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 2xhd_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEMLEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLRT PVNLAVLKLS EQGVLDKLKN DATA SEQUENCE KWWYDKGEcG A 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.530 175.510 0.033 0.000 1.280 3 N CA 0.000 53.070 53.050 0.033 0.000 0.885 3 N CB 0.000 38.517 38.487 0.051 0.000 1.341 4 K N 0.369 120.783 120.400 0.023 0.000 2.270 4 K HA 0.493 4.813 4.320 -0.000 0.000 0.276 4 K C 0.268 176.885 176.600 0.029 0.000 1.023 4 K CA -0.103 56.194 56.287 0.016 0.000 0.955 4 K CB -0.068 32.431 32.500 -0.002 0.000 0.975 4 K HN 0.434 nan 8.250 nan 0.000 0.471 5 T N 2.243 116.816 114.554 0.032 0.000 2.853 5 T HA 0.233 4.583 4.350 -0.000 0.000 0.298 5 T C 0.250 174.967 174.700 0.028 0.000 0.978 5 T CA -0.362 61.771 62.100 0.054 0.000 1.152 5 T CB 0.416 69.308 68.868 0.039 0.000 0.914 5 T HN 0.393 nan 8.240 nan 0.000 0.539 6 V N 5.175 125.112 119.914 0.038 0.000 2.508 6 V HA 0.105 4.225 4.120 -0.000 0.000 0.281 6 V C 0.510 176.609 176.094 0.008 0.000 1.041 6 V CA -0.510 61.741 62.300 -0.080 0.000 1.016 6 V CB 1.027 32.611 31.823 -0.397 0.000 0.984 6 V HN 0.646 nan 8.190 nan 0.000 0.478 7 V N 6.731 126.627 119.914 -0.030 0.000 2.389 7 V HA 0.197 4.317 4.120 -0.000 0.000 0.264 7 V C 0.156 176.239 176.094 -0.018 0.000 1.049 7 V CA -0.226 62.073 62.300 -0.002 0.000 0.932 7 V CB 1.341 33.155 31.823 -0.015 0.000 1.011 7 V HN 0.623 nan 8.190 nan 0.000 0.475 8 V N 4.471 124.402 119.914 0.029 0.000 2.370 8 V HA 0.310 4.430 4.120 -0.000 0.000 0.279 8 V C 0.509 176.588 176.094 -0.025 0.000 1.029 8 V CA -0.234 62.068 62.300 0.002 0.000 0.870 8 V CB 1.670 33.529 31.823 0.059 0.000 0.984 8 V HN 0.886 nan 8.190 nan 0.000 0.451 9 T N 3.989 118.510 114.554 -0.055 0.000 2.806 9 T HA 0.547 4.897 4.350 -0.000 0.000 0.290 9 T C -0.134 174.509 174.700 -0.094 0.000 0.966 9 T CA 0.156 62.212 62.100 -0.073 0.000 1.060 9 T CB 1.084 69.910 68.868 -0.070 0.000 0.927 9 T HN 0.931 nan 8.240 nan 0.000 0.485 10 T N 3.609 118.085 114.554 -0.130 0.000 2.696 10 T HA 0.718 5.068 4.350 -0.000 0.000 0.291 10 T C -1.634 172.943 174.700 -0.205 0.000 1.095 10 T CA -0.683 61.322 62.100 -0.159 0.000 1.026 10 T CB 1.158 69.930 68.868 -0.160 0.000 1.390 10 T HN 0.655 nan 8.240 nan 0.000 0.513 11 I N 1.356 121.790 120.570 -0.228 0.000 2.686 11 I HA 0.517 4.686 4.170 -0.000 0.000 0.295 11 I C -1.148 174.855 176.117 -0.190 0.000 1.114 11 I CA -1.195 59.950 61.300 -0.259 0.000 1.038 11 I CB 1.736 39.464 38.000 -0.453 0.000 1.238 11 I HN 0.567 nan 8.210 nan 0.000 0.420 12 L N 6.322 127.456 121.223 -0.149 0.000 2.462 12 L HA 0.255 4.595 4.340 -0.000 0.000 