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 3ge1_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXEKYILSID QGTTSSRAIL FNQKGEIAGV AQREFKQYFP QSGWVEHDAN DATA SEQUENCE EIWTSVLAVX TEVINENDVR ADQIAGIGIT NQRETTVVWD KHTGRPIYHA DATA SEQUENCE IVWQSRQTQS ICSELKQQGY EQTFRDKTGL LLDPYFAGTK VKWILDNVEG DATA SEQUENCE AREKAENGDL LFGTIDTWLV WKLSGKAAHI TDYSNASRTL XFNIHDLEWD DATA SEQUENCE DELLELLTVP KNXLPEVKAS SEVYGKTIDY HFYGQEVPIA GVAGDQQAAL DATA SEQUENCE FGQACFERGD VKNTYGTGGF XLXNTGDKAV KSESGLLTTI AYGIDGKVNY DATA SEQUENCE ALEGSIFVSG SAIQWLRDGL RXINSAPQSE SYATRVDSTE GVYVVPAFVG DATA SEQUENCE LGTPYWDSEA RGAIFGLTRG TEKEHFIRAT LESLCYQTRD VXEAXSKDSG DATA SEQUENCE IDVQSLRVDG GAVKNNFIXQ FQADIVNTSV ERPEIQETTA LGAAFLAGLA DATA SEQUENCE VGFWESKDDI AKNWKLEEKF DPKXDEGERE KLYRGWKKAV EATQVFKTE 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.610 177.584 0.043 0.000 1.274 0 A CA 0.000 52.071 52.037 0.056 0.000 0.836 0 A CB 0.000 19.023 19.000 0.038 0.000 0.831 3 K N 0.509 120.748 120.400 -0.268 0.000 2.258 3 K HA 0.686 5.007 4.320 0.003 0.000 0.236 3 K C -1.158 175.218 176.600 -0.373 0.000 1.008 3 K CA -0.695 55.518 56.287 -0.122 0.000 0.869 3 K CB 0.920 33.498 32.500 0.131 0.000 1.171 3 K HN 0.513 nan 8.250 nan 0.000 0.447 4 Y N -0.615 119.675 120.300 -0.017 0.000 2.615 4 Y HA 0.449 5.001 4.550 0.003 0.000 0.341 4 Y C -0.247 175.406 175.900 -0.412 0.000 1.089 4 Y CA -1.180 56.820 58.100 -0.166 0.000 1.049 4 Y CB 1.523 39.976 38.460 -0.012 0.000 1.296 4 Y HN 0.185 nan 8.280 nan 0.000 0.470 5 I N 2.957 123.385 120.570 -0.236 0.000 2.362 5 I HA 0.239 4.411 4.170 0.003 0.000 0.289 5 I C -0.851 175.324 176.117 0.097 0.000 0.994 5 I CA -0.675 60.496 61.300 -0.214 0.000 1.158 5 I CB 1.340 39.152 38.000 -0.313 0.000 1.315 5 I HN 0.405 nan 8.210 nan 0.000 0.451 6 L N 6.602 127.877 121.223 0.086 0.000 2.290 6 L HA 0.372 4.714 4.340 0.003 0.000 0.284 6 L C 0.079 177.045 176.870 0.159 0.000 1.078 6 L CA 0.571 55.505 54.840 0.157 0.000 0.815 6 L CB 1.057 43.218 42.059 0.170 0.000 1.162 6 L HN 0.524 nan 8.230 nan 0.000 0.435 7 S N 5.999 121.834 115.700 0.225 0.000 2.472 7 S HA 0.653 5.125 4.470 0.003 0.000 0.303 7 S C -0.409 174.296 174.600 0.176 0.000 1.099 7 S CA -0.442 57.879 58.200 0.202 0.000 1.077 7 S CB 1.088 64.451 63.200 0.272 0.000 1.031 7 S HN 0.491 nan 8.310 nan 0.000 0.487 8 I N 2.700 123.353 120.570 0.138 0.000 2.410 8 I HA 0.284 4.455 4.170 0.003 0.000 0.286 8 I C -0.859 175.330 176.117 0.121 0.000 1.009 8 I CA -0.511 60.864 61.300 0.124 0.000 1.111 8 I CB 1.605 39.669 38.000 0.106 0.000 1.262 8 I HN 0.475 nan 8.210 nan 0.000 0.443 9 D N 7.002 127.481 120.400 0.131 0.000 2.473 9 D HA 0.062 4.703 4.640 0.003 0.000 0.226 9 D C -0.312 176.072 176.300 0.140 0.000 1.089 9 D CA -0.268 53.812 54.000 0.133 0.000 0.883 9 D CB 1.078 41.965 40.800 0.146 0.000 1.029 9 D HN 0.304 nan 8.370 nan 0.000 0.517 10 Q N 3.219 123.099 119.800 0.133 0.000 2.553 10 Q HA 0.354 4.696 4.340 0.003 0.000 0.221 10 Q C -0.010 176.113 176.000 0.205 0.000 1.219 10 Q CA -0.498 55.392 55.803 0.146 0.000 0.955 10 Q CB 0.568 29.372 28.738 0.110 0.000 1.399 10 Q HN 0.613 nan 8.270 nan 0.000 0.551 11 G N 1.612 110.567 108.800 0.258 0.000 2.580 11 G HA2 0.174 4.135 3.960 0.003 0.000 0.278 11 G HA3 0.174 4.135 3.960 0.003 0.000 0.278 11 G C 0.768 175.931 174.900 0.439 0.000 1.212 11 G CA -0.163 45.120 45.100 0.304 0.000 0.939 11 G HN 0.544 nan 8.290 nan 0.000 0.513 12 T N -0.393 114.440 114.554 0.465 0.000 2.788 12 T HA -0.127 4.225 4.350 0.003 0.000 0.268 12 T C 2.377 177.200 174.700 0.205 0.000 1.044 12 T CA 2.066 64.501 62.100 0.558 0.000 1.139 12 T CB -0.234 69.041 68.868 0.679 0.000 0.867 12 T HN 0.716 nan 8.240 nan 0.000 0.454 13 T N -1.209 113.376 114.554 0.051 0.000 3.010 13 T HA 0.372 4.724 4.350 0.003 0.000 0.257 13 T C 0.542 175.020 174.700 -0.371 0.000 1.020 13 T CA 0.049 61.965 62.100 -0.306 0.000 0.938 13 T CB 0.193 69.020 68.868 -0.068 0.000 1.049 13 T HN 0.415 nan 8.240 nan 0.000 0.522 14 S N -0.136 115.594 115.700 0.051 0.000 2.565 14 S HA 0.686 5.158 4.470 0.003 0.000 0.269 14 S C -1.253 173.571 174.600 0.374 0.000 1.153 14 S CA -0.776 57.564 58.200 0.232 0.000 0.835 14 S CB 1.783 65.055 63.200 0.119 0.000 1.122 14 S HN 0.114 nan 8.310 nan 0.000 0.462 15 S N 0.791 116.680 115.700 0.314 0.000 2.549 15 S HA 0.760 5.232 4.470 0.003 0.000 0.297 15 S C -0.505 174.178 174.600 0.138 0.000 1.115 15 S CA -0.894 57.422 58.200 0.192 0.000 1.059 15 S CB 0.924 64.187 63.200 0.104 0.000 1.046 15 S HN 0.679 nan 8.310 nan 0.000 0.506 16 R N 0.732 121.306 120.500 0.123 0.000 2.673 16 R HA 0.729 5.071 4.340 0.003 0.000 0.281 16 R C -1.407 174.956 176.300 0.105 0.000 0.991 16 R CA -0.731 55.434 56.100 0.108 0.000 0.896 16 R CB 2.024 32.397 30.300 0.121 0.000 1.201 16 R HN 0.641 nan 8.270 nan 0.000 0.457 17 A N 3.725 126.598 122.820 0.088 0.000 2.335 17 A HA 0.683 5.005 4.320 0.003 0.000 0.304 17 A C -0.699 176.936 177.584 0.085 0.000 1.118 17 A CA -0.617 51.477 52.037 0.094 0.000 0.757 17 A CB 0.661 19.705 19.000 0.073 0.000 1.188 17 A HN 0.637 nan 8.150 nan 0.000 0.460 18 I N 3.170 123.820 120.570 0.134 0.000 2.466 18 I HA 0.326 4.498 4.170 0.003 0.000 0.289 18 I C -0.714 175.472 176.117 0.116 0.000 1.026 18 I CA -0.478 60.878 61.300 0.092 0.000 1.078 18 I CB 1.947 40.057 38.000 0.183 0.000 1.249 18 I HN 0.510 nan 8.210 nan 0.000 0.429 19 L N 5.566 126.744 121.223 -0.074 0.000 2.334 19 L HA 0.501 4.843 4.340 0.003 0.000 0.277 19 L C -1.120 175.662 176.870 -0.146 0.000 1.075 19 L CA -0.318 54.501 54.840 -0.035 0.000 0.804 19 L CB 0.852 42.790 42.059 -0.201 0.000 1.174 19 L HN 0.383 nan 8.230 nan 0.000 0.438 20 F N 1.505 121.583 119.950 0.214 0.000 2.539 20 F HA 0.309 4.837 4.527 0.003 0.000 0.318 20 F C 0.222 176.291 175.800 0.449 0.000 1.135 20 F CA -1.090 57.105 58.000 0.326 0.000 0.915 20 F CB 1.499 40.713 39.000 0.356 0.000 1.176 20 F HN 0.504 nan 8.300 nan 0.000 0.440 21 N N 2.225 121.299 118.700 0.624 0.000 2.434 21 N HA 0.112 4.853 4.740 0.003 0.000 0.266 21 N C 0.762 176.605 175.510 0.556 0.000 1.223 21 N CA -0.414 52.919 53.050 0.472 0.000 0.972 21 N CB 0.604 39.311 38.487 0.368 0.000 1.207 21 N HN 0.515 nan 8.380 nan 0.000 0.525 22 Q N 0.616 120.622 119.800 0.342 0.000 2.156 22 Q HA -0.189 4.153 4.340 0.003 0.000 0.211 22 Q C 0.983 177.293 176.000 0.516 0.000 0.995 22 Q CA 1.902 57.846 55.803 0.234 0.000 0.877 22 Q CB -0.393 28.284 28.738 -0.101 0.000 0.920 22 Q HN 0.697 nan 8.270 nan 0.000 0.416 23 K N -0.665 119.952 120.400 0.362 0.000 2.574 23 K HA 0.020 4.342 4.320 0.003 0.000 0.193 23 K C 0.912 177.741 176.600 0.381 0.000 1.035 23 K CA 0.512 56.991 56.287 0.319 0.000 0.982 23 K CB -0.032 32.593 32.500 0.210 0.000 0.795 23 K HN 0.419 nan 8.250 nan 0.000 0.491 24 G N 1.954 111.085 108.800 0.552 0.000 2.160 24 G HA2 -0.270 3.691 3.960 0.003 0.000 0.244 24 G HA3 -0.270 3.691 3.960 0.003 0.000 0.244 24 G C -0.497 174.732 174.900 0.549 0.000 1.022 24 G CA 0.052 45.492 45.100 0.567 0.000 0.741 24 G HN 0.404 nan 8.290 nan 0.000 0.508 25 E N -0.935 119.526 120.200 0.435 0.000 2.232 25 E HA 0.618 4.970 4.350 0.003 0.000 0.264 25 E C 0.468 177.082 176.600 0.024 0.000 0.973 25 E CA -1.114 55.426 56.400 0.234 0.000 0.849 25 E CB 1.498 31.295 29.700 0.163 0.000 1.198 25 E HN 0.270 nan 8.360 nan 0.000 0.407 26 I N 1.912 122.383 120.570 -0.164 0.000 2.396 26 I HA 0.065 4.237 4.170 0.003 0.000 0.289 26 I C 0.717 176.714 176.117 -0.199 0.000 1.056 26 I CA 0.194 61.251 61.300 -0.404 0.000 1.365 26 I CB 0.931 38.737 38.000 -0.324 0.000 1.407 26 I HN 0.644 nan 8.210 nan 0.000 0.509 27 A N 5.282 127.973 122.820 -0.215 0.000 2.308 27 A HA 0.590 4.912 4.320 0.003 0.000 0.217 27 A C 0.841 178.299 177.584 -0.210 0.000 1.216 27 A CA 0.364 52.301 52.037 -0.166 0.000 0.864 27 A CB 0.069 18.920 19.000 -0.249 0.000 0.902 27 A HN 0.886 nan 8.150 nan 0.000 0.499 28 G N -1.755 106.922 108.800 -0.205 0.000 2.376 28 G HA2 0.465 4.426 3.960 0.003 0.000 0.302 28 G HA3 0.465 4.426 3.960 0.003 0.000 0.302 28 G C -1.707 173.116 174.900 -0.129 0.000 1.586 28 G CA -0.158 44.849 45.100 -0.156 0.000 0.907 28 G HN 0.614 nan 8.290 nan 0.000 0.655 29 V N -0.122 119.744 119.914 -0.081 0.000 2.808 29 V HA 0.901 5.023 4.120 0.003 0.000 0.308 29 V C 0.062 176.144 176.094 -0.020 0.000 1.099 29 V CA -0.201 62.075 62.300 -0.040 0.000 0.920 29 V CB 1.699 33.506 31.823 -0.026 0.000 1.014 29 V HN 2.042 nan 8.190 nan 0.000 0.425 30 A N 3.812 126.634 122.820 0.003 0.000 2.408 30 A HA 0.839 5.160 4.320 0.003 0.000 0.295 30 A C -0.962 176.642 177.584 0.033 0.000 1.040 30 A CA -0.497 51.545 52.037 0.008 0.000 0.707 30 A CB 1.877 20.875 19.000 -0.004 0.000 1.235 30 A HN 0.805 nan 8.150 nan 0.000 0.418 31 Q N 0.918 120.740 119.800 0.037 0.000 2.399 31 Q HA 0.842 5.184 4.340 0.003 0.000 0.276 31 Q C -1.084 174.950 176.000 0.057 0.000 1.098 31 Q CA -0.840 54.998 55.803 0.058 0.000 0.827 31 Q CB 1.921 30.697 28.738 0.062 0.000 1.386 31 Q HN 0.707 nan 8.270 nan 0.000 0.443 32 R N 0.742 121.292 120.500 0.084 0.000 2.561 32 R HA 0.292 4.634 4.340 0.003 0.000 0.266 32 R C -1.635 174.752 176.300 0.145 0.000 1.091 32 R CA -0.270 55.883 56.100 0.089 0.000 0.927 32 R CB 1.815 32.161 30.300 0.076 0.000 1.240 32 R HN 0.707 nan 8.270 nan 0.000 0.449 33 E N 2.807 123.074 120.200 0.111 0.000 2.254 33 E HA 0.560 4.912 4.350 0.003 0.000 0.261 33 E C -0.825 175.884 176.600 0.181 0.000 1.051 33 E CA -0.700 55.748 56.400 0.080 0.000 0.902 33 E CB 1.194 30.875 29.700 -0.033 0.000 1.168 33 E HN 0.406 nan 8.360 nan 0.000 0.423 34 F N -1.724 118.200 119.950 -0.044 0.000 2.631 34 F HA 0.466 4.995 4.527 0.003 0.000 0.308 34 F C -0.525 175.217 175.800 -0.097 0.000 1.097 34 F CA -1.522 56.443 58.000 -0.058 0.000 0.952 34 F CB 0.837 39.801 39.000 -0.060 0.000 1.307 34 F HN 0.116 nan 8.300 nan 0.000 0.450 35 K N 1.800 122.193 120.400 -0.011 0.000 2.489 35 K HA 0.102 4.424 4.320 0.003 0.000 0.278 35 K C -0.738 175.684 176.600 -0.297 0.000 1.000 35 K CA -0.100 56.033 56.287 -0.257 0.000 1.012 35 K CB 0.520 32.763 32.500 -0.429 0.000 0.903 35 K HN 0.631 nan 8.250 nan 0.000 0.485 36 Q N 3.884 123.421 119.800 -0.439 0.000 2.347 36 Q HA 0.175 4.516 4.340 0.003 0.000 0.262 36 Q C -1.230 174.244 176.000 -0.876 0.000 0.980 36 Q CA -0.382 55.144 55.803 -0.461 0.000 0.867 36 Q CB 1.002 29.474 28.738 -0.443 0.000 1.242 36 Q HN 0.462 nan 8.270 nan 0.000 0.453 37 Y N 1.523 121.443 120.300 -0.632 0.000 2.320 37 Y HA 0.348 4.900 4.550 0.003 0.000 0.334 37 Y C 0.032 175.546 175.900 -0.643 0.000 1.055 37 Y CA -0.648 57.129 58.100 -0.538 0.000 1.143 37 Y CB 0.849 39.103 38.460 -0.344 0.000 1.193 37 Y HN 0.416 nan 8.280 nan 0.000 0.477 38 F N 3.801 123.819 119.950 0.113 0.000 2.531 38 F HA 0.337 4.866 4.527 0.004 0.000 0.333 38 F C -1.812 174.017 175.800 0.049 0.000 1.292 38 F CA -1.702 56.342 58.000 0.074 0.000 1.184 38 F CB 0.713 39.718 39.000 0.008 0.000 1.426 38 F HN 0.422 nan 8.300 nan 0.000 0.559 39 P HA -0.111 nan 4.420 nan 0.000 0.218 39 P C -0.256 176.925 177.300 -0.198 0.000 1.148 39 P CA 1.578 64.683 63.100 0.009 0.000 0.822 39 P CB 0.309 32.015 31.700 0.009 0.000 0.784 40 Q N -2.693 116.926 119.800 -0.301 0.000 2.565 40 Q HA 0.396 4.738 4.340 0.003 0.000 0.294 40 Q C -0.735 175.201 176.000 -0.106 0.000 1.005 40 Q CA -0.822 54.725 55.803 -0.426 0.000 0.771 40 Q CB 1.471 29.552 28.738 -1.095 0.000 1.486 40 Q HN -0.328 nan 8.270 nan 0.000 0.422 41 S N 0.200 115.875 115.700 -0.042 0.000 2.515 41 S HA 0.292 4.764 4.470 0.003 0.000 0.285 41 S C 0.947 175.666 174.600 0.198 0.000 1.265 41 S CA 1.335 59.568 58.200 0.055 0.000 1.079 41 S CB -0.092 63.129 63.200 0.034 0.000 0.877 41 S HN 0.893 nan 8.310 nan 0.000 0.493 42 G N 3.468 112.360 108.800 0.154 0.000 2.268 42 G HA2 -0.232 3.730 3.960 0.003 0.000 0.240 42 G HA3 -0.232 3.730 3.960 0.003 0.000 0.240 42 G C -0.118 174.902 174.900 0.200 0.000 1.010 42 G CA -0.259 44.925 45.100 0.139 0.000 0.618 42 G HN 0.602 nan 8.290 nan 0.000 0.516 43 W N 0.529 121.825 121.300 -0.006 0.000 2.190 43 W HA 0.580 5.242 4.660 0.003 0.000 0.330 43 W C 0.250 176.801 176.519 0.052 0.000 1.299 43 W CA -0.333 57.005 57.345 -0.012 0.000 1.215 43 W CB 1.049 30.520 29.460 0.019 0.000 1.147 43 W HN 0.252 nan 8.180 nan 0.000 0.563 44 V N 3.210 123.197 119.914 0.121 0.000 2.655 44 V HA 0.358 4.480 4.120 0.003 0.000 0.301 44 V C -0.545 175.451 176.094 -0.163 0.000 1.082 44 V CA -1.264 61.041 62.300 0.008 0.000 0.899 44 V CB 1.564 33.343 31.823 -0.074 0.000 1.014 44 V HN 0.507 nan 8.190 nan 0.000 0.429 45 E N 2.476 122.557 120.200 -0.198 0.000 2.356 45 E HA 0.632 4.984 4.350 0.003 0.000 0.275 45 E C -1.468 175.008 176.600 -0.206 0.000 0.904 45 E CA -0.926 55.334 56.400 -0.232 0.000 0.757 45 E CB 2.936 32.556 29.700 -0.133 0.000 1.232 45 E HN 0.812 nan 8.360 nan 0.000 0.442 46 H N -0.229 118.808 119.070 -0.054 0.000 2.710 46 H HA 0.273 4.831 4.556 0.003 0.000 0.361 46 H C -1.054 174.179 175.328 -0.159 0.000 1.175 46 H CA -1.080 54.998 56.048 0.049 0.000 1.206 46 H CB 1.612 31.508 29.762 0.224 0.000 1.750 46 H HN 0.326 nan 8.280 nan 0.000 0.553 47 D N 0.664 121.132 120.400 0.112 0.000 2.396 47 D HA 0.200 4.841 4.640 0.003 0.000 0.225 47 D C 0.803 177.165 176.300 0.104 0.000 1.121 47 D CA -0.245 53.818 54.000 0.106 0.000 0.853 47 D CB 1.073 41.969 40.800 0.160 0.000 1.043 47 D HN 0.654 nan 8.370 nan 0.000 0.500 48 A N 4.883 127.712 122.820 0.014 0.000 1.903 48 A HA -0.288 4.034 4.320 0.003 0.000 0.219 48 A C 1.956 179.641 177.584 0.170 0.000 1.191 48 A CA 1.391 53.363 52.037 -0.107 0.000 0.638 48 A CB -0.451 18.216 19.000 -0.554 0.000 0.823 48 A HN 0.652 nan 8.150 nan 0.000 0.451 49 N N -0.375 118.449 118.700 0.206 0.000 2.069 49 N HA -0.199 4.543 4.740 0.003 0.000 0.191 49 N C 1.730 177.404 175.510 0.273 0.000 1.031 49 N CA 1.658 54.905 53.050 0.328 0.000 0.852 49 N CB -0.492 38.141 38.487 0.242 0.000 1.018 49 N HN 0.794 nan 8.380 nan 0.000 0.423 50 E N 0.559 120.866 120.200 0.177 0.000 2.153 50 E HA -0.082 4.269 4.350 0.003 0.000 0.194 50 E C 1.949 178.549 176.600 -0.000 0.000 0.988 50 E CA 0.519 56.990 56.400 0.118 0.000 0.811 50 E CB 0.016 29.815 29.700 0.166 0.000 0.746 50 E HN 0.334 nan 8.360 nan 0.000 0.466 51 I N 0.378 120.915 120.570 -0.054 0.000 2.252 51 I HA -0.229 3.943 4.170 0.003 0.000 0.245 51 I C 2.375 178.522 176.117 0.049 0.000 1.102 51 I CA 0.899 62.060 61.300 -0.232 0.000 1.385 51 I CB -0.519 37.367 38.000 -0.190 0.000 1.064 51 I HN 0.447 nan 8.210 nan 0.000 0.414 52 W N 2.441 123.777 121.300 0.060 0.000 2.354 52 W HA -0.293 4.369 4.660 0.003 0.000 0.315 52 W C 2.642 179.138 176.519 -0.038 0.000 1.206 52 W CA 2.154 59.501 57.345 0.002 0.000 1.290 52 W CB -0.238 29.231 29.460 0.015 0.000 1.152 52 W HN 0.249 nan 8.180 nan 0.000 0.489 53 T N -1.090 113.375 114.554 -0.149 0.000 2.881 53 T HA -0.239 4.113 4.350 0.003 0.000 0.270 53 T C 1.996 176.564 174.700 -0.219 0.000 1.068 53 T CA 1.998 63.935 62.100 -0.272 0.000 1.131 53 T CB -0.941 67.888 68.868 -0.064 0.000 0.871 53 T HN 0.264 nan 8.240 nan 0.000 0.479 54 S N 0.996 116.612 115.700 -0.139 0.000 2.387 54 S HA -0.006 4.466 4.470 0.003 0.000 0.226 54 S C 2.053 176.585 174.600 -0.113 0.000 1.026 54 S CA 0.744 58.891 58.200 -0.089 0.000 0.972 54 S CB -0.902 62.262 63.200 -0.060 0.000 0.814 54 S HN 0.362 nan 8.310 nan 0.000 0.477 55 V N 1.518 121.334 119.914 -0.163 0.000 2.358 55 V HA -0.045 4.077 4.120 0.003 0.000 0.246 55 V C 2.502 178.453 176.094 -0.238 0.000 1.047 55 V CA 1.470 63.685 62.300 -0.141 0.000 1.035 55 V CB -0.785 30.991 31.823 -0.077 0.000 0.658 55 V HN 0.390 nan 8.190 nan 0.000 0.452 56 L N 0.310 121.240 121.223 -0.488 0.000 2.131 56 L HA -0.051 4.291 4.340 0.003 0.000 0.210 56 L C 2.399 179.144 176.870 -0.209 0.000 1.092 56 L CA 2.070 56.613 54.840 -0.495 0.000 0.759 56 L CB -0.903 40.677 42.059 -0.798 0.000 0.903 56 L HN 0.269 nan 8.230 nan 0.000 0.435 57 A N -0.894 121.828 122.820 -0.163 0.000 1.854 57 A HA 0.020 4.342 4.320 0.003 0.000 0.214 57 A C 1.318 178.882 177.584 -0.033 0.000 1.192 57 A CA 1.110 53.103 52.037 -0.073 0.000 0.611 57 A CB -1.138 17.830 19.000 -0.053 0.000 0.832 57 A HN 0.232 nan 8.150 nan 0.000 0.442 61 E N 1.337 121.505 120.200 -0.052 0.000 2.028 61 E HA -0.084 4.268 4.350 0.003 0.000 0.191 61 E C 2.164 178.716 176.600 -0.080 0.000 0.988 61 E CA 1.588 57.953 56.400 -0.059 0.000 0.799 61 E CB -0.093 29.588 29.700 -0.031 0.000 0.755 61 E HN 0.212 nan 8.360 nan 0.000 0.447 62 V N 2.045 121.917 119.914 -0.069 0.000 2.332 62 V HA -0.242 3.880 4.120 0.003 0.000 0.248 62 V C 