 31.217 31.823 -0.102 0.000 0.666 149 V HN 0.420 nan 8.190 nan 0.000 0.456 150 E N 0.235 120.330 120.200 -0.175 0.000 2.077 150 E HA -0.232 4.080 4.350 -0.063 0.000 0.193 150 E C 2.285 178.813 176.600 -0.121 0.000 0.989 150 E CA 1.169 57.471 56.400 -0.164 0.000 0.800 150 E CB -0.185 29.436 29.700 -0.133 0.000 0.746 150 E HN 0.579 nan 8.360 nan 0.000 0.452 151 K N 0.714 121.062 120.400 -0.087 0.000 2.063 151 K HA -0.150 4.132 4.320 -0.063 0.000 0.208 151 K C 2.246 178.828 176.600 -0.029 0.000 1.048 151 K CA 1.005 57.265 56.287 -0.045 0.000 0.928 151 K CB -0.174 32.309 32.500 -0.028 0.000 0.713 151 K HN 0.099 nan 8.250 nan 0.000 0.442 152 L N 0.734 121.924 121.223 -0.055 0.000 2.017 152 L HA -0.186 4.116 4.340 -0.063 0.000 0.208 152 L C 2.310 179.203 176.870 0.039 0.000 1.073 152 L CA 1.171 56.005 54.840 -0.010 0.000 0.745 152 L CB -0.347 41.685 42.059 -0.045 0.000 0.894 152 L HN 0.182 nan 8.230 nan 0.000 0.432 153 I N -0.221 120.304 120.570 -0.075 0.000 2.454 153 I HA -0.237 3.896 4.170 -0.063 0.000 0.254 153 I C 2.289 178.487 176.117 0.136 0.000 1.156 153 I CA 0.989 62.329 61.300 0.067 0.000 1.433 153 I CB -0.294 37.572 38.000 -0.223 0.000 1.082 153 I HN 0.199 nan 8.210 nan 0.000 0.432 154 A N -0.659 122.194 122.820 0.054 0.000 2.275 154 A HA 0.078 4.360 4.320 -0.063 0.000 0.212 154 A C 1.758 179.396 177.584 0.089 0.000 1.201 154 A CA 0.703 52.780 52.037 0.067 0.000 0.843 154 A CB -0.319 18.689 19.000 0.014 0.000 0.873 154 A HN 0.325 nan 8.150 nan 0.000 0.492 155 T N -0.269 114.345 114.554 0.100 0.000 2.986 155 T HA 0.078 4.390 4.350 -0.063 0.000 0.264 155 T C 0.657 175.403 174.700 0.077 0.000 0.964 155 T CA 0.602 62.748 62.100 0.076 0.000 0.895 155 T CB 0.099 68.997 68.868 0.049 0.000 1.163 155 T HN 0.544 nan 8.240 nan 0.000 0.517 156 T N 2.135 116.769 114.554 0.134 0.000 2.817 156 T HA 0.593 4.905 4.350 -0.063 0.000 0.295 156 T C 0.468 175.167 174.700 -0.003 0.000 0.958 156 T CA -0.631 61.515 62.100 0.077 0.000 1.157 156 T CB 0.777 69.740 68.868 0.159 0.000 0.898 156 T HN 0.291 nan 8.240 nan 0.000 0.536 157 A N 3.582 126.334 122.820 -0.113 0.000 2.477 157 A HA 0.218 4.500 4.320 -0.063 0.000 0.246 157 A C 1.564 178.946 177.584 -0.336 0.000 1.078 157 A CA -0.418 51.480 52.037 -0.232 0.000 0.770 157 A CB -0.127 18.704 19.000 -0.281 0.000 1.011 157 A HN 1.091 nan 8.150 nan 0.000 0.494 158 H N 0.946 119.844 119.070 -0.287 0.000 2.457 158 H HA -0.100 4.418 4.556 -0.063 0.000 0.294 158 H C 0.780 175.699 175.328 -0.682 0.000 1.064 158 H CA 1.541 57.321 56.048 -0.447 0.000 1.330 158 H CB -0.062 29.472 29.762 -0.379 0.000 1.395 158 H HN 0.771 nan 8.280 nan 0.000 0.541 159 E N 1.022 120.680 120.200 -0.903 0.000 2.267 159 E HA -0.156 4.156 4.350 -0.063 0.000 0.197 159 E C 2.664 179.059 176.600 -0.342 0.000 0.998 159 E CA 1.972 58.016 56.400 -0.593 0.000 0.830 159 E CB -0.344 29.106 29.700 -0.417 0.000 0.751 159 E HN 0.696 nan 8.360 nan 0.000 0.491 160 R N 0.713 120.966 120.500 -0.411 0.000 2.057 160 R HA 0.070 4.372 4.340 -0.063 0.000 0.229 160 R C 1.218 177.228 176.300 -0.483 0.000 1.136 160 R CA 1.222 57.095 56.100 -0.379 0.000 0.952 160 R CB -1.150 28.928 30.300 -0.370 0.000 0.848 160 R HN 0.061 nan 8.270 nan 0.000 0.430 161 M N 1.876 121.037 119.600 -0.732 0.000 2.226 161 M HA 0.014 4.456 4.480 -0.063 0.000 0.352 161 M C -1.459 174.327 176.300 -0.857 0.000 1.226 161 M CA -2.085 52.577 55.300 -1.063 0.000 0.943 161 M CB 0.229 31.620 32.600 -2.015 0.000 1.805 161 M HN 0.115 nan 8.290 nan 0.000 0.465 162 P HA -0.141 nan 4.420 nan 0.000 0.222 162 P C 1.145 178.351 177.300 -0.158 0.000 1.147 162 P CA 1.657 64.554 63.100 -0.339 0.000 0.790 162 P CB -0.223 31.349 31.700 -0.214 0.000 0.780 163 W N -1.916 119.418 121.300 0.058 0.000 3.139 163 W HA 0.153 4.778 4.660 -0.057 0.000 0.260 163 W C 0.285 176.999 176.519 0.325 0.000 1.312 163 W CA -0.700 56.719 57.345 0.124 0.000 1.606 163 W CB -1.300 28.212 29.460 0.087 0.000 1.118 163 W HN -0.145 nan 8.180 nan 0.000 0.675 164 Y N 3.150 123.613 120.300 0.273 0.000 2.316 164 Y HA 0.221 4.732 4.550 -0.065 0.000 0.331 164 Y C -0.156 175.940 175.900 0.328 0.000 1.083 164 Y CA -0.130 58.182 58.100 0.353 0.000 1.206 164 Y CB 0.280 38.774 38.460 0.057 0.000 1.195 164 Y HN -0.037 nan 8.280 nan 0.000 0.497 165 H N 4.545 123.341 119.070 -0.457 0.000 2.866 165 H HA 0.163 4.683 4.556 -0.062 0.000 0.287 165 H C 0.588 175.612 175.328 -0.507 0.000 1.106 165 H CA -0.436 55.419 56.048 -0.320 0.000 1.396 165 H CB 1.360 31.041 29.762 -0.135 0.000 1.469 165 H HN 0.754 nan 8.280 nan 0.000 0.500 166 S N 1.706 117.227 115.700 -0.299 0.000 2.493 166 S HA -0.133 4.299 4.470 -0.063 0.000 0.243 166 S C 1.206 175.809 174.600 0.004 0.000 0.991 166 S CA 1.036 59.186 58.200 -0.083 0.000 0.957 166 S CB 0.024 63.324 63.200 0.167 0.000 0.756 166 S HN 0.503 nan 8.310 nan 0.000 0.521 167 S N 0.244 115.941 115.700 -0.004 0.000 2.680 167 S HA 0.457 4.889 4.470 -0.063 0.000 0.153 167 S C -1.021 173.594 174.600 0.025 0.000 1.224 167 S CA -0.556 57.657 58.200 0.022 0.000 1.197 167 S CB -0.162 63.055 63.200 0.028 0.000 1.634 167 S HN 0.197 nan 8.310 nan 0.000 0.422 168 L N 3.038 124.273 121.223 0.020 0.000 2.342 168 L HA 0.824 5.126 4.340 -0.063 0.000 0.271 168 L C 0.307 177.185 176.870 0.012 0.000 1.008 168 L CA 0.067 54.922 54.840 0.025 0.000 0.818 168 L CB 2.150 44.227 42.059 0.028 0.000 1.296 168 L HN 0.494 nan 8.230 nan 0.000 0.427 169 T N -0.203 114.357 114.554 0.010 0.000 2.952 169 T HA 0.387 4.699 4.350 -0.063 0.000 0.286 169 T C 1.049 175.743 174.700 -0.011 0.000 1.024 169 T CA -0.463 61.636 62.100 -0.003 0.000 1.029 169 T CB 1.264 70.131 68.868 -0.002 0.000 1.094 169 T HN 0.700 nan 8.240 nan 0.000 0.515 170 R N 0.374 120.845 120.500 -0.049 0.000 2.103 170 R HA -0.168 4.134 4.340 -0.063 0.000 0.242 170 R C 2.243 178.534 176.300 -0.015 0.000 1.142 170 R CA 2.165 58.202 56.100 -0.106 0.000 0.960 170 R CB -0.361 29.791 30.300 -0.246 0.000 0.858 170 R HN 0.930 nan 8.270 nan 0.000 0.439 171 E N 0.056 120.254 120.200 -0.003 0.000 2.110 171 E HA -0.214 4.098 4.350 -0.063 0.000 0.193 171 E C 1.507 178.142 176.600 0.058 0.000 0.988 171 E CA 1.498 57.920 56.400 0.036 0.000 0.804 171 E CB 0.104 29.815 29.700 0.019 0.000 0.745 171 E HN 0.521 nan 8.360 nan 0.000 0.458 172 E N 0.391 120.615 120.200 0.040 0.000 2.028 172 E HA -0.133 4.180 4.350 -0.063 0.000 0.190 172 E C 2.178 178.805 176.600 0.046 0.000 0.984 172 E CA 0.784 57.211 56.400 0.044 0.000 0.800 172 E CB -0.212 29.509 29.700 0.034 0.000 0.758 172 E HN 0.325 nan 8.360 nan 0.000 0.448 173 A N 1.600 124.438 122.820 0.030 0.000 1.927 173 A HA -0.332 3.950 4.320 -0.063 0.000 0.220 173 A C 2.067 179.661 177.584 0.016 0.000 1.185 173 A CA 2.044 54.081 52.037 0.001 0.000 0.639 173 A CB -0.632 18.378 19.000 0.017 0.000 0.820 173 A HN 0.283 nan 8.150 nan 0.000 0.451 174 E N -0.433 119.818 120.200 0.085 0.000 2.038 174 E HA -0.276 4.036 4.350 -0.063 0.000 0.195 174 E C 2.163 178.840 176.600 0.128 0.000 1.000 174 E CA 1.714 58.170 56.400 0.092 0.000 0.803 174 E CB -0.082 29.750 29.700 0.220 0.000 0.750 174 E HN 0.683 nan 8.360 nan 0.000 0.448 175 R N 0.805 121.409 120.500 0.172 0.000 2.236 175 R HA -0.025 4.277 4.340 -0.063 0.000 0.208 175 R C 1.911 178.283 176.300 0.118 0.000 1.036 175 R CA 1.412 57.633 56.100 0.201 0.000 1.001 175 R CB -0.142 30.234 30.300 0.127 0.000 0.896 175 R HN -0.020 nan 8.270 nan 0.000 0.464 176 K N 0.320 120.752 120.400 0.054 0.000 2.305 176 K HA 0.108 4.390 4.320 -0.063 0.000 0.199 176 K C 1.471 178.063 176.600 -0.013 0.000 1.047 176 K CA 0.691 56.995 56.287 0.028 0.000 0.976 176 K CB 0.119 32.632 32.500 0.021 0.000 0.765 176 K HN 0.284 nan 8.250 nan 0.000 0.474 177 L N -0.466 120.706 121.223 -0.085 0.000 2.249 177 L HA -0.029 4.274 4.340 -0.063 0.000 0.207 177 L C 1.345 178.106 176.870 -0.182 0.000 1.090 177 L CA 0.462 55.198 54.840 -0.174 0.000 0.802 177 L CB -0.102 41.781 42.059 -0.293 0.000 0.947 177 L HN 0.128 nan 8.230 nan 0.000 0.453 178 Y N -0.474 119.826 120.300 0.000 0.000 2.546 178 Y HA 0.040 4.553 4.550 -0.062 0.000 0.287 178 Y C 1.700 177.598 175.900 -0.004 0.000 1.158 178 Y CA 0.015 58.112 58.100 -0.005 0.000 1.307 178 Y CB -0.128 38.328 38.460 -0.007 0.000 1.036 178 Y HN -0.032 nan 8.280 nan 0.000 0.532 179 S N 0.768 116.536 115.700 0.113 0.000 3.513 179 S HA 0.513 4.945 4.470 -0.063 0.000 0.209 179 S C 0.779 175.404 174.600 0.042 0.000 1.446 179 S CA 0.326 58.570 58.200 0.073 0.000 1.150 179 S CB -0.582 62.653 63.200 0.059 0.000 1.266 179 S HN 0.661 nan 8.310 nan 0.000 0.502 180 G N 0.924 109.749 108.800 0.041 0.000 2.470 180 G HA2 0.341 4.263 3.960 -0.063 0.000 0.145 180 G HA3 0.341 4.263 3.960 -0.063 0.000 0.145 180 G C -0.998 173.913 174.900 0.018 0.000 1.223 180 G CA -0.318 44.795 45.100 0.022 0.000 1.058 180 G HN 0.490 nan 8.290 nan 0.000 0.469 181 A N 0.500 123.324 122.820 0.007 0.000 2.655 181 A HA 0.517 4.799 4.320 -0.063 0.000 0.297 181 A C 0.601 178.182 177.584 -0.004 0.000 1.461 181 A CA 0.369 52.407 52.037 0.002 0.000 1.146 181 A CB -0.624 18.376 19.000 0.000 0.000 1.108 181 A HN 0.434 nan 8.150 nan 0.000 0.550 182 Q N 1.814 121.614 119.800 0.002 0.000 3.159 182 Q HA 0.073 4.375 4.340 -0.063 0.000 0.280 182 Q C 0.392 176.373 176.000 -0.031 0.000 1.403 182 Q CA 0.072 55.870 55.803 -0.007 0.000 0.957 182 Q CB -0.075 28.684 28.738 0.034 0.000 1.729 182 Q HN 0.703 nan 8.270 nan 0.000 0.551 183 T N 0.119 114.655 114.554 -0.030 0.000 2.875 183 T HA 0.089 4.402 4.350 -0.063 0.000 0.284 183 T C -0.231 174.437 174.700 -0.052 0.000 0.995 183 T CA -0.964 61.112 62.100 -0.040 0.000 1.060 183 T CB 0.767 69.632 68.868 -0.005 0.000 0.967 183 T HN 0.220 nan 8.240 nan 0.000 0.476 184 D N 2.750 123.068 120.400 -0.136 0.000 2.451 184 D HA 0.345 4.947 4.640 -0.063 0.000 0.254 184 D C 1.360 177.681 176.300 0.036 0.000 1.204 184 D CA 1.713 55.560 54.000 -0.256 0.000 0.896 184 D CB 0.409 40.783 40.800 -0.709 0.000 1.136 184 D HN 0.972 nan 8.370 nan 0.000 0.499 185 G N 2.472 111.391 108.800 0.198 0.000 2.201 185 G HA2 -0.247 3.675 3.960 -0.063 0.000 0.212 185 G HA3 -0.247 3.675 3.960 -0.063 0.000 0.212 185 G C 0.551 175.645 174.900 0.323 0.000 0.994 185 G CA -0.376 44.953 45.100 0.380 0.000 0.644 185 G HN 0.495 nan 8.290 nan 0.000 0.508 186 K N 0.618 121.125 120.400 0.178 0.000 2.451 186 K HA 0.480 4.762 4.320 -0.063 0.000 0.280 186 K C -0.007 176.680 176.600 0.145 0.000 1.020 186 K CA 0.577 56.913 56.287 0.081 0.000 1.008 186 K CB -0.056 32.444 32.500 -0.000 0.000 0.917 186 K HN 0.642 nan 8.250 nan 0.000 0.478 187 F N 2.155 122.115 119.950 0.017 0.000 2.711 187 F HA 0.625 5.113 4.527 -0.064 0.000 0.313 187 F C -1.860 173.947 175.800 0.012 0.000 1.141 187 F CA -1.424 56.572 58.000 -0.006 0.000 0.941 187 F CB 0.697 39.674 39.000 -0.038 0.000 1.349 187 F HN 0.263 nan 8.300 nan 0.000 0.464 188 L N 0.194 121.542 121.223 0.209 0.000 2.720 188 L HA 0.900 5.202 4.340 -0.063 0.000 0.261 188 L C -2.242 174.773 176.870 0.241 0.000 1.046 188 L CA -1.082 53.846 54.840 0.146 0.000 0.886 188 L CB 1.518 43.435 42.059 -0.236 0.000 1.493 188 L HN 0.751 nan 8.230 nan 0.000 0.407 189 L N 1.008 122.400 121.223 0.282 0.000 2.381 189 L HA 0.890 5.193 4.340 -0.063 0.000 0.268 189 L C -0.677 176.269 176.870 0.127 0.000 0.997 189 L CA -0.277 54.710 54.840 0.245 0.000 0.818 189 L CB 2.059 44.322 42.059 0.340 0.000 1.310 189 L HN 0.894 nan 8.230 nan 0.000 0.416 190 R N 1.852 122.427 120.500 0.123 0.000 2.651 190 R HA 0.694 4.996 4.340 -0.063 0.000 0.278 190 R C -3.083 173.354 176.300 0.229 0.000 1.010 190 R CA -1.749 54.375 56.100 0.040 0.000 0.896 190 R CB 2.065 32.374 30.300 0.014 0.000 1.211 190 R HN 0.228 nan 8.270 nan 0.000 0.456 191 P HA 0.238 nan 4.420 nan 0.000 0.285 191 P C -0.854 176.491 177.300 0.075 0.000 1.259 191 P CA -0.460 62.820 63.100 0.300 0.000 0.794 191 P CB 1.300 33.231 31.700 0.385 0.000 0.940 192 R N 1.780 122.272 120.500 -0.012 0.000 2.541 192 R HA 0.234 4.536 4.340 -0.063 0.000 0.263 192 R C 1.769 178.043 176.300 -0.044 0.000 1.112 192 R CA -0.564 55.526 56.100 -0.017 0.000 1.170 192 R CB 0.495 30.789 30.300 -0.011 0.000 1.167 192 R HN 0.351 nan 8.270 nan 0.000 0.582 193 K N 1.081 121.465 120.400 -0.026 0.000 2.009 193 K HA -0.162 4.120 4.320 -0.063 0.000 0.210 193 K C 0.389 176.968 176.600 -0.035 0.000 1.049 193 K CA 1.236 57.510 56.287 -0.022 0.000 0.929 193 K CB -0.103 32.389 32.500 -0.012 0.000 0.714 193 K HN 0.474 nan 8.250 nan 0.000 0.440 194 E N 1.944 122.120 120.200 -0.039 0.000 2.608 194 E HA -0.137 4.175 4.350 -0.063 0.000 0.259 194 E C -0.475 176.084 176.600 -0.068 0.000 0.951 194 E CA -0.211 56.165 56.400 -0.040 0.000 0.945 194 E CB 0.460 30.142 29.700 -0.030 0.000 0.916 194 E HN 0.043 nan 8.360 nan 0.000 0.477 195 Q N 2.051 121.824 119.800 -0.044 0.000 2.304 195 Q HA -0.003 4.299 4.340 -0.063 0.000 0.301 195 Q C 0.650 176.607 176.000 -0.071 0.000 1.063 195 Q CA 1.293 57.069 55.803 -0.045 0.000 0.947 195 Q CB 0.845 29.575 28.738 -0.013 0.000 1.201 195 Q HN 0.920 nan 8.270 nan 0.000 0.389 196 G N 2.390 111.131 108.800 -0.099 0.000 2.273 196 G HA2 -0.268 3.655 3.960 -0.063 0.000 0.280 196 G HA3 -0.268 3.655 3.960 -0.063 0.000 0.280 196 G C -0.003 174.811 174.900 -0.144 0.000 1.047 196 G CA 0.785 45.842 45.100 -0.072 0.000 0.869 196 G HN 0.775 nan 8.290 nan 0.000 0.502 197 T N -2.485 111.816 114.554 -0.422 0.000 2.921 197 T HA 0.747 5.059 4.350 -0.063 0.000 0.297 197 T C -0.691 173.725 174.700 -0.472 0.000 1.013 197 T CA -0.925 61.024 62.100 -0.252 0.000 0.990 197 T CB 2.282 71.103 68.868 -0.079 0.000 1.023 197 T HN 0.632 nan 8.240 nan 0.000 0.447 198 Y N 0.410 120.799 120.300 0.147 0.000 2.669 198 Y HA 0.839 5.352 4.550 -0.061 0.000 0.335 198 Y C -0.047 175.924 175.900 0.117 0.000 1.116 198 Y CA -1.576 56.604 58.100 0.132 0.000 1.081 198 Y CB 1.647 40.192 38.460 0.142 0.000 1.297 