0.283 12 L C -0.607 176.238 176.870 -0.041 0.000 1.166 12 L CA 0.404 55.192 54.840 -0.087 0.000 0.964 12 L CB -0.228 41.798 42.059 -0.055 0.000 1.294 12 L HN 0.475 nan 8.230 nan 0.000 0.449 13 E N 1.917 122.110 120.200 -0.012 0.000 2.281 13 E HA 0.284 4.634 4.350 -0.000 0.000 0.266 13 E C -1.014 175.619 176.600 0.056 0.000 0.893 13 E CA -0.364 56.078 56.400 0.070 0.000 0.798 13 E CB 1.441 31.217 29.700 0.126 0.000 1.245 13 E HN 0.308 nan 8.360 nan 0.000 0.410 14 S N 5.629 121.306 115.700 -0.038 0.000 2.564 14 S HA 0.260 4.730 4.470 -0.000 0.000 0.278 14 S C -1.900 172.267 174.600 -0.722 0.000 1.333 14 S CA -0.850 57.165 58.200 -0.307 0.000 1.048 14 S CB 0.925 64.034 63.200 -0.150 0.000 0.900 14 S HN 0.506 nan 8.310 nan 0.000 0.505 15 P HA 0.203 nan 4.420 nan 0.000 0.254 15 P C -0.118 176.654 177.300 -0.879 0.000 1.620 15 P CA -0.074 62.354 63.100 -1.121 0.000 1.050 15 P CB -0.079 30.786 31.700 -1.392 0.000 1.539 16 Y N -0.016 120.023 120.300 -0.435 0.000 2.153 16 Y HA 0.002 4.552 4.550 0.000 0.000 0.289 16 Y C 1.412 177.140 175.900 -0.286 0.000 1.127 16 Y CA 1.012 58.969 58.100 -0.238 0.000 1.131 16 Y CB -0.217 38.188 38.460 -0.091 0.000 0.995 16 Y HN -0.242 nan 8.280 nan 0.000 0.505 17 V N 1.225 121.084 119.914 -0.091 0.000 2.623 17 V HA 0.391 4.511 4.120 -0.000 0.000 0.304 17 V C -0.609 175.421 176.094 -0.108 0.000 1.054 17 V CA -0.938 61.281 62.300 -0.136 0.000 0.882 17 V CB 1.827 33.560 31.823 -0.149 0.000 1.002 17 V HN 0.099 nan 8.190 nan 0.000 0.424 18 M N 4.545 124.101 119.600 -0.073 0.000 2.531 18 M HA 0.613 5.093 4.480 -0.000 0.000 0.286 18 M C -1.018 175.321 176.300 0.065 0.000 1.232 18 M CA -0.786 54.501 55.300 -0.022 0.000 0.877 18 M CB 2.479 35.044 32.600 -0.060 0.000 1.726 18 M HN 0.357 nan 8.290 nan 0.000 0.463 19 M N 2.280 121.894 119.600 0.023 0.000 2.217 19 M HA 0.255 4.735 4.480 -0.000 0.000 0.352 19 M C -0.081 176.224 176.300 0.008 0.000 1.376 19 M CA 0.345 55.611 55.300 -0.057 0.000 1.107 19 M CB -0.374 32.031 32.600 -0.326 0.000 1.723 19 M HN 0.521 nan 8.290 nan 0.000 0.461 20 K N 2.390 122.815 120.400 0.043 0.000 2.414 20 K HA 0.016 4.336 4.320 -0.000 0.000 0.272 20 K C 1.228 177.919 176.600 0.152 0.000 0.993 20 K CA -0.286 56.058 56.287 0.095 0.000 0.964 20 K CB 0.901 33.445 32.500 0.074 0.000 0.925 20 K HN 0.441 nan 8.250 nan 0.000 0.487 21 K N 1.582 122.055 120.400 0.122 0.000 2.049 21 K HA -0.225 4.095 4.320 -0.000 0.000 0.219 21 K C 1.002 177.655 176.600 0.089 0.000 1.056 21 K CA 1.784 58.138 56.287 0.111 0.000 0.946 21 K CB -0.200 32.341 32.500 0.069 0.000 0.723 21 K HN 0.522 nan 8.250 nan 0.000 0.453 22 N N 1.022 119.746 118.700 0.040 0.000 2.362 22 N HA -0.038 4.702 