2.256 178.271 176.094 -0.132 0.000 1.055 62 V CA 2.112 64.362 62.300 -0.083 0.000 1.038 62 V CB -0.499 31.294 31.823 -0.050 0.000 0.651 62 V HN 0.498 nan 8.190 nan 0.000 0.450 63 I N -1.909 118.557 120.570 -0.173 0.000 2.333 63 I HA -0.121 4.051 4.170 0.003 0.000 0.246 63 I C 2.114 178.099 176.117 -0.220 0.000 1.106 63 I CA 2.136 63.300 61.300 -0.227 0.000 1.411 63 I CB -1.047 36.752 38.000 -0.335 0.000 1.082 63 I HN 0.291 nan 8.210 nan 0.000 0.420 64 N N 1.062 119.630 118.700 -0.221 0.000 2.381 64 N HA -0.102 4.639 4.740 0.003 0.000 0.182 64 N C 0.589 176.026 175.510 -0.122 0.000 1.025 64 N CA 0.921 53.867 53.050 -0.175 0.000 0.888 64 N CB 0.076 38.467 38.487 -0.159 0.000 0.965 64 N HN 0.562 nan 8.380 nan 0.000 0.438 65 E N -0.183 119.949 120.200 -0.112 0.000 2.685 65 E HA 0.197 4.548 4.350 0.003 0.000 0.208 65 E C -0.320 176.226 176.600 -0.090 0.000 0.996 65 E CA -0.148 56.200 56.400 -0.086 0.000 1.054 65 E CB 0.525 30.184 29.700 -0.069 0.000 1.075 65 E HN 0.214 nan 8.360 nan 0.000 0.460 66 N N 1.162 119.794 118.700 -0.113 0.000 2.167 66 N HA -0.025 4.716 4.740 0.003 0.000 0.234 66 N C -0.761 174.675 175.510 -0.123 0.000 1.312 66 N CA 0.103 53.079 53.050 -0.124 0.000 0.861 66 N CB 0.848 39.234 38.487 -0.167 0.000 1.217 66 N HN 0.031 nan 8.380 nan 0.000 0.504 67 D N 1.126 121.464 120.400 -0.104 0.000 2.803 67 D HA -0.165 4.477 4.640 0.003 0.000 0.233 67 D C -1.288 174.961 176.300 -0.085 0.000 1.182 67 D CA 0.592 54.544 54.000 -0.081 0.000 0.726 67 D CB -0.932 39.838 40.800 -0.050 0.000 0.987 67 D HN -0.023 nan 8.370 nan 0.000 0.412 68 V N 3.309 123.153 119.914 -0.117 0.000 2.567 68 V HA 0.384 4.506 4.120 0.003 0.000 0.298 68 V C 0.707 176.746 176.094 -0.091 0.000 1.047 68 V CA -0.914 61.326 62.300 -0.099 0.000 0.880 68 V CB 1.889 33.568 31.823 -0.241 0.000 1.009 68 V HN 0.186 nan 8.190 nan 0.000 0.429 69 R N 2.301 122.783 120.500 -0.031 0.000 2.615 69 R HA 0.506 4.848 4.340 0.003 0.000 0.270 69 R C 1.466 177.749 176.300 -0.028 0.000 1.081 69 R CA 0.259 56.328 56.100 -0.052 0.000 1.154 69 R CB 0.833 31.128 30.300 -0.008 0.000 1.063 69 R HN 0.862 nan 8.270 nan 0.000 0.519 70 A N 1.785 124.556 122.820 -0.080 0.000 2.019 70 A HA -0.182 4.140 4.320 0.003 0.000 0.219 70 A C 1.245 178.943 177.584 0.191 0.000 1.164 70 A CA 1.788 53.830 52.037 0.009 0.000 0.644 70 A CB -0.448 18.491 19.000 -0.100 0.000 0.805 70 A HN 0.876 nan 8.150 nan 0.000 0.449 71 D N -0.433 120.037 120.400 0.118 0.000 2.378 71 D HA -0.102 4.540 4.640 0.003 0.000 0.227 71 D C 1.261 177.628 176.300 0.113 0.000 1.012 71 D CA 0.697 54.769 54.000 0.119 0.000 0.905 71 D CB -0.474 40.373 40.800 0.078 0.000 0.895 71 D HN 0.621 nan 8.370 nan 0.000 0.532 72 Q N -0.266 119.616 119.800 0.136 0.000 2.282 72 Q HA 0.181 4.523 4.340 0.003 0.000 0.206 72 Q C -0.033 176.073 176.000 0.176 0.000 0.878 72 Q CA -0.285 55.609 55.803 0.152 0.000 0.944 72 Q CB 1.051 29.917 28.738 0.214 0.000 1.100 72 Q HN 0.270 nan 8.270 nan 0.000 0.509 73 I N 1.466 122.145 120.570 0.180 0.000 2.281 73 I HA 0.119 4.290 4.170 0.003 0.000 0.293 73 I C 1.095 177.234 176.117 0.038 0.000 1.085 73 I CA -0.098 61.290 61.300 0.146 0.000 1.257 73 I CB 0.501 38.661 38.000 0.268 0.000 1.430 73 I HN 0.075 nan 8.210 nan 0.000 0.489 74 A N 5.198 127.990 122.820 -0.047 0.000 2.067 74 A HA 0.360 4.682 4.320 0.003 0.000 0.219 74 A C 1.129 178.650 177.584 -0.105 0.000 1.158 74 A CA 1.148 53.145 52.037 -0.067 0.000 0.661 74 A CB -0.085 18.881 19.000 -0.057 0.000 0.801 74 A HN 0.797 nan 8.150 nan 0.000 0.452 75 G N -2.030 106.683 108.800 -0.145 0.000 2.506 75 G HA2 0.498 4.460 3.960 0.003 0.000 0.292 75 G HA3 0.498 4.460 3.960 0.003 0.000 0.292 75 G C -1.478 173.357 174.900 -0.108 0.000 1.425 75 G CA -0.670 44.355 45.100 -0.126 0.000 0.788 75 G HN 0.148 nan 8.290 nan 0.000 0.490 76 I N 0.550 121.069 120.570 -0.085 0.000 2.498 76 I HA 0.574 4.746 4.170 0.003 0.000 0.290 76 I C 0.444 176.569 176.117 0.015 0.000 1.032 76 I CA -0.857 60.415 61.300 -0.046 0.000 1.073 76 I CB 2.370 40.306 38.000 -0.105 0.000 1.251 76 I HN 0.665 nan 8.210 nan 0.000 0.426 77 G N 6.971 115.800 108.800 0.050 0.000 2.372 77 G HA2 0.746 4.708 3.960 0.003 0.000 0.323 77 G HA3 0.746 4.708 3.960 0.003 0.000 0.323 77 G C -0.782 174.162 174.900 0.074 0.000 1.152 77 G CA -0.375 44.769 45.100 0.073 0.000 0.906 77 G HN 0.499 nan 8.290 nan 0.000 0.460 78 I N 2.098 122.705 120.570 0.061 0.000 2.420 78 I HA 0.274 4.446 4.170 0.003 0.000 0.282 78 I C 0.049 176.191 176.117 0.042 0.000 1.019 78 I CA -0.463 60.867 61.300 0.051 0.000 1.130 78 I CB 2.056 40.072 38.000 0.025 0.000 1.262 78 I HN 0.416 nan 8.210 nan 0.000 0.454 79 T N 6.335 120.926 114.554 0.062 0.000 2.888 79 T HA 0.596 4.948 4.350 0.003 0.000 0.284 79 T C -0.758 173.981 174.700 0.065 0.000 1.017 79 T CA -0.477 61.655 62.100 0.053 0.000 1.022 79 T CB 1.321 70.228 68.868 0.065 0.000 1.013 79 T HN 0.877 nan 8.240 nan 0.000 0.465 80 N N 2.021 120.750 118.700 0.050 0.000 3.020 80 N HA 0.241 4.983 4.740 0.003 0.000 0.248 80 N C -1.432 174.110 175.510 0.054 0.000 1.480 80 N CA -1.020 52.075 53.050 0.074 0.000 0.874 80 N CB 1.401 39.939 38.487 0.086 0.000 1.433 80 N HN 0.704 nan 8.380 nan 0.000 0.530 81 Q N 0.970 120.843 119.800 0.121 0.000 2.289 81 Q HA 0.256 4.597 4.340 0.003 0.000 0.273 81 Q C -0.469 175.573 176.000 0.071 0.000 1.029 81 Q CA -0.064 55.811 55.803 0.119 0.000 0.896 81 Q CB 0.872 29.840 28.738 0.384 0.000 1.182 81 Q HN 0.348 nan 8.270 nan 0.000 0.385 82 R N 1.945 122.383 120.500 -0.103 0.000 2.580 82 R HA 0.108 4.450 4.340 0.003 0.000 0.267 82 R C 0.063 176.412 176.300 0.083 0.000 1.125 82 R CA -0.349 55.724 56.100 -0.045 0.000 1.188 82 R CB 0.387 30.601 30.300 -0.143 0.000 1.155 82 R HN 0.881 nan 8.270 nan 0.000 0.586 83 E N -1.476 118.801 120.200 0.127 0.000 5.235 83 E HA -0.238 4.114 4.350 0.003 0.000 0.181 83 E C -0.433 176.327 176.600 0.267 0.000 1.139 83 E CA 2.250 58.776 56.400 0.210 0.000 1.955 83 E CB -1.527 28.279 29.700 0.177 0.000 1.828 83 E HN 0.696 nan 8.360 nan 0.000 0.385 84 T N 2.492 117.236 114.554 0.316 0.000 2.709 84 T HA 0.112 4.464 4.350 0.003 0.000 0.269 84 T C 0.105 174.911 174.700 0.176 0.000 1.008 84 T CA 1.066 63.325 62.100 0.266 0.000 1.194 84 T CB 0.210 69.274 68.868 0.327 0.000 0.986 84 T HN 0.128 nan 8.240 nan 0.000 0.508 85 T N 3.976 118.623 114.554 0.155 0.000 2.829 85 T HA 0.538 4.890 4.350 0.003 0.000 0.282 85 T C -0.033 174.702 174.700 0.059 0.000 0.990 85 T CA -0.622 61.570 62.100 0.154 0.000 1.028 85 T CB 1.129 70.166 68.868 0.282 0.000 0.951 85 T HN 0.351 nan 8.240 nan 0.000 0.460 86 V N 3.424 123.323 119.914 -0.025 0.000 2.588 86 V HA 0.544 4.665 4.120 0.003 0.000 0.304 86 V C -0.578 175.560 176.094 0.073 0.000 1.042 86 V CA -0.806 61.466 62.300 -0.046 0.000 0.877 86 V CB 2.082 33.728 31.823 -0.295 0.000 0.996 86 V HN 0.687 nan 8.190 nan 0.000 0.425 87 V N 4.671 124.636 119.914 0.085 0.000 2.407 87 V HA 0.618 4.740 4.120 0.003 0.000 0.291 87 V C -0.793 175.347 176.094 0.076 0.000 1.018 87 V CA -0.481 61.825 62.300 0.010 0.000 0.842 87 V CB 1.359 33.202 31.823 0.034 0.000 0.996 87 V HN 1.032 nan 8.190 nan 0.000 0.426 88 W N 2.765 123.972 121.300 -0.154 0.000 2.962 88 W HA 0.759 5.421 4.660 0.003 0.000 0.341 88 W C -0.860 175.603 176.519 -0.093 0.000 1.155 88 W CA -1.135 56.142 57.345 -0.114 0.000 1.165 88 W CB 0.895 30.305 29.460 -0.083 0.000 1.435 88 W HN 0.472 nan 8.180 nan 0.000 0.546 89 D N 2.203 122.717 120.400 0.190 0.000 2.339 89 D HA 0.039 4.680 4.640 0.003 0.000 0.256 89 D C 1.424 177.854 176.300 0.217 0.000 1.214 89 D CA -0.014 54.060 54.000 0.124 0.000 0.877 89 D CB 1.354 42.266 40.800 0.187 0.000 1.111 89 D HN 0.590 nan 8.370 nan 0.000 0.478 90 K N 3.236 123.632 120.400 -0.007 0.000 2.089 90 K HA -0.294 4.027 4.320 0.003 0.000 0.210 90 K C 1.041 177.791 176.600 0.249 0.000 1.048 90 K CA 1.464 57.792 56.287 0.069 0.000 0.926 90 K CB -0.397 32.002 32.500 -0.169 0.000 0.714 90 K HN 0.483 nan 8.250 nan 0.000 0.448 91 H N 1.083 120.290 119.070 0.228 0.000 2.256 91 H HA -0.068 4.490 4.556 0.003 0.000 0.301 91 H C 2.636 178.096 175.328 0.221 0.000 1.062 91 H CA 2.465 58.631 56.048 0.196 0.000 1.283 91 H CB -0.623 29.209 29.762 0.117 0.000 1.379 91 H HN 0.532 nan 8.280 nan 0.000 0.493 92 T N -2.448 112.311 114.554 0.342 0.000 2.833 92 T HA -0.050 4.302 4.350 0.003 0.000 0.269 92 T C 1.992 176.875 174.700 0.304 0.000 1.054 92 T CA 1.257 63.514 62.100 0.262 0.000 1.135 92 T CB -0.702 68.293 68.868 0.212 0.000 0.869 92 T HN 0.701 nan 8.240 nan 0.000 0.466 93 G N 2.064 111.126 108.800 0.437 0.000 2.143 93 G HA2 -0.273 3.689 3.960 0.003 0.000 0.249 93 G HA3 -0.273 3.689 3.960 0.003 0.000 0.249 93 G C 0.059 175.225 174.900 0.444 0.000 0.981 93 G CA 0.159 45.593 45.100 0.556 0.000 0.665 93 G HN 1.055 nan 8.290 nan 0.000 0.528 94 R N -0.683 120.052 120.500 0.391 0.000 2.740 94 R HA 0.742 5.084 4.340 0.003 0.000 0.282 94 R C -3.105 173.366 176.300 0.285 0.000 0.969 94 R CA -2.326 53.977 56.100 0.338 0.000 0.918 94 R CB 1.488 31.930 30.300 0.237 0.000 1.175 94 R HN 0.041 nan 8.270 nan 0.000 0.464 95 P HA -0.003 nan 4.420 nan 0.000 0.267 95 P C 0.467 177.825 177.300 0.096 0.000 1.200 95 P CA -0.200 62.944 63.100 0.074 0.000 0.772 95 P CB 0.457 32.085 31.700 -0.121 0.000 0.855 96 I N -0.754 119.884 120.570 0.114 0.000 3.684 96 I HA 0.282 4.454 4.170 0.003 0.000 0.304 96 I C -0.142 176.084 176.117 0.182 0.000 1.278 96 I CA 0.523 61.894 61.300 0.118 0.000 1.272 96 I CB -0.208 37.850 38.000 0.097 0.000 1.029 96 I HN 0.184 nan 8.210 nan 0.000 0.458 97 Y N 0.213 120.508 120.300 -0.009 0.000 2.687 97 Y HA 0.367 4.919 4.550 0.003 0.000 0.338 97 Y C -0.449 175.432 175.900 -0.031 0.000 1.189 97 Y CA -1.186 56.898 58.100 -0.028 0.000 1.097 97 Y CB 0.813 39.317 38.460 0.073 0.000 1.342 97 Y HN 0.039 nan 8.280 nan 0.000 0.461 98 H N 1.898 120.568 119.070 -0.667 0.000 2.998 98 H HA 0.407 4.965 4.556 0.003 0.000 0.353 98 H C -0.006 175.263 175.328 -0.099 0.000 1.099 98 H CA 0.437 56.234 56.048 -0.419 0.000 1.393 98 H CB 0.723 30.134 29.762 -0.585 0.000 1.343 98 H HN 0.710 nan 8.280 nan 0.000 0.609 99 A N 3.407 126.261 122.820 0.056 0.000 2.440 99 A HA 0.200 4.522 4.320 0.003 0.000 0.251 99 A C 0.134 177.731 177.584 0.021 0.000 1.089 99 A CA -0.352 51.706 52.037 0.035 0.000 0.779 99 A CB -0.084 18.920 19.000 0.008 0.000 1.022 99 A HN 0.623 nan 8.150 nan 0.000 0.492 100 I N 3.901 124.484 120.570 0.021 0.000 2.291 100 I HA 0.114 4.286 4.170 0.003 0.000 0.292 100 I C 0.033 176.105 176.117 -0.075 0.000 1.064 100 I CA -0.443 60.808 61.300 -0.082 0.000 1.269 100 I CB 0.691 38.592 38.000 -0.166 0.000 1.418 100 I HN 0.345 nan 8.210 nan 0.000 0.485 101 V N 6.628 126.434 119.914 -0.181 0.000 3.139 101 V HA -0.120 4.002 4.120 0.003 0.000 0.307 101 V C 1.383 177.447 176.094 -0.050 0.000 1.095 101 V CA -0.090 62.105 62.300 -0.175 0.000 1.160 101 V CB 0.454 31.988 31.823 -0.483 0.000 1.003 101 V HN 0.918 nan 8.190 nan 0.000 0.489 102 W N 1.321 122.681 121.300 0.100 0.000 2.392 102 W HA -0.145 4.517 4.660 0.003 0.000 0.279 102 W C 1.359 177.996 176.519 0.196 0.000 1.225 102 W CA 0.972 58.440 57.345 0.204 0.000 1.233 102 W CB -0.731 28.944 29.460 0.357 0.000 1.122 102 W HN 0.655 nan 8.180 nan 0.000 0.561 103 Q N 1.166 120.657 119.800 -0.516 0.000 2.245 103 Q HA -0.043 4.299 4.340 0.003 0.000 0.201 103 Q C 1.426 177.202 176.000 -0.373 0.000 0.955 103 Q CA 0.605 56.062 55.803 -0.576 0.000 0.870 103 Q CB -0.094 28.171 28.738 -0.788 0.000 0.945 103 Q HN 0.063 nan 8.270 nan 0.000 0.461 104 S N 0.386 115.917 115.700 -0.283 0.000 2.554 104 S HA -0.067 4.404 4.470 0.003 0.000 0.290 104 S C 0.718 175.152 174.600 -0.277 0.000 1.309 104 S CA 0.236 58.280 58.200 -0.261 0.000 1.047 104 S CB 0.402 63.414 63.200 -0.313 0.000 0.828 104 S HN 0.220 nan 8.310 nan 0.000 0.509 105 R N 2.162 122.494 120.500 -0.279 0.000 2.596 105 R HA 0.090 4.432 4.340 0.003 0.000 0.369 105 R C 1.446 177.550 176.300 -0.327 0.000 1.042 105 R CA 0.044 56.005 56.100 -0.231 0.000 1.120 105 R CB -0.118 30.108 30.300 -0.123 0.000 1.353 105 R HN 0.881 nan 8.270 nan 0.000 0.564 106 Q N 0.107 119.499 119.800 -0.681 0.000 2.436 106 Q HA -0.037 4.304 4.340 0.003 0.000 0.209 106 Q C 0.649 176.334 176.000 -0.525 0.000 0.965 106 Q CA 1.543 56.715 55.803 -1.053 0.000 0.910 106 Q CB -0.035 27.345 28.738 -2.262 0.000 0.980 106 Q HN 0.057 nan 8.270 nan 0.000 0.491 107 T N -3.473 110.868 114.554 -0.356 0.000 3.122 107 T HA 0.073 4.424 4.350 0.003 0.000 0.250 107 T C 1.396 176.096 174.700 0.000 0.000 1.067 107 T CA 0.162 62.221 62.100 -0.068 0.000 0.966 107 T CB 0.569 69.386 68.868 -0.086 0.000 1.002 107 T HN 0.141 nan 8.240 nan 0.000 0.542 108 Q N 3.358 123.142 119.800 -0.027 0.000 2.029 108 Q HA -0.226 4.115 4.340 0.003 0.000 0.209 108 Q C 2.389 178.411 176.000 0.036 0.000 0.999 108 Q CA 2.942 58.752 55.803 0.011 0.000 0.857 108 Q CB -0.954 27.796 28.738 0.019 0.000 0.926 108 Q HN 0.713 nan 8.270 nan 0.000 0.415 109 S N -0.362 115.370 115.700 0.054 0.000 2.374 109 S HA -0.224 4.247 4.470 0.003 0.000 0.227 109 S C 2.030 176.651 174.600 0.035 0.000 1.037 109 S CA 1.615 59.844 58.200 0.049 0.000 1.024 109 S CB -0.944 62.291 63.200 0.059 0.000 0.861 109 S HN 0.498 nan 8.310 nan 0.000 0.456 110 I N 1.509 122.103 120.570 0.040 0.000 2.163 110 I HA -0.236 3.936 4.170 0.003 0.000 0.243 110 I C 2.735 178.850 176.117 -0.003 0.000 1.085 110 I CA 1.374 62.684 61.300 0.017 0.000 1.347 110 I CB -0.928 37.092 38.000 0.034 0.000 1.044 110 I HN 0.435 nan 8.210 nan 0.000 0.408 111 C N 0.229 119.530 119.300 0.002 0.000 2.413 111 C HA -0.145 4.317 4.460 0.003 0.000 0.276 111 C C 3.205 178.201 174.990 0.011 0.000 1.248 111 C CA 1.233 60.244 59.018 -0.011 0.000 1.742 111 C CB -1.078 26.673 27.740 0.018 0.000 2.017 111 C HN 0.512 nan 8.230 nan 0.000 0.481 112 S N 0.560 116.276 115.700 0.027 0.000 2.356 112 S HA -0.175 4.297 4.470 0.003 0.000 0.223 112 S C 1.782 176.405 174.600 0.039 0.000 1.032 112 S CA 1.290 59.512 58.200 0.038 0.000 1.005 112 S CB -0.398 62.825 63.200 0.038 0.000 0.867 112 S HN 0.666 nan 8.310 nan 0.000 0.449 113 E N 1.111 121.327 120.200 0.027 0.000 2.070 113 E HA -0.166 4.186 4.350 0.003 0.000 0.197 113 E C 2.152 178.778 176.600 0.042 0.000 1.004 113 E CA 1.115 57.530 56.400 0.026 0.000 0.805 113 E CB -0.456 29.246 29.700 0.003 0.000 0.744 113 E HN 0.452 nan 8.360 nan 0.000 0.451 114 L N 0.809 122.046 121.223 0.024 0.000 2.046 114 L HA -0.207 4.135 4.340 0.003 0.000 0.208 114 L C 2.553 179.530 176.870 0.180 0.000 1.077 114 L CA 1.293 56.167 54.840 0.058 0.000 0.747 114 L CB -0.410 41.644 42.059 -0.009 0.000 0.896 114 L HN 0.061 nan 8.230 nan 0.000 0.432 115 K N -0.178 120.291 120.400 0.114 0.000 2.032 115 K HA -0.262 4.060 4.320 0.003 0.000 0.209 115 K C 2.145 178.820 176.600 0.125 0.000 1.048 115 K CA 1.526 57.885 56.287 0.122 0.000 0.927 115 K CB -0.170 32.378 32.500 0.079 0.000 0.712 115 K HN 0.308 nan 8.250 nan 0.000 0.441 116 Q N 0.591 120.453 119.800 0.104 0.000 2.437 116 Q HA -0.128 4.214 4.340 0.003 0.000 0.210 116 Q C 1.086 177.155 176.000 0.114 0.000 0.972 116 Q CA 0.964 56.820 55.803 0.088 0.000 0.903 116 Q CB 0.311 29.088 28.738 0.065 0.000 0.967 116 Q HN 0.355 nan 8.270 nan 0.000 0.486 117 Q N -1.396 118.520 119.800 0.193 0.000 2.319 117 Q HA 0.162 4.504 4.340 0.003 0.000 0.202 117 Q C 0.337 176.481 176.000 0.240 0.000 0.896 117 Q CA 0.309 56.280 55.803 0.281 0.000 0.942 117 Q CB 1.011 30.000 28.738 0.418 0.000 1.083 117 Q HN 0.423 nan 8.270 nan 0.000 0.510 118 G N 0.809 109.709 108.800 0.167 0.000 2.298 118 G HA2 -0.288 3.674 3.960 0.003 0.000 0.287 118 G HA3 -0.288 3.674 3.960 0.003 0.000 0.287 118 G C -0.110 174.742 174.900 -0.079 0.000 1.075 118 G CA 0.149 45.263 45.100 0.024 0.000 0.960 118 G HN 0.485 nan 8.290 nan 0.000 0.502 119 Y N -1.217 119.150 120.300 0.112 0.000 2.442 119 Y HA 0.249 4.801 4.550 0.003 0.000 0.250 119 Y C 2.259 178.328 175.900 0.282 0.000 1.113 119 Y CA 0.631 58.839 58.100 0.181 0.000 1.273 119 Y CB 0.438 39.071 38.460 0.288 0.000 1.138 119 Y HN 0.499 nan 8.280 nan 0.000 0.522 120 E N 0.679 121.066 120.200 0.313 0.000 2.130 120 E HA -0.335 4.017 4.350 0.003 0.000 0.196 120 E C 1.993 178.710 176.600 0.195 0.000 0.998 120 E CA 1.522 58.067 56.400 0.241 0.000 0.806 120 E CB 0.154 29.925 29.700 0.119 0.000 0.738 120 E HN 0.311 nan 8.360 nan 0.000 0.459 121 Q N 0.005 119.871 119.800 0.111 0.000 2.119 121 Q HA -0.109 4.233 4.340 0.003 0.000 0.201 121 Q C 1.909 177.935 176.000 0.043 0.000 0.972 121 Q CA 2.124 57.957 55.803 0.051 0.000 0.847 