198 Y HN 1.072 nan 8.280 nan 0.000 0.484 199 A N 1.284 124.275 122.820 0.285 0.000 2.365 199 A HA 0.697 4.979 4.320 -0.063 0.000 0.318 199 A C -1.806 175.911 177.584 0.221 0.000 1.091 199 A CA -0.775 51.395 52.037 0.223 0.000 0.763 199 A CB 1.311 20.409 19.000 0.163 0.000 1.248 199 A HN 0.789 nan 8.150 nan 0.000 0.442 200 L N 2.292 123.654 121.223 0.232 0.000 2.257 200 L HA 0.506 4.808 4.340 -0.063 0.000 0.290 200 L C -0.617 176.416 176.870 0.272 0.000 1.044 200 L CA -0.104 54.852 54.840 0.193 0.000 0.810 200 L CB 1.218 43.349 42.059 0.121 0.000 1.193 200 L HN 0.695 nan 8.230 nan 0.000 0.425 201 S N 7.006 122.838 115.700 0.221 0.000 2.456 201 S HA 0.640 5.072 4.470 -0.063 0.000 0.316 201 S C -0.476 174.202 174.600 0.130 0.000 1.089 201 S CA -0.600 57.695 58.200 0.158 0.000 1.101 201 S CB 1.376 64.673 63.200 0.162 0.000 0.995 201 S HN 0.613 nan 8.310 nan 0.000 0.468 202 L N 0.922 122.223 121.223 0.129 0.000 2.376 202 L HA 0.750 5.053 4.340 -0.063 0.000 0.258 202 L C -1.540 175.420 176.870 0.150 0.000 1.013 202 L CA -1.193 53.752 54.840 0.174 0.000 0.822 202 L CB 1.188 43.389 42.059 0.237 0.000 1.388 202 L HN 0.310 nan 8.230 nan 0.000 0.413 203 I N 2.028 122.672 120.570 0.124 0.000 2.385 203 I HA 0.472 4.604 4.170 -0.063 0.000 0.294 203 I C -1.048 175.175 176.117 0.176 0.000 0.988 203 I CA -0.210 61.145 61.300 0.092 0.000 1.265 203 I CB 1.292 39.276 38.000 -0.027 0.000 1.388 203 I HN 0.692 nan 8.210 nan 0.000 0.480 204 Y N 3.113 123.466 120.300 0.089 0.000 2.442 204 Y HA 0.488 5.000 4.550 -0.064 0.000 0.330 204 Y C 0.637 176.572 175.900 0.059 0.000 1.100 204 Y CA -0.578 57.502 58.100 -0.034 0.000 1.034 204 Y CB 1.981 40.383 38.460 -0.097 0.000 1.285 204 Y HN 0.793 nan 8.280 nan 0.000 0.440 205 G N 5.928 114.161 108.800 -0.945 0.000 2.390 205 G HA2 -0.312 3.610 3.960 -0.063 0.000 0.299 205 G HA3 -0.312 3.610 3.960 -0.063 0.000 0.299 205 G C 0.474 175.282 174.900 -0.154 0.000 1.002 205 G CA 0.840 45.612 45.100 -0.546 0.000 0.979 205 G HN 0.805 nan 8.290 nan 0.000 0.513 206 K N -2.582 117.755 120.400 -0.105 0.000 3.349 206 K HA -0.185 4.097 4.320 -0.063 0.000 0.310 206 K C 0.436 177.125 176.600 0.148 0.000 1.267 206 K CA 1.891 58.194 56.287 0.027 0.000 0.920 206 K CB -2.351 30.161 32.500 0.021 0.000 1.240 206 K HN 0.835 nan 8.250 nan 0.000 0.453 207 T N 0.371 115.000 114.554 0.124 0.000 2.861 207 T HA 0.470 4.783 4.350 -0.063 0.000 0.287 207 T C 0.088 174.786 174.700 -0.003 0.000 1.003 207 T CA -0.661 61.506 62.100 0.113 0.000 0.977 207 T CB 2.708 71.603 68.868 0.044 0.000 0.996 207 T HN -0.080 nan 8.240 nan 0.000 0.448 208 V N 3.452 123.254 119.914 -0.185 0.000 2.583 208 V HA 0.352 4.435 4.120 -0.063 0.000 0.287 208 V C -0.878 174.922 176.094 -0.489 0.000 1.051 208 V CA -0.306 61.810 62.300 -0.306 0.000 1.010 208 V CB -0.067 31.508 31.823 -0.413 0.000 0.988 208 V HN 0.770 nan 8.190 nan 0.000 0.478 209 Y N 2.773 122.895 120.300 -0.296 0.000 2.485 209 Y HA 0.597 5.108 4.550 -0.064 0.000 0.345 209 Y C 0.253 175.872 175.900 -0.470 0.000 0.998 209 Y CA -0.797 57.124 58.100 -0.299 0.000 1.059 209 Y CB 1.878 40.319 38.460 -0.031 0.000 1.234 209 Y HN 0.577 nan 8.280 nan 0.000 0.461 210 H N 2.336 121.362 119.070 -0.073 0.000 2.529 210 H HA 0.349 4.866 4.556 -0.064 0.000 0.348 210 H C -1.656 173.511 175.328 -0.268 0.000 1.079 210 H CA -0.945 55.067 56.048 -0.060 0.000 1.198 210 H CB 1.586 31.323 29.762 -0.043 0.000 1.521 210 H HN 0.649 nan 8.280 nan 0.000 0.514 211 Y N 1.977 122.394 120.300 0.194 0.000 2.329 211 Y HA 0.111 4.623 4.550 -0.063 0.000 0.328 211 Y C 0.020 175.994 175.900 0.125 0.000 0.992 211 Y CA -0.918 57.261 58.100 0.132 0.000 1.151 211 Y CB 1.548 40.057 38.460 0.081 0.000 1.150 211 Y HN 0.434 nan 8.280 nan 0.000 0.450 212 L N 5.182 126.540 121.223 0.225 0.000 2.490 212 L HA 0.317 4.619 4.340 -0.063 0.000 0.274 212 L C -0.748 176.246 176.870 0.208 0.000 1.201 212 L CA 0.343 55.292 54.840 0.182 0.000 0.869 212 L CB -0.015 42.120 42.059 0.126 0.000 1.123 212 L HN 0.519 nan 8.230 nan 0.000 0.484 213 I N 4.854 125.559 120.570 0.226 0.000 2.382 213 I HA 0.291 4.423 4.170 -0.063 0.000 0.285 213 I C -0.155 176.131 176.117 0.282 0.000 1.007 213 I CA -0.301 61.158 61.300 0.265 0.000 1.142 213 I CB 1.217 39.397 38.000 0.300 0.000 1.289 213 I HN 0.614 nan 8.210 nan 0.000 0.453 214 S N 5.207 121.038 115.700 0.219 0.000 2.578 214 S HA 0.411 4.843 4.470 -0.063 0.000 0.283 214 S C -0.467 174.228 174.600 0.158 0.000 1.195 214 S CA -0.601 57.695 58.200 0.159 0.000 1.050 214 S CB 1.852 65.111 63.200 0.099 0.000 1.012 214 S HN 0.592 nan 8.310 nan 0.000 0.511 215 Q N 1.742 121.591 119.800 0.082 0.000 2.331 215 Q HA 0.340 4.642 4.340 -0.063 0.000 0.267 215 Q C -1.059 174.913 176.000 -0.046 0.000 1.006 215 Q CA -0.757 55.023 55.803 -0.038 0.000 0.818 215 Q CB 0.861 29.547 28.738 -0.087 0.000 1.276 215 Q HN 0.778 nan 8.270 nan 0.000 0.450 216 D N 2.335 122.695 120.400 -0.067 0.000 2.507 216 D HA 0.141 4.744 4.640 -0.063 0.000 0.280 216 D C 0.555 176.822 176.300 -0.055 0.000 1.219 216 D CA -0.341 53.632 54.000 -0.045 0.000 1.085 216 D CB 0.645 41.424 40.800 -0.035 0.000 1.134 216 D HN 0.270 nan 8.370 nan 0.000 0.583 217 K N -0.467 119.910 120.400 -0.038 0.000 2.057 217 K HA -0.024 4.258 4.320 -0.063 0.000 0.207 217 K C 1.910 178.482 176.600 -0.045 0.000 1.049 217 K CA 1.445 57.712 56.287 -0.034 0.000 0.931 217 K CB -0.912 31.576 32.500 -0.020 0.000 0.714 217 K HN 0.547 nan 8.250 nan 0.000 0.440 218 A N 0.256 123.044 122.820 -0.052 0.000 2.209 218 A HA 0.154 4.436 4.320 -0.063 0.000 0.212 218 A C 1.654 179.185 177.584 -0.089 0.000 1.158 218 A CA 1.500 53.500 52.037 -0.062 0.000 0.742 218 A CB -0.546 18.419 19.000 -0.059 0.000 0.790 218 A HN 0.440 nan 8.150 nan 0.000 0.472 219 G N -0.886 107.846 108.800 -0.115 0.000 2.284 219 G HA2 -0.277 3.645 3.960 -0.063 0.000 0.247 219 G HA3 -0.277 3.645 3.960 -0.063 0.000 0.247 219 G C 0.348 175.059 174.900 -0.315 0.000 1.012 219 G CA 0.342 45.331 45.100 -0.184 0.000 0.618 219 G HN 0.461 nan 8.290 nan 0.000 0.521 220 K N 0.824 121.103 120.400 -0.202 0.000 2.511 220 K HA 0.136 4.418 4.320 -0.063 0.000 0.280 220 K C -0.000 176.490 176.600 -0.183 0.000 1.008 220 K CA 0.231 56.419 56.287 -0.165 0.000 1.050 220 K CB 0.114 32.550 32.500 -0.106 0.000 0.889 220 K HN 0.417 nan 8.250 nan 0.000 0.484 221 Y N 1.147 121.503 120.300 0.093 0.000 2.359 221 Y HA 0.066 4.579 4.550 -0.062 0.000 0.330 221 Y C 0.683 176.673 175.900 0.150 0.000 1.143 221 Y CA -0.382 57.803 58.100 0.142 0.000 1.318 221 Y CB 0.743 39.296 38.460 0.154 0.000 1.234 221 Y HN 0.425 nan 8.280 nan 0.000 0.522 222 C N 4.965 124.426 119.300 0.269 0.000 2.507 222 C HA 0.684 5.106 4.460 -0.063 0.000 0.319 222 C C 0.057 175.172 174.990 0.208 0.000 1.208 222 C CA -1.409 57.724 59.018 0.193 0.000 1.619 222 C CB 0.107 27.909 27.740 0.104 0.000 2.230 222 C HN 0.765 nan 8.230 nan 0.000 0.492 223 I N 0.054 120.739 120.570 0.192 0.000 2.498 223 I HA 0.430 4.562 4.170 -0.063 0.000 0.301 223 I C -2.071 174.130 176.117 0.139 0.000 0.984 223 I CA -2.174 59.227 61.300 0.168 0.000 1.204 223 I CB 1.056 39.162 38.000 0.176 0.000 1.362 223 I HN 0.297 nan 8.210 nan 0.000 0.471 224 P HA -0.249 nan 4.420 nan 0.000 0.218 224 P C 1.299 178.662 177.300 0.105 0.000 1.150 224 P CA 1.324 64.507 63.100 0.139 0.000 0.841 224 P CB 0.016 31.832 31.700 0.193 0.000 0.784 225 E N -1.139 119.121 120.200 0.100 0.000 2.150 225 E HA -0.123 4.189 4.350 -0.063 0.000 0.193 225 E C 1.522 178.158 176.600 0.060 0.000 0.985 225 E CA 1.643 58.089 56.400 0.077 0.000 0.814 225 E CB -0.364 29.383 29.700 0.079 0.000 0.752 225 E HN 0.271 nan 8.360 nan 0.000 0.466 226 G N -0.153 108.684 108.800 0.062 0.000 2.617 226 G HA2 -0.188 3.735 3.960 -0.063 0.000 0.197 226 G HA3 -0.188 3.735 3.960 -0.063 0.000 0.197 226 G C 0.429 175.324 174.900 -0.008 0.000 1.017 226 G CA 0.156 45.273 45.100 0.028 0.000 0.713 226 G HN 0.274 nan 8.290 nan 0.000 0.481 227 T N 2.444 116.992 114.554 -0.010 0.000 2.940 227 T HA 0.466 4.778 4.350 -0.063 0.000 0.309 227 T C 0.170 174.714 174.700 -0.259 0.000 1.056 227 T CA 0.544 62.554 62.100 -0.150 0.000 1.137 227 T CB 1.308 70.092 68.868 -0.139 0.000 0.976 227 T HN 0.391 nan 8.240 nan 0.000 0.547 228 K N 1.445 121.533 120.400 -0.520 0.000 2.259 228 K HA 0.669 4.951 4.320 -0.063 0.000 0.249 228 K C -1.097 174.923 176.600 -0.967 0.000 0.942 228 K CA -0.576 55.428 56.287 -0.471 0.000 0.816 228 K CB 1.421 33.769 32.500 -0.254 0.000 1.155 228 K HN 0.416 nan 8.250 nan 0.000 0.428 229 F N -0.010 119.892 119.950 -0.080 0.000 2.603 229 F HA 0.221 4.711 4.527 -0.062 0.000 0.317 229 F C 0.734 176.545 175.800 0.017 0.000 1.066 229 F CA -0.836 57.101 58.000 -0.105 0.000 0.941 229 F CB 1.538 40.492 39.000 -0.078 0.000 1.291 229 F HN 0.492 nan 8.300 nan 0.000 0.472 230 D N -0.498 119.999 120.400 0.163 0.000 2.234 230 D HA 0.048 4.650 4.640 -0.063 0.000 0.205 230 D C 0.703 177.196 176.300 0.322 0.000 0.962 230 D CA 1.221 55.309 54.000 0.146 0.000 0.855 230 D CB 0.029 40.853 40.800 0.041 0.000 0.951 230 D HN 0.572 nan 8.370 nan 0.000 0.500 231 T N -3.522 111.231 114.554 0.331 0.000 2.843 231 T HA 0.417 4.729 4.350 -0.063 0.000 0.302 231 T C 1.024 175.729 174.700 0.009 0.000 1.232 231 T CA -0.808 61.446 62.100 0.256 0.000 1.009 231 T CB 1.047 70.053 68.868 0.229 0.000 1.254 231 T HN -0.167 nan 8.240 nan 0.000 0.504 232 L N -0.429 120.605 121.223 -0.314 0.000 2.046 232 L HA 0.005 4.307 4.340 -0.063 0.000 0.208 232 L C 2.454 179.310 176.870 -0.024 0.000 1.077 232 L CA 1.483 56.112 54.840 -0.353 0.000 0.747 232 L CB -0.497 41.274 42.059 -0.480 0.000 0.896 232 L HN 0.750 nan 8.230 nan 0.000 0.432 233 W N 1.673 123.002 121.300 0.048 0.000 2.321 233 W HA -0.255 4.366 4.660 -0.064 0.000 0.306 233 W C 2.630 179.134 176.519 -0.024 0.000 1.217 233 W CA 1.797 59.243 57.345 0.169 0.000 1.257 233 W CB -0.558 29.040 29.460 0.231 0.000 1.145 233 W HN 0.262 nan 8.180 nan 0.000 0.509 234 Q N -0.300 119.491 119.800 -0.015 0.000 2.079 234 Q HA -0.201 4.102 4.340 -0.063 0.000 0.200 234 Q C 2.450 178.174 176.000 -0.460 0.000 0.974 234 Q CA 1.582 57.261 55.803 -0.206 0.000 0.840 234 Q CB -0.996 27.709 28.738 -0.055 0.000 0.898 234 Q HN 0.366 nan 8.270 nan 0.000 0.430 235 L N 0.804 121.610 121.223 -0.696 0.000 2.012 235 L HA -0.191 4.111 4.340 -0.063 0.000 0.210 235 L C 2.263 178.742 176.870 -0.652 0.000 1.073 235 L CA 1.096 55.199 54.840 -1.228 0.000 0.748 235 L CB -0.178 41.466 42.059 -0.692 0.000 0.891 235 L HN 0.111 nan 8.230 nan 0.000 0.431 236 V N 0.007 119.640 119.914 -0.467 0.000 2.295 236 V HA -0.245 3.837 4.120 -0.063 0.000 0.246 236 V C 2.565 178.459 176.094 -0.333 0.000 1.049 236 V CA 1.766 63.768 62.300 -0.497 0.000 1.024 236 V CB -0.557 30.902 31.823 -0.606 0.000 0.648 236 V HN 0.462 nan 8.190 nan 0.000 0.447 237 E N -0.747 119.347 120.200 -0.176 0.000 2.150 237 E HA -0.215 4.097 4.350 -0.063 0.000 0.193 237 E C 1.988 178.506 176.600 -0.137 0.000 0.985 237 E CA 1.328 57.659 56.400 -0.114 0.000 0.814 237 E CB -0.386 29.247 29.700 -0.112 0.000 0.752 237 E HN 0.776 nan 8.360 nan 0.000 0.466 238 Y N 1.413 121.543 120.300 -0.283 0.000 2.114 238 Y HA -0.154 4.358 4.550 -0.064 0.000 0.284 238 Y C 2.130 177.911 175.900 -0.199 0.000 1.143 238 Y CA 1.425 59.413 58.100 -0.186 0.000 1.135 238 Y CB -0.403 37.911 38.460 -0.245 0.000 0.980 238 Y HN -0.069 nan 8.280 nan 0.000 0.499 239 L N 0.263 121.274 121.223 -0.354 0.000 2.456 239 L HA -0.162 4.140 4.340 -0.063 0.000 0.224 239 L C 2.260 178.880 176.870 -0.418 0.000 1.148 239 L CA 1.163 55.747 54.840 -0.427 0.000 0.825 239 L CB -0.430 41.389 42.059 -0.398 0.000 0.937 239 L HN 0.128 nan 8.230 nan 0.000 0.450 240 K N 0.235 120.425 120.400 -0.350 0.000 2.211 240 K HA -0.073 4.210 4.320 -0.063 0.000 0.203 240 K C 1.745 178.200 176.600 -0.241 0.000 1.050 240 K CA 1.081 57.217 56.287 -0.252 0.000 0.945 240 K CB 0.187 32.598 32.500 -0.149 0.000 0.732 240 K HN 0.239 nan 8.250 nan 0.000 0.451 241 L N -1.182 119.863 121.223 -0.298 0.000 2.356 241 L HA 0.198 4.500 4.340 -0.063 0.000 0.193 241 L C 0.442 177.102 176.870 -0.350 0.000 1.087 241 L CA -0.168 54.507 54.840 -0.274 0.000 0.817 241 L CB -0.054 41.872 42.059 -0.221 0.000 1.035 241 L HN -0.151 nan 8.230 nan 0.000 0.482 242 K N 1.366 121.441 120.400 -0.542 0.000 2.185 242 K HA 0.507 4.789 4.320 -0.063 0.000 0.269 242 K C -0.552 175.752 176.600 -0.493 0.000 0.987 242 K CA -0.164 55.812 56.287 -0.517 0.000 0.865 242 K CB 1.616 33.737 32.500 -0.632 0.000 1.090 242 K HN 0.105 nan 8.250 nan 0.000 0.450 243 A N 4.218 126.839 122.820 -0.331 0.000 3.219 243 A HA 0.215 4.497 4.320 -0.063 0.000 0.314 243 A C -1.049 176.412 177.584 -0.204 0.000 1.081 243 A CA -0.773 51.086 52.037 -0.297 0.000 0.995 243 A CB -0.800 18.003 19.000 -0.329 0.000 1.067 243 A HN 0.794 nan 8.150 nan 0.000 0.533 244 D N -0.316 120.013 120.400 -0.119 0.000 2.425 244 D HA 0.400 5.002 4.640 -0.063 0.000 0.247 244 D C 1.222 177.485 176.300 -0.060 0.000 1.147 244 D CA 0.595 54.567 54.000 -0.047 0.000 0.879 244 D CB 0.721 41.550 40.800 0.049 0.000 1.179 244 D HN 0.690 nan 8.370 nan 0.000 0.456 245 G N 1.566 110.335 108.800 -0.052 0.000 2.245 245 G HA2 -0.266 3.657 3.960 -0.063 0.000 0.264 245 G HA3 -0.266 3.657 3.960 -0.063 0.000 0.264 245 G C 0.123 174.962 174.900 -0.101 0.000 0.985 245 G CA 0.311 45.398 45.100 -0.021 0.000 0.625 245 G HN 0.557 nan 8.290 nan 0.000 0.536 246 L N 0.589 121.653 121.223 -0.265 0.000 2.334 246 L HA 0.510 4.812 4.340 -0.063 0.000 0.277 246 L C 1.913 178.634 176.870 -0.250 0.000 1.075 246 L CA -0.566 54.011 54.840 -0.438 0.000 0.804 246 L CB 1.402 43.160 42.059 -0.502 0.000 1.174 246 L HN 0.145 nan 8.230 nan 0.000 0.438 247 I N 2.094 122.532 120.570 -0.220 0.000 2.830 247 I HA -0.115 4.017 4.170 -0.063 0.000 0.263 247 I C -0.459 175.406 176.117 -0.421 0.000 1.230 247 I CA 1.039 