4.740 -0.000 0.000 0.204 22 N C 1.120 176.573 175.510 -0.096 0.000 1.166 22 N CA 0.240 53.267 53.050 -0.040 0.000 0.831 22 N CB -0.255 38.217 38.487 -0.026 0.000 1.008 22 N HN 0.471 nan 8.380 nan 0.000 0.472 23 H N -0.122 118.919 119.070 -0.048 0.000 2.431 23 H HA -0.139 4.417 4.556 0.000 0.000 0.297 23 H C 1.680 176.961 175.328 -0.080 0.000 1.115 23 H CA 1.661 57.656 56.048 -0.090 0.000 1.277 23 H CB -0.038 29.657 29.762 -0.112 0.000 1.372 23 H HN 0.074 nan 8.280 nan 0.000 0.516 24 E N 0.538 120.357 120.200 -0.635 0.000 2.153 24 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 24 E C 2.016 178.515 176.600 -0.168 0.000 0.988 24 E CA 1.475 57.651 56.400 -0.374 0.000 0.811 24 E CB -0.180 29.295 29.700 -0.375 0.000 0.746 24 E HN 0.684 nan 8.360 nan 0.000 0.466 25 M N -0.595 118.920 119.600 -0.142 0.000 2.419 25 M HA 0.073 4.553 4.480 -0.000 0.000 0.264 25 M C 0.059 176.322 176.300 -0.062 0.000 1.082 25 M CA 0.409 55.660 55.300 -0.083 0.000 1.119 25 M CB 0.298 32.858 32.600 -0.067 0.000 1.398 25 M HN -0.033 nan 8.290 nan 0.000 0.453 26 L N -0.221 120.963 121.223 -0.065 0.000 2.375 26 L HA 0.384 4.724 4.340 -0.000 0.000 0.268 26 L C -0.540 176.293 176.870 -0.061 0.000 1.058 26 L CA -0.744 54.062 54.840 -0.056 0.000 0.803 26 L CB 1.223 43.248 42.059 -0.056 0.000 1.212 26 L HN -0.072 nan 8.230 nan 0.000 0.451 27 E N -0.258 119.908 120.200 -0.056 0.000 2.312 27 E HA 0.654 5.004 4.350 -0.000 0.000 0.267 27 E C 0.225 176.794 176.600 -0.052 0.000 0.894 27 E CA 0.095 56.466 56.400 -0.049 0.000 0.773 27 E CB 1.806 31.488 29.700 -0.031 0.000 1.241 27 E HN 0.742 nan 8.360 nan 0.000 0.432 28 G N 2.094 110.875 108.800 -0.032 0.000 2.582 28 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.288 28 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.288 28 G C 0.678 175.593 174.900 0.024 0.000 1.247 28 G CA 0.416 45.517 45.100 0.002 0.000 0.972 28 G HN 0.568 nan 8.290 nan 0.000 0.557 29 N N 1.244 119.969 118.700 0.043 0.000 2.348 29 N HA -0.044 4.696 4.740 -0.000 0.000 0.185 29 N C 1.992 177.552 175.510 0.083 0.000 1.019 29 N CA 1.580 54.704 53.050 0.122 0.000 0.880 29 N CB -0.284 38.208 38.487 0.009 0.000 0.965 29 N HN 0.766 nan 8.380 nan 0.000 0.437 30 E N 0.412 120.607 120.200 -0.008 0.000 2.338 30 E HA -0.058 4.292 4.350 -0.000 0.000 0.197 30 E C 1.597 178.144 176.600 -0.087 0.000 1.007 30 E CA 0.291 56.677 56.400 -0.022 0.000 0.849 30 E CB -0.005 29.680 29.700 -0.026 0.000 0.774 30 E HN 0.370 nan 8.360 nan 0.000 0.506 31 R N -0.165 120.181 120.500 -0.257 0.000 2.189 31 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 31 R C 0.117 176.125 176.300 -0.487 0.000 1.092 31 R CA 0.861 56.678 56.100 -0.473 