121 Q CB -0.453 28.287 28.738 0.002 0.000 0.903 121 Q HN 0.223 nan 8.270 nan 0.000 0.433 122 T N 0.034 114.614 114.554 0.044 0.000 2.622 122 T HA -0.139 4.212 4.350 0.003 0.000 0.266 122 T C 1.290 175.959 174.700 -0.052 0.000 1.047 122 T CA 1.666 63.738 62.100 -0.048 0.000 1.159 122 T CB -0.530 68.271 68.868 -0.111 0.000 0.863 122 T HN 0.300 nan 8.240 nan 0.000 0.422 123 F N 1.470 121.439 119.950 0.031 0.000 2.250 123 F HA -0.060 4.469 4.527 0.003 0.000 0.301 123 F C 2.581 178.363 175.800 -0.029 0.000 1.077 123 F CA 0.979 58.982 58.000 0.004 0.000 1.348 123 F CB -0.330 38.670 39.000 0.000 0.000 1.040 123 F HN 0.022 nan 8.300 nan 0.000 0.509 124 R N 0.170 120.754 120.500 0.141 0.000 2.057 124 R HA -0.124 4.218 4.340 0.003 0.000 0.229 124 R C 1.709 178.036 176.300 0.045 0.000 1.136 124 R CA 1.627 57.760 56.100 0.055 0.000 0.952 124 R CB -0.598 29.718 30.300 0.027 0.000 0.848 124 R HN 0.197 nan 8.270 nan 0.000 0.430 125 D N 0.476 120.883 120.400 0.011 0.000 2.218 125 D HA -0.114 4.528 4.640 0.003 0.000 0.204 125 D C 1.561 177.858 176.300 -0.004 0.000 0.976 125 D CA 1.302 55.279 54.000 -0.040 0.000 0.853 125 D CB 0.047 40.791 40.800 -0.092 0.000 0.939 125 D HN 0.233 nan 8.370 nan 0.000 0.481 126 K N -0.470 119.946 120.400 0.028 0.000 2.121 126 K HA 0.029 4.351 4.320 0.003 0.000 0.203 126 K C 2.111 178.786 176.600 0.125 0.000 1.041 126 K CA 1.309 57.635 56.287 0.065 0.000 0.969 126 K CB 0.079 32.553 32.500 -0.044 0.000 0.799 126 K HN 0.184 nan 8.250 nan 0.000 0.456 127 T N -2.843 111.765 114.554 0.090 0.000 3.051 127 T HA 0.157 4.509 4.350 0.003 0.000 0.255 127 T C 1.443 176.155 174.700 0.019 0.000 1.085 127 T CA 0.586 62.727 62.100 0.068 0.000 1.109 127 T CB 0.458 69.361 68.868 0.057 0.000 0.921 127 T HN 0.356 nan 8.240 nan 0.000 0.488 128 G N 1.148 109.968 108.800 0.033 0.000 2.148 128 G HA2 -0.210 3.752 3.960 0.003 0.000 0.254 128 G HA3 -0.210 3.752 3.960 0.003 0.000 0.254 128 G C 0.127 174.982 174.900 -0.075 0.000 0.981 128 G CA 0.651 45.757 45.100 0.011 0.000 0.670 128 G HN 0.590 nan 8.290 nan 0.000 0.528 129 L N -1.494 119.623 121.223 -0.177 0.000 2.727 129 L HA 0.943 5.285 4.340 0.003 0.000 0.210 129 L C 0.678 177.382 176.870 -0.276 0.000 1.934 129 L CA -0.542 54.060 54.840 -0.397 0.000 2.874 129 L CB 0.161 41.618 42.059 -1.004 0.000 2.806 129 L HN 0.579 nan 8.230 nan 0.000 0.676 130 L N -2.473 118.567 121.223 -0.306 0.000 3.079 130 L HA 0.343 4.685 4.340 0.003 0.000 0.278 130 L C -1.282 175.561 176.870 -0.045 0.000 1.026 130 L CA -0.540 54.221 54.840 -0.131 0.000 0.963 130 L CB 1.071 43.007 42.059 -0.205 0.000 1.526 130 L HN 0.194 nan 8.230 nan 0.000 0.397 131 L N 1.954 123.151 121.223 -0.042 0.000 2.480 131 L HA 0.369 4.711 4.340 0.003 0.000 0.243 131 L C -0.348 176.573 176.870 0.086 0.000 1.315 131 L CA 0.351 55.159 54.840 -0.053 0.000 1.231 131 L CB -0.785 41.213 42.059 -0.102 0.000 1.444 131 L HN 0.585 nan 8.230 nan 0.000 0.409 132 D N 1.413 121.953 120.400 0.232 0.000 2.269 132 D HA 0.279 4.921 4.640 0.003 0.000 0.244 132 D C -2.062 174.369 176.300 0.218 0.000 0.992 132 D CA -1.874 52.290 54.000 0.274 0.000 0.894 132 D CB 3.051 44.116 40.800 0.442 0.000 1.248 132 D HN -0.036 nan 8.370 nan 0.000 0.468 133 P HA -0.070 nan 4.420 nan 0.000 0.236 133 P C 0.840 178.183 177.300 0.072 0.000 1.172 133 P CA 0.399 63.529 63.100 0.049 0.000 0.759 133 P CB -0.172 31.503 31.700 -0.041 0.000 0.843 134 Y N 0.315 120.549 120.300 -0.109 0.000 2.352 134 Y HA -0.016 4.536 4.550 0.004 0.000 0.292 134 Y C 0.472 176.179 175.900 -0.323 0.000 1.136 134 Y CA 0.056 58.018 58.100 -0.229 0.000 1.227 134 Y CB -0.744 37.545 38.460 -0.285 0.000 0.991 134 Y HN -0.207 nan 8.280 nan 0.000 0.545 135 F N -1.484 118.553 119.950 0.145 0.000 2.440 135 F HA 0.554 5.083 4.527 0.003 0.000 0.328 135 F C 1.476 177.317 175.800 0.068 0.000 1.070 135 F CA -0.496 57.510 58.000 0.010 0.000 1.011 135 F CB 0.414 39.397 39.000 -0.029 0.000 1.226 135 F HN -0.160 nan 8.300 nan 0.000 0.491 136 A N 1.704 124.697 122.820 0.288 0.000 1.865 136 A HA -0.035 4.286 4.320 0.003 0.000 0.217 136 A C 2.381 180.048 177.584 0.139 0.000 1.191 136 A CA 2.099 54.286 52.037 0.251 0.000 0.623 136 A CB -1.616 17.613 19.000 0.381 0.000 0.826 136 A HN 1.000 nan 8.150 nan 0.000 0.444 137 G N -0.075 108.774 108.800 0.082 0.000 2.766 137 G HA2 -0.456 3.506 3.960 0.003 0.000 0.222 137 G HA3 -0.456 3.506 3.960 0.003 0.000 0.222 137 G C 1.810 176.713 174.900 0.004 0.000 1.225 137 G CA 3.319 48.417 45.100 -0.004 0.000 0.784 137 G HN 0.923 nan 8.290 nan 0.000 0.631 138 T N -0.496 114.076 114.554 0.029 0.000 2.737 138 T HA -0.114 4.238 4.350 0.003 0.000 0.269 138 T C 2.137 176.879 174.700 0.070 0.000 1.040 138 T CA 1.854 63.973 62.100 0.031 0.000 1.142 138 T CB -0.313 68.567 68.868 0.021 0.000 0.861 138 T HN 0.488 nan 8.240 nan 0.000 0.456 139 K N 0.786 121.223 120.400 0.062 0.000 2.057 139 K HA 0.001 4.323 4.320 0.003 0.000 0.207 139 K C 2.427 179.104 176.600 0.128 0.000 1.049 139 K CA 1.236 57.556 56.287 0.055 0.000 0.931 139 K CB -0.620 31.909 32.500 0.047 0.000 0.714 139 K HN 0.231 nan 8.250 nan 0.000 0.440 140 V N 2.076 122.048 119.914 0.097 0.000 2.220 140 V HA -0.314 3.807 4.120 0.003 0.000 0.246 140 V C 2.418 178.541 176.094 0.050 0.000 1.049 140 V CA 1.991 64.332 62.300 0.069 0.000 1.003 140 V CB -0.519 31.258 31.823 -0.077 0.000 0.634 140 V HN 0.355 nan 8.190 nan 0.000 0.444 141 K N -1.210 119.200 120.400 0.016 0.000 2.089 141 K HA -0.313 4.009 4.320 0.003 0.000 0.210 141 K C 2.010 178.618 176.600 0.014 0.000 1.048 141 K CA 2.452 58.735 56.287 -0.007 0.000 0.926 141 K CB -0.419 32.071 32.500 -0.017 0.000 0.714 141 K HN 0.572 nan 8.250 nan 0.000 0.448 142 W N 1.388 122.619 121.300 -0.115 0.000 2.318 142 W HA -0.229 4.432 4.660 0.003 0.000 0.313 142 W C 1.653 178.060 176.519 -0.188 0.000 1.221 142 W CA 2.040 59.295 57.345 -0.150 0.000 1.266 142 W CB -0.156 29.197 29.460 -0.178 0.000 1.150 142 W HN 0.046 nan 8.180 nan 0.000 0.496 143 I N 0.102 120.815 120.570 0.239 0.000 2.202 143 I HA -0.338 3.833 4.170 0.003 0.000 0.242 143 I C 2.330 178.381 176.117 -0.110 0.000 1.091 143 I CA 1.322 62.656 61.300 0.056 0.000 1.368 143 I CB -0.877 37.181 38.000 0.097 0.000 1.058 143 I HN 0.010 nan 8.210 nan 0.000 0.410 144 L N 0.260 121.437 121.223 -0.076 0.000 2.191 144 L HA -0.224 4.118 4.340 0.003 0.000 0.212 144 L C 1.773 178.554 176.870 -0.149 0.000 1.103 144 L CA 1.138 55.919 54.840 -0.098 0.000 0.769 144 L CB -0.560 41.452 42.059 -0.080 0.000 0.908 144 L HN 0.276 nan 8.230 nan 0.000 0.438 145 D N -0.928 119.343 120.400 -0.215 0.000 2.277 145 D HA -0.043 4.599 4.640 0.003 0.000 0.209 145 D C 1.661 177.746 176.300 -0.358 0.000 0.970 145 D CA 0.694 54.538 54.000 -0.259 0.000 0.874 145 D CB 0.059 40.700 40.800 -0.265 0.000 0.982 145 D HN 0.238 nan 8.370 nan 0.000 0.504 146 N N -0.144 118.220 118.700 -0.560 0.000 2.220 146 N HA 0.049 4.791 4.740 0.003 0.000 0.195 146 N C -0.251 175.002 175.510 -0.428 0.000 1.123 146 N CA 0.113 52.770 53.050 -0.654 0.000 0.874 146 N CB 1.877 39.540 38.487 -1.373 0.000 0.995 146 N HN -0.027 nan 8.380 nan 0.000 0.498 147 V N 2.079 121.805 119.914 -0.313 0.000 2.364 147 V HA 0.125 4.247 4.120 0.003 0.000 0.272 147 V C 0.395 176.434 176.094 -0.091 0.000 1.036 147 V CA -0.899 61.312 62.300 -0.150 0.000 0.880 147 V CB 1.425 33.196 31.823 -0.087 0.000 0.991 147 V HN 0.033 nan 8.190 nan 0.000 0.460 148 E N 4.024 124.192 120.200 -0.053 0.000 2.558 148 E HA 0.285 4.636 4.350 0.003 0.000 0.255 148 E C 1.284 177.867 176.600 -0.027 0.000 0.968 148 E CA 1.400 57.776 56.400 -0.039 0.000 0.939 148 E CB 0.164 29.854 29.700 -0.018 0.000 0.921 148 E HN 1.002 nan 8.360 nan 0.000 0.477 149 G N 3.058 111.837 108.800 -0.034 0.000 2.184 149 G HA2 -0.377 3.585 3.960 0.003 0.000 0.264 149 G HA3 -0.377 3.585 3.960 0.003 0.000 0.264 149 G C 1.122 176.004 174.900 -0.030 0.000 0.975 149 G CA 0.695 45.779 45.100 -0.026 0.000 0.642 149 G HN 0.934 nan 8.290 nan 0.000 0.536 150 A N 0.028 122.823 122.820 -0.041 0.000 1.908 150 A HA -0.002 4.320 4.320 0.003 0.000 0.218 150 A C 2.361 179.914 177.584 -0.052 0.000 1.181 150 A CA 2.202 54.212 52.037 -0.045 0.000 0.627 150 A CB -0.410 18.552 19.000 -0.063 0.000 0.818 150 A HN 0.409 nan 8.150 nan 0.000 0.445 151 R N -0.570 119.894 120.500 -0.060 0.000 2.066 151 R HA -0.106 4.236 4.340 0.003 0.000 0.232 151 R C 2.067 178.338 176.300 -0.048 0.000 1.131 151 R CA 1.659 57.724 56.100 -0.059 0.000 0.955 151 R CB -0.521 29.741 30.300 -0.065 0.000 0.851 151 R HN 0.605 nan 8.270 nan 0.000 0.432 152 E N 0.697 120.873 120.200 -0.040 0.000 2.070 152 E HA -0.194 4.158 4.350 0.003 0.000 0.197 152 E C 1.959 178.542 176.600 -0.028 0.000 1.004 152 E CA 1.635 58.016 56.400 -0.031 0.000 0.805 152 E CB -0.048 29.637 29.700 -0.025 0.000 0.744 152 E HN 0.301 nan 8.360 nan 0.000 0.451 153 K N -0.080 120.303 120.400 -0.027 0.000 2.076 153 K HA 0.095 4.417 4.320 0.003 0.000 0.204 153 K C 2.241 178.819 176.600 -0.037 0.000 1.051 153 K CA 0.935 57.208 56.287 -0.022 0.000 0.949 153 K CB -0.124 32.368 32.500 -0.012 0.000 0.726 153 K HN 0.109 nan 8.250 nan 0.000 0.443 154 A N 2.070 124.859 122.820 -0.052 0.000 1.978 154 A HA -0.187 4.135 4.320 0.003 0.000 0.220 154 A C 1.501 179.045 177.584 -0.065 0.000 1.170 154 A CA 1.438 53.432 52.037 -0.072 0.000 0.636 154 A CB -0.300 18.653 19.000 -0.077 0.000 0.810 154 A HN 0.328 nan 8.150 nan 0.000 0.448 155 E N -0.649 119.521 120.200 -0.051 0.000 2.403 155 E HA 0.073 4.425 4.350 0.003 0.000 0.188 155 E C 0.129 176.710 176.600 -0.032 0.000 1.056 155 E CA -0.097 56.276 56.400 -0.044 0.000 0.892 155 E CB -0.094 29.581 29.700 -0.041 0.000 1.049 155 E HN 0.728 nan 8.360 nan 0.000 0.465 156 N N -0.479 118.205 118.700 -0.027 0.000 2.170 156 N HA 0.076 4.818 4.740 0.003 0.000 0.222 156 N C 0.768 176.276 175.510 -0.003 0.000 1.218 156 N CA 0.169 53.213 53.050 -0.011 0.000 0.889 156 N CB 1.455 39.941 38.487 -0.003 0.000 1.083 156 N HN 0.168 nan 8.380 nan 0.000 0.520 157 G N 1.611 110.396 108.800 -0.026 0.000 2.162 157 G HA2 -0.259 3.703 3.960 0.003 0.000 0.260 157 G HA3 -0.259 3.703 3.960 0.003 0.000 0.260 157 G C 0.408 175.287 174.900 -0.036 0.000 0.976 157 G CA 0.451 45.528 45.100 -0.038 0.000 0.655 157 G HN 0.311 nan 8.290 nan 0.000 0.533 158 D N -0.035 120.363 120.400 -0.003 0.000 2.363 158 D HA 0.154 4.795 4.640 0.003 0.000 0.220 158 D C 1.404 177.672 176.300 -0.053 0.000 0.994 158 D CA 0.677 54.706 54.000 0.048 0.000 0.890 158 D CB 0.300 41.146 40.800 0.077 0.000 0.906 158 D HN 0.510 nan 8.370 nan 0.000 0.530 159 L N 0.165 121.298 121.223 -0.149 0.000 2.319 159 L HA 0.517 4.859 4.340 0.003 0.000 0.267 159 L C -0.493 176.099 176.870 -0.463 0.000 1.011 159 L CA -0.828 53.846 54.840 -0.277 0.000 0.818 159 L CB 2.334 44.274 42.059 -0.199 0.000 1.316 159 L HN -0.302 nan 8.230 nan 0.000 0.432 160 L N 1.710 122.445 121.223 -0.815 0.000 2.409 160 L HA 0.433 4.775 4.340 0.003 0.000 0.272 160 L C -0.761 175.456 176.870 -1.089 0.000 0.980 160 L CA -0.418 53.777 54.840 -1.074 0.000 0.826 160 L CB 2.327 43.347 42.059 -1.731 0.000 1.268 160 L HN 0.375 nan 8.230 nan 0.000 0.407 161 F N 2.424 122.010 119.950 -0.606 0.000 2.378 161 F HA 0.819 5.348 4.527 0.003 0.000 0.319 161 F C 0.412 176.110 175.800 -0.171 0.000 1.155 161 F CA -0.123 57.662 58.000 -0.358 0.000 1.157 161 F CB 1.633 40.507 39.000 -0.209 0.000 1.252 161 F HN 0.388 nan 8.300 nan 0.000 0.550 162 G N 1.702 109.575 108.800 -1.545 0.000 2.503 162 G HA2 0.417 4.379 3.960 0.003 0.000 0.305 162 G HA3 0.417 4.379 3.960 0.003 0.000 0.305 162 G C -1.187 173.254 174.900 -0.766 0.000 1.575 162 G CA -0.405 44.130 45.100 -0.941 0.000 0.890 162 G HN 0.908 nan 8.290 nan 0.000 0.612 163 T N 0.052 114.321 114.554 -0.475 0.000 2.816 163 T HA 0.415 4.767 4.350 0.003 0.000 0.282 163 T C 1.685 176.393 174.700 0.014 0.000 0.993 163 T CA -0.456 61.579 62.100 -0.109 0.000 0.994 163 T CB 1.031 69.925 68.868 0.044 0.000 1.025 163 T HN 0.262 nan 8.240 nan 0.000 0.529 164 I N 2.316 122.936 120.570 0.083 0.000 2.181 164 I HA -0.243 3.929 4.170 0.003 0.000 0.247 164 I C 2.444 178.640 176.117 0.132 0.000 1.081 164 I CA 1.659 63.049 61.300 0.150 0.000 1.340 164 I CB -0.929 37.167 38.000 0.160 0.000 1.036 164 I HN 0.894 nan 8.210 nan 0.000 0.417 165 D N -0.696 119.739 120.400 0.059 0.000 2.106 165 D HA -0.224 4.418 4.640 0.003 0.000 0.191 165 D C 1.862 178.158 176.300 -0.006 0.000 0.997 165 D CA 2.337 56.339 54.000 0.002 0.000 0.834 165 D CB -1.199 39.568 40.800 -0.055 0.000 0.956 165 D HN 0.300 nan 8.370 nan 0.000 0.448 166 T N -0.048 114.514 114.554 0.013 0.000 2.720 166 T HA -0.175 4.177 4.350 0.003 0.000 0.268 166 T C 1.531 176.331 174.700 0.167 0.000 1.037 166 T CA 1.209 63.344 62.100 0.059 0.000 1.144 166 T CB -0.645 68.243 68.868 0.033 0.000 0.864 166 T HN 0.412 nan 8.240 nan 0.000 0.444 167 W N 1.748 122.982 121.300 -0.110 0.000 2.355 167 W HA -0.080 4.582 4.660 0.003 0.000 0.309 167 W C 1.650 177.992 176.519 -0.295 0.000 1.206 167 W CA 0.748 57.865 57.345 -0.380 0.000 1.284 167 W CB -0.385 28.857 29.460 -0.363 0.000 1.145 167 W HN 0.229 nan 8.180 nan 0.000 0.502 168 L N 0.332 121.441 121.223 -0.190 0.000 1.988 168 L HA -0.257 4.085 4.340 0.003 0.000 0.207 168 L C 2.483 179.193 176.870 -0.268 0.000 1.071 168 L CA 1.319 56.007 54.840 -0.253 0.000 0.744 168 L CB -1.500 40.564 42.059 0.009 0.000 0.893 168 L HN -0.219 nan 8.230 nan 0.000 0.433 169 V N -1.089 118.744 119.914 -0.134 0.000 2.392 169 V HA -0.315 3.807 4.120 0.003 0.000 0.249 169 V C 2.088 178.111 176.094 -0.118 0.000 1.059 169 V CA 2.061 64.293 62.300 -0.113 0.000 1.051 169 V CB -0.632 31.128 31.823 -0.105 0.000 0.658 169 V HN 0.593 nan 8.190 nan 0.000 0.455 170 W N 1.058 122.182 121.300 -0.292 0.000 2.354 170 W HA -0.143 4.519 4.660 0.003 0.000 0.315 170 W C 2.559 178.779 176.519 -0.499 0.000 1.206 170 W CA 1.744 58.929 57.345 -0.267 0.000 1.290 170 W CB -0.131 29.257 29.460 -0.120 0.000 1.152 170 W HN -0.020 nan 8.180 nan 0.000 0.489 171 K N 0.023 119.988 120.400 -0.725 0.000 2.002 171 K HA -0.200 4.122 4.320 0.003 0.000 0.209 171 K C 1.945 177.969 176.600 -0.960 0.000 1.048 171 K CA 1.557 57.106 56.287 -1.230 0.000 0.930 171 K CB -1.497 29.613 32.500 -2.317 0.000 0.714 171 K HN 0.250 nan 8.250 nan 0.000 0.438 172 L N 1.922 122.713 121.223 -0.720 0.000 2.131 172 L HA -0.126 4.216 4.340 0.003 0.000 0.210 172 L C 2.029 178.776 176.870 -0.205 0.000 1.092 172 L CA 1.916 56.622 54.840 -0.223 0.000 0.759 172 L CB -0.686 41.367 42.059 -0.010 0.000 0.903 172 L HN 0.225 nan 8.230 nan 0.000 0.435 173 S N -1.089 114.451 115.700 -0.266 0.000 2.650 173 S HA 0.239 4.711 4.470 0.003 0.000 0.219 173 S C 1.405 175.833 174.600 -0.287 0.000 0.960 173 S CA 0.149 58.215 58.200 -0.223 0.000 0.925 173 S CB -0.733 62.366 63.200 -0.169 0.000 0.775 173 S HN 0.752 nan 8.310 nan 0.000 0.525 174 G N 2.272 110.852 108.800 -0.366 0.000 2.249 174 G HA2 -0.319 3.643 3.960 0.003 0.000 0.273 174 G HA3 -0.319 3.643 3.960 0.003 0.000 0.273 174 G C 0.355 174.956 174.900 -0.499 0.000 1.036 174 G CA 0.174 45.062 45.100 -0.352 0.000 0.824 174 G HN 0.643 nan 8.290 nan 0.000 0.504 175 K N -3.414 116.463 120.400 -0.871 0.000 3.467 175 K HA -0.276 4.046 4.320 0.003 0.000 0.309 175 K C 1.869 178.185 176.600 -0.474 0.000 1.350 175 K CA 1.386 56.962 56.287 -1.184 0.000 0.934 175 K CB -1.944 29.986 32.500 -0.949 0.000 1.312 175 K HN 1.397 nan 8.250 nan 0.000 0.461 176 A N 0.724 123.365 122.820 -0.298 0.000 1.970 176 A HA 0.358 4.680 4.320 0.003 0.000 0.216 176 A C 0.973 178.559 177.584 0.003 0.000 1.170 176 A CA 1.288 53.262 52.037 -0.106 0.000 0.645 176 A CB 0.193 19.139 19.000 -0.090 0.000 0.816 176 A HN 0.487 nan 8.150 nan 0.000 0.447 177 A N -0.674 122.162 122.820 0.027 0.000 2.343 177 A HA 0.574 4.895 4.320 0.003 0.000 0.308 177 A C -0.649 177.155 177.584 0.367 0.000 1.092 177 A CA -0.366 51.765 52.037 0.157 0.000 0.751 177 A CB 0.404 19.464 19.000 0.099 0.000 1.203 177 A HN 0.431 nan 8.150 nan 0.000 0.452 178 H N 3.920 123.172 119.070 0.303 0.000 2.418 178 H HA 0.492 5.050 4.556 0.003 0.000 0.238 178 H C -1.188 174.251 175.328 0.186 0.000 1.403 178 H CA -0.338 55.917 56.048 0.344 0.000 1.419 178 H CB 0.070 30.033 29.762 0.335 0.000 1.463 178 H HN 0.699 nan 8.280 nan 0.000 0.515 179 I N -0.139 120.401 120.570 -0.051 0.000 3.294 179 I HA 0.696 4.868 4.170 0.003 0.000 0.311 179 I C -0.462 175.542 176.117 -0.187 0.000 1.111 179 I CA -0.995 60.238 61.300 -0.111 0.000 0.976 179 I CB 1.982 39.953 38.000 -0.047 0.000 1.260 179 I HN 0.181 nan 