62.108 61.300 -0.385 0.000 1.480 247 I CB 0.246 37.836 38.000 -0.683 0.000 1.095 247 I HN 0.544 nan 8.210 nan 0.000 0.455 248 Y N -1.192 118.851 120.300 -0.428 0.000 2.565 248 Y HA 0.258 4.770 4.550 -0.064 0.000 0.330 248 Y C -0.355 175.421 175.900 -0.207 0.000 1.150 248 Y CA -1.304 56.615 58.100 -0.301 0.000 1.055 248 Y CB 0.865 39.211 38.460 -0.190 0.000 1.337 248 Y HN -0.219 nan 8.280 nan 0.000 0.457 249 C N 5.120 123.989 119.300 -0.718 0.000 2.665 249 C HA 0.276 4.698 4.460 -0.063 0.000 0.416 249 C C 0.271 175.099 174.990 -0.271 0.000 1.305 249 C CA -0.219 58.497 59.018 -0.503 0.000 1.903 249 C CB -0.856 26.556 27.740 -0.546 0.000 2.704 249 C HN 0.607 nan 8.230 nan 0.000 0.629 250 L N 5.044 126.110 121.223 -0.263 0.000 2.416 250 L HA 0.240 4.542 4.340 -0.063 0.000 0.272 250 L C 0.814 177.698 176.870 0.023 0.000 1.161 250 L CA 0.199 54.923 54.840 -0.194 0.000 0.845 250 L CB 0.317 41.983 42.059 -0.655 0.000 1.119 250 L HN 0.743 nan 8.230 nan 0.000 0.464 251 K N 1.766 122.339 120.400 0.289 0.000 4.450 251 K HA 0.224 4.506 4.320 -0.063 0.000 0.247 251 K C -0.217 176.581 176.600 0.329 0.000 1.242 251 K CA -0.248 56.200 56.287 0.269 0.000 1.820 251 K CB 0.018 32.667 32.500 0.249 0.000 2.701 251 K HN 0.582 nan 8.250 nan 0.000 0.569 252 E N 0.794 121.116 120.200 0.203 0.000 2.313 252 E HA 0.423 4.735 4.350 -0.063 0.000 0.272 252 E C -1.096 175.390 176.600 -0.191 0.000 1.038 252 E CA -0.399 56.038 56.400 0.061 0.000 0.863 252 E CB 1.389 31.111 29.700 0.036 0.000 1.060 252 E HN 0.375 nan 8.360 nan 0.000 0.402 253 A N 3.332 125.986 122.820 -0.276 0.000 2.316 253 A HA 0.251 4.533 4.320 -0.063 0.000 0.284 253 A C -0.567 176.868 177.584 -0.249 0.000 1.115 253 A CA -0.656 51.064 52.037 -0.528 0.000 0.812 253 A CB 0.842 19.726 19.000 -0.193 0.000 1.064 253 A HN 0.732 nan 8.150 nan 0.000 0.489 254 C N 5.679 124.843 119.300 -0.228 0.000 2.168 254 C HA 0.556 4.978 4.460 -0.063 0.000 0.333 254 C C -1.637 173.429 174.990 0.127 0.000 1.106 254 C CA -2.024 56.966 59.018 -0.047 0.000 1.574 254 C CB -0.508 27.189 27.740 -0.072 0.000 2.055 254 C HN 0.755 nan 8.230 nan 0.000 0.473 255 P HA 0.308 nan 4.420 nan 0.000 0.286 255 P C -0.905 176.356 177.300 -0.065 0.000 1.293 255 P CA 0.139 63.242 63.100 0.006 0.000 0.770 255 P CB 0.990 32.668 31.700 -0.037 0.000 1.206 311 D N 2.786 123.220 120.400 0.057 0.000 2.428 311 D HA 0.565 5.167 4.640 -0.063 0.000 0.221 311 D C 0.177 176.497 176.300 0.033 0.000 1.123 311 D CA 0.832 54.852 54.000 0.033 0.000 0.869 311 D CB 0.814 41.582 40.800 -0.054 0.000 1.032 311 D HN 1.147 nan 8.370 nan 0.000 0.506 312 T N 1.959 116.567 114.554 0.091 0.000 2.829 312 T HA 0.204 4.516 4.350 -0.063 0.000 0.293 312 T C 0.641 175.334 174.700 -0.011 0.000 0.970 312 T CA 0.267 62.412 62.100 0.074 0.000 1.168 312 T CB 0.240 69.170 68.868 0.105 0.000 0.911 312 T HN 0.243 nan 8.240 nan 0.000 0.535 313 S N 1.680 117.327 115.700 -0.088 0.000 2.669 313 S HA 0.371 4.803 4.470 -0.063 0.000 0.270 313 S C 1.733 175.943 174.600 -0.652 0.000 1.225 313 S CA -0.737 57.244 58.200 -0.365 0.000 0.991 313 S CB 1.285 64.281 63.200 -0.340 0.000 0.987 313 S HN 0.498 nan 8.310 nan 0.000 0.552 314 V N 1.112 120.294 119.914 -1.220 0.000 2.970 314 V HA -0.044 4.038 4.120 -0.063 0.000 0.260 314 V C 0.372 175.552 176.094 -1.523 0.000 1.100 314 V CA 1.316 62.815 62.300 -1.335 0.000 1.122 314 V CB -0.956 30.113 31.823 -1.258 0.000 0.721 314 V HN 0.743 nan 8.190 nan 0.000 0.483 315 F N 0.396 119.706 119.950 -1.067 0.000 2.974 315 F HA 0.480 4.964 4.527 -0.072 0.000 0.292 315 F C 0.654 176.190 175.800 -0.440 0.000 1.209 315 F CA -0.272 57.034 58.000 -1.156 0.000 1.366 315 F CB -0.122 37.710 39.000 -1.947 0.000 1.033 315 F HN 0.068 nan 8.300 nan 0.000 0.516 316 E N 0.962 121.086 120.200 -0.127 0.000 2.210 316 E HA 0.525 4.837 4.350 -0.063 0.000 0.266 316 E C -0.345 176.315 176.600 0.099 0.000 0.883 316 E CA -0.208 56.254 56.400 0.103 0.000 0.761 316 E CB 1.702 31.476 29.700 0.122 0.000 1.156 316 E HN 0.261 nan 8.360 nan 0.000 0.412 317 S N 2.759 118.535 115.700 0.127 0.000 3.960 317 S HA -0.126 4.306 4.470 -0.063 0.000 0.671 317 S C -2.719 171.976 174.600 0.160 0.000 1.405 317 S CA -0.512 57.762 58.200 0.124 0.000 1.519 317 S CB -0.783 62.484 63.200 0.113 0.000 0.362 317 S HN 0.670 nan 8.310 nan 0.000 1.244 318 P HA 0.129 nan 4.420 nan 0.000 0.248 318 P C 0.077 177.497 177.300 0.200 0.000 1.254 318 P CA 0.559 63.742 63.100 0.137 0.000 1.252 318 P CB -0.300 31.445 31.700 0.076 0.000 1.465 319 F N 1.547 121.529 119.950 0.052 0.000 2.559 319 F HA 0.227 4.718 4.527 -0.059 0.000 0.286 319 F C 0.966 176.734 175.800 -0.053 0.000 1.108 319 F CA 0.195 58.200 58.000 0.009 0.000 1.436 319 F CB 0.401 39.333 39.000 -0.115 0.000 1.130 319 F HN -0.003 nan 8.300 nan 0.000 0.584 320 S N 0.971 116.738 115.700 0.112 0.000 2.616 320 S HA 0.116 4.548 4.470 -0.063 0.000 0.277 320 S C -0.658 173.916 174.600 -0.045 0.000 1.234 320 S CA -0.832 57.365 58.200 -0.005 0.000 1.028 320 S CB 0.361 63.624 63.200 0.105 0.000 0.988 320 S HN 0.334 nan 8.310 nan 0.000 0.522 321 D N 1.689 122.038 120.400 -0.086 0.000 2.443 321 D HA 0.042 4.644 4.640 -0.063 0.000 0.234 321 D C -1.654 174.631 176.300 -0.024 0.000 1.172 321 D CA -1.023 52.932 54.000 -0.075 0.000 0.878 321 D CB 0.873 41.620 40.800 -0.090 0.000 1.204 321 D HN 0.207 nan 8.370 nan 0.000 0.453 322 P HA -0.016 nan 4.420 nan 0.000 0.223 322 P C -0.427 176.886 177.300 0.022 0.000 1.151 322 P CA 0.752 63.864 63.100 0.020 0.000 0.787 322 P CB 0.214 31.934 31.700 0.034 0.000 0.788 323 E N 0.575 120.775 120.200 -0.001 0.000 2.052 323 E HA 0.299 4.611 4.350 -0.063 0.000 0.283 323 E C 0.394 176.995 176.600 0.000 0.000 1.071 323 E CA 0.063 56.463 56.400 0.000 0.000 0.851 323 E CB 0.206 29.892 29.700 -0.023 0.000 1.066 323 E HN 0.203 nan 8.360 nan 0.000 0.396 324 E N 1.650 121.857 120.200 0.012 0.000 3.858 324 E HA 0.494 4.806 4.350 -0.063 0.000 0.208 324 E C 0.127 176.736 176.600 0.015 0.000 1.041 324 E CA 0.115 56.523 56.400 0.015 0.000 1.368 324 E CB 0.167 29.881 29.700 0.024 0.000 1.176 324 E HN 0.761 nan 8.360 nan 0.000 0.448 325 L N -1.962 119.268 121.223 0.012 0.000 5.669 325 L HA 0.588 4.890 4.340 -0.063 0.000 0.236 325 L C -0.249 176.630 176.870 0.015 0.000 1.241 325 L CA -0.037 54.810 54.840 0.013 0.000 0.777 325 L CB -1.445 40.622 42.059 0.014 0.000 1.455 325 L HN 1.092 nan 8.230 nan 0.000 0.259 326 K N -0.071 120.337 120.400 0.013 0.000 2.316 326 K HA 1.201 5.483 4.320 -0.063 0.000 0.234 326 K C 0.578 177.192 176.600 0.024 0.000 1.054 326 K CA 0.373 56.670 56.287 0.018 0.000 0.879 326 K CB 1.657 34.162 32.500 0.007 0.000 1.252 326 K HN 2.607 nan 8.250 nan 0.000 0.471 327 D N 0.980 121.400 120.400 0.034 0.000 4.013 327 D HA 0.239 4.841 4.640 -0.063 0.000 0.194 327 D C -0.339 176.000 176.300 0.066 0.000 1.367 327 D CA 0.051 54.077 54.000 0.043 0.000 1.349 327 D CB -1.021 39.802 40.800 0.038 0.000 1.143 327 D HN 0.761 nan 8.370 nan 0.000 0.868 328 K N -0.847 119.595 120.400 0.069 0.000 2.234 328 K HA 0.746 5.028 4.320 -0.063 0.000 0.277 328 K C 0.133 176.829 176.600 0.160 0.000 1.038 328 K CA -0.417 55.937 56.287 0.112 0.000 0.888 328 K CB 1.599 34.142 32.500 0.073 0.000 1.091 328 K HN 0.475 nan 8.250 nan 0.000 0.467 329 K N 3.384 123.888 120.400 0.174 0.000 2.139 329 K HA 0.282 4.564 4.320 -0.063 0.000 0.243 329 K C 0.489 177.134 176.600 0.074 0.000 0.983 329 K CA -0.768 55.609 56.287 0.150 0.000 0.890 329 K CB 0.785 33.365 32.500 0.132 0.000 1.090 329 K HN 0.736 nan 8.250 nan 0.000 0.445 330 L N -0.233 120.931 121.223 -0.100 0.000 2.056 330 L HA 0.163 4.465 4.340 -0.063 0.000 0.207 330 L C -0.017 176.483 176.870 -0.615 0.000 1.078 330 L CA 1.069 55.556 54.840 -0.589 0.000 0.749 330 L CB -0.029 41.665 42.059 -0.608 0.000 0.901 330 L HN 0.713 nan 8.230 nan 0.000 0.433 331 F N 0.300 120.183 119.950 -0.111 0.000 2.411 331 F HA 0.355 4.844 4.527 -0.063 0.000 0.350 331 F C 0.248 176.032 175.800 -0.026 0.000 1.114 331 F CA -0.553 57.402 58.000 -0.075 0.000 1.135 331 F CB 0.807 39.779 39.000 -0.046 0.000 1.120 331 F HN -0.174 nan 8.300 nan 0.000 0.495 332 L N 2.631 123.925 121.223 0.119 0.000 2.387 332 L HA 0.520 4.822 4.340 -0.063 0.000 0.266 332 L C -0.204 176.763 176.870 0.161 0.000 1.059 332 L CA -1.278 53.647 54.840 0.141 0.000 0.801 332 L CB 1.004 43.098 42.059 0.059 0.000 1.223 332 L HN 0.452 nan 8.230 nan 0.000 0.456 333 K N 0.519 121.026 120.400 0.178 0.000 2.258 333 K HA 0.175 4.457 4.320 -0.063 0.000 0.284 333 K C 0.541 177.216 176.600 0.126 0.000 1.051 333 K CA -0.519 55.842 56.287 0.123 0.000 0.923 333 K CB 1.675 34.230 32.500 0.091 0.000 1.046 333 K HN 0.338 nan 8.250 nan 0.000 0.474 334 R N 1.933 122.486 120.500 0.088 0.000 2.249 334 R HA -0.151 4.151 4.340 -0.063 0.000 0.230 334 R C 0.377 176.718 176.300 0.068 0.000 1.121 334 R CA 1.710 57.855 56.100 0.075 0.000 0.997 334 R CB -0.035 30.295 30.300 0.050 0.000 0.867 334 R HN 0.585 nan 8.270 nan 0.000 0.465 335 D N -0.786 119.649 120.400 0.058 0.000 2.349 335 D HA 0.020 4.622 4.640 -0.063 0.000 0.215 335 D C 0.494 176.812 176.300 0.030 0.000 1.016 335 D CA 0.511 54.534 54.000 0.037 0.000 0.870 335 D CB 0.061 40.874 40.800 0.022 0.000 0.917 335 D HN 0.242 nan 8.370 nan 0.000 0.524 336 N N 0.050 118.782 118.700 0.053 0.000 2.280 336 N HA 0.038 4.740 4.740 -0.063 0.000 0.192 336 N C -0.099 175.459 175.510 0.080 0.000 1.109 336 N CA -0.065 52.979 53.050 -0.011 0.000 0.855 336 N CB 1.171 39.597 38.487 -0.102 0.000 0.974 336 N HN 0.158 nan 8.380 nan 0.000 0.482 337 L N 1.641 122.958 121.223 0.158 0.000 2.287 337 L HA 0.401 4.703 4.340 -0.063 0.000 0.287 337 L C -1.091 175.834 176.870 0.092 0.000 1.022 337 L CA -0.592 54.358 54.840 0.182 0.000 0.814 337 L CB 1.163 43.321 42.059 0.165 0.000 1.217 337 L HN -0.184 nan 8.230 nan 0.000 0.420 338 L N 6.684 127.956 121.223 0.081 0.000 2.276 338 L HA 0.548 4.850 4.340 -0.063 0.000 0.286 338 L C -0.574 176.322 176.870 0.043 0.000 1.024 338 L CA 0.101 54.970 54.840 0.048 0.000 0.826 338 L CB 0.924 43.006 42.059 0.038 0.000 1.211 338 L HN 0.480 nan 8.230 nan 0.000 0.422 339 I N 3.536 124.125 120.570 0.032 0.000 2.441 339 I HA 0.630 4.762 4.170 -0.063 0.000 0.295 339 I C 0.272 176.400 176.117 0.018 0.000 0.994 339 I CA -0.717 60.597 61.300 0.024 0.000 1.144 339 I CB 1.896 39.908 38.000 0.021 0.000 1.314 339 I HN 0.654 nan 8.210 nan 0.000 0.445 340 A N 3.935 126.764 122.820 0.015 0.000 2.279 340 A HA 0.382 4.664 4.320 -0.063 0.000 0.303 340 A C 0.082 177.672 177.584 0.010 0.000 1.108 340 A CA -0.522 51.522 52.037 0.012 0.000 0.830 340 A CB 0.394 19.401 19.000 0.011 0.000 1.106 340 A HN 0.769 nan 8.150 nan 0.000 0.493 341 D N 0.503 120.909 120.400 0.010 0.000 2.358 341 D HA 0.207 4.809 4.640 -0.063 0.000 0.224 341 D C -0.702 175.603 176.300 0.008 0.000 1.123 341 D CA 0.571 54.576 54.000 0.009 0.000 0.833 341 D CB 0.129 40.934 40.800 0.008 0.000 0.946 341 D HN 0.309 nan 8.370 nan 0.000 0.505 342 I N 1.403 121.978 120.570 0.008 0.000 2.362 342 I HA 0.077 4.209 4.170 -0.063 0.000 0.289 342 I C 0.757 176.879 176.117 0.007 0.000 0.994 342 I CA -0.825 60.479 61.300 0.008 0.000 1.158 342 I CB 1.579 39.584 38.000 0.008 0.000 1.315 342 I HN -0.270 nan 8.210 nan 0.000 0.451 343 E N 5.278 125.482 120.200 0.007 0.000 2.409 343 E HA 0.235 4.547 4.350 -0.063 0.000 0.257 343 E C 0.063 176.666 176.600 0.006 0.000 1.150 343 E CA -0.117 56.287 56.400 0.007 0.000 0.942 343 E CB 1.068 30.774 29.700 0.009 0.000 0.979 343 E HN 0.533 nan 8.360 nan 0.000 0.447 344 L N 0.679 121.905 121.223 0.005 0.000 3.122 344 L HA 0.305 4.607 4.340 -0.063 0.000 0.274 344 L C 0.542 177.415 176.870 0.006 0.000 1.222 344 L CA -0.112 54.730 54.840 0.003 0.000 1.028 344 L CB 0.379 42.437 42.059 -0.002 0.000 1.386 344 L HN 0.787 nan 8.230 nan 0.000 0.578 345 G N 0.364 109.170 108.800 0.009 0.000 2.462 345 G HA2 0.014 3.936 3.960 -0.063 0.000 0.685 345 G HA3 0.014 3.936 3.960 -0.063 0.000 0.685 345 G C -0.892 174.019 174.900 0.018 0.000 1.295 345 G CA -0.567 44.541 45.100 0.014 0.000 0.941 345 G HN 0.252 nan 8.290 nan 0.000 0.554 346 C N -1.751 117.564 119.300 0.024 0.000 3.320 346 C HA 1.144 5.566 4.460 -0.063 0.000 0.335 346 C C 0.681 175.693 174.990 0.036 0.000 1.430 346 C CA 0.242 59.278 59.018 0.030 0.000 1.271 346 C CB 1.390 29.144 27.740 0.024 0.000 1.609 346 C HN 2.834 nan 8.230 nan 0.000 0.457 347 G N -1.099 107.727 108.800 0.044 0.000 2.731 347 G HA2 0.621 4.544 3.960 -0.063 0.000 0.309 347 G HA3 0.621 4.544 3.960 -0.063 0.000 0.309 347 G C 0.419 175.318 174.900 -0.002 0.000 1.273 347 G CA 0.532 45.652 45.100 0.033 0.000 0.798 347 G HN 1.580 nan 8.290 nan 0.000 0.509 348 N N -0.679 117.980 118.700 -0.069 0.000 2.023 348 N HA -0.082 4.620 4.740 -0.063 0.000 0.200 348 N C 1.553 176.900 175.510 -0.271 0.000 1.048 348 N CA 2.234 55.139 53.050 -0.240 0.000 0.872 348 N CB -0.998 37.218 38.487 -0.452 0.000 1.070 348 N HN 0.392 nan 8.380 nan 0.000 0.441 349 F N 0.381 120.326 119.950 -0.007 0.000 1.996 349 F HA 0.436 4.925 4.527 -0.063 0.000 0.237 349 F C 2.263 178.055 175.800 -0.013 0.000 1.004 349 F CA -0.105 57.887 58.000 -0.013 0.000 1.200 349 F CB -0.646 38.341 39.000 -0.022 0.000 1.887 349 F HN 0.439 nan 8.300 nan 0.000 0.532 350 G N -0.685 108.244 108.800 0.215 0.000 2.335 350 G HA2 0.322 4.244 3.960 -0.063 0.000 0.285 350 G HA3 0.322 4.244 3.960 -0.063 0.000 0.285 350 G C -0.520 174.423 174.900 0.071 0.000 1.448 350 G CA 0.151 45.311 45.100 0.099 0.000 1.070 350 G HN 0.721 nan 8.290 nan 0.000 0.564 351 S N -2.410 113.316 115.700 0.042 0.000 2.648 351 S HA 0.650 5.082 4.470 -0.063 0.000 0.305 351 S C -0.909 173.702 174.600 0.018 0.000 1.094 351 S CA -0.771 57.446 58.200 0.029 0.000 0.983 351 S CB 2.084 65.296 63.200 0.020 0.000 1.101 351 S HN 0.625 nan 8.310 nan 0.000 0.514 352 V N 2.062 121.983 119.914 0.013 0.000 2.384 352 