8.210 nan 0.000 0.474 180 T N 0.016 114.457 114.554 -0.188 0.000 2.762 180 T HA 0.539 4.891 4.350 0.003 0.000 0.301 180 T C -2.009 172.521 174.700 -0.283 0.000 1.299 180 T CA -0.371 61.599 62.100 -0.217 0.000 1.005 180 T CB 1.235 70.043 68.868 -0.100 0.000 1.377 180 T HN 1.099 nan 8.240 nan 0.000 0.504 181 D N 0.087 120.318 120.400 -0.282 0.000 2.506 181 D HA 0.293 4.935 4.640 0.003 0.000 0.254 181 D C 0.715 176.766 176.300 -0.414 0.000 1.089 181 D CA -0.542 53.269 54.000 -0.315 0.000 1.050 181 D CB 0.314 41.040 40.800 -0.123 0.000 1.221 181 D HN 0.538 nan 8.370 nan 0.000 0.589 182 Y N 0.284 120.425 120.300 -0.264 0.000 2.145 182 Y HA -0.216 4.336 4.550 0.003 0.000 0.286 182 Y C 2.942 178.628 175.900 -0.356 0.000 1.145 182 Y CA 2.083 59.937 58.100 -0.408 0.000 1.148 182 Y CB -0.838 37.463 38.460 -0.265 0.000 0.981 182 Y HN 0.488 nan 8.280 nan 0.000 0.507 183 S N 0.122 115.792 115.700 -0.050 0.000 2.359 183 S HA -0.240 4.232 4.470 0.003 0.000 0.224 183 S C 1.871 176.421 174.600 -0.084 0.000 1.035 183 S CA 1.576 59.742 58.200 -0.057 0.000 1.018 183 S CB -0.726 62.468 63.200 -0.009 0.000 0.876 183 S HN 0.457 nan 8.310 nan 0.000 0.448 184 N N 2.519 121.159 118.700 -0.100 0.000 2.084 184 N HA 0.040 4.782 4.740 0.003 0.000 0.190 184 N C 2.091 177.556 175.510 -0.076 0.000 1.030 184 N CA 1.479 54.489 53.050 -0.067 0.000 0.849 184 N CB -0.911 37.541 38.487 -0.058 0.000 1.012 184 N HN 0.606 nan 8.380 nan 0.000 0.423 185 A N 1.126 123.797 122.820 -0.247 0.000 1.908 185 A HA -0.158 4.164 4.320 0.003 0.000 0.218 185 A C 2.288 179.726 177.584 -0.243 0.000 1.181 185 A CA 2.127 53.928 52.037 -0.393 0.000 0.627 185 A CB -0.825 17.456 19.000 -1.198 0.000 0.818 185 A HN 0.474 nan 8.150 nan 0.000 0.445 186 S N -0.883 114.681 115.700 -0.227 0.000 2.547 186 S HA -0.049 4.423 4.470 0.003 0.000 0.235 186 S C 1.315 175.943 174.600 0.048 0.000 0.980 186 S CA 0.728 58.942 58.200 0.024 0.000 0.941 186 S CB -0.181 63.035 63.200 0.027 0.000 0.763 186 S HN 0.526 nan 8.310 nan 0.000 0.532 187 R N 1.187 121.721 120.500 0.057 0.000 2.432 187 R HA 0.194 4.536 4.340 0.003 0.000 0.260 187 R C 1.563 177.980 176.300 0.195 0.000 0.935 187 R CA 0.894 57.059 56.100 0.109 0.000 1.080 187 R CB -0.755 29.604 30.300 0.097 0.000 1.155 187 R HN 0.735 nan 8.270 nan 0.000 0.531 188 T N -2.187 112.494 114.554 0.212 0.000 3.051 188 T HA 0.166 4.518 4.350 0.003 0.000 0.255 188 T C 0.863 175.688 174.700 0.207 0.000 1.085 188 T CA -0.143 62.122 62.100 0.274 0.000 1.109 188 T CB 0.223 69.326 68.868 0.392 0.000 0.921 188 T HN 0.065 nan 8.240 nan 0.000 0.488 192 N N 6.582 124.945 118.700 -0.561 0.000 2.402 192 N HA 0.186 4.928 4.740 0.003 0.000 0.252 192 N C 1.127 176.360 175.510 -0.461 0.000 1.118 192 N CA -0.128 52.708 53.050 -0.356 0.000 0.945 192 N CB 0.738 39.063 38.487 -0.270 0.000 1.147 192 N HN 0.807 nan 8.380 nan 0.000 0.495 193 I N 1.097 121.609 120.570 -0.095 0.000 3.176 193 I HA -0.053 4.119 4.170 0.003 0.000 0.275 193 I C 0.562 176.613 176.117 -0.110 0.000 1.298 193 I CA 0.751 62.061 61.300 0.015 0.000 1.445 193 I CB -0.144 37.883 38.000 0.046 0.000 1.075 193 I HN 0.421 nan 8.210 nan 0.000 0.482 194 H N 0.718 119.786 119.070 -0.003 0.000 2.506 194 H HA 0.131 4.689 4.556 0.003 0.000 0.289 194 H C 0.800 176.103 175.328 -0.043 0.000 1.009 194 H CA 0.667 56.708 56.048 -0.011 0.000 1.303 194 H CB 0.328 30.051 29.762 -0.065 0.000 1.453 194 H HN 0.391 nan 8.280 nan 0.000 0.526 195 D N 0.908 121.304 120.400 -0.007 0.000 2.339 195 D HA 0.089 4.730 4.640 0.003 0.000 0.217 195 D C 0.722 176.940 176.300 -0.137 0.000 1.050 195 D CA -0.013 53.945 54.000 -0.069 0.000 0.856 195 D CB 0.377 41.120 40.800 -0.095 0.000 0.922 195 D HN 0.159 nan 8.370 nan 0.000 0.518 196 L N 1.053 122.145 121.223 -0.218 0.000 3.762 196 L HA -0.287 4.055 4.340 0.003 0.000 0.460 196 L C -0.109 176.580 176.870 -0.302 0.000 1.255 196 L CA 0.650 55.398 54.840 -0.153 0.000 0.783 196 L CB -1.765 40.348 42.059 0.090 0.000 1.600 196 L HN 0.298 nan 8.230 nan 0.000 0.862 197 E N -1.902 117.743 120.200 -0.925 0.000 2.401 197 E HA 0.349 4.701 4.350 0.003 0.000 0.280 197 E C -0.948 175.254 176.600 -0.664 0.000 1.039 197 E CA -1.154 54.904 56.400 -0.569 0.000 0.814 197 E CB 0.550 30.136 29.700 -0.190 0.000 1.275 197 E HN 0.148 nan 8.360 nan 0.000 0.448 198 W N 1.642 122.887 121.300 -0.092 0.000 2.257 198 W HA 0.099 4.761 4.660 0.003 0.000 0.337 198 W C 0.505 176.967 176.519 -0.095 0.000 1.321 198 W CA 0.200 57.534 57.345 -0.018 0.000 1.267 198 W CB 0.425 29.925 29.460 0.067 0.000 1.187 198 W HN 0.368 nan 8.180 nan 0.000 0.565 199 D N 3.149 123.652 120.400 0.173 0.000 2.359 199 D HA 0.011 4.653 4.640 0.003 0.000 0.230 199 D C 0.605 176.934 176.300 0.048 0.000 1.118 199 D CA -0.111 53.915 54.000 0.044 0.000 0.844 199 D CB 0.899 41.686 40.800 -0.021 0.000 1.059 199 D HN 0.370 nan 8.370 nan 0.000 0.493 200 D N 2.660 123.077 120.400 0.029 0.000 2.182 200 D HA -0.190 4.452 4.640 0.003 0.000 0.201 200 D C 1.419 177.709 176.300 -0.017 0.000 0.986 200 D CA 0.912 54.918 54.000 0.010 0.000 0.847 200 D CB 0.317 41.121 40.800 0.007 0.000 0.942 200 D HN 0.664 nan 8.370 nan 0.000 0.467 201 E N 0.320 120.500 120.200 -0.034 0.000 2.028 201 E HA -0.085 4.267 4.350 0.003 0.000 0.190 201 E C 2.331 178.884 176.600 -0.078 0.000 0.984 201 E CA 0.267 56.636 56.400 -0.053 0.000 0.800 201 E CB -0.030 29.629 29.700 -0.067 0.000 0.758 201 E HN 0.176 nan 8.360 nan 0.000 0.448 202 L N 0.895 122.051 121.223 -0.113 0.000 2.043 202 L HA -0.238 4.104 4.340 0.003 0.000 0.212 202 L C 2.664 179.539 176.870 0.008 0.000 1.075 202 L CA 0.967 55.736 54.840 -0.118 0.000 0.752 202 L CB -0.524 41.489 42.059 -0.077 0.000 0.891 202 L HN 0.276 nan 8.230 nan 0.000 0.432 203 L N -0.518 120.702 121.223 -0.006 0.000 2.083 203 L HA -0.206 4.136 4.340 0.003 0.000 0.209 203 L C 2.582 179.425 176.870 -0.044 0.000 1.083 203 L CA 1.304 56.122 54.840 -0.035 0.000 0.752 203 L CB -0.479 41.543 42.059 -0.062 0.000 0.899 203 L HN 0.305 nan 8.230 nan 0.000 0.433 204 E N -0.180 119.995 120.200 -0.041 0.000 2.072 204 E HA -0.209 4.143 4.350 0.003 0.000 0.191 204 E C 2.181 178.750 176.600 -0.052 0.000 0.985 204 E CA 0.881 57.254 56.400 -0.045 0.000 0.801 204 E CB -0.053 29.625 29.700 -0.036 0.000 0.750 204 E HN 0.258 nan 8.360 nan 0.000 0.452 205 L N 0.381 121.572 121.223 -0.053 0.000 2.046 205 L HA -0.167 4.175 4.340 0.003 0.000 0.208 205 L C 2.158 179.007 176.870 -0.035 0.000 1.077 205 L CA 1.510 56.300 54.840 -0.082 0.000 0.747 205 L CB -0.503 41.512 42.059 -0.074 0.000 0.896 205 L HN 0.140 nan 8.230 nan 0.000 0.432 206 L N -0.329 120.903 121.223 0.014 0.000 2.599 206 L HA 0.019 4.361 4.340 0.003 0.000 0.230 206 L C 0.880 177.721 176.870 -0.048 0.000 1.141 206 L CA 0.617 55.455 54.840 -0.004 0.000 0.877 206 L CB -0.954 41.114 42.059 0.015 0.000 1.009 206 L HN 0.542 nan 8.230 nan 0.000 0.447 207 T N -2.982 111.538 114.554 -0.056 0.000 3.852 207 T HA -0.187 4.164 4.350 0.003 0.000 0.361 207 T C -0.092 174.559 174.700 -0.082 0.000 0.759 207 T CA 0.206 62.266 62.100 -0.067 0.000 1.899 207 T CB -2.765 66.063 68.868 -0.066 0.000 1.822 207 T HN 0.035 nan 8.240 nan 0.000 0.778 208 V N 2.079 121.934 119.914 -0.099 0.000 2.357 208 V HA 0.487 4.609 4.120 0.003 0.000 0.284 208 V C -1.793 174.214 176.094 -0.145 0.000 1.018 208 V CA -1.974 60.244 62.300 -0.137 0.000 0.841 208 V CB 1.429 33.134 31.823 -0.197 0.000 0.991 208 V HN 0.315 nan 8.190 nan 0.000 0.437 209 P HA 0.091 nan 4.420 nan 0.000 0.266 209 P C 0.583 177.786 177.300 -0.162 0.000 1.195 209 P CA -0.069 62.958 63.100 -0.122 0.000 0.768 209 P CB 0.695 32.332 31.700 -0.105 0.000 0.838 210 K N 2.474 122.790 120.400 -0.140 0.000 2.439 210 K HA -0.059 4.262 4.320 0.003 0.000 0.197 210 K C 0.915 177.422 176.600 -0.155 0.000 1.041 210 K CA 0.249 56.432 56.287 -0.174 0.000 0.970 210 K CB -0.076 32.365 32.500 -0.098 0.000 0.773 210 K HN 0.600 nan 8.250 nan 0.000 0.479 214 P HA 0.266 nan 4.420 nan 0.000 0.280 214 P C -1.539 175.933 177.300 0.287 0.000 1.272 214 P CA -0.520 62.513 63.100 -0.111 0.000 0.819 214 P CB 0.821 32.171 31.700 -0.584 0.000 1.122 215 E N -0.112 120.206 120.200 0.196 0.000 2.200 215 E HA 0.374 4.726 4.350 0.003 0.000 0.283 215 E C -0.529 176.116 176.600 0.076 0.000 1.015 215 E CA -1.045 55.495 56.400 0.233 0.000 0.819 215 E CB 0.790 30.592 29.700 0.171 0.000 1.081 215 E HN 0.022 nan 8.360 nan 0.000 0.397 216 V N 3.645 123.540 119.914 -0.032 0.000 2.740 216 V HA 0.126 4.247 4.120 0.003 0.000 0.303 216 V C 0.423 176.318 176.094 -0.331 0.000 1.054 216 V CA 0.085 62.191 62.300 -0.324 0.000 1.106 216 V CB 0.663 32.150 31.823 -0.560 0.000 0.957 216 V HN 0.708 nan 8.190 nan 0.000 0.486 217 K N 1.568 121.703 120.400 -0.443 0.000 2.430 217 K HA 0.746 5.068 4.320 0.003 0.000 0.268 217 K C -0.190 176.179 176.600 -0.385 0.000 1.043 217 K CA -0.561 55.574 56.287 -0.253 0.000 0.899 217 K CB 2.079 34.670 32.500 0.153 0.000 1.472 217 K HN 0.684 nan 8.250 nan 0.000 0.451 218 A N 0.368 123.168 122.820 -0.032 0.000 2.366 218 A HA 0.222 4.544 4.320 0.003 0.000 0.250 218 A C 1.017 178.694 177.584 0.156 0.000 1.099 218 A CA 0.297 52.429 52.037 0.158 0.000 0.794 218 A CB 0.049 19.137 19.000 0.147 0.000 1.056 218 A HN 0.619 nan 8.150 nan 0.000 0.499 219 S N -0.605 115.190 115.700 0.158 0.000 2.425 219 S HA 0.033 4.504 4.470 0.003 0.000 0.225 219 S C 1.074 175.723 174.600 0.082 0.000 1.024 219 S CA 1.100 59.373 58.200 0.122 0.000 0.951 219 S CB -0.012 63.212 63.200 0.040 0.000 0.796 219 S HN 0.735 nan 8.310 nan 0.000 0.498 220 S N 1.566 117.263 115.700 -0.005 0.000 2.528 220 S HA 0.462 4.934 4.470 0.003 0.000 0.303 220 S C -0.831 173.687 174.600 -0.137 0.000 1.123 220 S CA -0.557 57.611 58.200 -0.053 0.000 1.138 220 S CB 0.026 63.202 63.200 -0.040 0.000 0.984 220 S HN 0.420 nan 8.310 nan 0.000 0.474 221 E N 3.342 123.345 120.200 -0.327 0.000 2.422 221 E HA 0.209 4.561 4.350 0.003 0.000 0.289 221 E C -1.584 174.586 176.600 -0.716 0.000 0.985 221 E CA -0.675 55.438 56.400 -0.478 0.000 0.812 221 E CB 1.293 30.684 29.700 -0.515 0.000 1.226 221 E HN 0.337 nan 8.360 nan 0.000 0.419 222 V N 5.874 125.557 119.914 -0.385 0.000 2.377 222 V HA -0.008 4.113 4.120 0.003 0.000 0.254 222 V C 0.333 176.270 176.094 -0.261 0.000 1.060 222 V CA 0.540 62.684 62.300 -0.259 0.000 1.068 222 V CB -0.768 30.980 31.823 -0.124 0.000 1.113 222 V HN 0.654 nan 8.190 nan 0.000 0.484 223 Y N 3.389 123.673 120.300 -0.027 0.000 2.516 223 Y HA 0.362 4.914 4.550 0.003 0.000 0.291 223 Y C 1.573 177.459 175.900 -0.023 0.000 1.131 223 Y CA 0.790 58.877 58.100 -0.022 0.000 1.281 223 Y CB 0.159 38.604 38.460 -0.024 0.000 1.013 223 Y HN 0.759 nan 8.280 nan 0.000 0.554 224 G N -0.675 108.177 108.800 0.086 0.000 2.345 224 G HA2 0.237 4.199 3.960 0.003 0.000 0.285 224 G HA3 0.237 4.199 3.960 0.003 0.000 0.285 224 G C -1.702 173.192 174.900 -0.009 0.000 1.297 224 G CA -1.225 43.892 45.100 0.028 0.000 0.875 224 G HN -0.089 nan 8.290 nan 0.000 0.506 225 K N 0.294 120.671 120.400 -0.038 0.000 2.318 225 K HA 0.635 4.957 4.320 0.003 0.000 0.249 225 K C 0.101 176.641 176.600 -0.100 0.000 0.942 225 K CA -0.492 55.752 56.287 -0.071 0.000 0.808 225 K CB 1.971 34.435 32.500 -0.060 0.000 1.189 225 K HN 0.832 nan 8.250 nan 0.000 0.428 226 T N -0.097 114.372 114.554 -0.141 0.000 2.916 226 T HA 0.206 4.558 4.350 0.003 0.000 0.303 226 T C 0.834 175.457 174.700 -0.127 0.000 1.025 226 T CA -0.754 61.257 62.100 -0.149 0.000 1.142 226 T CB -0.264 68.469 68.868 -0.225 0.000 0.947 226 T HN 0.515 nan 8.240 nan 0.000 0.544 227 I N 1.263 121.726 120.570 -0.178 0.000 2.754 227 I HA 0.150 4.322 4.170 0.003 0.000 0.285 227 I C 1.366 177.332 176.117 -0.252 0.000 1.166 227 I CA -0.809 60.334 61.300 -0.262 0.000 1.417 227 I CB 0.465 38.174 38.000 -0.485 0.000 1.382 227 I HN 0.710 nan 8.210 nan 0.000 0.588 228 D N 5.820 126.121 120.400 -0.165 0.000 2.160 228 D HA -0.352 4.289 4.640 0.003 0.000 0.189 228 D C 1.804 178.049 176.300 -0.091 0.000 1.003 228 D CA 2.515 56.482 54.000 -0.054 0.000 0.846 228 D CB -1.078 39.737 40.800 0.024 0.000 0.949 228 D HN 0.910 nan 8.370 nan 0.000 0.446 229 Y N -0.226 120.006 120.300 -0.113 0.000 2.403 229 Y HA -0.034 4.518 4.550 0.003 0.000 0.291 229 Y C 1.881 177.598 175.900 -0.304 0.000 1.143 229 Y CA 1.085 59.053 58.100 -0.220 0.000 1.257 229 Y CB -0.936 37.361 38.460 -0.272 0.000 0.984 229 Y HN 0.081 nan 8.280 nan 0.000 0.550 230 H N -1.276 117.627 119.070 -0.278 0.000 2.517 230 H HA 0.187 4.745 4.556 0.003 0.000 0.282 230 H C -0.571 174.646 175.328 -0.184 0.000 1.023 230 H CA -0.123 55.828 56.048 -0.163 0.000 1.169 230 H CB 0.069 29.808 29.762 -0.039 0.000 1.454 230 H HN 0.482 nan 8.280 nan 0.000 0.556 231 F N 0.332 120.056 119.950 -0.376 0.000 2.470 231 F HA 0.118 4.647 4.527 0.003 0.000 0.383 231 F C -0.806 174.858 175.800 -0.227 0.000 1.510 231 F CA -0.664 57.086 58.000 -0.417 0.000 1.085 231 F CB -0.317 38.643 39.000 -0.067 0.000 1.466 231 F HN -0.101 nan 8.300 nan 0.000 0.517 232 Y N -0.564 119.686 120.300 -0.084 0.000 3.234 232 Y HA -0.144 4.408 4.550 0.003 0.000 0.207 232 Y C 1.416 177.308 175.900 -0.015 0.000 1.316 232 Y CA 0.489 58.528 58.100 -0.102 0.000 1.309 232 Y CB -1.774 36.539 38.460 -0.245 0.000 1.408 232 Y HN 0.657 nan 8.280 nan 0.000 0.544 233 G N -1.544 107.306 108.800 0.082 0.000 2.168 233 G HA2 -0.285 3.677 3.960 0.003 0.000 0.263 233 G HA3 -0.285 3.677 3.960 0.003 0.000 0.263 233 G C 0.118 175.084 174.900 0.111 0.000 0.977 233 G CA 0.452 45.604 45.100 0.087 0.000 0.659 233 G HN 0.473 nan 8.290 nan 0.000 0.533 234 Q N -0.111 119.798 119.800 0.183 0.000 2.248 234 Q HA 0.561 4.903 4.340 0.003 0.000 0.263 234 Q C -0.114 175.981 176.000 0.159 0.000 1.007 234 Q CA -0.474 55.453 55.803 0.208 0.000 0.877 234 Q CB 1.286 30.235 28.738 0.351 0.000 1.315 234 Q HN 0.552 nan 8.270 nan 0.000 0.454 235 E N 0.977 121.225 120.200 0.080 0.000 2.969 235 E HA 0.285 4.637 4.350 0.003 0.000 0.213 235 E C -0.725 175.855 176.600 -0.035 0.000 1.107 235 E CA -0.204 56.199 56.400 0.005 0.000 1.007 235 E CB 1.098 30.795 29.700 -0.006 0.000 1.326 235 E HN 0.178 nan 8.360 nan 0.000 0.432 236 V N 3.493 123.343 119.914 -0.107 0.000 2.649 236 V HA 0.178 4.300 4.120 0.003 0.000 0.292 236 V C -1.842 174.140 176.094 -0.187 0.000 1.055 236 V CA -1.667 60.523 62.300 -0.182 0.000 1.023 236 V CB 0.735 32.311 31.823 -0.411 0.000 0.992 236 V HN 0.409 nan 8.190 nan 0.000 0.480 237 P HA 0.289 nan 4.420 nan 0.000 0.281 237 P C -0.699 176.545 177.300 -0.092 0.000 1.252 237 P CA -0.074 62.972 63.100 -0.091 0.000 0.778 237 P CB 0.693 32.354 31.700 -0.064 0.000 0.895 238 I N 2.804 123.347 120.570 -0.045 0.000 2.291 238 I HA 0.302 4.474 4.170 0.003 0.000 0.290 238 I C 1.018 177.200 176.117 0.108 0.000 1.050 238 I CA -0.288 61.021 61.300 0.015 0.000 1.245 238 I CB 0.863 38.883 38.000 0.033 0.000 1.405 238 I HN 0.352 nan 8.210 nan 0.000 0.478 239 A N 5.247 128.111 122.820 0.073 0.000 2.631 239 A HA 0.693 5.015 4.320 0.003 0.000 0.294 239 A C 0.499 178.136 177.584 0.088 0.000 1.156 239 A CA -0.286 51.762 52.037 0.018 0.000 0.963 239 A CB 0.232 19.204 19.000 -0.047 0.000 1.202 239 A HN 0.747 nan 8.150 nan 0.000 0.523 240 G N -0.443 108.516 108.800 0.264 0.000 2.728 240 G HA2 0.528 4.490 3.960 0.003 0.000 0.294 240 G HA3 0.528 4.490 3.960 0.003 0.000 0.294 240 G C -1.631 173.390 174.900 0.202 0.000 1.398 240 G CA -0.267 44.975 45.100 0.237 0.000 1.183 240 G HN 0.458 nan 8.290 nan 0.000 0.578 241 V N 0.378 120.393 119.914 0.169 0.000 2.971 241 V HA 0.984 5.106 4.120 0.003 0.000 0.309 241 V C -0.055 176.038 176.094 -0.003 0.000 1.130 241 V CA -0.009 62.287 62.300 -0.007 0.000 0.964 241 V CB 1.775 33.458 31.823 -0.233 0.000 1.029 241 V HN 2.072 nan 8.190 nan 0.000 0.427 242 A N 2.142 124.950 122.820 -0.020 0.000 2.599 242 A HA 0.670 4.992 4.320 0.003 0.000 0.306 242 A C -0.185 177.394 177.584 -0.009 0.000 1.014 242 A CA -0.047 51.981 52.037 -0.015 0.000 0.784 242 A CB 0.459 19.450 19.000 -0.015 0.000 1.229 242 A HN 1.776 nan 8.150 nan 0.000 0.398 243 G N 1.360 110.149 108.800 -0.019 0.000 2.368 243 G HA2 0.305 4.267 3.960 0.003 0.000 0.233 243 G HA3 0.305 4.267 3.960 0.003 0.000 0.233 243 G C 0.652 175.535 174.900 -0.027 0.000 1.267 243 G CA 0.724 45.804 45.100 -0.033 0.000 0.873 243 G HN 1.201 nan 8.290 nan 0.000 0.539 244 D N 1.365 121.739 120.400 -0.043 0.000 2.116 244 D HA -0.221 4.421 4.640 0.003 0.000 0.193 244 D C 1.892 178.175 176.300 -0.029 0.000 0.998 244 D CA 1.608 55.596 54.000 -0.021 0.000 0.836 244 D CB -0.148 40.639 40.800 -0.020 0.000 0.951 244 D HN 0.396 nan 8.370 nan 0.000 0.449 245 Q N -0.057 119.680 119.800 -0.105 0.000 2.119 245 Q HA -0.089 4.253 4.340 0.003 0.000 0.201 245 Q C 2.329 178.338 176.000 0.015 0.000 0.972 245 Q CA 1.247 57.006 55.803 -0.074 0.000 0.847 245 Q CB -0.436 28.191 28.738 -0.186 0.000 0.903 245 Q HN 0.459 nan 8.270 nan 0.000 0.433 246 Q N 0.774 120.589 119.800 0.024 0.000 2.050 246 Q HA -0.065 4.277 4.340 0.003 0.000 0.202 246 Q C 2.096 178.175 176.000 0.133 0.000 0.980 246 Q CA 1.794 57.654 55.803 0.095 0.000 0.840 246 Q CB -0.625 28.169 28.738 0.094 0.000 0.898 246 Q HN 0.427 nan 8.270 nan 0.000 0.424 247 A N 0.892 123.767 122.820 0.091 0.000 1.892 247 A HA -0.245 4.077 4.320 0.003 0.000 0.218 247 A C 2.313 179.980 177.584 0.138 0.000 1.188 247 A CA 2.131 54.237 52.037 0.114 0.000 0.631 247 A CB -1.284 17.765 19.000 0.083 0.000 0.822 247 A HN 0.417 nan 8.150 nan 0.000 0.447 248 A N -0.809 122.070 122.820 0.098 0.000 1.917 248 A HA -0.110 4.211 4.320 0.003 0.000 0.219 248 A C 2.161 179.785 177.584 0.067 0.000 1.182 248 A CA 1.902 53.992 52.037 0.088 0.000 0.633 248 A CB -0.637 18.413 19.000 0.083 0.000 0.819 248 A HN 0.740 nan 8.150 nan 0.000 0.448 249 L N -1.988 119.285 121.223 0.083 0.000 2.046 249 L HA -0.069 4.273 4.340 0.003 0.000 0.208 249 L C 2.183 179.054 176.870 0.003 0.000 1.077 249 L CA 2.060 56.934 54.840 0.056 0.000 0.747 249 L CB -0.645 41.488 42.059 0.122 0.000 0.896 249 L HN 0.410 nan 8.230 nan 0.000 0.432 250 F N 0.146 120.043 119.950 -0.088 0.000 2.146 250 F HA 0.016 4.544 4.527 0.003 0.000 0.298 250 F C 2.223 177.866 175.800 -0.261 0.000 1.096 250 F CA 1.509 59.398 58.000 -0.185 0.000 1.275 250 F CB -0.823 38.099 39.000 -0.130 0.000 1.008 250 F HN 0.119 nan 8.300 nan 0.000 0.480 251 G N -0.926 107.837 108.800 -0.063 0.000 2.559 251 G HA2 -0.154 3.808 3.960 0.003 0.000 0.216 251 G HA3 -0.154 3.808 3.960 0.003 0.000 0.216 251 G C 1.381 176.179 174.900 -0.171 0.000 1.126 251 G CA 0.264 45.277 45.100 -0.145 0.000 0.778 251 G HN 0.314 nan 8.290 nan 0.000 0.543 252 Q N -0.640 119.033 119.800 -0.212 0.000 2.360 252 Q HA 0.345 4.687 4.340 0.003 0.000 0.202 252 Q C 1.546 177.229 176.000 -0.528 0.000 0.915 252 Q CA 0.548 56.215 55.803 -0.228 0.000 0.943 252 Q CB 0.458 29.111 28.738 -0.141 0.000 1.064 252 Q HN 0.554 nan 8.270 nan 0.000 0.511 253 A N -0.279 122.052 122.820 -0.815 0.000 3.061 253 A HA -0.171 4.151 4.320 0.003 0.000 0.244 253 A C 0.469 177.313 177.584 -1.232 0.000 1.357 253 A CA 0.533 51.787 52.037 -1.305 0.000 0.889 253 A CB -2.460 16.135 19.000 -0.675 0.000 1.092 253 A HN 0.386 nan 8.150 nan 0.000 0.694 254 C N 0.726 119.480 119.300 -0.909 0.000 2.861 254 C HA 0.477 4.938 4.460 0.003 0.000 0.542 254 C C 1.602 176.418 174.990 -0.290 0.000 1.074 254 C CA 0.376 59.122 59.018 -0.453 0.000 1.232 254 C CB -2.520 25.088 27.740 -0.219 0.000 1.433 254 C HN 0.546 nan 8.230 nan 0.000 0.606 255 F N 1.018 120.968 119.950 -0.000 0.000 2.262 255 F HA 0.021 4.550 4.527 0.003 0.000 0.292 255 F C 1.855 177.727 175.800 0.119 0.000 1.081 255 F CA 0.239 58.312 58.000 0.122 0.000 1.355 255 F CB -0.115 38.892 39.000 0.012 0.000 1.069 255 F HN 0.367 nan 8.300 nan 0.000 0.506 256 E N 2.439 122.763 120.200 0.207 0.000 2.351 256 E HA 0.097 4.449 4.350 0.003 0.000 0.255 256 E C -0.207 176.434 176.600 0.068 0.000 1.188 256 E CA -0.701 55.772 56.400 0.121 0.000 0.940 256 E CB 0.535 30.281 29.700 0.077 0.000 1.094 256 E HN 0.172 nan 8.360 nan 0.000 0.474 257 R N -0.843 119.686 120.500 0.048 0.000 2.643 257 R HA 0.263 4.605 4.340 0.003 0.000 0.270 257 R C 0.858 177.164 176.300 0.011 0.000 1.061 257 R CA 1.105 57.222 56.100 0.029 0.000 1.107 257 R CB -0.119 30.196 30.300 0.025 0.000 0.999 257 R HN 0.830 nan 8.270 nan 0.000 0.460 258 G N 2.192 110.995 108.800 0.006 0.000 2.199 258 G HA2 -0.237 3.725 3.960 0.003 0.000 0.254 258 G HA3 -0.237 3.725 3.960 0.003 0.000 0.254 258 G C -0.559 174.330 174.900 -0.019 0.000 0.982 258 G CA 0.318 45.415 45.100 -0.006 0.000 0.632 258 G HN 0.685 nan 8.290 nan 0.000 0.529 259 D N 0.378 120.764 120.400 -0.024 0.000 2.389 259 D HA 0.539 5.181 4.640 0.003 0.000 0.247 259 D C 0.335 176.610 176.300 -0.041 0.000 1.128 259 D CA 0.239 54.207 54.000 -0.054 0.000 0.884 259 D CB 1.877 42.627 40.800 -0.084 0.000 1.194 259 D HN 0.265 nan 8.370 nan 0.000 0.441 260 V N 2.105 121.988 119.914 -0.052 0.000 2.841 260 V HA 0.582 4.704 4.120 0.003 0.000 0.310 260 V C -0.377 175.696 176.094 -0.035 0.000 1.090 260 V CA -0.916 61.367 62.300 -0.030 0.000 0.930 260 V CB 2.236 34.048 31.823 -0.018 0.000 1.014 260 V HN 0.621 nan 8.190 nan 0.000 0.425 261 K N 1.879 122.272 120.400 -0.013 0.000 2.533 261 K HA 0.736 5.058 4.320 0.003 0.000 0.272 261 K C -1.267 175.340 176.600 0.013 0.000 0.985 261 K CA -0.776 55.513 56.287 0.004 0.000 0.876 261 K CB 1.695 34.197 32.500 0.002 0.000 1.452 261 K HN 0.447 nan 8.250 nan 0.000 0.439 262 N N -0.323 118.387 118.700 0.018 0.000 2.295 262 N HA 0.482 5.223 4.740 0.003 0.000 0.293 262 N C -1.643 173.834 175.510 -0.054 0.000 1.040 262 N CA -0.372 52.641 53.050 -0.061 0.000 0.840 262 N CB 2.238 40.633 38.487 -0.153 0.000 1.468 262 N HN 0.679 nan 8.380 nan 0.000 0.478 263 T N 3.119 117.635 114.554 -0.064 0.000 2.794 263 T HA 0.329 4.681 4.350 0.003 0.000 0.280 263 T C -0.882 173.773 174.700 -0.075 0.000 0.987 263 T CA -0.060 62.065 62.100 0.041 0.000 0.993 263 T CB 0.247 69.199 68.868 0.140 0.000 0.939 263 T HN 0.290 nan 8.240 nan 0.000 0.449 264 Y N 2.128 122.502 120.300 0.123 0.000 2.717 264 Y HA 0.573 5.125 4.550 0.003 0.000 0.329 264 Y C 0.886 176.875 175.900 0.148 0.000 1.017 264 Y CA -0.561 57.605 58.100 0.110 0.000 1.275 264 Y CB 0.832 39.331 38.460 0.064 0.000 1.109 264 Y HN 0.877 nan 8.280 nan 0.000 0.511 265 G N 0.077 109.056 108.800 0.298 0.000 3.252 265 G HA2 0.138 4.100 3.960 0.003 0.000 0.181 265 G HA3 0.138 4.100 3.960 0.003 0.000 0.181 265 G C 0.808 175.903 174.900 0.324 0.000 1.187 265 G CA -0.333 44.945 45.100 0.297 0.000 0.886 265 G HN 0.268 nan 8.290 nan 0.000 0.615 266 T N 0.217 114.996 114.554 0.375 0.000 2.680 266 T HA 0.007 4.358 4.350 0.003 0.000 0.268 266 T C 1.210 176.188 174.700 0.463 0.000 1.033 266 T CA 1.915 64.269 62.100 0.423 0.000 1.152 266 T CB -0.514 68.678 68.868 0.540 0.000 0.859 266 T HN 0.746 nan 8.240 nan 0.000 0.452 267 G N -1.059 108.080 108.800 0.564 0.000 2.735 267 G HA2 0.584 4.546 3.960 0.003 0.000 0.301 267 G HA3 0.584 4.546 3.960 0.003 0.000 0.301 267 G C -0.635 174.264 174.900 -0.002 0.000 1.279 267 G CA -0.341 44.950 45.100 0.318 0.000 1.019 267 G HN 0.374 nan 8.290 nan 0.000 0.497 268 G N -0.641 107.869 108.800 -0.484 0.000 2.533 268 G HA2 0.598 4.560 3.960 0.003 0.000 0.310 268 G HA3 0.598 4.560 3.960 0.003 0.000 0.310 268 G C -1.106 173.364 174.900 -0.717 0.000 1.266 268 G CA -0.329 44.501 45.100 -0.451 0.000 0.967 268 G HN 0.280 nan 8.290 nan 0.000 0.493 274 T N 0.475 115.051 114.554 0.036 0.000 3.312 274 T HA 0.481 4.833 4.350 0.003 0.000 0.251 274 T C 1.153 175.878 174.700 0.042 0.000 1.012 274 T CA 0.673 62.795 62.100 0.036 0.000 0.925 274 T CB -0.418 68.473 68.868 0.037 0.000 1.049 274 T HN 0.932 nan 8.240 nan 0.000 0.583 275 G N 2.859 111.682 108.800 0.038 0.000 2.536 275 G HA2 -0.303 3.658 3.960 0.003 0.000 0.280 275 G HA3 -0.303 3.658 3.960 0.003 0.000 0.280 275 G C -0.020 174.912 174.900 0.053 0.000 1.152 275 G CA 0.257 45.382 45.100 0.041 0.000 0.970 275 G HN 0.782 nan 8.290 nan 0.000 0.549 276 D N 0.481 120.931 120.400 0.083 0.000 2.696 276 D HA 0.376 5.018 4.640 0.003 0.000 0.269 276 D C 0.137 176.559 176.300 0.202 0.000 1.319 276 D CA -0.089 54.009 54.000 0.162 0.000 0.826 276 D CB 0.056 40.899 40.800 0.072 0.000 1.086 276 D HN 0.659 nan 8.370 nan 0.000 0.481 277 K N 0.780 121.234 120.400 0.090 0.000 2.656 277 K HA 0.591 4.913 4.320 0.003 0.000 0.241 277 K C -0.712 175.737 176.600 -0.251 0.000 0.967 277 K CA -0.857 55.369 56.287 -0.102 0.000 0.946 277 K CB 2.136 34.606 32.500 -0.050 0.000 1.164 277 K HN 0.111 nan 8.250 nan 0.000 0.459 278 A N 2.909 125.292 122.820 -0.728 0.000 2.524 278 A HA 0.082 4.404 4.320 0.003 0.000 0.271 278 A C 0.412 177.859 177.584 -0.227 0.000 1.097 278 A CA -0.027 51.627 52.037 -0.638 0.000 0.791 278 A CB -0.338 18.061 19.000 -1.001 0.000 1.028 278 A HN 0.461 nan 8.150 nan 0.000 0.518 279 V N 4.256 124.106 119.914 -0.107 0.000 2.583 279 V HA 0.136 4.258 4.120 0.003 0.000 0.287 279 V C 0.786 176.867 176.094 -0.022 0.000 1.051 279 V CA -0.263 62.008 62.300 -0.048 0.000 1.010 279 V CB 1.174 32.987 31.823 -0.018 0.000 0.988 279 V HN 0.902 nan 8.190 nan 0.000 0.478 280 K N 2.968 123.360 120.400 -0.014 0.000 2.205 280 K HA 0.424 4.746 4.320 0.003 0.000 0.279 280 K C -0.010 176.595 176.600 0.009 0.000 1.027 280 K CA -0.111 56.176 56.287 0.000 0.000 0.932 280 K CB 0.995 33.489 32.500 -0.009 0.000 1.032 280 K HN 0.760 nan 8.250 nan 0.000 0.466 281 S N 2.800 118.512 115.700 0.021 0.000 2.593 281 S HA 0.285 4.757 4.470 0.003 0.000 0.297 281 S C -0.393 174.225 174.600 0.029 0.000 1.112 281 S CA -0.524 57.695 58.200 0.032 0.000 1.043 281 S CB 1.201 64.434 63.200 0.054 0.000 1.054 281 S HN 0.751 nan 8.310 nan 0.000 0.516 282 E N 1.459 121.679 120.200 0.032 0.000 2.921 282 E HA 0.268 4.620 4.350 0.003 0.000 0.203 282 E C -0.293 176.331 176.600 0.040 0.000 0.975 282 E CA -0.081 56.337 56.400 0.031 0.000 1.225 282 E CB 0.988 30.700 29.700 0.019 0.000 1.048 282 E HN 0.453 nan 8.360 nan 0.000 0.477 283 S N -0.633 115.099 115.700 0.053 0.000 2.701 283 S HA 0.318 4.790 4.470 0.003 0.000 0.242 283 S C 1.122 175.774 174.600 0.087 0.000 1.025 283 S CA 0.188 58.419 58.200 0.052 0.000 1.016 283 S CB 1.389 64.611 63.200 0.036 0.000 0.977 283 S HN 0.409 nan 8.310 nan 0.000 0.546 284 G N 1.628 110.515 108.800 0.145 0.000 2.148 284 G HA2 -0.176 3.786 3.960 0.003 0.000 0.203 284 G HA3 -0.176 3.786 3.960 0.003 0.000 0.203 284 G C -0.115 175.028 174.900 0.405 0.000 0.993 284 G CA -0.419 44.865 45.100 0.306 0.000 0.661 284 G HN 0.408 nan 8.290 nan 0.000 0.518 285 L N 0.423 121.786 121.223 0.234 0.000 2.399 285 L HA 0.681 5.022 4.340 0.003 0.000 0.265 285 L C 1.076 178.070 176.870 0.207 0.000 1.089 285 L CA -0.976 54.004 54.840 0.233 0.000 0.802 285 L CB 1.106 43.249 42.059 0.140 0.000 1.180 285 L HN 0.019 nan 8.230 nan 0.000 0.454 286 L N 0.544 121.910 121.223 0.238 0.000 2.387 286 L HA 0.476 4.818 4.340 0.003 0.000 0.266 286 L C -0.172 176.770 176.870 0.121 0.000 1.059 286 L CA -0.450 54.496 54.840 0.177 0.000 0.801 286 L CB 1.661 43.888 42.059 0.279 0.000 1.223 286 L HN 0.539 nan 8.230 nan 0.000 0.456 287 T N 0.282 114.881 114.554 0.075 0.000 2.833 287 T HA 0.465 4.817 4.350 0.003 0.000 0.297 287 T C -0.335 174.407 174.700 0.071 0.000 1.015 287 T CA -0.334 61.804 62.100 0.064 0.000 0.963 287 T CB 1.427 70.314 68.868 0.031 0.000 0.955 287 T HN 0.642 nan 8.240 nan 0.000 0.449 288 T N 2.281 116.898 114.554 0.104 0.000 2.816 288 T HA 0.621 4.973 4.350 0.003 0.000 0.299 288 T C -1.071 173.678 174.700 0.081 0.000 1.230 288 T CA -0.613 61.542 62.100 0.092 0.000 1.007 288 T CB 0.817 69.727 68.868 0.070 0.000 1.289 288 T HN 0.294 nan 8.240 nan 0.000 0.508 289 I N 3.028 123.589 120.570 -0.016 0.000 2.471 289 I HA 0.383 4.555 4.170 0.003 0.000 0.286 289 I C 1.382 177.411 176.117 -0.146 0.000 1.079 289 I CA 0.185 61.369 61.300 -0.194 0.000 1.398 289 I CB 1.038 38.907 38.000 -0.219 0.000 1.403 289 I HN 0.845 nan 8.210 nan 0.000 0.530 290 A N 6.805 129.478 122.820 -0.244 0.000 1.832 290 A HA 0.098 4.420 4.320 0.003 0.000 0.214 290 A C 0.222 177.759 177.584 -0.078 0.000 1.204 290 A CA 1.491 53.414 52.037 -0.190 0.000 0.606 290 A CB -0.257 18.494 19.000 -0.416 0.000 0.849 290 A HN 0.726 nan 8.150 nan 0.000 0.445 291 Y N -5.011 115.242 120.300 -0.079 0.000 2.741 291 Y HA 0.585 5.136 4.550 0.003 0.000 0.339 291 Y C -0.296 175.554 175.900 -0.082 0.000 1.226 291 Y CA -1.117 56.937 58.100 -0.078 0.000 1.072 291 Y CB 0.524 38.907 38.460 -0.129 0.000 1.331 291 Y HN 0.282 nan 8.280 nan 0.000 0.453 292 G N 1.513 110.451 108.800 0.229 0.000 2.728 292 G HA2 0.635 4.597 3.960 0.003 0.000 0.296 292 G HA3 0.635 4.597 3.960 0.003 0.000 0.296 292 G C -1.879 173.128 174.900 0.179 0.000 1.401 292 G CA -0.691 44.514 45.100 0.175 0.000 1.007 292 G HN 0.917 nan 8.290 nan 0.000 0.527 293 I N 1.373 122.041 120.570 0.163 0.000 2.775 293 I HA 0.348 4.520 4.170 0.003 0.000 0.295 293 I C -1.005 175.167 176.117 0.092 0.000 1.287 293 I CA -0.618 60.747 61.300 0.107 0.000 1.029 293 I CB 2.243 40.283 38.000 0.066 0.000 1.282 293 I HN 0.511 nan 8.210 nan 0.000 0.426 294 D N 5.011 125.446 120.400 0.058 0.000 2.870 294 D HA -0.166 4.476 4.640 0.003 0.000 0.228 294 D C 0.858 177.180 176.300 0.038 0.000 1.147 294 D CA 1.643 55.670 54.000 0.045 0.000 0.757 294 D CB -1.518 39.311 40.800 0.048 0.000 1.091 294 D HN 1.310 nan 8.370 nan 0.000 0.429 295 G N -0.822 108.001 108.800 0.039 0.000 2.184 295 G HA2 -0.379 3.583 3.960 0.003 0.000 0.264 295 G HA3 -0.379 3.583 3.960 0.003 0.000 0.264 295 G C 0.348 175.254 174.900 0.010 0.000 0.975 295 G CA 1.042 46.160 45.100 0.029 0.000 0.642 295 G HN 0.538 nan 8.290 nan 0.000 0.536 296 K N -0.912 119.494 120.400 0.010 0.000 2.258 296 K HA 0.777 5.098 4.320 0.003 0.000 0.236 296 K C -0.721 175.823 176.600 -0.093 0.000 1.008 296 K CA -0.928 55.344 56.287 -0.025 0.000 0.869 296 K CB 2.812 35.319 32.500 0.011 0.000 1.171 296 K HN 0.067 nan 8.250 nan 0.000 0.447 297 V N 1.716 121.517 119.914 -0.187 0.000 2.524 297 V HA 0.226 4.347 4.120 0.003 0.000 0.297 297 V C -0.870 174.975 176.094 -0.415 0.000 1.035 297 V CA -0.908 61.167 62.300 -0.375 0.000 0.867 297 V CB 1.497 32.967 31.823 -0.588 0.000 1.004 297 V HN 0.739 nan 8.190 nan 0.000 0.426 298 N N 3.094 121.483 118.700 -0.519 0.000 2.492 298 N HA 0.644 5.385 4.740 0.003 0.000 0.289 298 N C -1.418 173.748 175.510 -0.574 0.000 1.133 298 N CA -0.545 52.208 53.050 -0.494 0.000 0.961 298 N CB 1.886 39.977 38.487 -0.659 0.000 1.186 298 N HN 0.503 nan 8.380 nan 0.000 0.493 299 Y N 0.316 120.486 120.300 -0.217 0.000 2.654 299 Y HA 0.744 5.296 4.550 0.003 0.000 0.327 299 Y C 0.161 175.992 175.900 -0.115 0.000 1.122 299 Y CA -0.587 57.420 58.100 -0.153 0.000 1.227 299 Y CB 1.582 39.971 38.460 -0.118 0.000 1.370 299 Y HN 0.524 nan 8.280 nan 0.000 0.528 300 A N 0.280 123.176 122.820 0.127 0.000 2.583 300 A HA 0.592 4.914 4.320 0.003 0.000 0.292 300 A C -2.243 175.392 177.584 0.084 0.000 1.045 300 A CA -0.777 51.304 52.037 0.073 0.000 0.672 300 A CB 0.712 19.739 19.000 0.044 0.000 1.283 300 A HN 0.615 nan 8.150 nan 0.000 0.419 301 L N 1.231 122.497 121.223 0.072 0.000 2.307 301 L HA 0.633 4.975 4.340 0.003 0.000 0.282 301 L C 0.293 177.224 176.870 0.101 0.000 1.051 301 L CA -0.263 54.627 54.840 0.082 0.000 0.804 301 L CB 1.642 43.739 42.059 0.064 0.000 1.197 301 L HN 0.885 nan 8.230 nan 0.000 0.431 302 E N 1.703 121.987 120.200 0.141 0.000 2.222 302 E HA 0.571 4.923 4.350 0.003 0.000 0.267 302 E C -0.825 175.896 176.600 0.202 0.000 0.884 302 E CA -0.748 55.758 56.400 0.177 0.000 0.764 302 E CB 2.126 31.962 29.700 0.227 0.000 1.169 302 E HN 0.672 nan 8.360 nan 0.000 0.413 303 G N 1.997 110.888 108.800 0.152 0.000 2.422 303 G HA2 0.436 4.398 3.960 0.003 0.000 0.317 303 G HA3 0.436 4.398 3.960 0.003 0.000 0.317 303 G C -0.899 174.017 174.900 0.027 0.000 1.210 303 G CA -0.407 44.747 45.100 0.090 0.000 0.930 303 G HN 0.357 nan 8.290 nan 0.000 0.468 304 S N 0.992 116.665 115.700 -0.045 0.000 2.501 304 S HA 0.630 5.101 4.470 0.003 0.000 0.301 304 S C -0.328 173.854 174.600 -0.698 0.000 1.096 304 S CA -0.424 57.589 58.200 -0.312 0.000 1.063 304 S CB 1.341 64.537 63.200 -0.006 0.000 1.042 304 S HN 0.494 nan 8.310 nan 0.000 0.494 305 I N 3.307 123.336 120.570 -0.902 0.000 2.476 305 I HA 0.252 4.423 4.170 0.003 0.000 0.281 305 I C -0.118 175.681 176.117 -0.531 0.000 1.040 305 I CA -0.493 60.398 61.300 -0.681 0.000 1.094 305 I CB 1.189 38.936 38.000 -0.422 0.000 1.219 305 I HN 0.562 nan 8.210 nan 0.000 0.450 306 F N 4.813 124.648 119.950 -0.192 0.000 2.120 306 F HA -0.106 4.423 4.527 0.003 0.000 0.300 306 F C 1.127 176.988 175.800 0.101 0.000 1.095 306 F CA 0.972 59.004 58.000 0.054 0.000 1.249 306 F CB -0.291 38.667 39.000 -0.070 0.000 0.995 306 F HN 0.109 nan 8.300 nan 0.000 0.480 307 V N -0.547 119.464 119.914 0.161 0.000 2.443 307 V HA 0.422 4.544 4.120 0.003 0.000 0.293 307 V C 0.167 176.307 176.094 0.076 0.000 1.021 307 V CA -0.135 62.246 62.300 0.135 0.000 0.848 307 V CB 1.329 33.176 31.823 0.041 0.000 0.998 307 V HN 0.158 nan 8.190 nan 0.000 