V HA 0.582 4.664 4.120 -0.063 0.000 0.287 352 V C -0.044 176.050 176.094 -0.000 0.000 1.020 352 V CA -0.649 61.652 62.300 0.001 0.000 0.850 352 V CB 0.991 32.814 31.823 -0.001 0.000 0.987 352 V HN 0.886 nan 8.190 nan 0.000 0.436 353 R N 2.807 123.304 120.500 -0.004 0.000 2.740 353 R HA 0.537 4.839 4.340 -0.063 0.000 0.282 353 R C -0.643 175.655 176.300 -0.004 0.000 0.969 353 R CA -0.750 55.349 56.100 -0.001 0.000 0.918 353 R CB 2.530 32.831 30.300 0.002 0.000 1.175 353 R HN 0.762 nan 8.270 nan 0.000 0.464 354 Q N 0.597 120.397 119.800 0.001 0.000 2.256 354 Q HA 0.607 4.909 4.340 -0.063 0.000 0.232 354 Q C -0.590 175.415 176.000 0.010 0.000 0.965 354 Q CA -0.446 55.358 55.803 0.002 0.000 0.908 354 Q CB 1.699 30.440 28.738 0.004 0.000 1.209 354 Q HN 0.828 nan 8.270 nan 0.000 0.489 355 G N -0.183 108.627 108.800 0.016 0.000 2.356 355 G HA2 0.396 4.318 3.960 -0.063 0.000 0.294 355 G HA3 0.396 4.318 3.960 -0.063 0.000 0.294 355 G C -1.581 173.347 174.900 0.045 0.000 1.423 355 G CA -0.125 44.992 45.100 0.029 0.000 0.806 355 G HN 0.827 nan 8.290 nan 0.000 0.527 356 V N -1.819 118.133 119.914 0.063 0.000 2.864 356 V HA 0.903 4.985 4.120 -0.063 0.000 0.314 356 V C -1.323 174.863 176.094 0.153 0.000 1.073 356 V CA -1.237 61.115 62.300 0.086 0.000 0.956 356 V CB 1.854 33.709 31.823 0.053 0.000 1.023 356 V HN 1.355 nan 8.190 nan 0.000 0.435 357 Y N 2.980 123.282 120.300 0.004 0.000 2.338 357 Y HA 0.808 5.319 4.550 -0.065 0.000 0.333 357 Y C 0.106 176.011 175.900 0.009 0.000 0.968 357 Y CA -0.291 57.813 58.100 0.006 0.000 1.123 357 Y CB 1.301 39.764 38.460 0.005 0.000 1.165 357 Y HN 1.179 nan 8.280 nan 0.000 0.452 358 R N 6.025 126.263 120.500 -0.438 0.000 2.349 358 R HA 0.802 5.104 4.340 -0.063 0.000 0.299 358 R C -1.114 174.819 176.300 -0.612 0.000 1.027 358 R CA -0.317 55.558 56.100 -0.375 0.000 0.958 358 R CB 0.592 30.764 30.300 -0.214 0.000 1.047 358 R HN 0.882 nan 8.270 nan 0.000 0.468 359 M N 0.657 120.052 119.600 -0.342 0.000 2.819 359 M HA 0.458 4.901 4.480 -0.063 0.000 0.300 359 M C 1.581 177.808 176.300 -0.122 0.000 1.237 359 M CA -0.975 54.179 55.300 -0.244 0.000 0.813 359 M CB 2.094 34.629 32.600 -0.108 0.000 1.755 359 M HN 0.780 nan 8.290 nan 0.000 0.484 360 R N 0.723 121.182 120.500 -0.068 0.000 2.133 360 R HA -0.144 4.158 4.340 -0.063 0.000 0.247 360 R C 1.046 177.326 176.300 -0.032 0.000 1.151 360 R CA 2.090 58.167 56.100 -0.039 0.000 0.971 360 R CB 0.186 30.477 30.300 -0.015 0.000 0.866 360 R HN 0.544 nan 8.270 nan 0.000 0.447 361 K N -1.605 118.780 120.400 -0.026 0.000 2.491 361 K HA 0.197 4.479 4.320 -0.063 0.000 0.211 361 K C -0.175 176.416 176.600 -0.016 0.000 1.210 361 K CA -0.147 56.130 56.287 -0.017 0.000 1.003 361 K CB 1.088 33.586 32.500 -0.004 0.000 1.009 361 K HN -0.101 nan 8.250 nan 0.000 0.577 362 K N 0.998 121.384 120.400 -0.024 0.000 2.512 362 K HA 0.255 4.538 4.320 -0.063 0.000 0.263 362 K C -1.665 174.915 176.600 -0.033 0.000 0.966 362 K CA -0.555 55.723 56.287 -0.014 0.000 0.851 362 K CB 2.381 34.887 32.500 0.009 0.000 1.395 362 K HN -0.158 nan 8.250 nan 0.000 0.440 363 Q N 4.184 123.975 119.800 -0.014 0.000 2.381 363 Q HA 0.348 4.650 4.340 -0.063 0.000 0.263 363 Q C -0.682 175.333 176.000 0.026 0.000 1.030 363 Q CA -0.602 55.192 55.803 -0.015 0.000 0.772 363 Q CB 0.740 29.469 28.738 -0.015 0.000 1.232 363 Q HN 0.608 nan 8.270 nan 0.000 0.476 364 I N -0.456 120.151 120.570 0.061 0.000 2.793 364 I HA 0.605 4.737 4.170 -0.063 0.000 0.313 364 I C -0.816 175.353 176.117 0.086 0.000 0.998 364 I CA -0.998 60.350 61.300 0.081 0.000 1.140 364 I CB 1.707 39.772 38.000 0.108 0.000 1.327 364 I HN 0.323 nan 8.210 nan 0.000 0.491 365 D N 3.826 124.263 120.400 0.062 0.000 2.198 365 D HA 0.521 5.123 4.640 -0.063 0.000 0.245 365 D C 0.046 176.370 176.300 0.039 0.000 1.079 365 D CA -0.085 53.945 54.000 0.049 0.000 0.854 365 D CB 2.008 42.828 40.800 0.032 0.000 1.148 365 D HN 0.588 nan 8.370 nan 0.000 0.456 366 V N -1.319 118.615 119.914 0.034 0.000 3.181 366 V HA 0.981 5.063 4.120 -0.063 0.000 0.314 366 V C -0.706 175.382 176.094 -0.011 0.000 1.173 366 V CA -1.313 60.989 62.300 0.003 0.000 1.052 366 V CB 1.695 33.513 31.823 -0.008 0.000 1.123 366 V HN 0.537 nan 8.190 nan 0.000 0.454 367 A N 1.431 124.230 122.820 -0.034 0.000 2.353 367 A HA 0.865 5.147 4.320 -0.063 0.000 0.299 367 A C -1.154 176.400 177.584 -0.050 0.000 1.089 367 A CA -0.402 51.613 52.037 -0.036 0.000 0.736 367 A CB 0.843 19.818 19.000 -0.042 0.000 1.195 367 A HN 0.774 nan 8.150 nan 0.000 0.447 368 I N 1.942 122.489 120.570 -0.038 0.000 2.330 368 I HA 0.296 4.429 4.170 -0.063 0.000 0.289 368 I C 0.490 176.583 176.117 -0.040 0.000 1.001 368 I CA -0.069 61.204 61.300 -0.046 0.000 1.193 368 I CB 1.684 39.666 38.000 -0.030 0.000 1.345 368 I HN 0.632 nan 8.210 nan 0.000 0.461 369 K N 6.680 127.046 120.400 -0.057 0.000 2.206 369 K HA 0.402 4.684 4.320 -0.063 0.000 0.268 369 K C -0.643 175.938 176.600 -0.032 0.000 1.111 369 K CA -0.421 55.840 56.287 -0.043 0.000 0.955 369 K CB 0.315 32.773 32.500 -0.070 0.000 1.406 369 K HN 0.444 nan 8.250 nan 0.000 0.427 370 V N 4.688 124.595 119.914 -0.012 0.000 3.032 370 V HA -0.094 3.988 4.120 -0.063 0.000 0.307 370 V C 0.447 176.545 176.094 0.008 0.000 1.097 370 V CA -0.056 62.242 62.300 -0.003 0.000 1.191 370 V CB 0.205 32.031 31.823 0.004 0.000 0.964 370 V HN 0.892 nan 8.190 nan 0.000 0.494 371 L N 2.462 123.691 121.223 0.009 0.000 3.121 371 L HA -0.194 4.108 4.340 -0.063 0.000 0.581 371 L C 0.979 177.867 176.870 0.029 0.000 1.002 371 L CA 1.811 56.665 54.840 0.023 0.000 1.291 371 L CB -0.571 41.509 42.059 0.034 0.000 1.409 371 L HN 0.960 nan 8.230 nan 0.000 0.691 372 K N 2.434 122.841 120.400 0.010 0.000 2.098 372 K HA 0.542 4.825 4.320 -0.063 0.000 0.203 372 K C 1.660 178.297 176.600 0.062 0.000 1.051 372 K CA 2.723 59.005 56.287 -0.009 0.000 0.957 372 K CB -0.345 32.126 32.500 -0.049 0.000 0.738 372 K HN 1.903 nan 8.250 nan 0.000 0.447 373 Q N -3.303 116.530 119.800 0.055 0.000 7.202 373 Q HA 0.339 4.641 4.340 -0.063 0.000 0.338 373 Q C 1.731 177.755 176.000 0.040 0.000 0.933 373 Q CA 0.921 56.766 55.803 0.070 0.000 0.563 373 Q CB -1.311 27.486 28.738 0.099 0.000 0.472 373 Q HN 2.335 nan 8.270 nan 0.000 0.823 374 G N -0.618 108.199 108.800 0.028 0.000 2.764 374 G HA2 0.535 4.457 3.960 -0.063 0.000 0.686 374 G HA3 0.535 4.457 3.960 -0.063 0.000 0.686 374 G C 0.283 175.194 174.900 0.019 0.000 1.258 374 G CA 0.640 45.752 45.100 0.021 0.000 0.846 374 G HN 2.091 nan 8.290 nan 0.000 0.596 375 T N -0.739 113.824 114.554 0.015 0.000 2.925 375 T HA 1.034 5.346 4.350 -0.063 0.000 0.285 375 T C 0.444 175.148 174.700 0.008 0.000 1.021 375 T CA 0.999 63.106 62.100 0.012 0.000 1.042 375 T CB 1.302 70.177 68.868 0.011 0.000 1.037 375 T HN 2.133 nan 8.240 nan 0.000 0.481 376 E N 0.282 120.485 120.200 0.005 0.000 3.037 376 E HA 0.707 5.019 4.350 -0.063 0.000 0.220 376 E C -0.034 176.566 176.600 0.001 0.000 1.142 376 E CA 0.112 56.513 56.400 0.003 0.000 0.888 376 E CB -0.545 29.156 29.700 0.003 0.000 1.329 376 E HN 1.597 nan 8.360 nan 0.000 0.409 377 K N -1.428 118.972 120.400 -0.000 0.000 6.374 377 K HA 0.699 4.981 4.320 -0.063 0.000 0.828 377 K C 0.616 177.215 176.600 -0.001 0.000 0.898 377 K CA 0.099 56.385 56.287 -0.002 0.000 1.061 377 K CB -0.675 31.824 32.500 -0.002 0.000 2.044 377 K HN 1.567 nan 8.250 nan 0.000 1.028 378 A N 0.850 123.669 122.820 -0.002 0.000 2.265 378 A HA 0.285 4.567 4.320 -0.063 0.000 0.213 378 A C 1.023 178.607 177.584 0.001 0.000 1.255 378 A CA 1.821 53.857 52.037 -0.002 0.000 0.862 378 A CB -1.079 17.919 19.000 -0.003 0.000 0.852 378 A HN 1.139 nan 8.150 nan 0.000 0.484 379 D N -1.591 118.810 120.400 0.001 0.000 2.319 379 D HA -0.062 4.540 4.640 -0.063 0.000 0.230 379 D C 1.203 177.506 176.300 0.006 0.000 1.094 379 D CA 0.901 54.901 54.000 0.001 0.000 0.856 379 D CB -0.605 40.194 40.800 -0.002 0.000 0.915 379 D HN 0.281 nan 8.370 nan 0.000 0.517 380 T N -3.757 110.804 114.554 0.011 0.000 3.113 380 T HA 0.040 4.352 4.350 -0.063 0.000 0.256 380 T C 1.516 176.236 174.700 0.034 0.000 1.131 380 T CA 0.267 62.380 62.100 0.021 0.000 1.074 380 T CB 0.086 68.967 68.868 0.021 0.000 0.944 380 T HN -0.050 nan 8.240 nan 0.000 0.516 381 E N 1.148 121.362 120.200 0.024 0.000 2.086 381 E HA 0.026 4.338 4.350 -0.063 0.000 0.190 381 E C 2.367 178.980 176.600 0.022 0.000 0.975 381 E CA 0.561 56.979 56.400 0.030 0.000 0.813 381 E CB -0.039 29.672 29.700 0.018 0.000 0.768 381 E HN 0.396 nan 8.360 nan 0.000 0.457 382 E N 0.121 120.325 120.200 0.008 0.000 2.058 382 E HA -0.194 4.118 4.350 -0.063 0.000 0.194 382 E C 2.107 178.701 176.600 -0.010 0.000 0.997 382 E CA 1.159 57.556 56.400 -0.005 0.000 0.801 382 E CB -0.266 29.427 29.700 -0.013 0.000 0.746 382 E HN 0.389 nan 8.360 nan 0.000 0.450 383 M N 0.101 119.697 119.600 -0.007 0.000 2.065 383 M HA -0.169 4.273 4.480 -0.063 0.000 0.259 383 M C 2.573 178.862 176.300 -0.018 0.000 1.069 383 M CA 1.537 56.826 55.300 -0.018 0.000 1.110 383 M CB -0.452 32.142 32.600 -0.011 0.000 1.328 383 M HN 0.077 nan 8.290 nan 0.000 0.405 384 M N 0.526 120.133 119.600 0.011 0.000 2.337 384 M HA -0.249 4.193 4.480 -0.063 0.000 0.261 384 M C 2.522 178.823 176.300 0.000 0.000 1.067 384 M CA 2.024 57.334 55.300 0.017 0.000 1.074 384 M CB -0.210 32.458 32.600 0.113 0.000 1.395 384 M HN 0.334 nan 8.290 nan 0.000 0.431 385 R N 0.720 121.224 120.500 0.006 0.000 2.062 385 R HA -0.143 4.159 4.340 -0.063 0.000 0.231 385 R C 1.654 177.959 176.300 0.008 0.000 1.136 385 R CA 2.011 58.116 56.100 0.008 0.000 0.948 385 R CB -1.700 28.600 30.300 0.000 0.000 0.845 385 R HN 0.687 nan 8.270 nan 0.000 0.430 386 E N 0.343 120.539 120.200 -0.006 0.000 2.023 386 E HA -0.159 4.153 4.350 -0.063 0.000 0.196 386 E C 2.538 179.166 176.600 0.047 0.000 1.003 386 E CA 1.174 57.583 56.400 0.015 0.000 0.809 386 E CB -0.399 29.288 29.700 -0.022 0.000 0.755 386 E HN 0.604 nan 8.360 nan 0.000 0.449 387 A N 1.419 124.224 122.820 -0.026 0.000 1.958 387 A HA -0.342 3.940 4.320 -0.063 0.000 0.221 387 A C 2.190 179.744 177.584 -0.050 0.000 1.178 387 A CA 2.162 54.148 52.037 -0.084 0.000 0.642 387 A CB -0.663 18.224 19.000 -0.189 0.000 0.816 387 A HN 0.171 nan 8.150 nan 0.000 0.453 388 Q N 0.042 119.828 119.800 -0.024 0.000 2.124 388 Q HA -0.099 4.203 4.340 -0.063 0.000 0.202 388 Q C 1.736 177.795 176.000 0.099 0.000 0.977 388 Q CA 1.994 57.811 55.803 0.024 0.000 0.850 388 Q CB -0.463 28.291 28.738 0.027 0.000 0.901 388 Q HN 0.734 nan 8.270 nan 0.000 0.429 389 I N -0.724 119.919 120.570 0.121 0.000 2.233 389 I HA -0.244 3.888 4.170 -0.063 0.000 0.243 389 I C 2.240 178.474 176.117 0.196 0.000 1.093 389 I CA 1.066 62.474 61.300 0.180 0.000 1.380 389 I CB -0.267 37.889 38.000 0.260 0.000 1.067 389 I HN 0.237 nan 8.210 nan 0.000 0.413 390 M N -0.408 119.317 119.600 0.208 0.000 2.213 390 M HA -0.234 4.208 4.480 -0.063 0.000 0.263 390 M C 2.327 178.695 176.300 0.114 0.000 1.062 390 M CA 1.518 56.885 55.300 0.111 0.000 1.105 390 M CB -0.681 31.947 32.600 0.047 0.000 1.385 390 M HN 0.221 nan 8.290 nan 0.000 0.417 391 H N 0.565 119.624 119.070 -0.020 0.000 2.489 391 H HA -0.108 4.411 4.556 -0.062 0.000 0.293 391 H C 1.953 177.271 175.328 -0.017 0.000 1.066 391 H CA 1.376 57.398 56.048 -0.044 0.000 1.305 391 H CB 0.177 29.898 29.762 -0.068 0.000 1.386 391 H HN 0.300 nan 8.280 nan 0.000 0.551 392 Q N 0.081 119.902 119.800 0.035 0.000 2.163 392 Q HA 0.076 4.379 4.340 -0.063 0.000 0.198 392 Q C 0.687 176.689 176.000 0.003 0.000 0.954 392 Q CA 0.153 55.949 55.803 -0.012 0.000 0.851 392 Q CB -0.277 28.481 28.738 0.033 0.000 0.928 392 Q HN 0.428 nan 8.270 nan 0.000 0.459 393 L N 2.894 124.133 121.223 0.027 0.000 2.628 393 L HA -0.053 4.249 4.340 -0.063 0.000 0.274 393 L C 0.052 176.907 176.870 -0.024 0.000 1.209 393 L CA 0.233 55.114 54.840 0.070 0.000 0.930 393 L CB -0.201 41.831 42.059 -0.045 0.000 1.183 393 L HN -0.008 nan 8.230 nan 0.000 0.492 394 D N 3.839 124.203 120.400 -0.060 0.000 2.788 394 D HA 0.426 5.028 4.640 -0.063 0.000 0.247 394 D C -1.145 174.781 176.300 -0.623 0.000 1.236 394 D CA -0.521 53.322 54.000 -0.261 0.000 0.898 394 D CB 1.382 42.091 40.800 -0.152 0.000 1.401 394 D HN 0.526 nan 8.370 nan 0.000 0.549 395 N N 3.400 121.703 118.700 -0.661 0.000 2.647 395 N HA 0.304 5.006 4.740 -0.063 0.000 0.259 395 N C -2.497 172.642 175.510 -0.619 0.000 1.098 395 N CA -1.036 51.546 53.050 -0.780 0.000 0.984 395 N CB 2.085 39.852 38.487 -1.199 0.000 1.683 395 N HN -0.002 nan 8.380 nan 0.000 0.501 396 P HA -0.112 nan 4.420 nan 0.000 0.216 396 P C 0.056 176.905 177.300 -0.752 0.000 1.153 396 P CA 1.474 63.965 63.100 -1.015 0.000 0.858 396 P CB -0.040 30.494 31.700 -1.945 0.000 0.789 397 Y N -1.735 118.446 120.300 -0.199 0.000 2.471 397 Y HA 0.244 4.757 4.550 -0.062 0.000 0.321 397 Y C 0.845 176.638 175.900 -0.178 0.000 1.195 397 Y CA -0.419 57.627 58.100 -0.091 0.000 1.272 397 Y CB -0.413 37.994 38.460 -0.088 0.000 1.097 397 Y HN -0.047 nan 8.280 nan 0.000 0.507 398 I N -0.946 119.496 120.570 -0.214 0.000 2.730 398 I HA 0.350 4.483 4.170 -0.063 0.000 0.298 398 I C -0.860 175.177 176.117 -0.133 0.000 1.089 398 I CA -1.342 59.815 61.300 -0.238 0.000 1.041 398 I CB 1.924 39.634 38.000 -0.483 0.000 1.235 398 I HN -0.344 nan 8.210 nan 0.000 0.423 399 V N 7.149 127.095 119.914 0.054 0.000 2.387 399 V HA 0.329 4.411 4.120 -0.063 0.000 0.260 399 V C 0.569 176.760 176.094 0.162 0.000 1.054 399 V CA -0.474 61.871 62.300 0.075 0.000 0.967 399 V CB -0.436 31.434 31.823 0.079 0.000 1.036 399 V HN 0.574 nan 8.190 nan 0.000 0.481 400 R N 3.487 124.003 120.500 0.027 0.000 2.594 400 R HA 0.344 4.646 4.340 -0.063 0.000 0.272 400 R C -0.397 175.906 176.300 0.005 0.000 1.074 400 R CA -0.745 55.374 56.100 0.032 0.000 1.105 400 R CB 0.588 30.855 30.300 -0.054 0.000 1.008 400 R HN 0.484 nan 8.270 nan 