0.424 308 S N 4.143 119.926 115.700 0.140 0.000 3.517 308 S HA 0.270 4.742 4.470 0.003 0.000 0.173 308 S C 1.778 176.492 174.600 0.191 0.000 0.785 308 S CA 0.877 59.157 58.200 0.134 0.000 0.932 308 S CB 0.206 63.474 63.200 0.113 0.000 1.213 308 S HN 0.829 nan 8.310 nan 0.000 0.772 309 G N 0.903 109.838 108.800 0.224 0.000 2.534 309 G HA2 -0.042 3.920 3.960 0.003 0.000 0.217 309 G HA3 -0.042 3.920 3.960 0.003 0.000 0.217 309 G C 1.524 176.563 174.900 0.232 0.000 1.128 309 G CA 1.102 46.333 45.100 0.218 0.000 0.784 309 G HN 0.565 nan 8.290 nan 0.000 0.542 310 S N 0.332 116.188 115.700 0.261 0.000 2.474 310 S HA 0.124 4.595 4.470 0.003 0.000 0.235 310 S C 2.569 177.387 174.600 0.363 0.000 0.997 310 S CA 1.363 59.734 58.200 0.286 0.000 0.949 310 S CB -0.218 63.158 63.200 0.293 0.000 0.766 310 S HN 0.496 nan 8.310 nan 0.000 0.517 311 A N 1.138 124.178 122.820 0.366 0.000 1.930 311 A HA 0.172 4.493 4.320 0.003 0.000 0.215 311 A C 1.991 179.837 177.584 0.436 0.000 1.176 311 A CA 0.885 53.214 52.037 0.485 0.000 0.632 311 A CB -0.500 18.678 19.000 0.298 0.000 0.819 311 A HN 0.605 nan 8.150 nan 0.000 0.445 312 I N -0.505 120.237 120.570 0.286 0.000 2.315 312 I HA -0.249 3.923 4.170 0.003 0.000 0.248 312 I C 2.707 178.937 176.117 0.188 0.000 1.117 312 I CA 1.563 62.989 61.300 0.210 0.000 1.404 312 I CB -0.300 37.793 38.000 0.155 0.000 1.071 312 I HN 0.511 nan 8.210 nan 0.000 0.419 313 Q N 0.301 120.227 119.800 0.210 0.000 2.224 313 Q HA -0.256 4.086 4.340 0.003 0.000 0.203 313 Q C 2.129 178.242 176.000 0.188 0.000 0.970 313 Q CA 1.503 57.408 55.803 0.170 0.000 0.865 313 Q CB -0.131 28.712 28.738 0.175 0.000 0.922 313 Q HN 0.606 nan 8.270 nan 0.000 0.445 314 W N 0.625 121.963 121.300 0.063 0.000 2.436 314 W HA -0.030 4.631 4.660 0.001 0.000 0.284 314 W C 1.277 177.800 176.519 0.007 0.000 1.225 314 W CA 0.809 58.147 57.345 -0.012 0.000 1.271 314 W CB -0.146 29.281 29.460 -0.054 0.000 1.114 314 W HN 0.089 nan 8.180 nan 0.000 0.559 315 L N 0.465 121.657 121.223 -0.051 0.000 2.083 315 L HA -0.189 4.153 4.340 0.003 0.000 0.209 315 L C 2.806 179.526 176.870 -0.250 0.000 1.083 315 L CA 1.689 56.384 54.840 -0.242 0.000 0.752 315 L CB -0.833 41.204 42.059 -0.037 0.000 0.899 315 L HN 0.006 nan 8.230 nan 0.000 0.433 316 R N -0.026 120.401 120.500 -0.122 0.000 2.055 316 R HA -0.115 4.227 4.340 0.003 0.000 0.226 316 R C 1.763 177.993 176.300 -0.118 0.000 1.135 316 R CA 1.563 57.606 56.100 -0.094 0.000 0.959 316 R CB 0.045 30.332 30.300 -0.022 0.000 0.854 316 R HN 0.248 nan 8.270 nan 0.000 0.431 317 D N -0.858 119.486 120.400 -0.093 0.000 2.183 317 D HA 0.005 4.647 4.640 0.003 0.000 0.205 317 D C 1.558 177.773 176.300 -0.141 0.000 0.962 317 D CA 1.241 55.196 54.000 -0.074 0.000 0.849 317 D CB -0.169 40.635 40.800 0.007 0.000 0.978 317 D HN 0.435 nan 8.370 nan 0.000 0.488 318 G N 0.709 109.335 108.800 -0.291 0.000 2.499 318 G HA2 -0.080 3.882 3.960 0.003 0.000 0.213 318 G HA3 -0.080 3.882 3.960 0.003 0.000 0.213 318 G C 1.482 176.095 174.900 -0.478 0.000 1.230 318 G CA 0.018 44.860 45.100 -0.430 0.000 0.813 318 G HN 0.210 nan 8.290 nan 0.000 0.542 319 L N 0.227 121.012 121.223 -0.731 0.000 2.591 319 L HA 0.271 4.612 4.340 0.003 0.000 0.228 319 L C 1.019 177.675 176.870 -0.355 0.000 1.133 319 L CA -0.288 54.231 54.840 -0.536 0.000 0.880 319 L CB -0.290 41.359 42.059 -0.684 0.000 1.033 319 L HN 0.190 nan 8.230 nan 0.000 0.450 323 N N 1.571 120.284 118.700 0.023 0.000 2.135 323 N HA 0.080 4.821 4.740 0.003 0.000 0.186 323 N C 0.010 175.528 175.510 0.013 0.000 1.027 323 N CA 1.133 54.189 53.050 0.011 0.000 0.849 323 N CB 0.022 38.520 38.487 0.019 0.000 1.002 323 N HN 0.696 nan 8.380 nan 0.000 0.425 324 S N -1.601 114.117 115.700 0.030 0.000 2.627 324 S HA 0.667 5.139 4.470 0.003 0.000 0.283 324 S C 0.774 175.402 174.600 0.046 0.000 1.127 324 S CA -0.390 57.829 58.200 0.031 0.000 0.863 324 S CB 1.970 65.188 63.200 0.029 0.000 1.121 324 S HN 0.223 nan 8.310 nan 0.000 0.479 325 A N 2.553 125.402 122.820 0.050 0.000 1.873 325 A HA -0.024 4.297 4.320 0.003 0.000 0.218 325 A C -0.499 177.123 177.584 0.063 0.000 1.193 325 A CA 1.841 53.916 52.037 0.063 0.000 0.629 325 A CB -1.907 17.135 19.000 0.071 0.000 0.826 325 A HN 0.670 nan 8.150 nan 0.000 0.447 326 P HA -0.136 nan 4.420 nan 0.000 0.228 326 P C 0.781 178.106 177.300 0.042 0.000 1.151 326 P CA 0.941 64.067 63.100 0.044 0.000 0.770 326 P CB -0.212 31.509 31.700 0.034 0.000 0.786 327 Q N -0.030 119.804 119.800 0.057 0.000 2.472 327 Q HA -0.016 4.326 4.340 0.003 0.000 0.208 327 Q C 2.077 178.171 176.000 0.158 0.000 0.958 327 Q CA 1.140 56.986 55.803 0.071 0.000 0.932 327 Q CB -0.267 28.528 28.738 0.095 0.000 1.007 327 Q HN 0.414 nan 8.270 nan 0.000 0.508 328 S N 0.334 116.119 115.700 0.141 0.000 2.414 328 S HA -0.157 4.314 4.470 0.003 0.000 0.227 328 S C 1.813 176.464 174.600 0.085 0.000 1.022 328 S CA 0.754 59.056 58.200 0.170 0.000 0.958 328 S CB -0.081 63.174 63.200 0.091 0.000 0.797 328 S HN 0.378 nan 8.310 nan 0.000 0.493 329 E N 1.509 121.721 120.200 0.021 0.000 2.118 329 E HA -0.149 4.203 4.350 0.003 0.000 0.195 329 E C 1.918 178.452 176.600 -0.111 0.000 0.992 329 E CA 1.354 57.724 56.400 -0.050 0.000 0.804 329 E CB -0.323 29.383 29.700 0.011 0.000 0.741 329 E HN 0.564 nan 8.360 nan 0.000 0.458 330 S N -0.371 115.266 115.700 -0.105 0.000 2.365 330 S HA -0.208 4.264 4.470 0.003 0.000 0.225 330 S C 1.637 176.070 174.600 -0.278 0.000 1.039 330 S CA 1.674 59.741 58.200 -0.222 0.000 1.033 330 S CB -0.448 62.546 63.200 -0.344 0.000 0.887 330 S HN 0.409 nan 8.310 nan 0.000 0.447 331 Y N 1.375 121.591 120.300 -0.141 0.000 2.153 331 Y HA -0.020 4.532 4.550 0.004 0.000 0.289 331 Y C 2.717 178.467 175.900 -0.249 0.000 1.127 331 Y CA 0.654 58.657 58.100 -0.161 0.000 1.131 331 Y CB -0.920 37.466 38.460 -0.124 0.000 0.995 331 Y HN 0.250 nan 8.280 nan 0.000 0.505 332 A N 0.234 122.944 122.820 -0.184 0.000 1.903 332 A HA -0.290 4.032 4.320 0.003 0.000 0.219 332 A C 2.239 179.509 177.584 -0.524 0.000 1.191 332 A CA 2.786 54.506 52.037 -0.528 0.000 0.638 332 A CB -1.549 16.806 19.000 -1.074 0.000 0.823 332 A HN 0.536 nan 8.150 nan 0.000 0.451 333 T N -3.002 111.312 114.554 -0.399 0.000 3.113 333 T HA 0.008 4.359 4.350 0.003 0.000 0.263 333 T C 1.680 176.303 174.700 -0.128 0.000 1.143 333 T CA 1.021 63.000 62.100 -0.203 0.000 1.090 333 T CB -0.199 68.609 68.868 -0.101 0.000 0.922 333 T HN 0.525 nan 8.240 nan 0.000 0.521 334 R N 1.326 121.735 120.500 -0.151 0.000 2.153 334 R HA 0.118 4.460 4.340 0.003 0.000 0.218 334 R C 0.361 176.598 176.300 -0.106 0.000 1.072 334 R CA 0.638 56.669 56.100 -0.116 0.000 0.990 334 R CB 0.027 30.255 30.300 -0.121 0.000 0.889 334 R HN 0.503 nan 8.270 nan 0.000 0.452 335 V N -1.708 118.118 119.914 -0.147 0.000 2.604 335 V HA 0.323 4.445 4.120 0.003 0.000 0.305 335 V C -0.174 175.884 176.094 -0.060 0.000 1.043 335 V CA -0.960 61.254 62.300 -0.143 0.000 0.888 335 V CB 2.078 33.667 31.823 -0.390 0.000 0.995 335 V HN -0.108 nan 8.190 nan 0.000 0.429 336 D N 2.317 122.726 120.400 0.015 0.000 2.178 336 D HA -0.003 4.638 4.640 0.003 0.000 0.201 336 D C 1.139 177.506 176.300 0.112 0.000 0.980 336 D CA 2.065 56.107 54.000 0.070 0.000 0.842 336 D CB 0.186 41.032 40.800 0.076 0.000 0.948 336 D HN 0.967 nan 8.370 nan 0.000 0.472 337 S N -2.661 113.111 115.700 0.119 0.000 2.705 337 S HA 0.354 4.826 4.470 0.003 0.000 0.280 337 S C 0.786 175.496 174.600 0.183 0.000 1.174 337 S CA -0.149 58.143 58.200 0.153 0.000 0.823 337 S CB 1.446 64.735 63.200 0.148 0.000 1.162 337 S HN 0.025 nan 8.310 nan 0.000 0.487 338 T N -2.293 112.345 114.554 0.139 0.000 3.088 338 T HA 0.252 4.604 4.350 0.003 0.000 0.259 338 T C 0.177 174.938 174.700 0.102 0.000 1.122 338 T CA 0.689 62.863 62.100 0.123 0.000 1.095 338 T CB -0.996 67.852 68.868 -0.033 0.000 0.930 338 T HN 0.849 nan 8.240 nan 0.000 0.508 339 E N 0.718 120.968 120.200 0.084 0.000 2.230 339 E HA -0.190 4.161 4.350 0.003 0.000 0.206 339 E C 0.991 177.582 176.600 -0.016 0.000 1.309 339 E CA 0.198 56.612 56.400 0.024 0.000 0.697 339 E CB -1.825 27.852 29.700 -0.038 0.000 1.146 339 E HN 0.874 nan 8.360 nan 0.000 0.363 340 G N -1.512 107.274 108.800 -0.024 0.000 2.225 340 G HA2 -0.358 3.604 3.960 0.003 0.000 0.254 340 G HA3 -0.358 3.604 3.960 0.003 0.000 0.254 340 G C 0.457 175.336 174.900 -0.034 0.000 0.988 340 G CA 0.082 45.187 45.100 0.008 0.000 0.625 340 G HN 0.435 nan 8.290 nan 0.000 0.527 341 V N 0.887 120.733 119.914 -0.113 0.000 2.583 341 V HA 0.635 4.756 4.120 0.003 0.000 0.287 341 V C -0.008 175.937 176.094 -0.248 0.000 1.051 341 V CA -0.175 62.081 62.300 -0.073 0.000 1.010 341 V CB 0.903 32.709 31.823 -0.029 0.000 0.988 341 V HN 0.264 nan 8.190 nan 0.000 0.478 342 Y N 2.067 122.432 120.300 0.109 0.000 2.492 342 Y HA 0.647 5.198 4.550 0.002 0.000 0.346 342 Y C -0.254 175.718 175.900 0.120 0.000 0.997 342 Y CA -0.892 57.301 58.100 0.154 0.000 1.025 342 Y CB 2.368 40.917 38.460 0.148 0.000 1.263 342 Y HN 0.318 nan 8.280 nan 0.000 0.454 343 V N 3.717 123.815 119.914 0.307 0.000 2.444 343 V HA 0.406 4.528 4.120 0.003 0.000 0.294 343 V C -0.859 175.381 176.094 0.244 0.000 1.022 343 V CA -0.866 61.519 62.300 0.143 0.000 0.850 343 V CB 1.642 33.467 31.823 0.003 0.000 0.992 343 V HN 0.533 nan 8.190 nan 0.000 0.426 344 V N 8.079 128.036 119.914 0.071 0.000 2.277 344 V HA 0.303 4.425 4.120 0.003 0.000 0.269 344 V C -1.827 174.139 176.094 -0.214 0.000 1.036 344 V CA -1.407 60.877 62.300 -0.027 0.000 0.821 344 V CB 1.755 33.468 31.823 -0.183 0.000 1.052 344 V HN 0.769 nan 8.190 nan 0.000 0.462 345 P HA 0.148 nan 4.420 nan 0.000 0.225 345 P C 0.410 177.240 177.300 -0.784 0.000 1.768 345 P CA -0.016 62.549 63.100 -0.891 0.000 0.943 345 P CB 0.310 31.589 31.700 -0.701 0.000 1.936 346 A N 0.116 122.648 122.820 -0.480 0.000 2.916 346 A HA 0.192 4.514 4.320 0.003 0.000 0.254 346 A C 1.253 178.728 177.584 -0.181 0.000 1.544 346 A CA -0.575 51.316 52.037 -0.244 0.000 1.224 346 A CB -1.687 17.223 19.000 -0.149 0.000 1.012 346 A HN 0.212 nan 8.150 nan 0.000 0.636 347 F N -0.175 119.681 119.950 -0.157 0.000 2.147 347 F HA -0.218 4.310 4.527 0.002 0.000 0.301 347 F C 1.608 177.296 175.800 -0.187 0.000 1.084 347 F CA 1.476 59.336 58.000 -0.232 0.000 1.268 347 F CB 0.104 38.913 39.000 -0.318 0.000 1.009 347 F HN 0.337 nan 8.300 nan 0.000 0.486 348 V N -2.293 117.611 119.914 -0.016 0.000 2.778 348 V HA 0.769 4.890 4.120 0.003 0.000 0.356 348 V C 0.277 176.218 176.094 -0.255 0.000 1.283 348 V CA -0.299 61.897 62.300 -0.174 0.000 1.247 348 V CB -0.292 31.343 31.823 -0.312 0.000 1.408 348 V HN 0.456 nan 8.190 nan 0.000 0.620 349 G N 1.000 109.755 108.800 -0.074 0.000 2.725 349 G HA2 -0.120 3.841 3.960 0.003 0.000 0.220 349 G HA3 -0.120 3.841 3.960 0.003 0.000 0.220 349 G C -0.931 174.077 174.900 0.180 0.000 1.357 349 G CA -0.254 44.857 45.100 0.018 0.000 0.866 349 G HN 0.698 nan 8.290 nan 0.000 0.548 350 L N 0.814 122.145 121.223 0.180 0.000 2.346 350 L HA 0.731 5.073 4.340 0.003 0.000 0.274 350 L C 1.321 178.096 176.870 -0.158 0.000 1.007 350 L CA -0.242 54.632 54.840 0.056 0.000 0.818 350 L CB 1.665 43.706 42.059 -0.030 0.000 1.284 350 L HN 1.083 nan 8.230 nan 0.000 0.424 351 G N 0.644 108.993 108.800 -0.752 0.000 2.945 351 G HA2 0.247 4.209 3.960 0.003 0.000 0.156 351 G HA3 0.247 4.209 3.960 0.003 0.000 0.156 351 G C -0.357 173.677 174.900 -1.442 0.000 1.375 351 G CA -0.330 43.721 45.100 -1.747 0.000 1.039 351 G HN 0.435 nan 8.290 nan 0.000 0.586 352 T N 2.569 116.416 114.554 -1.179 0.000 2.905 352 T HA 0.277 4.629 4.350 0.003 0.000 0.299 352 T C -1.615 172.877 174.700 -0.346 0.000 1.024 352 T CA 0.104 61.918 62.100 -0.477 0.000 1.151 352 T CB 1.367 70.174 68.868 -0.101 0.000 0.987 352 T HN 0.312 nan 8.240 nan 0.000 0.535 353 P HA 0.224 nan 4.420 nan 0.000 0.278 353 P C 0.017 177.154 177.300 -0.272 0.000 1.502 353 P CA -0.062 62.875 63.100 -0.272 0.000 1.114 353 P CB 0.182 31.724 31.700 -0.263 0.000 1.541 354 Y N -1.728 118.515 120.300 -0.095 0.000 2.262 354 Y HA 0.144 4.696 4.550 0.004 0.000 0.295 354 Y C 0.563 176.548 175.900 0.141 0.000 1.121 354 Y CA 0.286 58.386 58.100 0.000 0.000 1.144 354 Y CB -0.863 37.560 38.460 -0.062 0.000 1.043 354 Y HN -0.170 nan 8.280 nan 0.000 0.528 355 W N 1.870 123.305 121.300 0.225 0.000 5.238 355 W HA -0.201 4.461 4.660 0.003 0.000 0.433 355 W C -0.690 175.943 176.519 0.189 0.000 1.744 355 W CA 0.369 57.835 57.345 0.201 0.000 0.878 355 W CB -0.962 28.602 29.460 0.174 0.000 2.931 355 W HN 0.087 nan 8.180 nan 0.000 1.147 356 D N 0.172 120.757 120.400 0.307 0.000 2.408 356 D HA 0.342 4.984 4.640 0.003 0.000 0.261 356 D C 0.931 177.332 176.300 0.167 0.000 1.190 356 D CA -0.003 54.120 54.000 0.206 0.000 0.910 356 D CB 0.942 41.810 40.800 0.114 0.000 1.097 356 D HN -0.044 nan 8.370 nan 0.000 0.522 357 S N 1.951 117.760 115.700 0.181 0.000 2.400 357 S HA -0.145 4.327 4.470 0.003 0.000 0.232 357 S C 1.500 176.124 174.600 0.041 0.000 1.025 357 S CA 0.849 59.111 58.200 0.102 0.000 0.993 357 S CB 0.160 63.420 63.200 0.100 0.000 0.808 357 S HN 0.527 nan 8.310 nan 0.000 0.478 358 E N 1.450 121.678 120.200 0.047 0.000 2.285 358 E HA 0.201 4.552 4.350 0.003 0.000 0.194 358 E C 0.947 177.552 176.600 0.009 0.000 0.997 358 E CA 0.221 56.631 56.400 0.017 0.000 0.845 358 E CB -0.400 29.304 29.700 0.007 0.000 0.782 358 E HN 0.499 nan 8.360 nan 0.000 0.491 359 A N 2.038 124.867 122.820 0.016 0.000 2.466 359 A HA 0.258 4.580 4.320 0.003 0.000 0.238 359 A C 0.508 178.102 177.584 0.016 0.000 1.074 359 A CA 0.107 52.149 52.037 0.009 0.000 0.774 359 A CB 0.474 19.457 19.000 -0.028 0.000 1.015 359 A HN -0.071 nan 8.150 nan 0.000 0.498 360 R N -0.064 120.461 120.500 0.043 0.000 2.869 360 R HA 0.515 4.857 4.340 0.003 0.000 0.263 360 R C 0.302 176.588 176.300 -0.024 0.000 1.066 360 R CA -0.180 55.944 56.100 0.039 0.000 0.960 360 R CB 1.088 31.460 30.300 0.120 0.000 1.221 360 R HN 0.952 nan 8.270 nan 0.000 0.474 361 G N -0.044 108.725 108.800 -0.053 0.000 2.432 361 G HA2 0.438 4.400 3.960 0.003 0.000 0.239 361 G HA3 0.438 4.400 3.960 0.003 0.000 0.239 361 G C -0.717 174.095 174.900 -0.147 0.000 1.291 361 G CA 0.284 45.281 45.100 -0.172 0.000 0.863 361 G HN 0.591 nan 8.290 nan 0.000 0.560 362 A N 1.380 124.081 122.820 -0.198 0.000 2.606 362 A HA 0.773 5.095 4.320 0.003 0.000 0.293 362 A C -0.875 176.463 177.584 -0.410 0.000 1.082 362 A CA -0.660 51.172 52.037 -0.342 0.000 0.685 362 A CB 1.316 20.104 19.000 -0.354 0.000 1.284 362 A HN 0.714 nan 8.150 nan 0.000 0.408 363 I N 0.469 120.643 120.570 -0.661 0.000 2.647 363 I HA 0.657 4.829 4.170 0.003 0.000 0.295 363 I C -1.290 174.384 176.117 -0.737 0.000 1.078 363 I CA -0.332 60.689 61.300 -0.465 0.000 1.048 363 I CB 2.020 39.877 38.000 -0.238 0.000 1.239 363 I HN 0.630 nan 8.210 nan 0.000 0.421 364 F N 0.980 120.923 119.950 -0.012 0.000 2.675 364 F HA 0.659 5.186 4.527 0.001 0.000 0.324 364 F C 1.073 176.902 175.800 0.048 0.000 1.106 364 F CA -0.521 57.484 58.000 0.008 0.000 0.970 364 F CB 1.638 40.633 39.000 -0.008 0.000 1.385 364 F HN 0.620 nan 8.300 nan 0.000 0.489 365 G N 0.709 109.664 108.800 0.257 0.000 2.148 365 G HA2 -0.260 3.702 3.960 0.003 0.000 0.254 365 G HA3 -0.260 3.702 3.960 0.003 0.000 0.254 365 G C -0.216 174.731 174.900 0.079 0.000 0.981 365 G CA -0.196 44.999 45.100 0.158 0.000 0.670 365 G HN 0.485 nan 8.290 nan 0.000 0.528 366 L N 1.116 122.378 121.223 0.065 0.000 2.461 366 L HA 0.573 4.914 4.340 0.003 0.000 0.272 366 L C 1.163 178.047 176.870 0.022 0.000 1.197 366 L CA 0.729 55.593 54.840 0.039 0.000 0.836 366 L CB 0.804 42.887 42.059 0.040 0.000 1.105 366 L HN 0.500 nan 8.230 nan 0.000 0.477 367 T N -1.571 112.985 114.554 0.004 0.000 2.787 367 T HA 0.363 4.715 4.350 0.003 0.000 0.297 367 T C 0.703 175.395 174.700 -0.014 0.000 1.221 367 T CA -1.006 61.089 62.100 -0.007 0.000 1.006 367 T CB 1.588 70.445 68.868 -0.019 0.000 1.328 367 T HN 0.499 nan 8.240 nan 0.000 0.509 368 R N 0.044 120.536 120.500 -0.013 0.000 2.152 368 R HA 0.040 4.382 4.340 0.003 0.000 0.232 368 R C 2.364 178.651 176.300 -0.023 0.000 1.117 368 R CA 1.407 57.499 56.100 -0.013 0.000 0.981 368 R CB -0.714 29.580 30.300 -0.010 0.000 0.870 368 R HN 0.833 nan 8.270 nan 0.000 0.451 369 G N 0.427 109.202 108.800 -0.040 0.000 2.744 369 G HA2 -0.106 3.855 3.960 0.003 0.000 0.211 369 G HA3 -0.106 3.855 3.960 0.003 0.000 0.211 369 G C 0.304 175.128 174.900 -0.127 0.000 1.143 369 G CA 0.050 45.111 45.100 -0.065 0.000 0.788 369 G HN 0.140 nan 8.290 nan 0.000 0.534 370 T N 2.103 116.592 