0.000 0.472 401 L N 4.035 125.268 121.223 0.017 0.000 2.260 401 L HA 0.130 4.432 4.340 -0.063 0.000 0.289 401 L C 0.710 177.595 176.870 0.026 0.000 1.057 401 L CA 0.123 54.946 54.840 -0.028 0.000 0.811 401 L CB 0.836 42.872 42.059 -0.039 0.000 1.184 401 L HN 0.629 nan 8.230 nan 0.000 0.429 402 I N 3.638 124.177 120.570 -0.053 0.000 2.333 402 I HA 0.294 4.426 4.170 -0.063 0.000 0.246 402 I C 1.168 177.266 176.117 -0.032 0.000 1.106 402 I CA 0.991 62.258 61.300 -0.056 0.000 1.411 402 I CB -1.528 36.353 38.000 -0.198 0.000 1.082 402 I HN 0.721 nan 8.210 nan 0.000 0.420 403 G N -0.305 108.377 108.800 -0.196 0.000 2.316 403 G HA2 0.370 4.293 3.960 -0.063 0.000 0.296 403 G HA3 0.370 4.293 3.960 -0.063 0.000 0.296 403 G C -1.802 172.898 174.900 -0.332 0.000 1.399 403 G CA -0.185 44.715 45.100 -0.333 0.000 0.833 403 G HN -0.051 nan 8.290 nan 0.000 0.565 404 V N -1.112 118.570 119.914 -0.387 0.000 2.881 404 V HA 0.844 4.926 4.120 -0.063 0.000 0.316 404 V C -0.446 175.574 176.094 -0.124 0.000 1.070 404 V CA -0.376 61.756 62.300 -0.280 0.000 0.976 404 V CB 1.585 33.186 31.823 -0.371 0.000 1.038 404 V HN 1.676 nan 8.190 nan 0.000 0.446 405 C N 5.335 124.620 119.300 -0.024 0.000 2.608 405 C HA 0.636 5.058 4.460 -0.063 0.000 0.325 405 C C -0.841 174.196 174.990 0.079 0.000 1.147 405 C CA -0.444 58.613 59.018 0.065 0.000 1.359 405 C CB 1.142 28.898 27.740 0.026 0.000 1.912 405 C HN 1.056 nan 8.230 nan 0.000 0.466 406 Q N 3.853 123.721 119.800 0.112 0.000 2.381 406 Q HA 0.694 4.996 4.340 -0.063 0.000 0.263 406 Q C -0.154 175.868 176.000 0.037 0.000 1.030 406 Q CA 0.049 55.893 55.803 0.068 0.000 0.772 406 Q CB 1.474 30.255 28.738 0.071 0.000 1.232 406 Q HN 1.002 nan 8.270 nan 0.000 0.476 407 A N 3.142 125.978 122.820 0.027 0.000 2.905 407 A HA 0.211 4.493 4.320 -0.063 0.000 0.193 407 A C 0.758 178.350 177.584 0.013 0.000 1.268 407 A CA 0.103 52.151 52.037 0.019 0.000 1.416 407 A CB 0.009 19.023 19.000 0.023 0.000 1.753 407 A HN 0.766 nan 8.150 nan 0.000 0.583 408 E N 0.946 121.154 120.200 0.013 0.000 2.401 408 E HA 0.225 4.537 4.350 -0.063 0.000 0.199 408 E C 0.533 177.140 176.600 0.010 0.000 1.023 408 E CA 1.235 57.641 56.400 0.010 0.000 0.859 408 E CB -0.188 29.518 29.700 0.010 0.000 0.780 408 E HN 0.996 nan 8.360 nan 0.000 0.523 409 A N 0.280 123.107 122.820 0.012 0.000 2.564 409 A HA 0.479 4.762 4.320 -0.063 0.000 0.291 409 A C -1.695 175.898 177.584 0.015 0.000 1.102 409 A CA -0.797 51.247 52.037 0.012 0.000 0.660 409 A CB 0.761 19.767 19.000 0.011 0.000 1.283 409 A HN 0.087 nan 8.150 nan 0.000 0.430 410 L N 1.312 122.544 121.223 0.015 0.000 2.302 410 L HA 0.622 4.924 4.340 -0.063 0.000 0.285 410 L C -0.369 176.499 176.870 -0.004 0.000 1.090 410 L CA 0.276 55.126 54.840 0.016 0.000 0.866 410 L CB -0.657 41.413 42.059 0.018 0.000 1.244 410 L HN 0.625 nan 8.230 nan 0.000 0.435 411 M N 4.530 124.123 119.600 -0.011 0.000 2.367 411 M HA 0.375 4.817 4.480 -0.063 0.000 0.339 411 M C -0.904 175.352 176.300 -0.074 0.000 1.177 411 M CA -0.637 54.642 55.300 -0.035 0.000 1.068 411 M CB 1.715 34.299 32.600 -0.026 0.000 1.602 411 M HN 0.404 nan 8.290 nan 0.000 0.457 412 L N 3.295 124.460 121.223 -0.097 0.000 2.298 412 L HA 0.547 4.850 4.340 -0.063 0.000 0.284 412 L C -1.161 175.624 176.870 -0.141 0.000 1.013 412 L CA -0.441 54.314 54.840 -0.143 0.000 0.824 412 L CB 1.436 43.397 42.059 -0.162 0.000 1.221 412 L HN 0.457 nan 8.230 nan 0.000 0.418 413 V N 6.553 126.366 119.914 -0.169 0.000 2.370 413 V HA 0.558 4.640 4.120 -0.063 0.000 0.283 413 V C 0.314 176.309 176.094 -0.165 0.000 1.023 413 V CA -0.442 61.756 62.300 -0.169 0.000 0.857 413 V CB 1.073 32.756 31.823 -0.233 0.000 0.985 413 V HN 0.879 nan 8.190 nan 0.000 0.443 414 M N 1.937 121.460 119.600 -0.129 0.000 2.755 414 M HA 0.709 5.151 4.480 -0.063 0.000 0.298 414 M C -0.539 175.715 176.300 -0.078 0.000 1.251 414 M CA -0.970 54.266 55.300 -0.108 0.000 0.817 414 M CB 1.747 34.277 32.600 -0.116 0.000 1.760 414 M HN 0.350 nan 8.290 nan 0.000 0.473 415 E N 1.328 121.490 120.200 -0.063 0.000 2.398 415 E HA 0.196 4.508 4.350 -0.063 0.000 0.263 415 E C -0.823 175.745 176.600 -0.052 0.000 1.046 415 E CA -0.352 56.019 56.400 -0.050 0.000 0.908 415 E CB 0.823 30.491 29.700 -0.054 0.000 0.963 415 E HN 0.472 nan 8.360 nan 0.000 0.431 416 M N 2.520 122.097 119.600 -0.038 0.000 2.188 416 M HA 0.211 4.653 4.480 -0.063 0.000 0.354 416 M C -0.934 175.329 176.300 -0.062 0.000 1.342 416 M CA 0.004 55.281 55.300 -0.038 0.000 1.117 416 M CB 0.534 33.124 32.600 -0.017 0.000 1.670 416 M HN 0.429 nan 8.290 nan 0.000 0.466 417 A N 4.511 127.287 122.820 -0.072 0.000 3.082 417 A HA 0.577 4.859 4.320 -0.063 0.000 0.328 417 A C 0.791 178.326 177.584 -0.081 0.000 1.089 417 A CA -0.307 51.667 52.037 -0.106 0.000 0.802 417 A CB -0.543 18.378 19.000 -0.132 0.000 1.138 417 A HN 1.036 nan 8.150 nan 0.000 0.474 418 G N 0.240 109.002 108.800 -0.063 0.000 2.776 418 G HA2 0.170 4.092 3.960 -0.063 0.000 0.209 418 G HA3 0.170 4.092 3.960 -0.063 0.000 0.209 418 G C 1.166 176.034 174.900 -0.054 0.000 1.145 418 G CA 0.996 46.068 45.100 -0.046 0.000 0.791 418 G HN 0.920 nan 8.290 nan 0.000 0.530 419 G N -0.049 108.699 108.800 -0.087 0.000 2.559 419 G HA2 0.380 4.302 3.960 -0.063 0.000 0.216 419 G HA3 0.380 4.302 3.960 -0.063 0.000 0.216 419 G C 1.025 175.876 174.900 -0.082 0.000 1.126 419 G CA 0.583 45.616 45.100 -0.111 0.000 0.778 419 G HN 1.325 nan 8.290 nan 0.000 0.543 420 G N -0.746 108.019 108.800 -0.058 0.000 2.756 420 G HA2 -0.026 3.896 3.960 -0.063 0.000 0.678 420 G HA3 -0.026 3.896 3.960 -0.063 0.000 0.678 420 G C -2.890 171.995 174.900 -0.025 0.000 1.349 420 G CA -0.569 44.513 45.100 -0.030 0.000 0.847 420 G HN 0.257 nan 8.290 nan 0.000 0.548 421 P HA 0.257 nan 4.420 nan 0.000 0.269 421 P C 1.249 178.586 177.300 0.062 0.000 1.209 421 P CA -0.510 62.610 63.100 0.033 0.000 0.776 421 P CB 0.667 32.381 31.700 0.023 0.000 0.876 422 L N 3.583 124.886 121.223 0.132 0.000 2.127 422 L HA -0.206 4.097 4.340 -0.063 0.000 0.211 422 L C 2.234 179.232 176.870 0.214 0.000 1.089 422 L CA 1.929 56.871 54.840 0.172 0.000 0.757 422 L CB -1.225 40.916 42.059 0.136 0.000 0.899 422 L HN 0.528 nan 8.230 nan 0.000 0.434 423 H N -1.267 117.864 119.070 0.102 0.000 2.470 423 H HA -0.041 4.477 4.556 -0.063 0.000 0.289 423 H C 1.756 177.139 175.328 0.092 0.000 1.033 423 H CA 1.216 57.322 56.048 0.096 0.000 1.331 423 H CB -0.297 29.532 29.762 0.111 0.000 1.414 423 H HN 0.396 nan 8.280 nan 0.000 0.545 424 K N 0.085 120.247 120.400 -0.398 0.000 2.116 424 K HA -0.045 4.238 4.320 -0.063 0.000 0.203 424 K C 1.887 178.467 176.600 -0.032 0.000 1.052 424 K CA 0.899 57.037 56.287 -0.248 0.000 0.952 424 K CB -0.142 32.195 32.500 -0.273 0.000 0.729 424 K HN 0.180 nan 8.250 nan 0.000 0.446 425 F N 1.372 121.269 119.950 -0.089 0.000 2.451 425 F HA -0.031 4.459 4.527 -0.061 0.000 0.299 425 F C 1.324 177.128 175.800 0.007 0.000 1.101 425 F CA 0.975 58.953 58.000 -0.037 0.000 1.436 425 F CB 0.139 39.117 39.000 -0.036 0.000 1.074 425 F HN -0.117 nan 8.300 nan 0.000 0.553 426 L N -0.448 120.676 121.223 -0.164 0.000 2.556 426 L HA 0.154 4.456 4.340 -0.063 0.000 0.226 426 L C 0.540 177.402 176.870 -0.012 0.000 1.089 426 L CA -0.233 54.509 54.840 -0.162 0.000 0.864 426 L CB -0.079 41.947 42.059 -0.055 0.000 1.067 426 L HN -0.300 nan 8.230 nan 0.000 0.477 427 V N 1.806 121.710 119.914 -0.016 0.000 2.584 427 V HA 0.009 4.091 4.120 -0.063 0.000 0.303 427 V C 1.551 177.627 176.094 -0.030 0.000 1.035 427 V CA 1.345 63.653 62.300 0.012 0.000 1.172 427 V CB 0.001 31.831 31.823 0.011 0.000 0.896 427 V HN 0.688 nan 8.190 nan 0.000 0.486 428 G N 4.340 113.124 108.800 -0.027 0.000 2.186 428 G HA2 -0.333 3.589 3.960 -0.063 0.000 0.266 428 G HA3 -0.333 3.589 3.960 -0.063 0.000 0.266 428 G C 0.685 175.514 174.900 -0.118 0.000 0.982 428 G CA 0.714 45.771 45.100 -0.073 0.000 0.670 428 G HN 0.738 nan 8.290 nan 0.000 0.533 429 K N -0.345 119.979 120.400 -0.127 0.000 2.437 429 K HA 0.232 4.514 4.320 -0.063 0.000 0.205 429 K C 2.014 178.460 176.600 -0.256 0.000 1.026 429 K CA 0.056 56.246 56.287 -0.162 0.000 1.153 429 K CB 0.266 32.644 32.500 -0.203 0.000 0.863 429 K HN 0.374 nan 8.250 nan 0.000 0.502 430 R N 1.561 121.739 120.500 -0.536 0.000 2.211 430 R HA -0.211 4.091 4.340 -0.063 0.000 0.240 430 R C 1.845 177.862 176.300 -0.472 0.000 1.144 430 R CA 2.098 57.581 56.100 -1.029 0.000 0.992 430 R CB 0.070 29.786 30.300 -0.973 0.000 0.869 430 R HN 0.273 nan 8.270 nan 0.000 0.462 431 E N 0.385 120.424 120.200 -0.268 0.000 2.415 431 E HA -0.036 4.276 4.350 -0.063 0.000 0.197 431 E C 1.490 178.036 176.600 -0.090 0.000 1.007 431 E CA 0.627 56.936 56.400 -0.151 0.000 0.890 431 E CB -0.147 29.483 29.700 -0.117 0.000 0.891 431 E HN 0.699 nan 8.360 nan 0.000 0.496 432 E N -0.726 119.419 120.200 -0.091 0.000 2.038 432 E HA 0.070 4.382 4.350 -0.063 0.000 0.190 432 E C 0.202 176.806 176.600 0.006 0.000 0.967 432 E CA -0.036 56.339 56.400 -0.042 0.000 0.816 432 E CB 0.279 29.940 29.700 -0.066 0.000 0.784 432 E HN 0.333 nan 8.360 nan 0.000 0.456 433 I N 4.469 125.052 120.570 0.022 0.000 2.308 433 I HA 0.159 4.291 4.170 -0.063 0.000 0.293 433 I C -2.117 174.107 176.117 0.179 0.000 1.078 433 I CA -2.359 59.008 61.300 0.111 0.000 1.292 433 I CB 0.252 38.320 38.000 0.112 0.000 1.423 433 I HN 0.094 nan 8.210 nan 0.000 0.493 434 P HA 0.012 nan 4.420 nan 0.000 0.270 434 P C 1.235 178.648 177.300 0.187 0.000 1.223 434 P CA -0.109 63.080 63.100 0.150 0.000 0.785 434 P CB 1.124 32.900 31.700 0.127 0.000 0.923 435 V N 0.115 120.137 119.914 0.179 0.000 2.407 435 V HA -0.229 3.853 4.120 -0.063 0.000 0.248 435 V C 2.391 178.569 176.094 0.139 0.000 1.055 435 V CA 2.329 64.722 62.300 0.155 0.000 1.049 435 V CB -2.379 29.520 31.823 0.127 0.000 0.662 435 V HN 0.657 nan 8.190 nan 0.000 0.455 436 S N 0.837 116.631 115.700 0.157 0.000 2.400 436 S HA -0.274 4.158 4.470 -0.063 0.000 0.232 436 S C 2.035 176.798 174.600 0.271 0.000 1.025 436 S CA 1.739 60.067 58.200 0.212 0.000 0.993 436 S CB -1.072 62.236 63.200 0.180 0.000 0.808 436 S HN 0.690 nan 8.310 nan 0.000 0.478 437 N N 1.380 120.210 118.700 0.216 0.000 2.270 437 N HA -0.015 4.687 4.740 -0.063 0.000 0.181 437 N C 1.606 177.185 175.510 0.115 0.000 1.016 437 N CA 1.230 54.403 53.050 0.204 0.000 0.870 437 N CB -0.355 38.234 38.487 0.169 0.000 0.979 437 N HN 0.390 nan 8.380 nan 0.000 0.431 438 V N 1.280 121.240 119.914 0.077 0.000 2.488 438 V HA -0.052 4.030 4.120 -0.063 0.000 0.246 438 V C 2.528 178.616 176.094 -0.009 0.000 1.046 438 V CA 1.489 63.787 62.300 -0.003 0.000 1.053 438 V CB -0.859 30.893 31.823 -0.118 0.000 0.679 438 V HN 0.323 nan 8.190 nan 0.000 0.458 439 A N -0.287 122.559 122.820 0.043 0.000 1.908 439 A HA -0.297 3.986 4.320 -0.063 0.000 0.218 439 A C 2.269 179.768 177.584 -0.141 0.000 1.181 439 A CA 2.114 54.182 52.037 0.053 0.000 0.627 439 A CB -0.544 18.586 19.000 0.217 0.000 0.818 439 A HN 0.607 nan 8.150 nan 0.000 0.445 440 E N -0.209 119.822 120.200 -0.283 0.000 2.085 440 E HA -0.201 4.111 4.350 -0.063 0.000 0.194 440 E C 1.951 178.362 176.600 -0.315 0.000 0.994 440 E CA 1.373 57.329 56.400 -0.740 0.000 0.801 440 E CB -0.206 29.358 29.700 -0.228 0.000 0.743 440 E HN 0.666 nan 8.360 nan 0.000 0.453 441 L N 0.402 121.556 121.223 -0.116 0.000 2.027 441 L HA -0.175 4.127 4.340 -0.063 0.000 0.206 441 L C 2.636 179.485 176.870 -0.034 0.000 1.074 441 L CA 0.734 55.545 54.840 -0.048 0.000 0.745 441 L CB -0.383 41.671 42.059 -0.008 0.000 0.898 441 L HN 0.226 nan 8.230 nan 0.000 0.433 442 L N -0.845 120.368 121.223 -0.017 0.000 2.127 442 L HA -0.283 4.019 4.340 -0.063 0.000 0.211 442 L C 2.690 179.656 176.870 0.160 0.000 1.089 442 L CA 1.285 56.163 54.840 0.063 0.000 0.757 442 L CB -0.793 41.279 42.059 0.022 0.000 0.899 442 L HN 0.439 nan 8.230 nan 0.000 0.434 443 H N 0.201 119.217 119.070 -0.089 0.000 2.357 443 H HA -0.147 4.371 4.556 -0.064 0.000 0.301 443 H C 2.128 177.348 175.328 -0.179 0.000 1.082 443 H CA 1.430 57.403 56.048 -0.125 0.000 1.342 443 H CB 0.293 29.889 29.762 -0.276 0.000 1.389 443 H HN 0.449 nan 8.280 nan 0.000 0.511 444 Q N 0.242 119.787 119.800 -0.425 0.000 2.170 444 Q HA -0.094 4.208 4.340 -0.063 0.000 0.203 444 Q C 2.548 178.359 176.000 -0.315 0.000 0.976 444 Q CA 1.398 56.834 55.803 -0.612 0.000 0.858 444 Q CB 0.184 28.746 28.738 -0.293 0.000 0.907 444 Q HN 0.322 nan 8.270 nan 0.000 0.433 445 V N 1.053 120.925 119.914 -0.070 0.000 2.626 445 V HA -0.219 3.863 4.120 -0.063 0.000 0.252 445 V C 2.292 178.396 176.094 0.017 0.000 1.067 445 V CA 1.925 64.269 62.300 0.072 0.000 1.081 445 V CB -0.562 31.404 31.823 0.237 0.000 0.686 445 V HN 0.439 nan 8.190 nan 0.000 0.468 446 S N -1.010 114.660 115.700 -0.051 0.000 2.470 446 S HA 0.007 4.439 4.470 -0.063 0.000 0.225 446 S C 1.867 176.336 174.600 -0.219 0.000 1.006 446 S CA 0.697 58.768 58.200 -0.216 0.000 0.934 446 S CB -0.285 62.813 63.200 -0.169 0.000 0.778 446 S HN 0.488 nan 8.310 nan 0.000 0.517 447 M N 1.561 120.987 119.600 -0.290 0.000 2.175 447 M HA 0.048 4.490 4.480 -0.063 0.000 0.264 447 M C 2.488 178.734 176.300 -0.089 0.000 1.063 447 M CA 1.570 56.725 55.300 -0.241 0.000 1.119 447 M CB -0.775 31.526 32.600 -0.500 0.000 1.377 447 M HN 0.576 nan 8.290 nan 0.000 0.415 448 G N -0.182 108.567 108.800 -0.085 0.000 2.403 448 G HA2 -0.135 3.787 3.960 -0.063 0.000 0.216 448 G HA3 -0.135 3.787 3.960 -0.063 0.000 0.216 448 G C 1.458 176.286 174.900 -0.120 0.000 1.154 448 G CA 0.344 45.412 45.100 -0.054 0.000 0.784 448 G HN 0.200 nan 8.290 nan 0.000 0.538 449 M N 0.724 120.153 119.600 -0.284 0.000 2.175 449 M HA 0.066 4.508 4.480 -0.063 0.000 0.264 449 M C 2.258 178.265 176.300 -0.488 0.000 1.063 449 M CA 1.041 55.983 55.300 -0.597 0.000 1.119 449 M CB -0.844 30.963 32.600 -1.323 0.000 1.377 449 M HN 0.331 nan 8.290 nan 0.000 0.415 450 K N -0.606 119.645 120.400 -0.249 0.000 2.148 450 K HA -0.217 4.066 4.320 -0.063 0.000 0.204 450 K C 2.140 178.742 176.600 0.004 0.000 1.050 450 K CA 1.182 57.456 56.287 -0.021 0.000 0.942 450 K CB -0.271 32.255 32.500 0.043 0.000 0.724 450 K HN 0.251 nan 8.250 nan 0.000 0.446 451 Y N 1.147 121.382 120.300 -0.109 0.000 2.089 451 Y HA -0.223 4.291 4.550 -0.061 0.000 0.282 451 Y C 1.825 177.667 175.900 -0.097 0.000 1.139 451 Y CA 1.416 59.460 58.100 -0.093 0.000 1.123 451 Y CB -0.416 37.971 38.460 -0.122 0.000 0.980 451 Y HN 0.000 nan 8.280 nan 0.000 0.493 452 L N 1.123 122.302 121.223 -0.073 0.000 2.127 452 L HA -0.211 4.092 4.340 -0.063 0.000 0.211 452 L C 2.521 179.360 176.870 -0.053 0.000 1.089 452 L CA 2.178 56.942 54.840 -0.126 0.000 0.757 452 L CB -0.928 41.080 42.059 -0.086 0.000 0.899 452 L HN 0.493 nan 8.230 nan 0.000 0.434 453 E N -0.176 120.007 120.200 -0.029 0.000 2.076 453 E HA -0.214 4.099 4.350 -0.063 0.000 0.190 453 E C 1.799 178.407 176.600 0.012 0.000 0.979 453 E CA 1.081 57.521 56.400 0.066 0.000 0.807 453 E CB 0.039 29.844 29.700 0.174 0.000 0.761 453 E HN 0.725 nan 8.360 nan 0.000 0.454 454 E N 0.065 120.230 120.200 -0.059 0.000 2.347 454 E HA -0.131 4.181 4.350 -0.063 0.000 0.196 454 E C 1.524 178.048 176.600 -0.128 0.000 1.008 454 E CA 0.572 56.926 56.400 -0.076 0.000 0.852 454 E CB -0.007 29.643 29.700 -0.083 0.000 0.783 454 E HN -0.079 nan 8.360 nan 0.000 0.505 455 K N 1.057 121.333 120.400 -0.208 0.000 2.437 455 K HA 0.094 4.376 4.320 -0.063 0.000 0.198 455 K C -0.605 175.989 176.600 -0.010 0.000 1.024 455 K CA -0.062 56.111 56.287 -0.190 0.000 1.148 455 K CB -0.434 31.834 32.500 -0.386 0.000 0.860 455 K HN 0.154 nan 8.250 nan 0.000 0.515 456 N N -0.090 118.620 118.700 0.017 0.000 2.716 456 N HA -0.261 4.441 4.740 -0.063 0.000 0.250 456 N C -1.168 174.405 175.510 0.104 0.000 1.033 456 N CA 0.574 53.657 53.050 0.055 0.000 0.727 456 N CB -1.202 37.300 38.487 0.026 0.000 0.950 456 N HN 0.196 nan 8.380 nan 0.000 0.541 457 F N 0.389 120.333 119.950 -0.010 0.000 2.434 457 F HA 0.456 4.946 4.527 -0.061 0.000 0.355 457 F C 0.057 175.898 175.800 0.069 0.000 1.115 457 F CA -0.931 57.082 58.000 0.022 0.000 1.010 457 F CB 0.829 39.833 39.000 0.007 0.000 1.234 457 F HN -0.229 nan 8.300 nan 0.000 0.439 458 V N 6.031 125.985 119.914 0.067 0.000 2.775 458 V HA -0.004 4.078 4.120 -0.063 0.000 0.299 458 V C 1.012 177.316 176.094 0.349 0.000 1.062 458 V CA -0.024 62.403 62.300 0.212 0.000 1.063 458 V CB 1.106 33.015 31.823 0.142 0.000 0.994 458 V HN 0.797 nan 8.190 nan 0.000 0.483 459 H N 3.815 123.091 119.070 0.344 0.000 2.320 459 H HA 0.111 4.629 4.556 -0.063 0.000 0.309 459 H C 1.714 177.243 175.328 0.335 0.000 1.057 459 H CA 1.829 58.105 56.048 0.380 0.000 1.374 459 H CB 0.330 30.288 29.762 0.326 0.000 1.421 459 H HN 0.712 nan 8.280 nan 0.000 0.532 460 R N -1.528 119.368 120.500 0.659 0.000 3.590 460 R HA -0.183 4.119 4.340 -0.063 0.000 0.463 460 R C -0.118 176.572 176.300 0.651 0.000 0.657 460 R CA 1.390 57.883 56.100 0.655 0.000 1.512 460 R CB -1.448 29.089 30.300 0.395 0.000 2.154 460 R HN 0.322 nan 8.270 nan 0.000 0.409 461 N N 0.263 119.301 118.700 0.564 0.000 2.377 461 N HA 0.170 4.872 4.740 -0.063 0.000 0.259 461 N C -1.045 174.278 175.510 -0.312 0.000 1.332 461 N CA -0.344 52.825 53.050 0.197 0.000 0.877 461 N CB 0.765 39.482 38.487 0.384 0.000 1.299 461 N HN 0.037 nan 8.380 nan 0.000 0.501 462 L N 1.666 122.495 121.223 -0.657 0.000 2.559 462 L HA 0.453 4.755 4.340 -0.063 0.000 0.274 462 L C -0.008 176.798 176.870 -0.108 0.000 1.205 462 L CA 0.310 54.889 54.840 -0.434 0.000 0.907 462 L CB -0.256 41.752 42.059 -0.084 0.000 1.153 462 L HN 0.290 nan 8.230 nan 0.000 0.490 463 A N 3.781 126.526 122.820 -0.126 0.000 2.569 463 A HA 0.648 4.930 4.320 -0.063 0.000 0.292 463 A C 0.407 177.916 177.584 -0.125 0.000 1.032 463 A CA -0.191 51.680 52.037 -0.275 0.000 0.669 463 A CB -0.045 18.369 19.000 -0.976 0.000 1.290 463 A HN 1.148 nan 8.150 nan 0.000 0.422 464 A N 1.146 123.939 122.820 -0.045 0.000 1.873 464 A HA -0.185 4.097 4.320 -0.063 0.000 0.218 464 A C 1.996 179.625 177.584 0.075 0.000 1.193 464 A CA 2.432 54.506 52.037 0.061 0.000 0.629 464 A CB -0.812 18.268 19.000 0.132 0.000 0.826 464 A HN 1.503 nan 8.150 nan 0.000 0.447 465 R N -0.745 119.680 120.500 -0.125 0.000 2.226 465 R HA -0.149 4.153 4.340 -0.063 0.000 0.246 465 R C 0.643 176.975 176.300 0.053 0.000 1.161 465 R CA 1.887 58.014 56.100 0.045 0.000 0.997 465 R CB -0.561 29.649 30.300 -0.150 0.000 0.870 465 R HN 0.416 nan 8.270 nan 0.000 0.465 466 N N 0.269 118.972 118.700 0.005 0.000 2.230 466 N HA 0.113 4.815 4.740 -0.063 0.000 0.202 466 N C -0.970 174.597 175.510 0.095 0.000 1.119 466 N CA 0.089 53.179 53.050 0.067 0.000 0.851 466 N CB 1.221 39.773 38.487 0.108 0.000 0.990 466 N HN -0.022 nan 8.380 nan 0.000 0.497 467 V N 2.587 122.549 119.914 0.081 0.000 2.333 467 V HA 0.338 4.421 4.120 -0.063 0.000 0.274 467 V C 0.131 176.248 176.094 0.038 0.000 1.028 467 V CA -0.518 61.824 62.300 0.069 0.000 0.851 467 V CB 1.279 33.146 31.823 0.074 0.000 1.000 467 V HN 0.023 nan 8.190 nan 0.000 0.456 468 L N 6.003 127.225 121.223 -0.001 0.000 2.322 468 L HA 0.578 4.880 4.340 -0.063 0.000 0.279 468 L C -0.398 176.400 176.870 -0.120 0.000 1.036 468 L CA -0.550 54.261 54.840 -0.049 0.000 0.807 468 L CB 1.602 43.631 42.059 -0.051 0.000 1.226 468 L HN 0.391 nan 8.230 nan 0.000 0.433 469 L N 2.960 124.093 121.223 -0.149 0.000 2.289 469 L HA 0.297 4.599 4.340 -0.063 0.000 0.285 469 L C 0.875 177.607 176.870 -0.229 0.000 1.049 469 L CA -0.456 54.251 54.840 -0.222 0.000 0.804 469 L CB 1.970 43.834 42.059 -0.324 0.000 1.195 469 L HN 0.459 nan 8.230 nan 0.000 0.428 470 V N 2.445 122.195 119.914 -0.273 0.000 2.500 470 V HA -0.023 4.059 4.120 -0.063 0.000 0.243 470 V C 0.705 176.738 176.094 -0.101 0.000 1.039 470 V CA 1.253 63.432 62.300 -0.202 0.000 1.053 470 V CB -0.445 31.219 31.823 -0.265 0.000 0.695 470 V HN 1.056 nan 8.190 nan 0.000 0.463 471 N N -1.772 116.877 118.700 -0.084 0.000 3.243 471 N HA 0.258 4.960 4.740 -0.063 0.000 0.280 471 N C 0.561 175.955 175.510 -0.195 0.000 1.545 471 N CA -0.888 52.109 53.050 -0.088 0.000 0.854 471 N CB 1.141 39.645 38.487 0.029 0.000 1.612 471 N HN -0.276 nan 8.380 nan 0.000 0.577 472 R N -0.541 119.835 120.500 -0.205 0.000 2.133 472 R HA -0.150 4.152 4.340 -0.063 0.000 0.247 472 R C 0.213 176.235 176.300 -0.463 0.000 1.151 472 R CA 1.855 57.733 56.100 -0.369 0.000 0.971 472 R CB -0.478 29.632 30.300 -0.317 0.000 0.866 472 R HN 0.577 nan 8.270 nan 0.000 0.447 473 H N -2.795 116.280 119.070 0.008 0.000 2.467 473 H HA 0.163 4.681 4.556 -0.063 0.000 0.275 473 H C -1.261 174.133 175.328 0.110 0.000 1.131 473 H CA -0.210 55.863 56.048 0.041 0.000 0.989 473 H CB 0.410 30.189 29.762 0.028 0.000 1.696 473 H HN 0.026 nan 8.280 nan 0.000 0.574 474 Y N 1.527 121.822 120.300 -0.008 0.000 2.301 474 Y HA 0.639 5.153 4.550 -0.061 0.000 0.325 474 Y C -1.467 174.430 175.900 -0.005 0.000 1.103 474 Y CA -1.987 56.129 58.100 0.027 0.000 1.182 474 Y CB 0.445 38.906 38.460 0.000 0.000 1.139 474 Y HN 0.174 nan 8.280 nan 0.000 0.443 475 A N 5.853 128.789 122.820 0.194 0.000 2.340 475 A HA 0.875 5.157 4.320 -0.063 0.000 0.331 475 A C -1.045 176.510 177.584 -0.047 0.000 1.140 475 A CA -0.842 51.184 52.037 -0.018 0.000 0.801 475 A CB 1.280 20.296 19.000 0.027 0.000 1.234 475 A HN 0.652 nan 8.150 nan 0.000 0.469 476 K N 1.107 121.427 120.400 -0.134 0.000 2.375 476 K HA 0.601 4.883 4.320 -0.063 0.000 0.249 476 K C -1.266 175.328 176.600 -0.010 0.000 0.942 476 K CA -0.445 55.779 56.287 -0.104 0.000 0.806 476 K CB 2.224 34.593 32.500 -0.218 0.000 1.227 476 K HN 0.667 nan 8.250 nan 0.000 0.430 477 I N 1.879 122.465 120.570 0.027 0.000 2.396 477 I HA 0.174 4.306 4.170 -0.063 0.000 0.292 477 I C 0.494 176.733 176.117 0.203 0.000 0.999 477 I CA -0.094 61.273 61.300 0.112 0.000 1.310 477 I CB 1.527 39.587 38.000 0.100 0.000 1.404 477 I HN 0.666 nan 8.210 nan 0.000 0.496 478 S N 2.284 118.141 115.700 0.262 0.000 2.745 478 S HA 0.436 4.868 4.470 -0.063 0.000 0.306 478 S C -0.484 174.227 174.600 0.185 0.000 1.137 478 S CA -0.764 57.578 58.200 0.235 0.000 0.900 478 S CB 1.611 64.858 63.200 0.078 0.000 1.176 478 S HN 0.671 nan 8.310 nan 0.000 0.520 479 D N 0.291 120.623 120.400 -0.113 0.000 2.692 479 D HA -0.160 4.443 4.640 -0.063 0.000 0.233 479 D C -0.435 175.692 176.300 -0.287 0.000 1.172 479 D CA 1.115 54.967 54.000 -0.247 0.000 0.636 479 D CB -1.943 38.812 40.800 -0.075 0.000 1.028 479 D HN 0.604 nan 8.370 nan 0.000 0.419 480 F N -1.796 117.940 119.950 -0.357 0.000 2.451 480 F HA 0.594 5.083 4.527 -0.064 0.000 0.356 480 F C 1.419 177.189 175.800 -0.050 0.000 1.178 480 F CA -0.175 57.487 58.000 -0.563 0.000 1.210 480 F CB 0.813 39.496 39.000 -0.527 0.000 1.504 480 F HN 0.048 nan 8.300 nan 0.000 0.598 481 G N 2.921 111.726 108.800 0.009 0.000 3.465 481 G HA2 -0.252 3.670 3.960 -0.063 0.000 0.196 481 G HA3 -0.252 3.670 3.960 -0.063 0.000 0.196 481 G C 0.634 175.469 174.900 -0.108 0.000 1.170 481 G CA -0.059 45.091 45.100 0.082 0.000 0.887 481 G HN 0.664 nan 8.290 nan 0.000 0.444 482 L N 1.085 122.142 121.223 -0.277 0.000 2.351 482 L HA 0.393 4.695 4.340 -0.063 0.000 0.220 482 L C 2.689 179.333 176.870 -0.376 0.000 1.127 482 L CA 2.820 57.392 54.840 -0.448 0.000 0.786 482 L CB -1.708 39.886 42.059 -0.774 0.000 0.914 482 L HN 0.608 nan 8.230 nan 0.000 0.443 483 S N 1.220 116.853 115.700 -0.112 0.000 2.359 483 S HA -0.091 4.341 4.470 -0.063 0.000 0.222 483 S C 1.795 176.479 174.600 0.139 0.000 1.038 483 S CA 2.233 60.561 58.200 0.212 0.000 1.051 483 S CB -0.883 62.461 63.200 0.241 0.000 0.944 483 S HN 0.639 nan 8.310 nan 0.000 0.433 484 K N 0.900 121.293 120.400 -0.013 0.000 2.278 484 K HA 0.765 5.047 4.320 -0.063 0.000 0.237 484 K C 0.690 177.260 176.600 -0.050 0.000 1.229 484 K CA 0.425 56.664 56.287 -0.080 0.000 1.155 484 K CB -0.721 31.674 32.500 -0.174 0.000 1.590 484 K HN 0.851 nan 8.250 nan 0.000 0.290 485 A N -0.044 122.787 122.820 0.020 0.000 1.933 485 A HA 0.729 5.011 4.320 -0.063 0.000 0.198 485 A C 0.958 178.570 177.584 0.046 0.000 1.617 485 A CA 1.325 53.375 52.037 0.021 0.000 1.039 485 A CB 0.017 19.036 19.000 0.033 0.000 1.066 485 A HN 1.613 nan 8.150 nan 0.000 0.484 486 L N -2.715 118.562 121.223 0.090 0.000 2.786 486 L HA 0.884 5.186 4.340 -0.063 0.000 0.259 486 L C 0.260 177.155 176.870 0.042 0.000 1.099 486 L CA -0.230 54.643 54.840 0.055 0.000 0.995 486 L CB 0.388 42.484 42.059 0.062 0.000 1.580 486 L HN 1.684 nan 8.230 nan 0.000 0.373 503 L N 2.219 123.594 121.223 0.253 0.000 2.745 503 L HA 0.197 4.499 4.340 -0.063 0.000 0.296 503 L C 0.678 177.710 176.870 0.270 0.000 1.362 503 L CA -0.184 54.803 54.840 0.245 0.000 0.724 503 L CB 0.981 43.126 42.059 0.143 0.000 1.069 503 L HN 0.337 nan 8.230 nan 0.000 0.535 504 K N -0.929 119.669 120.400 0.331 0.000 2.504 504 K HA 0.093 4.375 4.320 -0.063 0.000 0.199 504 K C 1.173 177.807 176.600 0.057 0.000 1.028 504 K CA 0.065 56.398 56.287 0.078 0.000 1.164 504 K CB 0.340 32.807 32.500 -0.055 0.000 0.877 504 K HN 0.406 nan 8.250 nan 0.000 0.508 505 W N 0.288 121.622 121.300 0.057 0.000 2.942 505 W HA 0.091 4.713 4.660 -0.063 0.000 0.263 505 W C -0.019 176.644 176.519 0.240 0.000 1.296 505 W CA -0.178 57.251 57.345 0.139 0.000 1.504 505 W CB 0.199 29.654 29.460 -0.009 0.000 1.096 505 W HN 0.010 nan 8.180 nan 0.000 0.639 506 Y N 1.180 121.685 120.300 0.343 0.000 2.480 506 Y HA 0.248 4.761 4.550 -0.063 0.000 0.338 506 Y C 0.948 176.686 175.900 -0.270 0.000 1.220 506 Y CA -0.873 57.286 58.100 0.098 0.000 1.430 506 Y CB -0.053 38.431 38.460 0.039 0.000 1.311 506 Y HN -0.241 nan 8.280 nan 0.000 0.575 507 A N 5.047 127.645 122.820 -0.369 0.000 2.313 507 A HA 0.316 4.598 4.320 -0.063 0.000 0.261 507 A C -1.559 175.539 177.584 -0.811 0.000 1.090 507 A CA -1.314 49.997 52.037 -1.209 0.000 0.807 507 A CB -0.073 18.504 19.000 -0.705 0.000 1.055 507 A HN 0.610 nan 8.150 nan 0.000 0.492 508 P HA -0.208 nan 4.420 nan 0.000 0.216 508 P C 1.221 178.292 177.300 -0.381 0.000 1.153 508 P CA 1.722 64.496 63.100 -0.543 0.000 0.858 508 P CB 0.113 31.445 31.700 -0.614 0.000 0.789 509 E N -0.871 119.138 120.200 -0.319 0.000 2.418 509 E HA -0.105 4.207 4.350 -0.063 0.000 0.197 509 E C 1.421 177.829 176.600 -0.319 0.000 1.026 509 E CA 0.840 57.177 56.400 -0.104 0.000 0.862 509 E CB -1.407 28.276 29.700 -0.028 0.000 0.799 509 E HN 0.250 nan 8.360 nan 0.000 0.518 510 C N 0.810 119.803 119.300 -0.513 0.000 2.457 510 C HA 0.107 4.529 4.460 -0.063 0.000 0.278 510 C C 2.656 177.362 174.990 -0.473 0.000 1.309 510 C CA 0.252 58.799 59.018 -0.785 0.000 1.735 510 C CB -0.740 26.436 27.740 -0.940 0.000 1.992 510 C HN 0.412 nan 8.230 nan 0.000 0.493 511 I N 1.139 121.495 120.570 -0.357 0.000 2.852 511 I HA -0.038 4.094 4.170 -0.063 0.000 0.264 511 I C 2.026 177.963 176.117 -0.300 0.000 1.179 511 I CA 0.964 62.113 61.300 -0.251 0.000 1.480 511 I CB -0.543 37.349 38.000 -0.180 0.000 1.111 511 I HN 0.340 nan 8.210 nan 0.000 0.441 512 N N 0.857 119.287 118.700 -0.450 0.000 2.368 512 N HA 0.039 4.741 4.740 -0.063 0.000 0.176 512 N C 0.774 175.646 175.510 -1.063 0.000 1.021 512 N CA 1.222 53.770 53.050 -0.837 0.000 0.888 512 N CB 0.307 38.084 38.487 -1.183 0.000 0.995 512 N HN 0.338 nan 8.380 nan 0.000 0.437 513 F N -0.809 119.061 119.950 -0.132 0.000 2.901 513 F HA 0.427 4.916 4.527 -0.063 0.000 0.329 513 F C 0.069 175.799 175.800 -0.116 0.000 1.185 513 F CA -0.639 57.297 58.000 -0.107 0.000 1.114 513 F CB 0.362 39.300 39.000 -0.103 0.000 1.199 513 F HN -0.354 nan 8.300 nan 0.000 0.513 514 R N 1.317 121.815 120.500 -0.002 0.000 3.525 514 R HA -0.226 4.076 4.340 -0.063 0.000 0.276 514 R C -0.178 176.175 176.300 0.090 0.000 1.116 514 R CA 0.286 56.441 56.100 0.092 0.000 0.745 514 R CB -1.578 