114.554 -0.108 0.000 2.761 370 T HA 0.236 4.588 4.350 0.003 0.000 0.287 370 T C 0.130 174.841 174.700 0.018 0.000 0.931 370 T CA 0.391 62.422 62.100 -0.116 0.000 1.164 370 T CB 0.728 69.589 68.868 -0.011 0.000 0.876 370 T HN 0.387 nan 8.240 nan 0.000 0.534 371 E N 2.002 122.301 120.200 0.165 0.000 2.239 371 E HA 0.263 4.615 4.350 0.003 0.000 0.261 371 E C 1.213 177.958 176.600 0.241 0.000 1.016 371 E CA -0.925 55.629 56.400 0.257 0.000 0.882 371 E CB 1.226 31.126 29.700 0.333 0.000 1.190 371 E HN 0.452 nan 8.360 nan 0.000 0.415 372 K N 1.025 121.473 120.400 0.079 0.000 2.074 372 K HA -0.273 4.048 4.320 0.003 0.000 0.209 372 K C 1.366 177.964 176.600 -0.003 0.000 1.048 372 K CA 1.809 58.074 56.287 -0.037 0.000 0.926 372 K CB 0.103 32.518 32.500 -0.141 0.000 0.713 372 K HN 0.357 nan 8.250 nan 0.000 0.444 373 E N 0.010 120.222 120.200 0.020 0.000 2.023 373 E HA -0.192 4.159 4.350 0.003 0.000 0.196 373 E C 1.840 178.408 176.600 -0.053 0.000 1.003 373 E CA 2.042 58.425 56.400 -0.029 0.000 0.809 373 E CB -0.415 29.206 29.700 -0.131 0.000 0.755 373 E HN 0.515 nan 8.360 nan 0.000 0.449 374 H N -1.123 117.979 119.070 0.054 0.000 2.353 374 H HA -0.129 4.430 4.556 0.004 0.000 0.298 374 H C 1.800 177.169 175.328 0.068 0.000 1.103 374 H CA 1.528 57.603 56.048 0.044 0.000 1.293 374 H CB -0.384 29.405 29.762 0.046 0.000 1.372 374 H HN 0.168 nan 8.280 nan 0.000 0.501 375 F N 0.539 120.539 119.950 0.083 0.000 2.134 375 F HA -0.147 4.380 4.527 0.001 0.000 0.299 375 F C 2.073 177.878 175.800 0.009 0.000 1.097 375 F CA 1.229 59.251 58.000 0.036 0.000 1.264 375 F CB -0.145 38.854 39.000 -0.002 0.000 1.001 375 F HN 0.037 nan 8.300 nan 0.000 0.479 376 I N -0.054 120.661 120.570 0.243 0.000 2.233 376 I HA -0.249 3.923 4.170 0.003 0.000 0.243 376 I C 2.623 178.752 176.117 0.020 0.000 1.093 376 I CA 1.217 62.583 61.300 0.111 0.000 1.380 376 I CB -0.546 37.442 38.000 -0.021 0.000 1.067 376 I HN 0.031 nan 8.210 nan 0.000 0.413 377 R N 1.321 121.800 120.500 -0.035 0.000 2.103 377 R HA -0.230 4.112 4.340 0.003 0.000 0.242 377 R C 2.286 178.570 176.300 -0.026 0.000 1.142 377 R CA 1.813 57.856 56.100 -0.096 0.000 0.960 377 R CB -0.296 29.923 30.300 -0.135 0.000 0.858 377 R HN 0.383 nan 8.270 nan 0.000 0.439 378 A N -0.334 122.472 122.820 -0.023 0.000 2.019 378 A HA -0.112 4.210 4.320 0.003 0.000 0.219 378 A C 2.054 179.646 177.584 0.013 0.000 1.164 378 A CA 1.899 53.922 52.037 -0.022 0.000 0.644 378 A CB -0.508 18.445 19.000 -0.079 0.000 0.805 378 A HN 0.471 nan 8.150 nan 0.000 0.449 379 T N 0.202 114.755 114.554 -0.000 0.000 2.809 379 T HA 0.030 4.382 4.350 0.003 0.000 0.260 379 T C 1.818 176.559 174.700 0.068 0.000 1.039 379 T CA 1.126 63.262 62.100 0.060 0.000 1.141 379 T CB -0.317 68.622 68.868 0.119 0.000 0.869 379 T HN 0.353 nan 8.240 nan 0.000 0.437 380 L N 0.902 122.159 121.223 0.057 0.000 2.042 380 L HA -0.126 4.216 4.340 0.003 0.000 0.210 380 L C 2.706 179.549 176.870 -0.044 0.000 1.076 380 L CA 1.509 56.391 54.840 0.069 0.000 0.749 380 L CB -0.588 41.572 42.059 0.168 0.000 0.893 380 L HN 0.348 nan 8.230 nan 0.000 0.432 381 E N -0.216 119.892 120.200 -0.155 0.000 2.150 381 E HA -0.181 4.171 4.350 0.003 0.000 0.193 381 E C 2.293 178.718 176.600 -0.291 0.000 0.985 381 E CA 1.338 57.415 56.400 -0.537 0.000 0.814 381 E CB -0.027 29.230 29.700 -0.738 0.000 0.752 381 E HN 0.546 nan 8.360 nan 0.000 0.466 382 S N 1.049 116.741 115.700 -0.012 0.000 2.400 382 S HA -0.170 4.302 4.470 0.003 0.000 0.232 382 S C 2.042 176.592 174.600 -0.083 0.000 1.025 382 S CA 0.754 58.964 58.200 0.018 0.000 0.993 382 S CB -0.488 62.827 63.200 0.191 0.000 0.808 382 S HN 0.151 nan 8.310 nan 0.000 0.478 383 L N 0.779 121.987 121.223 -0.024 0.000 2.081 383 L HA -0.139 4.202 4.340 0.003 0.000 0.212 383 L C 2.896 179.780 176.870 0.023 0.000 1.080 383 L CA 1.405 56.272 54.840 0.045 0.000 0.754 383 L CB -0.848 41.273 42.059 0.102 0.000 0.893 383 L HN 0.467 nan 8.230 nan 0.000 0.433 384 C N -2.027 117.217 119.300 -0.093 0.000 2.518 384 C HA -0.106 4.355 4.460 0.003 0.000 0.279 384 C C 2.625 177.508 174.990 -0.178 0.000 1.279 384 C CA -0.181 58.782 59.018 -0.091 0.000 1.703 384 C CB -0.792 26.939 27.740 -0.014 0.000 2.072 384 C HN 0.419 nan 8.230 nan 0.000 0.487 385 Y N 1.630 121.756 120.300 -0.290 0.000 2.069 385 Y HA -0.283 4.270 4.550 0.004 0.000 0.278 385 Y C 2.678 178.278 175.900 -0.500 0.000 1.175 385 Y CA 1.829 59.534 58.100 -0.658 0.000 1.134 385 Y CB -1.156 36.192 38.460 -1.854 0.000 0.965 385 Y HN 0.443 nan 8.280 nan 0.000 0.498 386 Q N -0.897 118.743 119.800 -0.267 0.000 2.135 386 Q HA -0.196 4.146 4.340 0.003 0.000 0.204 386 Q C 2.164 178.173 176.000 0.016 0.000 0.981 386 Q CA 2.152 57.974 55.803 0.032 0.000 0.856 386 Q CB -0.415 28.352 28.738 0.049 0.000 0.902 386 Q HN 0.478 nan 8.270 nan 0.000 0.425 387 T N 0.380 114.917 114.554 -0.028 0.000 2.746 387 T HA -0.186 4.166 4.350 0.003 0.000 0.267 387 T C 1.677 176.368 174.700 -0.014 0.000 1.039 387 T CA 1.389 63.467 62.100 -0.037 0.000 1.142 387 T CB -0.184 68.686 68.868 0.004 0.000 0.866 387 T HN 0.293 nan 8.240 nan 0.000 0.444 388 R N 0.947 121.447 120.500 -0.000 0.000 2.081 388 R HA -0.139 4.203 4.340 0.003 0.000 0.235 388 R C 1.907 178.260 176.300 0.088 0.000 1.131 388 R CA 1.832 57.926 56.100 -0.009 0.000 0.960 388 R CB -0.290 29.954 30.300 -0.093 0.000 0.856 388 R HN 0.243 nan 8.270 nan 0.000 0.436 389 D N 0.338 120.873 120.400 0.226 0.000 2.116 389 D HA -0.115 4.526 4.640 0.003 0.000 0.193 389 D C 0.961 177.300 176.300 0.064 0.000 0.998 389 D CA 0.982 55.123 54.000 0.234 0.000 0.836 389 D CB -0.325 40.661 40.800 0.310 0.000 0.951 389 D HN 0.032 nan 8.370 nan 0.000 0.449 396 K N 1.395 121.799 120.400 0.007 0.000 2.005 396 K HA 0.095 4.417 4.320 0.003 0.000 0.206 396 K C 1.042 177.648 176.600 0.010 0.000 1.044 396 K CA 1.500 57.792 56.287 0.009 0.000 0.942 396 K CB -0.249 32.259 32.500 0.012 0.000 0.727 396 K HN 0.234 nan 8.250 nan 0.000 0.439 397 D N 0.605 121.014 120.400 0.015 0.000 2.265 397 D HA -0.122 4.519 4.640 0.003 0.000 0.208 397 D C 1.828 178.135 176.300 0.011 0.000 0.977 397 D CA 1.528 55.538 54.000 0.016 0.000 0.871 397 D CB -0.011 40.805 40.800 0.026 0.000 0.925 397 D HN 0.255 nan 8.370 nan 0.000 0.485 398 S N -1.982 113.723 115.700 0.009 0.000 2.506 398 S HA 0.313 4.785 4.470 0.003 0.000 0.219 398 S C 1.896 176.497 174.600 0.002 0.000 1.031 398 S CA 0.663 58.866 58.200 0.005 0.000 0.911 398 S CB 0.829 64.033 63.200 0.006 0.000 0.812 398 S HN 0.249 nan 8.310 nan 0.000 0.497 399 G N 1.677 110.478 108.800 0.001 0.000 2.220 399 G HA2 -0.277 3.684 3.960 0.003 0.000 0.269 399 G HA3 -0.277 3.684 3.960 0.003 0.000 0.269 399 G C 0.157 175.055 174.900 -0.003 0.000 0.977 399 G CA 0.639 45.739 45.100 -0.001 0.000 0.634 399 G HN 0.614 nan 8.290 nan 0.000 0.539 400 I N 1.047 121.614 120.570 -0.004 0.000 2.823 400 I HA 0.335 4.506 4.170 0.003 0.000 0.290 400 I C -0.405 175.706 176.117 -0.010 0.000 1.091 400 I CA -0.320 60.976 61.300 -0.007 0.000 1.365 400 I CB 0.764 38.760 38.000 -0.007 0.000 1.427 400 I HN -0.064 nan 8.210 nan 0.000 0.583 401 D N 4.199 124.591 120.400 -0.013 0.000 2.471 401 D HA 0.262 4.904 4.640 0.003 0.000 0.245 401 D C -0.574 175.715 176.300 -0.018 0.000 1.116 401 D CA -0.275 53.715 54.000 -0.016 0.000 0.853 401 D CB 2.159 42.950 40.800 -0.016 0.000 1.123 401 D HN 0.021 nan 8.370 nan 0.000 0.540 402 V N 3.302 123.204 119.914 -0.020 0.000 2.572 402 V HA -0.010 4.112 4.120 0.003 0.000 0.291 402 V C 1.574 177.655 176.094 -0.021 0.000 1.039 402 V CA 0.417 62.704 62.300 -0.021 0.000 1.055 402 V CB 1.090 32.901 31.823 -0.020 0.000 0.969 402 V HN 0.544 nan 8.190 nan 0.000 0.482 403 Q N 3.092 122.881 119.800 -0.019 0.000 2.350 403 Q HA 0.234 4.576 4.340 0.003 0.000 0.225 403 Q C 0.596 176.591 176.000 -0.009 0.000 0.878 403 Q CA 0.336 56.129 55.803 -0.016 0.000 0.935 403 Q CB 0.941 29.669 28.738 -0.015 0.000 1.099 403 Q HN 0.614 nan 8.270 nan 0.000 0.527 404 S N 0.546 116.242 115.700 -0.007 0.000 2.653 404 S HA 0.428 4.900 4.470 0.003 0.000 0.268 404 S C -1.747 172.857 174.600 0.007 0.000 1.153 404 S CA -0.858 57.346 58.200 0.008 0.000 1.036 404 S CB 1.335 64.543 63.200 0.012 0.000 1.103 404 S HN 0.308 nan 8.310 nan 0.000 0.466 405 L N 5.168 126.405 121.223 0.025 0.000 2.289 405 L HA 0.649 4.991 4.340 0.003 0.000 0.285 405 L C 0.155 177.065 176.870 0.067 0.000 1.049 405 L CA -0.067 54.791 54.840 0.029 0.000 0.804 405 L CB 1.000 43.078 42.059 0.033 0.000 1.195 405 L HN 0.755 nan 8.230 nan 0.000 0.428 406 R N 3.646 124.177 120.500 0.051 0.000 2.490 406 R HA 0.688 5.030 4.340 0.003 0.000 0.278 406 R C -0.863 175.520 176.300 0.139 0.000 1.069 406 R CA -0.446 55.721 56.100 0.111 0.000 1.080 406 R CB 1.414 31.736 30.300 0.038 0.000 1.030 406 R HN 0.639 nan 8.270 nan 0.000 0.491 407 V N -1.442 118.593 119.914 0.201 0.000 3.130 407 V HA 0.731 4.853 4.120 0.003 0.000 0.310 407 V C -1.344 174.888 176.094 0.230 0.000 1.158 407 V CA -0.985 61.453 62.300 0.230 0.000 1.029 407 V CB 2.399 34.393 31.823 0.285 0.000 1.057 407 V HN 0.973 nan 8.190 nan 0.000 0.436 408 D N -0.865 119.687 120.400 0.254 0.000 2.725 408 D HA 0.792 5.434 4.640 0.003 0.000 0.292 408 D C -0.135 176.315 176.300 0.250 0.000 1.288 408 D CA 0.264 54.393 54.000 0.215 0.000 0.784 408 D CB 0.977 41.886 40.800 0.182 0.000 1.308 408 D HN 2.163 nan 8.370 nan 0.000 0.429 409 G N -2.021 106.900 108.800 0.203 0.000 2.381 409 G HA2 0.454 4.416 3.960 0.003 0.000 0.672 409 G HA3 0.454 4.416 3.960 0.003 0.000 0.672 409 G C 0.631 175.636 174.900 0.175 0.000 1.324 409 G CA 0.166 45.393 45.100 0.212 0.000 0.975 409 G HN 1.203 nan 8.290 nan 0.000 0.593 410 G N -0.378 108.526 108.800 0.173 0.000 2.432 410 G HA2 0.293 4.255 3.960 0.003 0.000 0.219 410 G HA3 0.293 4.255 3.960 0.003 0.000 0.219 410 G C 1.874 176.839 174.900 0.109 0.000 1.135 410 G CA 2.494 47.675 45.100 0.136 0.000 0.767 410 G HN 1.904 nan 8.290 nan 0.000 0.550 411 A N 0.537 123.430 122.820 0.122 0.000 2.123 411 A HA 0.249 4.571 4.320 0.003 0.000 0.214 411 A C 2.501 180.050 177.584 -0.059 0.000 1.152 411 A CA 1.283 53.349 52.037 0.048 0.000 0.728 411 A CB -0.381 18.661 19.000 0.070 0.000 0.814 411 A HN 0.784 nan 8.150 nan 0.000 0.464 412 V N -1.532 118.357 119.914 -0.042 0.000 2.828 412 V HA -0.264 3.857 4.120 0.003 0.000 0.260 412 V C 1.811 177.862 176.094 -0.071 0.000 1.101 412 V CA 2.236 64.467 62.300 -0.115 0.000 1.123 412 V CB -1.034 30.790 31.823 0.001 0.000 0.704 412 V HN 0.548 nan 8.190 nan 0.000 0.493 413 K N 1.235 121.629 120.400 -0.011 0.000 2.097 413 K HA -0.077 4.245 4.320 0.003 0.000 0.206 413 K C 1.254 177.861 176.600 0.011 0.000 1.049 413 K CA 1.066 57.364 56.287 0.018 0.000 0.933 413 K CB -0.423 32.097 32.500 0.033 0.000 0.717 413 K HN 0.505 nan 8.250 nan 0.000 0.442 414 N N 2.030 120.720 118.700 -0.016 0.000 2.416 414 N HA -0.033 4.709 4.740 0.003 0.000 0.271 414 N C 0.026 175.517 175.510 -0.033 0.000 1.245 414 N CA 0.158 53.209 53.050 0.003 0.000 0.940 414 N CB 0.351 38.846 38.487 0.013 0.000 1.175 414 N HN 0.075 nan 8.380 nan 0.000 0.483 415 N N 2.911 121.639 118.700 0.047 0.000 2.104 415 N HA -0.189 4.553 4.740 0.003 0.000 0.190 415 N C 1.301 176.821 175.510 0.017 0.000 1.024 415 N CA 0.837 53.931 53.050 0.074 0.000 0.853 415 N CB -0.503 38.130 38.487 0.242 0.000 1.008 415 N HN 0.623 nan 8.380 nan 0.000 0.424 416 F N 1.784 121.713 119.950 -0.034 0.000 2.091 416 F HA -0.063 4.466 4.527 0.003 0.000 0.299 416 F C 1.070 176.822 175.800 -0.080 0.000 1.103 416 F CA 0.839 58.822 58.000 -0.027 0.000 1.228 416 F CB -0.294 38.690 39.000 -0.027 0.000 0.984 416 F HN -0.131 nan 8.300 nan 0.000 0.477 420 F N 1.917 121.581 119.950 -0.477 0.000 2.216 420 F HA -0.080 4.449 4.527 0.003 0.000 0.300 420 F C 2.082 177.659 175.800 -0.372 0.000 1.085 420 F CA 2.214 59.921 58.000 -0.488 0.000 1.326 420 F CB 0.259 38.795 39.000 -0.772 0.000 1.027 420 F HN 0.303 nan 8.300 nan 0.000 0.497 421 Q N 0.798 120.480 119.800 -0.196 0.000 2.016 421 Q HA -0.115 4.227 4.340 0.003 0.000 0.200 421 Q C 2.280 178.156 176.000 -0.207 0.000 0.978 421 Q CA 2.127 57.823 55.803 -0.178 0.000 0.833 421 Q CB -0.779 27.875 28.738 -0.140 0.000 0.895 421 Q HN 0.389 nan 8.270 nan 0.000 0.427 422 A N 0.463 123.181 122.820 -0.170 0.000 1.978 422 A HA -0.224 4.097 4.320 0.003 0.000 0.220 422 A C 1.706 179.193 177.584 -0.161 0.000 1.170 422 A CA 1.982 53.956 52.037 -0.105 0.000 0.636 422 A CB -0.693 18.306 19.000 -0.000 0.000 0.810 422 A HN 0.496 nan 8.150 nan 0.000 0.448 423 D N -0.669 119.574 120.400 -0.262 0.000 2.110 423 D HA -0.049 4.592 4.640 0.003 0.000 0.202 423 D C 1.755 177.827 176.300 -0.379 0.000 0.975 423 D CA 0.946 54.760 54.000 -0.310 0.000 0.839 423 D CB -0.443 40.127 40.800 -0.384 0.000 0.996 423 D HN 0.356 nan 8.370 nan 0.000 0.464 424 I N 0.564 120.784 120.570 -0.583 0.000 2.394 424 I HA -0.163 4.009 4.170 0.003 0.000 0.251 424 I C 1.940 177.868 176.117 -0.316 0.000 1.136 424 I CA 0.889 61.888 61.300 -0.502 0.000 1.425 424 I CB 0.202 37.802 38.000 -0.666 0.000 1.079 424 I HN -0.191 nan 8.210 nan 0.000 0.425 425 V N 0.392 120.147 119.914 -0.265 0.000 3.506 425 V HA 0.072 4.193 4.120 0.003 0.000 0.263 425 V C 1.011 177.010 176.094 -0.157 0.000 1.203 425 V CA 0.813 62.992 62.300 -0.201 0.000 1.133 425 V CB -0.815 30.922 31.823 -0.145 0.000 0.802 425 V HN 0.707 nan 8.190 nan 0.000 0.459 426 N N 0.723 119.331 118.700 -0.153 0.000 2.754 426 N HA -0.162 4.580 4.740 0.003 0.000 0.248 426 N C -0.167 175.298 175.510 -0.076 0.000 1.093 426 N CA 1.167 54.151 53.050 -0.109 0.000 0.699 426 N CB -1.138 37.290 38.487 -0.099 0.000 1.016 426 N HN 0.518 nan 8.380 nan 0.000 0.552 427 T N -0.513 114.001 114.554 -0.068 0.000 2.901 427 T HA 0.545 4.897 4.350 0.003 0.000 0.293 427 T C -0.294 174.398 174.700 -0.014 0.000 1.084 427 T CA -0.425 61.652 62.100 -0.038 0.000 1.008 427 T CB 1.545 70.391 68.868 -0.037 0.000 1.170 427 T HN 0.066 nan 8.240 nan 0.000 0.509 428 S N 1.216 116.921 115.700 0.008 0.000 2.545 428 S HA 0.489 4.960 4.470 0.003 0.000 0.275 428 S C -0.182 174.458 174.600 0.067 0.000 1.299 428 S CA -0.688 57.538 58.200 0.043 0.000 1.048 428 S CB 0.589 63.812 63.200 0.039 0.000 0.938 428 S HN 0.460 nan 8.310 nan 0.000 0.496 429 V N 3.491 123.478 119.914 0.122 0.000 2.459 429 V HA 0.371 4.493 4.120 0.003 0.000 0.295 429 V C -0.090 176.138 176.094 0.224 0.000 1.029 429 V CA -0.662 61.722 62.300 0.140 0.000 0.874 429 V CB 1.561 33.431 31.823 0.077 0.000 0.985 429 V HN 0.827 nan 8.190 nan 0.000 0.438 430 E N 3.862 124.185 120.200 0.204 0.000 2.145 430 E HA 0.465 4.816 4.350 0.003 0.000 0.270 430 E C -0.560 176.207 176.600 0.278 0.000 0.906 430 E CA -0.663 55.892 56.400 0.257 0.000 0.761 430 E CB 2.293 32.162 29.700 0.282 0.000 1.116 430 E HN 0.478 nan 8.360 nan 0.000 0.408 431 R N 4.617 125.267 120.500 0.250 0.000 2.265 431 R HA 0.304 4.646 4.340 0.003 0.000 0.328 431 R C -2.426 173.906 176.300 0.054 0.000 0.969 431 R CA -2.004 54.206 56.100 0.183 0.000 0.832 431 R CB 0.874 31.301 30.300 0.211 0.000 1.139 431 R HN 0.278 nan 8.270 nan 0.000 0.457 432 P HA 0.029 nan 4.420 nan 0.000 0.274 432 P C -0.292 176.849 177.300 -0.266 0.000 1.237 432 P CA -0.115 62.759 63.100 -0.376 0.000 0.793 432 P CB 1.080 32.586 31.700 -0.323 0.000 0.977 433 E N 0.912 120.890 120.200 -0.369 0.000 2.072 433 E HA -0.056 4.296 4.350 0.003 0.000 0.191 433 E C 0.314 176.848 176.600 -0.110 0.000 0.985 433 E CA 0.778 57.060 56.400 -0.196 0.000 0.801 433 E CB -0.053 29.529 29.700 -0.197 0.000 0.750 433 E HN 0.417 nan 8.360 nan 0.000 0.452 434 I N 2.077 122.575 120.570 -0.120 0.000 2.313 434 I HA 0.065 4.236 4.170 0.003 0.000 0.286 434 I C 0.598 176.736 176.117 0.035 0.000 1.091 434 I CA -0.106 61.193 61.300 -0.002 0.000 1.216 434 I CB 1.156 39.194 38.000 0.064 0.000 1.434 434 I HN 0.100 nan 8.210 nan 0.000 0.487 435 Q N 3.504 123.337 119.800 0.054 0.000 2.378 435 Q HA -0.084 4.258 4.340 0.003 0.000 0.205 435 Q C 0.646 176.722 176.000 0.127 0.000 0.954 435 Q CA 0.683 56.540 55.803 0.089 0.000 0.901 435 Q CB 0.177 28.964 28.738 0.081 0.000 0.981 435 Q HN 0.582 nan 8.270 nan 0.000 0.483 436 E N 1.111 121.397 120.200 0.143 0.000 2.422 436 E HA -0.019 4.332 4.350 0.003 0.000 0.267 436 E C 0.798 177.514 176.600 0.194 0.000 1.466 436 E CA 0.447 56.950 56.400 0.173 0.000 1.767 436 E CB -0.348 29.463 29.700 0.184 0.000 1.471 436 E HN 0.238 nan 8.360 nan 0.000 0.446 437 T N -2.078 112.574 114.554 0.163 0.000 2.822 437 T HA -0.222 4.130 4.350 0.003 0.000 0.270 437 T C 1.652 176.427 174.700 0.125 0.000 1.064 