28.786 30.300 0.107 0.000 1.185 514 R HN 0.443 nan 8.270 nan 0.000 0.454 515 K N 0.727 121.016 120.400 -0.185 0.000 2.265 515 K HA 0.445 4.727 4.320 -0.063 0.000 0.267 515 K C -0.982 175.299 176.600 -0.531 0.000 0.994 515 K CA -0.451 55.680 56.287 -0.261 0.000 0.860 515 K CB 0.562 32.804 32.500 -0.431 0.000 1.099 515 K HN -0.050 nan 8.250 nan 0.000 0.448 516 F N 2.000 121.853 119.950 -0.162 0.000 2.518 516 F HA 0.363 4.852 4.527 -0.063 0.000 0.323 516 F C 0.076 175.827 175.800 -0.082 0.000 1.129 516 F CA -0.356 57.586 58.000 -0.098 0.000 0.920 516 F CB 2.149 41.116 39.000 -0.055 0.000 1.160 516 F HN 0.585 nan 8.300 nan 0.000 0.440 517 S N 0.058 115.799 115.700 0.068 0.000 2.643 517 S HA 0.374 4.807 4.470 -0.063 0.000 0.270 517 S C 0.183 174.878 174.600 0.158 0.000 1.166 517 S CA -0.652 57.589 58.200 0.069 0.000 0.815 517 S CB 1.336 64.511 63.200 -0.042 0.000 1.139 517 S HN 0.286 nan 8.310 nan 0.000 0.472 518 S N 0.729 116.538 115.700 0.183 0.000 2.400 518 S HA -0.076 4.356 4.470 -0.063 0.000 0.232 518 S C 1.874 176.621 174.600 0.244 0.000 1.025 518 S CA 0.873 59.250 58.200 0.295 0.000 0.993 518 S CB -0.407 62.963 63.200 0.285 0.000 0.808 518 S HN 0.541 nan 8.310 nan 0.000 0.478 519 R N 1.127 121.711 120.500 0.140 0.000 2.115 519 R HA 0.066 4.368 4.340 -0.063 0.000 0.230 519 R C 2.660 179.058 176.300 0.164 0.000 1.111 519 R CA 1.094 57.266 56.100 0.120 0.000 0.976 519 R CB -1.303 29.096 30.300 0.165 0.000 0.870 519 R HN 0.486 nan 8.270 nan 0.000 0.445 520 S N 1.056 116.830 115.700 0.123 0.000 2.383 520 S HA -0.122 4.310 4.470 -0.063 0.000 0.227 520 S C 1.335 176.114 174.600 0.298 0.000 1.026 520 S CA 1.276 59.544 58.200 0.113 0.000 0.981 520 S CB -0.005 63.173 63.200 -0.038 0.000 0.818 520 S HN 0.191 nan 8.310 nan 0.000 0.472 521 D N 0.876 121.500 120.400 0.373 0.000 2.149 521 D HA -0.015 4.587 4.640 -0.063 0.000 0.201 521 D C 2.082 178.723 176.300 0.568 0.000 0.972 521 D CA 1.014 55.324 54.000 0.517 0.000 0.835 521 D CB -0.460 40.715 40.800 0.625 0.000 0.966 521 D HN 0.312 nan 8.370 nan 0.000 0.476 522 V N 1.269 121.350 119.914 0.279 0.000 2.546 522 V HA -0.213 3.869 4.120 -0.063 0.000 0.254 522 V C 2.070 178.321 176.094 0.261 0.000 1.076 522 V CA 1.165 63.400 62.300 -0.108 0.000 1.087 522 V CB -0.437 31.131 31.823 -0.426 0.000 0.674 522 V HN 0.407 nan 8.190 nan 0.000 0.470 523 W N 0.865 122.303 121.300 0.230 0.000 2.443 523 W HA -0.105 4.517 4.660 -0.063 0.000 0.296 523 W C 2.383 179.162 176.519 0.434 0.000 1.202 523 W CA 1.564 59.115 57.345 0.343 0.000 1.312 523 W CB -0.326 29.305 29.460 0.286 0.000 1.120 523 W HN 0.341 nan 8.180 nan 0.000 0.536 524 S N 0.101 116.229 115.700 0.713 0.000 2.402 524 S HA -0.241 4.191 4.470 -0.063 0.000 0.229 524 S C 1.470 176.389 174.600 0.532 0.000 1.021 524 S CA 1.436 60.019 58.200 0.637 0.000 0.974 524 S CB -0.936 62.587 63.200 0.538 0.000 0.800 524 S HN 0.399 nan 8.310 nan 0.000 0.484 525 Y N 2.541 123.074 120.300 0.389 0.000 2.242 525 Y HA -0.012 4.499 4.550 -0.064 0.000 0.291 525 Y C 2.333 178.352 175.900 0.198 0.000 1.137 525 Y CA 1.059 59.349 58.100 0.317 0.000 1.181 525 Y CB -0.883 37.828 38.460 0.418 0.000 0.989 525 Y HN 0.218 nan 8.280 nan 0.000 0.527 526 G N -0.369 108.559 108.800 0.212 0.000 2.446 526 G HA2 -0.255 3.667 3.960 -0.063 0.000 0.217 526 G HA3 -0.255 3.667 3.960 -0.063 0.000 0.217 526 G C 1.647 176.668 174.900 0.201 0.000 1.168 526 G CA 1.632 46.661 45.100 -0.118 0.000 0.771 526 G HN 0.345 nan 8.290 nan 0.000 0.551 527 V N 0.873 121.047 119.914 0.433 0.000 2.343 527 V HA -0.180 3.902 4.120 -0.063 0.000 0.247 527 V C 3.103 179.364 176.094 0.278 0.000 1.051 527 V CA 2.319 64.787 62.300 0.280 0.000 1.036 527 V CB -1.172 30.586 31.823 -0.108 0.000 0.654 527 V HN 0.369 nan 8.190 nan 0.000 0.451 528 T N 0.018 114.747 114.554 0.292 0.000 2.720 528 T HA -0.232 4.081 4.350 -0.063 0.000 0.268 528 T C 1.924 176.656 174.700 0.053 0.000 1.037 528 T CA 1.963 64.204 62.100 0.235 0.000 1.144 528 T CB -0.328 68.615 68.868 0.124 0.000 0.864 528 T HN 0.315 nan 8.240 nan 0.000 0.444 529 M N -0.719 118.802 119.600 -0.131 0.000 2.073 529 M HA -0.164 4.278 4.480 -0.063 0.000 0.258 529 M C 2.189 178.495 176.300 0.010 0.000 1.070 529 M CA 1.926 57.126 55.300 -0.167 0.000 1.103 529 M CB -0.478 31.977 32.600 -0.241 0.000 1.321 529 M HN 0.387 nan 8.290 nan 0.000 0.405 530 W N 1.492 122.780 121.300 -0.020 0.000 2.317 530 W HA -0.233 4.389 4.660 -0.063 0.000 0.318 530 W C 2.236 178.763 176.519 0.013 0.000 1.227 530 W CA 2.025 59.397 57.345 0.044 0.000 1.269 530 W CB -0.300 29.245 29.460 0.141 0.000 1.155 530 W HN 0.221 nan 8.180 nan 0.000 0.484 531 E N -0.456 119.969 120.200 0.374 0.000 2.086 531 E HA -0.318 3.994 4.350 -0.063 0.000 0.200 531 E C 2.172 178.778 176.600 0.010 0.000 1.012 531 E CA 1.661 58.219 56.400 0.263 0.000 0.812 531 E CB -0.552 29.358 29.700 0.349 0.000 0.743 531 E HN 0.373 nan 8.360 nan 0.000 0.453 532 A N 0.873 123.669 122.820 -0.040 0.000 1.854 532 A HA -0.093 4.189 4.320 -0.063 0.000 0.214 532 A C 2.178 179.538 177.584 -0.374 0.000 1.192 532 A CA 0.763 52.699 52.037 -0.169 0.000 0.611 532 A CB -0.650 18.275 19.000 -0.125 0.000 0.832 532 A HN 0.139 nan 8.150 nan 0.000 0.442 533 L N 0.816 121.851 121.223 -0.314 0.000 2.187 533 L HA -0.149 4.153 4.340 -0.063 0.000 0.213 533 L C 2.121 178.786 176.870 -0.341 0.000 1.100 533 L CA 1.463 56.102 54.840 -0.334 0.000 0.765 533 L CB -0.319 41.613 42.059 -0.213 0.000 0.904 533 L HN 0.579 nan 8.230 nan 0.000 0.437 534 S N -2.460 112.965 115.700 -0.459 0.000 2.622 534 S HA 0.072 4.504 4.470 -0.063 0.000 0.236 534 S C 0.120 174.665 174.600 -0.090 0.000 0.956 534 S CA -0.630 57.334 58.200 -0.393 0.000 0.971 534 S CB -0.568 62.036 63.200 -0.992 0.000 0.782 534 S HN 0.364 nan 8.310 nan 0.000 0.468 535 Y N 1.260 121.452 120.300 -0.181 0.000 2.951 535 Y HA -0.166 4.346 4.550 -0.063 0.000 0.173 535 Y C 1.358 177.226 175.900 -0.053 0.000 1.593 535 Y CA 0.748 58.787 58.100 -0.102 0.000 0.902 535 Y CB -1.839 36.557 38.460 -0.107 0.000 1.452 535 Y HN 0.757 nan 8.280 nan 0.000 0.358 536 G N 1.279 110.120 108.800 0.067 0.000 2.198 536 G HA2 -0.351 3.571 3.960 -0.063 0.000 0.260 536 G HA3 -0.351 3.571 3.960 -0.063 0.000 0.260 536 G C -0.012 174.988 174.900 0.166 0.000 1.025 536 G CA 0.287 45.480 45.100 0.155 0.000 0.769 536 G HN 0.646 nan 8.290 nan 0.000 0.507 537 Q N -0.505 119.368 119.800 0.122 0.000 2.261 537 Q HA 0.523 4.825 4.340 -0.063 0.000 0.252 537 Q C 0.273 176.484 176.000 0.351 0.000 0.915 537 Q CA -0.687 55.228 55.803 0.187 0.000 0.915 537 Q CB 0.549 29.343 28.738 0.093 0.000 1.204 537 Q HN 0.144 nan 8.270 nan 0.000 0.421 538 K N 4.097 124.665 120.400 0.280 0.000 2.412 538 K HA 0.159 4.441 4.320 -0.063 0.000 0.281 538 K C -2.465 174.218 176.600 0.140 0.000 1.027 538 K CA -1.347 55.082 56.287 0.236 0.000 0.989 538 K CB 0.288 32.889 32.500 0.169 0.000 0.935 538 K HN 0.334 nan 8.250 nan 0.000 0.475 539 P HA -0.002 nan 4.420 nan 0.000 0.267 539 P C -1.065 175.973 177.300 -0.438 0.000 1.205 539 P CA -0.010 62.716 63.100 -0.623 0.000 0.765 539 P CB 0.158 31.343 31.700 -0.858 0.000 0.828 540 Y N -0.734 119.236 120.300 -0.551 0.000 2.988 540 Y HA -0.308 4.204 4.550 -0.063 0.000 0.193 540 Y C 1.862 177.609 175.900 -0.254 0.000 1.388 540 Y CA 0.729 58.568 58.100 -0.435 0.000 0.904 540 Y CB -2.516 35.687 38.460 -0.430 0.000 1.297 540 Y HN 0.444 nan 8.280 nan 0.000 0.432 541 K N 0.658 121.015 120.400 -0.072 0.000 2.001 541 K HA -0.110 4.172 4.320 -0.063 0.000 0.214 541 K C 1.731 178.321 176.600 -0.017 0.000 1.050 541 K CA 2.075 58.359 56.287 -0.006 0.000 0.934 541 K CB -0.934 31.584 32.500 0.030 0.000 0.718 541 K HN 0.725 nan 8.250 nan 0.000 0.443 542 K N 0.924 121.297 120.400 -0.045 0.000 3.277 542 K HA 0.523 4.805 4.320 -0.063 0.000 0.291 542 K C 0.415 176.971 176.600 -0.073 0.000 0.994 542 K CA 0.809 57.066 56.287 -0.050 0.000 1.147 542 K CB -1.051 31.416 32.500 -0.056 0.000 1.185 542 K HN 0.637 nan 8.250 nan 0.000 0.422 543 M N -1.846 117.716 119.600 -0.064 0.000 3.084 543 M HA 0.457 4.899 4.480 -0.063 0.000 0.273 543 M C -0.310 175.960 176.300 -0.050 0.000 1.242 543 M CA -0.803 54.449 55.300 -0.080 0.000 0.819 543 M CB 2.107 34.616 32.600 -0.151 0.000 1.625 543 M HN 0.118 nan 8.290 nan 0.000 0.493 544 K N -0.064 120.300 120.400 -0.059 0.000 2.548 544 K HA 0.512 4.794 4.320 -0.063 0.000 0.301 544 K C 0.684 177.257 176.600 -0.044 0.000 1.874 544 K CA 0.714 56.982 56.287 -0.032 0.000 1.033 544 K CB -0.891 31.604 32.500 -0.009 0.000 3.154 544 K HN 0.760 nan 8.250 nan 0.000 0.919 545 G N 1.672 110.455 108.800 -0.028 0.000 2.226 545 G HA2 -0.045 3.877 3.960 -0.063 0.000 0.166 545 G HA3 -0.045 3.877 3.960 -0.063 0.000 0.166 545 G C -1.467 173.404 174.900 -0.049 0.000 1.629 545 G CA 0.934 46.018 45.100 -0.027 0.000 1.008 545 G HN 0.424 nan 8.290 nan 0.000 0.410 546 P HA -0.071 nan 4.420 nan 0.000 0.217 546 P C 1.569 178.838 177.300 -0.051 0.000 1.148 546 P CA 1.587 64.660 63.100 -0.045 0.000 0.834 546 P CB -0.057 31.623 31.700 -0.033 0.000 0.783 547 E N -0.762 119.406 120.200 -0.054 0.000 2.169 547 E HA -0.188 4.124 4.350 -0.063 0.000 0.202 547 E C 1.804 178.363 176.600 -0.069 0.000 1.016 547 E CA 1.335 57.702 56.400 -0.055 0.000 0.817 547 E CB -0.630 29.027 29.700 -0.071 0.000 0.736 547 E HN 0.157 nan 8.360 nan 0.000 0.462 548 V N 0.658 120.485 119.914 -0.145 0.000 2.255 548 V HA -0.252 3.830 4.120 -0.063 0.000 0.243 548 V C 2.236 178.271 176.094 -0.098 0.000 1.038 548 V CA 1.685 63.839 62.300 -0.243 0.000 1.008 548 V CB -0.427 31.114 31.823 -0.470 0.000 0.645 548 V HN 0.229 nan 8.190 nan 0.000 0.449 549 M N 0.872 120.416 119.600 -0.093 0.000 2.103 549 M HA -0.269 4.173 4.480 -0.063 0.000 0.255 549 M C 2.041 178.333 176.300 -0.014 0.000 1.074 549 M CA 2.446 57.715 55.300 -0.052 0.000 1.090 549 M CB -0.901 31.666 32.600 -0.054 0.000 1.325 549 M HN 0.340 nan 8.290 nan 0.000 0.403 550 A N -0.793 122.024 122.820 -0.004 0.000 1.841 550 A HA -0.213 4.069 4.320 -0.063 0.000 0.216 550 A C 2.098 179.704 177.584 0.036 0.000 1.199 550 A CA 1.947 53.989 52.037 0.009 0.000 0.621 550 A CB -1.557 17.454 19.000 0.018 0.000 0.835 550 A HN 0.617 nan 8.150 nan 0.000 0.445 551 F N 0.833 120.731 119.950 -0.088 0.000 2.106 551 F HA -0.290 4.199 4.527 -0.063 0.000 0.299 551 F C 1.927 177.700 175.800 -0.045 0.000 1.082 551 F CA 1.804 59.759 58.000 -0.075 0.000 1.244 551 F CB -0.210 38.719 39.000 -0.119 0.000 0.997 551 F HN 0.180 nan 8.300 nan 0.000 0.486 552 I N 1.048 121.569 120.570 -0.081 0.000 2.090 552 I HA -0.239 3.894 4.170 -0.063 0.000 0.236 552 I C 2.887 178.944 176.117 -0.099 0.000 1.064 552 I CA 1.891 63.145 61.300 -0.077 0.000 1.324 552 I CB -2.090 35.981 38.000 0.119 0.000 1.044 552 I HN 0.333 nan 8.210 nan 0.000 0.399 553 E N 0.664 120.809 120.200 -0.091 0.000 2.169 553 E HA -0.289 4.023 4.350 -0.063 0.000 0.202 553 E C 1.952 178.421 176.600 -0.219 0.000 1.016 553 E CA 1.758 58.023 56.400 -0.226 0.000 0.817 553 E CB -1.224 28.375 29.700 -0.169 0.000 0.736 553 E HN 0.703 nan 8.360 nan 0.000 0.462 554 Q N -1.289 118.405 119.800 -0.176 0.000 2.491 554 Q HA 0.291 4.593 4.340 -0.063 0.000 0.214 554 Q C 1.328 177.221 176.000 -0.178 0.000 0.970 554 Q CA 0.269 55.977 55.803 -0.158 0.000 0.960 554 Q CB -0.073 28.590 28.738 -0.125 0.000 0.996 554 Q HN 0.761 nan 8.270 nan 0.000 0.524 555 G N 1.250 109.937 108.800 -0.188 0.000 2.153 555 G HA2 -0.309 3.613 3.960 -0.063 0.000 0.252 555 G HA3 -0.309 3.613 3.960 -0.063 0.000 0.252 555 G C -0.209 174.576 174.900 -0.192 0.000 0.994 555 G CA 0.103 45.120 45.100 -0.140 0.000 0.698 555 G HN 0.252 nan 8.290 nan 0.000 0.521 556 K N 0.209 120.358 120.400 -0.419 0.000 2.185 556 K HA 0.657 4.939 4.320 -0.063 0.000 0.269 556 K C 0.397 176.574 176.600 -0.704 0.000 0.987 556 K CA -0.846 55.050 56.287 -0.651 0.000 0.865 556 K CB 1.046 32.835 32.500 -1.185 0.000 1.090 556 K HN 0.084 nan 8.250 nan 0.000 0.450 557 R N 1.658 122.040 120.500 -0.197 0.000 2.939 557 R HA 0.455 4.758 4.340 -0.063 0.000 0.254 557 R C 0.135 176.574 176.300 0.231 0.000 1.123 557 R CA -1.048 55.054 56.100 0.003 0.000 1.020 557 R CB 0.491 30.889 30.300 0.164 0.000 1.206 557 R HN 0.555 nan 8.270 nan 0.000 0.491 558 M N 1.687 121.261 119.600 -0.043 0.000 2.240 558 M HA 0.103 4.545 4.480 -0.063 0.000 0.333 558 M C 0.046 176.545 176.300 0.332 0.000 1.110 558 M CA -0.102 55.143 55.300 -0.092 0.000 1.173 558 M CB 0.467 32.495 32.600 -0.952 0.000 1.458 558 M HN 0.315 nan 8.290 nan 0.000 0.458 559 E N 0.530 120.915 120.200 0.308 0.000 2.408 559 E HA 0.059 4.371 4.350 -0.063 0.000 0.259 559 E C -0.429 176.351 176.600 0.299 0.000 1.110 559 E CA -0.460 56.118 56.400 0.298 0.000 0.929 559 E CB 0.148 29.961 29.700 0.189 0.000 0.971 559 E HN 0.584 nan 8.360 nan 0.000 0.438 560 C N 3.684 122.789 119.300 -0.325 0.000 2.657 560 C HA 0.223 4.645 4.460 -0.063 0.000 0.404 560 C C -1.996 172.870 174.990 -0.206 0.000 1.369 560 C CA -1.515 57.050 59.018 -0.754 0.000 1.665 560 C CB -1.081 25.876 27.740 -1.306 0.000 2.453 560 C HN 0.501 nan 8.230 nan 0.000 0.599 561 P HA 0.180 nan 4.420 nan 0.000 0.267 561 P C -2.426 174.795 177.300 -0.132 0.000 1.201 561 P CA -0.398 62.581 63.100 -0.201 0.000 0.775 561 P CB -0.115 31.342 31.700 -0.406 0.000 0.854 562 P HA -0.035 nan 4.420 nan 0.000 0.268 562 P C 0.108 177.383 177.300 -0.041 0.000 1.208 562 P CA 0.476 63.538 63.100 -0.062 0.000 0.777 562 P CB 0.100 31.767 31.700 -0.055 0.000 0.875 563 E N -1.212 118.971 120.200 -0.028 0.000 2.365 563 E HA -0.253 4.059 4.350 -0.063 0.000 0.237 563 E C -0.358 176.250 176.600 0.013 0.000 1.238 563 E CA 0.621 57.019 56.400 -0.004 0.000 0.718 563 E CB -1.288 28.412 29.700 0.000 0.000 1.218 563 E HN 0.473 nan 8.360 nan 0.000 0.387 564 C N 1.685 120.978 119.300 -0.011 0.000 2.251 564 C HA 0.459 4.881 4.460 -0.063 0.000 0.323 564 C C -1.870 173.129 174.990 0.015 0.000 1.241 564 C CA -1.944 57.072 59.018 -0.003 0.000 1.601 564 C CB 0.388 28.106 27.740 -0.036 0.000 2.251 564 C HN 0.151 nan 8.230 nan 0.000 0.488 565 P HA 0.083 nan 4.420 nan 0.000 0.267 565 P C -1.919 175.423 177.300 0.069 0.000 1.195 565 P CA -0.454 62.673 63.100 0.045 0.000 0.773 565 P CB 0.276 32.001 31.700 0.042 0.000 0.837 566 P HA -0.195 nan 4.420 nan 0.000 0.215 566 P C 1.069 178.432 177.300 0.105 0.000 1.157 566 P CA 1.733 64.899 63.100 0.109 0.000 0.868 566 P CB 0.058 31.810 31.700 0.087 0.000 0.788 567 E N 0.496 120.736 120.200 0.067 0.000 2.118 567 E HA -0.149 4.163 4.350 -0.063 0.000 0.195 567 E C 2.330 178.945 176.600 0.025 0.000 0.992 567 E CA 1.051 57.474 56.400 0.039 0.000 0.804 567 E CB -1.363 28.353 29.700 0.027 0.000 0.741 567 E HN 0.292 nan 8.360 nan 0.000 0.458 568 L N -0.635 120.614 121.223 0.043 0.000 2.044 568 L HA -0.105 4.198 4.340 -0.063 0.000 0.205 568 L C 2.411 179.290 176.870 0.014 0.000 1.075 568 L CA 1.195 56.050 54.840 0.026 0.000 0.747 568 L CB -0.489 41.592 42.059 0.036 0.000 0.903 568 L HN 0.141 nan 8.230 nan 0.000 0.435 569 Y N 1.077 121.346 120.300 -0.052 0.000 2.274 569 Y HA -0.212 4.300 4.550 -0.063 0.000 0.290 569 Y C 2.437 178.283 175.900 -0.089 0.000 1.145 569 Y CA 0.850 58.914 58.100 -0.060 0.000 1.203 569 Y CB -0.253 38.208 38.460 0.001 0.000 0.984 569 Y HN 0.104 nan 8.280 nan 0.000 0.533 570 A N -0.227 122.546 122.820 -0.079 0.000 1.873 570 A HA -0.152 4.130 4.320 -0.063 0.000 0.215 570 A C 2.174 179.633 177.584 -0.208 0.000 1.186 570 A CA 1.628 53.581 52.037 -0.140 0.000 0.616 570 A CB -1.145 17.834 19.000 -0.035 0.000 0.823 570 A HN 0.498 nan 8.150 nan 0.000 0.442 571 L N -0.758 120.368 121.223 -0.161 0.000 2.027 571 L HA -0.097 4.205 4.340 -0.063 0.000 0.206 571 L C 2.498 179.190 176.870 -0.297 0.000 1.074 571 L CA 2.429 57.171 54.840 -0.163 0.000 0.745 571 L CB -0.428 41.587 42.059 -0.074 0.000 0.898 571 L HN 0.520 nan 8.230 nan 0.000 0.433 572 M N -1.401 117.958 119.600 -0.403 0.000 2.108 572 M HA -0.248 4.194 4.480 -0.063 0.000 0.261 572 M C 2.225 177.858 176.300 -1.111 0.000 1.066 572 M CA 2.156 57.008 55.300 -0.747 0.000 1.107 572 M CB -0.073 32.113 32.600 -0.689 0.000 1.356 572 M HN 0.361 nan 8.290 nan 0.000 0.406 573 S N 0.771 115.968 115.700 -0.839 0.000 2.353 573 S HA -0.179 4.253 4.470 -0.063 0.000 0.222 573 S C 1.382 175.754 174.600 -0.381 0.000 1.035 573 S CA 1.633 59.467 58.200 -0.611 0.000 1.025 573 S CB -0.635 62.273 63.200 -0.488 0.000 0.902 573 S HN 0.549 nan 8.310 nan 0.000 0.440 574 D N 0.599 120.818 120.400 -0.302 0.000 2.265 574 D HA -0.075 4.528 4.640 -0.063 0.000 0.208 574 D C 1.728 177.917 176.300 -0.186 0.000 0.977 574 D CA 0.671 54.564 54.000 -0.178 0.000 0.871 574 D CB -0.349 40.367 40.800 -0.140 0.000 0.925 574 D HN 0.360 nan 8.370 nan 0.000 0.485 575 C N 0.076 119.161 119.300 -0.358 0.000 2.456 575 C HA -0.077 4.345 4.460 -0.063 0.000 0.279 575 C C 1.108 175.961 174.990 -0.228 0.000 1.427 575 C CA -0.289 58.533 59.018 -0.325 0.000 1.778 575 C CB -0.807 26.658 27.740 -0.459 0.000 1.842 575 C HN 0.400 nan 8.230 nan 0.000 0.531 576 W N 1.021 122.135 121.300 -0.310 0.000 2.410 576 W HA 0.420 5.042 4.660 -0.063 0.000 0.400 576 W C -0.342 176.177 176.519 -0.000 0.000 0.777 576 W CA -1.385 55.652 57.345 -0.514 0.000 2.632 576 W CB -0.823 28.200 29.460 -0.728 0.000 1.504 576 W HN 0.041 nan 8.180 nan 0.000 0.757 577 I N 0.633 121.387 120.570 0.306 0.000 2.441 577 I HA -0.046 4.086 4.170 -0.063 0.000 0.287 577 I C 1.413 177.775 176.117 0.408 0.000 1.049 577 I CA -0.864 60.603 61.300 0.278 0.000 1.381 577 I CB 0.097 38.184 38.000 0.145 0.000 1.409 577 I HN 0.109 nan 8.210 nan 0.000 0.523 578 Y N 6.525 126.981 120.300 0.259 0.000 2.207 578 Y HA -0.144 4.369 4.550 -0.063 0.000 0.287 578 Y C 1.017 176.977 175.900 0.099 0.000 1.156 578 Y CA 1.570 59.795 58.100 0.209 0.000 1.182 578 Y CB 0.227 38.753 38.460 0.110 0.000 0.979 578 Y HN 0.415 nan 8.280 nan 0.000 0.521 579 K N 1.143 121.577 120.400 0.057 0.000 2.219 579 K HA -0.008 4.274 4.320 -0.063 0.000 0.280 579 K C 0.369 176.803 176.600 -0.277 0.000 1.104 579 K CA 0.131 56.261 56.287 -0.262 0.000 0.925 579 K CB -0.416 31.935 32.500 -0.249 0.000 1.261 579 K HN 0.486 nan 8.250 nan 0.000 0.445 580 W N 2.414 123.703 121.300 -0.020 0.000 2.285 580 W HA -0.347 4.275 4.660 -0.063 0.000 0.290 580 W C 1.427 177.951 176.519 0.007 0.000 1.217 580 W CA 1.820 59.167 57.345 0.002 0.000 1.207 580 W CB -0.785 28.651 29.460 -0.040 0.000 1.136 580 W HN 0.596 nan 8.180 nan 0.000 0.546 581 E N 1.142 121.107 120.200 -0.391 0.000 2.274 581 E HA -0.118 4.194 4.350 -0.063 0.000 0.194 581 E C 1.216 177.775 176.600 -0.068 0.000 0.996 581 E CA 1.702 58.019 56.400 -0.137 0.000 0.840 581 E CB -0.937 28.605 29.700 -0.265 0.000 0.772 581 E HN 0.575 nan 8.360 nan 0.000 0.491 582 D N -0.731 119.620 120.400 -0.082 0.000 2.305 582 D HA 0.077 4.679 4.640 -0.063 0.000 0.206 582 D C 0.625 176.924 176.300 -0.001 0.000 0.974 582 D CA -0.009 53.969 54.000 -0.037 0.000 0.871 582 D CB 0.140 40.919 40.800 -0.035 0.000 0.947 582 D HN 0.280 nan 8.370 nan 0.000 0.516 583 R N 1.441 121.962 120.500 0.036 0.000 2.537 583 R HA 0.245 4.547 4.340 -0.063 0.000 0.280 583 R C -2.298 173.998 176.300 -0.007 0.000 1.058 583 R CA -1.331 54.791 56.100 0.037 0.000 1.057 583 R CB -0.044 30.325 30.300 0.114 0.000 0.973 583 R HN 0.012 nan 8.270 nan 0.000 0.438 584 P HA -0.063 nan 4.420 nan 0.000 0.270 584 P C -0.901 176.321 177.300 -0.131 0.000 1.223 584 P CA -0.074 62.977 63.100 -0.082 0.000 0.785 584 P CB 0.500 32.138 31.700 -0.103 0.000 0.923 585 D N -0.183 120.155 120.400 -0.104 0.000 2.387 585 D HA 0.147 4.749 4.640 -0.063 0.000 0.255 585 D C 0.502 176.702 176.300 -0.167 0.000 1.081 585 D CA -0.492 53.440 54.000 -0.114 0.000 0.994 585 D CB -0.007 40.792 40.800 -0.002 0.000 1.127 585 D HN 0.210 nan 8.370 nan 0.000 0.513 586 F N -0.881 119.058 119.950 -0.018 0.000 2.333 586 F HA -0.061 4.429 4.527 -0.062 0.000 0.300 586 F C 2.126 177.891 175.800 -0.059 0.000 1.083 586 F CA 0.272 58.229 58.000 -0.070 0.000 1.395 586 F CB -0.129 38.829 39.000 -0.070 0.000 1.056 586 F HN 0.242 nan 8.300 nan 0.000 0.529 587 L N -0.290 121.006 121.223 0.122 0.000 2.017 587 L HA -0.200 4.102 4.340 -0.063 0.000 0.208 587 L C 2.328 179.220 176.870 0.037 0.000 1.073 587 L CA 1.975 56.860 54.840 0.074 0.000 0.745 587 L CB -0.952 41.140 42.059 0.054 0.000 0.894 587 L HN -0.004 nan 8.230 nan 0.000 0.432 588 T N -1.509 113.049 114.554 0.006 0.000 2.812 588 T HA -0.114 4.198 4.350 -0.063 0.000 0.264 588 T C 1.934 176.616 174.700 -0.029 0.000 1.042 588 T CA 1.372 63.462 62.100 -0.017 0.000 1.140 588 T CB -0.177 68.672 68.868 -0.032 0.000 0.870 588 T HN 0.147 nan 8.240 nan 0.000 0.445 589 V N 1.815 121.696 119.914 -0.055 0.000 2.287 589 V HA -0.143 3.939 4.120 -0.063 0.000 0.248 589 V C 2.702 178.788 176.094 -0.013 0.000 1.053 589 V CA 1.649 63.905 62.300 -0.074 0.000 1.027 589 V CB -0.482 31.227 31.823 -0.191 0.000 0.646 589 V HN 0.461 nan 8.190 nan 0.000 0.447 590 E N -0.047 120.172 120.200 0.031 0.000 2.106 590 E HA -0.234 4.078 4.350 -0.063 0.000 0.192 590 E C 2.231 178.860 176.600 0.048 0.000 0.984 590 E CA 1.480 57.923 56.400 0.073 0.000 0.806 590 E CB -0.068 29.679 29.700 0.080 0.000 0.750 590 E HN 0.697 nan 8.360 nan 0.000 0.458 591 Q N -0.080 119.725 119.800 0.009 0.000 2.020 591 Q HA -0.125 4.177 4.340 -0.063 0.000 0.202 591 Q C 2.453 178.411 176.000 -0.070 0.000 0.982 591 Q CA 1.419 57.203 55.803 -0.032 0.000 0.838 591 Q CB -0.085 28.642 28.738 -0.019 0.000 0.899 591 Q HN 0.203 nan 8.270 nan 0.000 0.423 592 R N -0.144 120.330 120.500 -0.044 0.000 2.073 592 R HA -0.082 4.221 4.340 -0.063 0.000 0.234 592 R C 2.207 178.476 176.300 -0.051 0.000 1.134 592 R CA 1.137 57.209 56.100 -0.046 0.000 0.952 592 R CB -0.230 30.051 30.300 -0.032 0.000 0.850 592 R HN 0.235 nan 8.270 nan 0.000 0.433 593 M N 0.554 120.146 119.600 -0.013 0.000 2.358 593 M HA -0.120 4.323 4.480 -0.063 0.000 0.264 593 M C 2.065 178.288 176.300 -0.128 0.000 1.064 593 M CA 1.364 56.679 55.300 0.024 0.000 1.093 593 M CB -0.555 32.145 32.600 0.166 0.000 1.401 593 M HN 0.106 nan 8.290 nan 0.000 0.440 594 R N -0.505 119.798 120.500 -0.328 0.000 2.066 594 R HA -0.009 4.293 4.340 -0.063 0.000 0.224 594 R C 2.062 177.993 176.300 -0.616 0.000 1.122 594 R CA 1.242 56.881 56.100 -0.768 0.000 0.974 594 R CB -0.149 29.659 30.300 -0.820 0.000 0.871 594 R HN 0.272 nan 8.270 nan 0.000 0.435 595 A N 0.859 123.465 122.820 -0.357 0.000 1.883 595 A HA -0.214 4.068 4.320 -0.063 0.000 0.217 595 A C 2.509 180.008 177.584 -0.142 0.000 1.186 595 A CA 1.757 53.674 52.037 -0.201 0.000 0.624 595 A CB -1.075 17.868 19.000 -0.095 0.000 0.822 595 A HN 0.585 nan 8.150 nan 0.000 0.444 596 C N -2.290 116.947 119.300 -0.105 0.000 2.413 596 C HA -0.112 4.310 4.460 -0.063 0.000 0.278 596 C C 2.504 177.474 174.990 -0.033 0.000 1.224 596 C CA 1.106 60.088 59.018 -0.060 0.000 1.732 596 C CB -1.548 26.188 27.740 -0.005 0.000 2.050 596 C HN 0.742 nan 8.230 nan 0.000 0.463 597 Y N 0.497 120.722 120.300 -0.125 0.000 2.081 597 Y HA -0.288 4.223 4.550 -0.065 0.000 0.280 597 Y C 2.378 178.318 175.900 0.066 0.000 1.163 597 Y CA 1.678 59.750 58.100 -0.048 0.000 1.135 597 Y CB -1.273 37.128 38.460 -0.098 0.000 0.970 597 Y HN 0.500 nan 8.280 nan 0.000 0.498 598 Y N 0.327 120.321 120.300 -0.509 0.000 2.081 598 Y HA -0.362 4.150 4.550 -0.063 0.000 0.280 598 Y C 3.044 178.716 175.900 -0.379 0.000 1.163 598 Y CA 1.307 59.093 58.100 -0.522 0.000 1.135 598 Y CB -0.650 37.645 38.460 -0.274 0.000 0.970 598 Y HN 0.355 nan 8.280 nan 0.000 0.498 599 S N 0.474 116.076 115.700 -0.163 0.000 2.383 599 S HA -0.215 4.217 4.470 -0.063 0.000 0.229 599 S C 1.787 176.228 174.600 -0.265 0.000 1.030 599 S CA 1.281 59.259 58.200 -0.370 0.000 1.002 599 S CB -0.973 61.672 63.200 -0.926 0.000 0.829 599 S HN 0.457 nan 8.310 nan 0.000 0.467 600 L N 1.064 122.180 121.223 -0.179 0.000 2.217 600 L HA 0.128 4.430 4.340 -0.063 0.000 0.211 600 L C 1.988 178.826 176.870 -0.053 0.000 1.107 600 L CA 0.747 55.544 54.840 -0.072 0.000 0.783 600 L CB -0.590 41.485 42.059 0.026 0.000 0.919 600 L HN 0.450 nan 8.230 nan 0.000 0.442 601 A N -1.161 121.573 122.820 -0.144 0.000 3.077 601 A HA 0.330 4.612 4.320 -0.063 0.000 0.255 601 A C 0.968 178.500 177.584 -0.087 0.000 1.728 601 A CA 0.202 52.162 52.037 -0.128 0.000 1.383 601 A CB -0.143 18.664 19.000 -0.322 0.000 1.097 601 A HN 0.293 nan 8.150 nan 0.000 0.634 602 S N -0.444 115.239 115.700 -0.029 0.000 3.640 602 S HA 0.161 4.593 4.470 -0.063 0.000 0.246 602 S C 1.567 176.190 174.600 0.038 0.000 1.133 602 S CA 0.372 58.576 58.200 0.006 0.000 0.882 602 S CB -0.051 63.160 63.200 0.018 0.000 1.015 602 S HN 0.797 nan 8.310 nan 0.000 0.469 603 K N 3.884 124.308 120.400 0.040 0.000 3.333 603 K HA 0.409 4.691 4.320 -0.063 0.000 0.265 603 K C 1.284 177.913 176.600 0.048 0.000 0.796 603 K CA 0.794 57.111 56.287 0.050 0.000 1.012 603 K CB -2.463 nan 32.500 nan 0.000 1.053 603 K HN 1.306 nan 8.250 nan 0.000 0.327 604 V N -3.636 116.305 119.914 0.045 0.000 0.681 604 V HA -0.488 3.594 4.120 -0.063 0.000 0.092 604 V C 0.229 176.352 176.094 0.048 0.000 0.937 604 V CA 2.617 64.941 62.300 0.040 0.000 3.130 604 V CB -1.615 30.228 31.823 0.033 0.000 0.280 604 V HN 1.568 nan 8.190 nan 0.000 0.237 605 E N 0.645 120.875 120.200 0.050 0.000 2.299 605 E HA 0.592 4.904 4.350 -0.063 0.000 0.260 605 E C -0.221 176.413 176.600 0.056 0.000 1.288 605 E CA -0.519 55.919 56.400 0.063 0.000 0.904 605 E CB 1.079 30.818 29.700 0.065 0.000 1.562 605 E HN 2.462 nan 8.360 nan 0.000 0.462 606 G N -0.395 108.442 108.800 0.062 0.000 2.020 606 G HA2 0.582 4.504 3.960 -0.063 0.000 0.304 606 G HA3 0.582 4.504 3.960 -0.063 0.000 0.304 606 G C -0.123 174.805 174.900 0.045 0.000 1.500 606 G CA 0.634 45.761 45.100 0.046 0.000 1.120 606 G HN 1.296 nan 8.290 nan 0.000 0.555 607 G N 1.341 110.163 108.800 0.036 0.000 2.788 607 G HA2 0.478 4.400 3.960 -0.063 0.000 0.686 607 G HA3 0.478 4.400 3.960 -0.063 0.000 0.686 607 G C 0.619 175.547 174.900 0.047 0.000 1.147 607 G CA 0.655 45.774 45.100 0.031 0.000 0.755 607 G HN 3.039 nan 8.290 nan 0.000 0.634 608 S N -1.059 114.664 115.700 0.039 0.000 3.387 608 S HA 0.212 4.644 4.470 -0.063 0.000 0.633 608 S C 1.484 176.116 174.600 0.053 0.000 2.641 608 S CA 1.097 59.326 58.200 0.049 0.000 2.931 608 S CB -1.184 62.056 63.200 0.067 0.000 0.327 608 S HN 2.720 nan 8.310 nan 0.000 1.716 609 A N 0.770 123.626 122.820 0.061 0.000 2.863 609 A HA 0.459 4.741 4.320 -0.063 0.000 0.246 609 A C 0.835 178.458 177.584 0.064 0.000 1.772 609 A CA 0.499 52.571 52.037 0.058 0.000 1.456 609 A CB -1.624 17.411 19.000 0.059 0.000 0.930 609 A HN 1.609 nan 8.150 nan 0.000 0.630 610 L N -2.326 118.932 121.223 0.060 0.000 3.047 610 L HA 0.454 4.756 4.340 -0.063 0.000 0.242 610 L C 0.280 177.176 176.870 0.042 0.000 1.315 610 L CA -0.045 54.831 54.840 0.059 0.000 1.042 610 L CB -0.251 41.850 42.059 0.070 0.000 1.420 610 L HN 0.137 nan 8.230 nan 0.000 0.517 611 E N 0.047 120.269 120.200 0.036 0.000 2.403 611 E HA 0.138 4.450 4.350 -0.063 0.000 0.187 611 E C 0.986 177.601 176.600 0.025 0.000 1.073 611 E CA -0.101 56.315 56.400 0.026 0.000 0.888 611 E CB 0.210 29.923 29.700 0.022 0.000 1.035 611 E HN 0.340 nan 8.360 nan 0.000 0.471 612 V N -0.319 119.614 119.914 0.031 0.000 2.251 612 V HA -0.377 3.705 4.120 -0.063 0.000 0.115 612 V C 1.229 177.340 176.094 0.028 0.000 0.461 612 V CA 0.753 63.070 62.300 0.029 0.000 1.330 612 V CB -2.435 29.402 31.823 0.022 0.000 1.560 612 V HN 0.534 nan 8.190 nan 0.000 0.964 613 A N 0.000 122.837 122.820 0.029 0.000 2.254 613 A HA 0.000 4.282 4.320 -0.063 0.000 0.244 613 A CA 0.000 52.052 52.037 0.026 0.000 0.836 613 A CB 0.000 19.018 19.000 0.030 0.000 0.831 613 A HN 0.000 nan 8.150 nan 0.000 0.486