437 T CA 1.814 63.997 62.100 0.139 0.000 1.131 437 T CB -0.579 68.366 68.868 0.129 0.000 0.858 437 T HN 0.173 nan 8.240 nan 0.000 0.483 438 T N 1.984 116.619 114.554 0.134 0.000 2.746 438 T HA 0.072 4.424 4.350 0.003 0.000 0.267 438 T C 2.428 177.206 174.700 0.129 0.000 1.039 438 T CA 1.409 63.583 62.100 0.122 0.000 1.142 438 T CB -0.757 68.181 68.868 0.117 0.000 0.866 438 T HN 0.657 nan 8.240 nan 0.000 0.444 439 A N 0.854 123.773 122.820 0.164 0.000 1.970 439 A HA 0.138 4.460 4.320 0.003 0.000 0.216 439 A C 2.201 179.845 177.584 0.099 0.000 1.170 439 A CA 0.843 52.993 52.037 0.188 0.000 0.645 439 A CB -0.633 18.539 19.000 0.287 0.000 0.816 439 A HN 0.422 nan 8.150 nan 0.000 0.447 440 L N 0.195 121.452 121.223 0.057 0.000 2.083 440 L HA -0.018 4.323 4.340 0.003 0.000 0.209 440 L C 2.286 179.138 176.870 -0.031 0.000 1.083 440 L CA 2.249 56.959 54.840 -0.216 0.000 0.752 440 L CB -0.867 41.170 42.059 -0.036 0.000 0.899 440 L HN 0.277 nan 8.230 nan 0.000 0.433 441 G N -0.880 107.971 108.800 0.085 0.000 2.433 441 G HA2 -0.279 3.683 3.960 0.003 0.000 0.216 441 G HA3 -0.279 3.683 3.960 0.003 0.000 0.216 441 G C 1.621 176.658 174.900 0.228 0.000 1.186 441 G CA 0.829 46.066 45.100 0.230 0.000 0.779 441 G HN 0.630 nan 8.290 nan 0.000 0.543 442 A N 1.118 124.015 122.820 0.129 0.000 1.978 442 A HA 0.186 4.508 4.320 0.003 0.000 0.220 442 A C 2.798 180.452 177.584 0.116 0.000 1.170 442 A CA 2.369 54.467 52.037 0.102 0.000 0.636 442 A CB -0.768 18.287 19.000 0.092 0.000 0.810 442 A HN 0.836 nan 8.150 nan 0.000 0.448 443 A N -0.911 121.958 122.820 0.080 0.000 1.851 443 A HA -0.052 4.269 4.320 0.003 0.000 0.216 443 A C 1.953 179.662 177.584 0.209 0.000 1.195 443 A CA 1.665 53.737 52.037 0.058 0.000 0.622 443 A CB -0.849 17.987 19.000 -0.273 0.000 0.831 443 A HN 0.462 nan 8.150 nan 0.000 0.444 444 F N 0.133 120.136 119.950 0.089 0.000 2.171 444 F HA -0.123 4.405 4.527 0.003 0.000 0.300 444 F C 2.173 178.128 175.800 0.259 0.000 1.090 444 F CA 1.324 59.446 58.000 0.204 0.000 1.293 444 F CB -0.432 38.625 39.000 0.096 0.000 1.013 444 F HN 0.097 nan 8.300 nan 0.000 0.486 445 L N -0.797 120.607 121.223 0.302 0.000 2.042 445 L HA -0.274 4.068 4.340 0.003 0.000 0.210 445 L C 2.680 179.615 176.870 0.108 0.000 1.076 445 L CA 1.292 56.185 54.840 0.089 0.000 0.749 445 L CB -1.128 40.900 42.059 -0.052 0.000 0.893 445 L HN 0.167 nan 8.230 nan 0.000 0.432 446 A N 0.312 123.204 122.820 0.119 0.000 1.841 446 A HA -0.075 4.247 4.320 0.003 0.000 0.214 446 A C 2.427 180.058 177.584 0.077 0.000 1.195 446 A CA 1.547 53.627 52.037 0.072 0.000 0.611 446 A CB -1.422 17.605 19.000 0.045 0.000 0.835 446 A HN 0.403 nan 8.150 nan 0.000 0.443 447 G N 0.043 108.923 108.800 0.133 0.000 2.529 447 G HA2 -0.272 3.690 3.960 0.003 0.000 0.219 447 G HA3 -0.272 3.690 3.960 0.003 0.000 0.219 447 G C 1.555 176.596 174.900 0.235 0.000 1.177 447 G CA 1.262 46.450 45.100 0.147 0.000 0.773 447 G HN 0.425 nan 8.290 nan 0.000 0.573 448 L N 0.593 122.005 121.223 0.316 0.000 2.131 448 L HA -0.081 4.261 4.340 0.003 0.000 0.210 448 L C 3.407 180.354 176.870 0.128 0.000 1.092 448 L CA 0.903 55.895 54.840 0.253 0.000 0.759 448 L CB -0.455 41.771 42.059 0.278 0.000 0.903 448 L HN 0.354 nan 8.230 nan 0.000 0.435 449 A N 0.392 123.261 122.820 0.082 0.000 1.835 449 A HA -0.164 4.158 4.320 0.003 0.000 0.215 449 A C 2.077 179.665 177.584 0.007 0.000 1.199 449 A CA 1.845 53.890 52.037 0.013 0.000 0.615 449 A CB -0.993 17.985 19.000 -0.037 0.000 0.838 449 A HN 0.289 nan 8.150 nan 0.000 0.444 450 V N -2.402 117.517 119.914 0.008 0.000 3.541 450 V HA 0.405 4.527 4.120 0.003 0.000 0.272 450 V C 1.264 177.368 176.094 0.017 0.000 1.215 450 V CA 0.536 62.836 62.300 0.000 0.000 1.176 450 V CB -1.481 30.334 31.823 -0.014 0.000 0.854 450 V HN 1.721 nan 8.190 nan 0.000 0.496 451 G N 0.043 108.865 108.800 0.037 0.000 2.295 451 G HA2 -0.347 3.615 3.960 0.003 0.000 0.287 451 G HA3 -0.347 3.615 3.960 0.003 0.000 0.287 451 G C 0.114 175.003 174.900 -0.019 0.000 1.055 451 G CA 0.587 45.702 45.100 0.023 0.000 0.922 451 G HN 0.725 nan 8.290 nan 0.000 0.503 452 F N -0.573 119.247 119.950 -0.217 0.000 2.569 452 F HA 0.447 4.976 4.527 0.003 0.000 0.295 452 F C 1.000 176.420 175.800 -0.633 0.000 1.115 452 F CA 0.325 58.025 58.000 -0.499 0.000 1.450 452 F CB 0.243 38.796 39.000 -0.744 0.000 1.107 452 F HN 0.270 nan 8.300 nan 0.000 0.563 453 W N 0.888 122.196 121.300 0.013 0.000 2.936 453 W HA 0.250 4.912 4.660 0.003 0.000 0.338 453 W C 0.732 177.255 176.519 0.007 0.000 1.121 453 W CA -0.785 56.540 57.345 -0.033 0.000 1.209 453 W CB 1.200 30.644 29.460 -0.028 0.000 1.420 453 W HN -0.228 nan 8.180 nan 0.000 0.516 454 E N 1.090 121.438 120.200 0.247 0.000 2.006 454 E HA -0.087 4.264 4.350 0.003 0.000 0.192 454 E C 0.709 177.395 176.600 0.144 0.000 0.993 454 E CA 1.095 57.579 56.400 0.141 0.000 0.808 454 E CB -0.083 29.675 29.700 0.096 0.000 0.764 454 E HN 0.163 nan 8.360 nan 0.000 0.449 455 S N -0.816 114.977 115.700 0.154 0.000 2.634 455 S HA 0.256 4.728 4.470 0.003 0.000 0.296 455 S C 0.573 175.226 174.600 0.088 0.000 1.104 455 S CA -0.655 57.595 58.200 0.082 0.000 0.920 455 S CB 1.522 64.731 63.200 0.015 0.000 1.111 455 S HN 0.128 nan 8.310 nan 0.000 0.493 456 K N 0.947 121.307 120.400 -0.066 0.000 2.366 456 K HA 0.009 4.331 4.320 0.003 0.000 0.198 456 K C 0.388 176.774 176.600 -0.355 0.000 1.044 456 K CA 1.087 57.224 56.287 -0.250 0.000 0.973 456 K CB -0.298 31.829 32.500 -0.621 0.000 0.767 456 K HN 0.415 nan 8.250 nan 0.000 0.475 457 D N 2.596 122.854 120.400 -0.237 0.000 2.172 457 D HA -0.202 4.440 4.640 0.003 0.000 0.196 457 D C 1.173 177.424 176.300 -0.082 0.000 0.999 457 D CA 1.519 55.439 54.000 -0.133 0.000 0.856 457 D CB -0.396 40.363 40.800 -0.068 0.000 0.934 457 D HN 0.314 nan 8.370 nan 0.000 0.453 458 D N 0.401 120.770 120.400 -0.051 0.000 2.170 458 D HA -0.175 4.466 4.640 0.003 0.000 0.193 458 D C 2.146 178.359 176.300 -0.145 0.000 1.004 458 D CA 0.544 54.531 54.000 -0.021 0.000 0.860 458 D CB -0.435 40.416 40.800 0.085 0.000 0.931 458 D HN 0.345 nan 8.370 nan 0.000 0.448 459 I N 0.491 120.805 120.570 -0.428 0.000 2.335 459 I HA -0.269 3.903 4.170 0.003 0.000 0.251 459 I C 2.331 178.347 176.117 -0.168 0.000 1.129 459 I CA 1.094 62.081 61.300 -0.521 0.000 1.402 459 I CB -0.216 37.325 38.000 -0.765 0.000 1.069 459 I HN -0.012 nan 8.210 nan 0.000 0.424 460 A N 1.232 124.003 122.820 -0.081 0.000 1.903 460 A HA -0.114 4.208 4.320 0.003 0.000 0.213 460 A C 2.271 179.884 177.584 0.048 0.000 1.185 460 A CA 0.953 52.972 52.037 -0.030 0.000 0.628 460 A CB -0.263 18.730 19.000 -0.012 0.000 0.830 460 A HN 0.330 nan 8.150 nan 0.000 0.446 461 K N -0.004 120.417 120.400 0.036 0.000 2.211 461 K HA -0.063 4.259 4.320 0.003 0.000 0.203 461 K C 1.603 178.258 176.600 0.092 0.000 1.050 461 K CA 1.169 57.493 56.287 0.061 0.000 0.945 461 K CB -0.152 32.376 32.500 0.046 0.000 0.732 461 K HN 0.372 nan 8.250 nan 0.000 0.451 462 N N 0.305 119.059 118.700 0.089 0.000 2.424 462 N HA -0.075 4.667 4.740 0.003 0.000 0.178 462 N C -0.388 175.198 175.510 0.127 0.000 1.060 462 N CA -0.047 53.062 53.050 0.098 0.000 0.901 462 N CB 0.202 38.742 38.487 0.088 0.000 0.979 462 N HN 0.186 nan 8.380 nan 0.000 0.451 463 W N 2.678 123.954 121.300 -0.041 0.000 2.264 463 W HA 0.106 4.768 4.660 0.003 0.000 0.331 463 W C 0.120 176.631 176.519 -0.013 0.000 1.364 463 W CA 0.202 57.524 57.345 -0.038 0.000 1.253 463 W CB 0.404 29.819 29.460 -0.075 0.000 1.215 463 W HN -0.209 nan 8.180 nan 0.000 0.561 464 K N 6.438 126.535 120.400 -0.504 0.000 2.482 464 K HA 0.309 4.631 4.320 0.003 0.000 0.251 464 K C -1.419 174.661 176.600 -0.866 0.000 0.936 464 K CA -1.097 54.928 56.287 -0.436 0.000 0.791 464 K CB 1.147 33.532 32.500 -0.193 0.000 1.213 464 K HN 0.456 nan 8.250 nan 0.000 0.428 465 L N 3.555 124.403 121.223 -0.626 0.000 2.453 465 L HA 0.097 4.439 4.340 0.003 0.000 0.272 465 L C 1.123 177.840 176.870 -0.256 0.000 1.182 465 L CA 0.881 55.449 54.840 -0.454 0.000 0.858 465 L CB 0.959 42.999 42.059 -0.030 0.000 1.120 465 L HN 0.862 nan 8.230 nan 0.000 0.474 466 E N 3.362 123.442 120.200 -0.199 0.000 2.201 466 E HA 0.060 4.412 4.350 0.003 0.000 0.193 466 E C -0.330 176.232 176.600 -0.063 0.000 0.957 466 E CA 0.483 56.818 56.400 -0.109 0.000 0.858 466 E CB 0.512 30.165 29.700 -0.079 0.000 0.816 466 E HN 0.777 nan 8.360 nan 0.000 0.475 467 E N -0.197 119.985 120.200 -0.031 0.000 2.478 467 E HA 0.132 4.484 4.350 0.003 0.000 0.293 467 E C -1.687 174.889 176.600 -0.039 0.000 1.011 467 E CA -0.395 55.950 56.400 -0.092 0.000 0.834 467 E CB 1.189 30.769 29.700 -0.201 0.000 1.226 467 E HN -0.102 nan 8.360 nan 0.000 0.419 468 K N 4.341 124.677 120.400 -0.107 0.000 2.265 468 K HA 0.380 4.701 4.320 0.003 0.000 0.267 468 K C -1.389 175.136 176.600 -0.125 0.000 0.994 468 K CA -0.513 55.774 56.287 -0.001 0.000 0.860 468 K CB 0.520 33.036 32.500 0.026 0.000 1.099 468 K HN 0.221 nan 8.250 nan 0.000 0.448 469 F N 2.773 122.721 119.950 -0.003 0.000 2.404 469 F HA 0.255 4.784 4.527 0.003 0.000 0.345 469 F C 0.357 176.140 175.800 -0.029 0.000 1.110 469 F CA -0.234 57.753 58.000 -0.022 0.000 1.130 469 F CB 1.042 40.020 39.000 -0.037 0.000 1.129 469 F HN 0.397 nan 8.300 nan 0.000 0.500 470 D N 4.485 124.938 120.400 0.089 0.000 2.498 470 D HA 0.270 4.912 4.640 0.003 0.000 0.247 470 D C -2.562 173.747 176.300 0.016 0.000 1.070 470 D CA -1.490 52.532 54.000 0.036 0.000 0.842 470 D CB 1.756 42.557 40.800 0.002 0.000 1.361 470 D HN 0.107 nan 8.370 nan 0.000 0.484 471 P HA -0.019 nan 4.420 nan 0.000 0.266 471 P C -0.156 177.122 177.300 -0.037 0.000 1.180 471 P CA 0.337 63.409 63.100 -0.046 0.000 0.765 471 P CB 0.753 32.419 31.700 -0.056 0.000 0.806 475 E N 0.627 120.827 120.200 -0.001 0.000 2.047 475 E HA -0.039 4.313 4.350 0.003 0.000 0.191 475 E C 1.913 178.526 176.600 0.021 0.000 0.987 475 E CA 2.156 58.557 56.400 0.002 0.000 0.799 475 E CB -0.536 29.166 29.700 0.003 0.000 0.752 475 E HN 0.579 nan 8.360 nan 0.000 0.449 476 G N 0.587 109.404 108.800 0.028 0.000 2.491 476 G HA2 -0.392 3.570 3.960 0.003 0.000 0.218 476 G HA3 -0.392 3.570 3.960 0.003 0.000 0.218 476 G C 1.574 176.510 174.900 0.060 0.000 1.180 476 G CA 1.038 46.164 45.100 0.043 0.000 0.774 476 G HN 0.455 nan 8.290 nan 0.000 0.562 477 E N -0.026 120.207 120.200 0.056 0.000 2.110 477 E HA -0.146 4.206 4.350 0.003 0.000 0.193 477 E C 2.467 179.122 176.600 0.091 0.000 0.988 477 E CA 0.735 57.181 56.400 0.077 0.000 0.804 477 E CB -0.126 29.610 29.700 0.060 0.000 0.745 477 E HN 0.441 nan 8.360 nan 0.000 0.458 478 R N 0.398 120.928 120.500 0.051 0.000 2.088 478 R HA -0.189 4.152 4.340 0.003 0.000 0.232 478 R C 2.042 178.421 176.300 0.131 0.000 1.136 478 R CA 2.012 58.137 56.100 0.041 0.000 0.926 478 R CB -0.085 30.201 30.300 -0.023 0.000 0.837 478 R HN 0.044 nan 8.270 nan 0.000 0.429 479 E N 0.436 120.706 120.200 0.117 0.000 2.153 479 E HA -0.161 4.191 4.350 0.003 0.000 0.194 479 E C 1.753 178.471 176.600 0.196 0.000 0.988 479 E CA 1.134 57.638 56.400 0.173 0.000 0.811 479 E CB -0.067 29.704 29.700 0.119 0.000 0.746 479 E HN 0.282 nan 8.360 nan 0.000 0.466 480 K N 0.396 120.893 120.400 0.162 0.000 2.009 480 K HA -0.150 4.172 4.320 0.003 0.000 0.210 480 K C 1.949 178.686 176.600 0.229 0.000 1.049 480 K CA 1.203 57.587 56.287 0.161 0.000 0.929 480 K CB -0.191 32.394 32.500 0.140 0.000 0.714 480 K HN 0.109 nan 8.250 nan 0.000 0.440 481 L N -0.270 121.140 121.223 0.313 0.000 2.017 481 L HA -0.208 4.134 4.340 0.003 0.000 0.208 481 L C 2.542 179.683 176.870 0.451 0.000 1.073 481 L CA 1.360 56.492 54.840 0.487 0.000 0.745 481 L CB -0.583 41.827 42.059 0.586 0.000 0.894 481 L HN 0.266 nan 8.230 nan 0.000 0.432 482 Y N 0.507 120.979 120.300 0.286 0.000 2.352 482 Y HA -0.197 4.355 4.550 0.004 0.000 0.292 482 Y C 2.792 178.754 175.900 0.103 0.000 1.136 482 Y CA 1.270 59.509 58.100 0.231 0.000 1.227 482 Y CB -0.223 38.367 38.460 0.216 0.000 0.991 482 Y HN 0.007 nan 8.280 nan 0.000 0.545 483 R N -0.563 119.987 120.500 0.084 0.000 2.092 483 R HA -0.087 4.255 4.340 0.003 0.000 0.231 483 R C 2.415 178.589 176.300 -0.209 0.000 1.119 483 R CA 1.206 57.272 56.100 -0.057 0.000 0.970 483 R CB -0.708 29.602 30.300 0.017 0.000 0.864 483 R HN 0.468 nan 8.270 nan 0.000 0.440 484 G N 0.540 109.216 108.800 -0.206 0.000 2.408 484 G HA2 -0.288 3.673 3.960 0.003 0.000 0.217 484 G HA3 -0.288 3.673 3.960 0.003 0.000 0.217 484 G C 1.281 175.550 174.900 -1.052 0.000 1.150 484 G CA 0.405 45.206 45.100 -0.499 0.000 0.776 484 G HN 0.531 nan 8.290 nan 0.000 0.542 485 W N 1.861 122.462 121.300 -1.166 0.000 2.333 485 W HA -0.120 4.543 4.660 0.004 0.000 0.316 485 W C 2.161 178.230 176.519 -0.750 0.000 1.215 485 W CA 1.677 58.351 57.345 -1.119 0.000 1.278 485 W CB -0.094 28.763 29.460 -1.005 0.000 1.154 485 W HN 0.183 nan 8.180 nan 0.000 0.486 486 K N 0.078 120.043 120.400 -0.725 0.000 2.097 486 K HA -0.182 4.140 4.320 0.003 0.000 0.206 486 K C 1.972 178.202 176.600 -0.617 0.000 1.049 486 K CA 1.121 57.014 56.287 -0.655 0.000 0.933 486 K CB -0.366 31.888 32.500 -0.410 0.000 0.717 486 K HN -0.017 nan 8.250 nan 0.000 0.442 487 K N 0.931 120.988 120.400 -0.573 0.000 2.057 487 K HA -0.077 4.245 4.320 0.003 0.000 0.207 487 K C 2.197 178.353 176.600 -0.740 0.000 1.049 487 K CA 1.316 57.283 56.287 -0.533 0.000 0.931 487 K CB -0.344 31.899 32.500 -0.428 0.000 0.714 487 K HN 0.150 nan 8.250 nan 0.000 0.440 488 A N 0.964 123.230 122.820 -0.922 0.000 1.877 488 A HA -0.136 4.186 4.320 0.003 0.000 0.216 488 A C 2.490 179.500 177.584 -0.958 0.000 1.186 488 A CA 1.822 53.192 52.037 -1.112 0.000 0.620 488 A CB -0.728 17.794 19.000 -0.795 0.000 0.822 488 A HN 0.064 nan 8.150 nan 0.000 0.443 489 V N 0.130 119.440 119.914 -1.007 0.000 2.255 489 V HA -0.315 3.806 4.120 0.003 0.000 0.247 489 V C 2.534 178.258 176.094 -0.615 0.000 1.051 489 V CA 2.409 64.174 62.300 -0.892 0.000 1.018 489 V CB -0.940 30.232 31.823 -1.085 0.000 0.641 489 V HN 0.791 nan 8.190 nan 0.000 0.445 490 E N 0.403 120.280 120.200 -0.539 0.000 2.086 490 E HA -0.303 4.049 4.350 0.003 0.000 0.200 490 E C 2.175 178.593 176.600 -0.304 0.000 1.012 490 E CA 1.806 57.992 56.400 -0.356 0.000 0.812 490 E CB -0.270 29.248 29.700 -0.304 0.000 0.743 490 E HN 0.573 nan 8.360 nan 0.000 0.453 491 A N 0.053 122.626 122.820 -0.413 0.000 1.898 491 A HA -0.131 4.191 4.320 0.003 0.000 0.216 491 A C 2.381 179.923 177.584 -0.071 0.000 1.181 491 A CA 1.833 53.698 52.037 -0.287 0.000 0.620 491 A CB -0.864 17.807 19.000 -0.547 0.000 0.819 491 A HN 0.354 nan 8.150 nan 0.000 0.442 492 T N 0.545 115.043 114.554 -0.094 0.000 2.737 492 T HA -0.205 4.147 4.350 0.003 0.000 0.269 492 T C 1.894 176.602 174.700 0.013 0.000 1.040 492 T CA 1.867 64.003 62.100 0.059 0.000 1.142 492 T CB -0.301 68.526 68.868 -0.068 0.000 0.861 492 T HN 0.662 nan 8.240 nan 0.000 0.456 493 Q N 0.152 119.899 119.800 -0.088 0.000 2.378 493 Q HA 0.047 4.389 4.340 0.003 0.000 0.205 493 Q C 2.351 178.345 176.000 -0.010 0.000 0.954 493 Q CA 0.575 56.341 55.803 -0.061 0.000 0.901 493 Q CB -0.103 28.573 28.738 -0.104 0.000 0.981 493 Q HN 0.376 nan 8.270 nan 0.000 0.483 494 V N 0.378 120.299 119.914 0.011 0.000 2.667 494 V HA -0.121 4.001 4.120 0.003 0.000 0.252 494 V C 0.764 176.911 176.094 0.089 0.000 1.065 494 V CA 0.770 63.090 62.300 0.034 0.000 1.083 494 V CB -0.302 31.538 31.823 0.028 0.000 0.692 494 V HN 0.252 nan 8.190 nan 0.000 0.468 495 F N 3.010 122.956 119.950 -0.007 0.000 2.434 495 F HA 0.433 4.960 4.527 0.001 0.000 0.358 495 F C 0.286 176.082 175.800 -0.006 0.000 1.136 495 F CA -0.413 57.586 58.000 -0.001 0.000 1.157 495 F CB -0.240 38.763 39.000 0.005 0.000 1.167 495 F HN -0.066 nan 8.300 nan 0.000 0.539 496 K N 4.999 125.086 120.400 -0.522 0.000 2.716 496 K HA 0.187 4.509 4.320 0.003 0.000 0.249 496 K C -0.432 175.913 176.600 -0.425 0.000 1.004 496 K CA -0.682 55.337 56.287 -0.446 0.000 0.968 496 K CB 1.447 33.838 32.500 -0.181 0.000 1.214 496 K HN 0.638 nan 8.250 nan 0.000 0.476 497 T N -0.520 113.732 114.554 -0.504 0.000 2.828 497 T HA 0.204 4.556 4.350 0.003 0.000 0.290 497 T C 0.421 175.031 174.700 -0.151 0.000 1.019 497 T CA -0.589 61.334 62.100 -0.296 0.000 1.031 497 T CB 0.955 69.677 68.868 -0.244 0.000 1.001 497 T HN 0.580 nan 8.240 nan 0.000 0.531 498 E N 0.000 120.145 120.200 -0.091 0.000 2.725 498 E HA 0.000 4.352 4.350 0.003 0.000 0.291 498 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 498 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 498 E HN 0.000 nan 8.360 nan 0.000 0.440