0.000 0.989 31 R CB 0.065 29.840 30.300 -0.875 0.000 0.876 31 R HN 0.123 nan 8.270 nan 0.000 0.457 32 Y N 0.139 120.453 120.300 0.024 0.000 2.549 32 Y HA 0.323 4.873 4.550 0.000 0.000 0.339 32 Y C 0.085 175.988 175.900 0.005 0.000 1.053 32 Y CA -1.441 56.658 58.100 -0.002 0.000 1.105 32 Y CB 1.334 39.783 38.460 -0.019 0.000 1.258 32 Y HN -0.016 nan 8.280 nan 0.000 0.478 33 E N 0.134 120.411 120.200 0.128 0.000 2.429 33 E HA 0.841 5.191 4.350 -0.000 0.000 0.276 33 E C -0.669 175.746 176.600 -0.308 0.000 0.953 33 E CA -1.191 55.225 56.400 0.026 0.000 0.787 33 E CB 2.658 32.462 29.700 0.173 0.000 1.307 33 E HN 0.931 nan 8.360 nan 0.000 0.458 34 G N -0.005 108.326 108.800 -0.781 0.000 2.361 34 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.331 34 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.331 34 G C -0.600 173.505 174.900 -1.325 0.000 1.324 34 G CA -0.300 43.813 45.100 -1.645 0.000 0.984 34 G HN 0.623 nan 8.290 nan 0.000 0.586 35 Y N -0.075 119.381 120.300 -1.407 0.000 2.128 35 Y HA -0.110 4.440 4.550 -0.000 0.000 0.284 35 Y C 2.977 178.781 175.900 -0.159 0.000 1.154 35 Y CA 3.125 60.910 58.100 -0.525 0.000 1.149 35 Y CB -0.408 37.985 38.460 -0.111 0.000 0.976 35 Y HN 0.548 nan 8.280 nan 0.000 0.505 36 C N -1.029 118.331 119.300 0.100 0.000 2.448 36 C HA -0.048 4.412 4.460 -0.000 0.000 0.280 36 C C 2.738 177.679 174.990 -0.082 0.000 1.398 36 C CA 0.742 59.787 59.018 0.045 0.000 1.774 36 C CB -1.099 26.716 27.740 0.125 0.000 1.888 36 C HN 0.499 nan 8.230 nan 0.000 0.519 37 V N 1.178 121.032 119.914 -0.100 0.000 2.307 37 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 37 V C 2.120 178.210 176.094 -0.006 0.000 1.045 37 V CA 2.140 64.424 62.300 -0.027 0.000 1.024 37 V CB -0.648 31.173 31.823 -0.003 0.000 0.651 37 V HN 0.429 nan 8.190 nan 0.000 0.449 38 D N -0.019 120.364 120.400 -0.029 0.000 2.117 38 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 38 D C 1.948 178.185 176.300 -0.105 0.000 0.987 38 D CA 1.083 55.085 54.000 0.005 0.000 0.829 38 D CB -0.303 40.564 40.800 0.110 0.000 0.961 38 D HN 0.318 nan 8.370 nan 0.000 0.460 39 L N 0.898 121.982 121.223 -0.231 0.000 2.046 39 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 39 L C 2.103 178.842 176.870 -0.219 0.000 1.077 39 L CA 1.654 56.324 54.840 -0.283 0.000 0.747 39 L CB -0.851 40.955 42.059 -0.422 0.000 0.896 39 L HN -0.026 nan 8.230 nan 0.000 0.432 40 A N -0.445 122.252 122.820 -0.205 0.000 1.908 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 40 A C 2.467 179.815 177.584 -0.393 0.000 1.181 40 A CA 1.997 53.852 52.037 -0.302 0.000 0.627 40 A CB -1.212 17.625 19.000 -0.273 0.000 0.818 40 A HN 0.573 nan 8.150 nan 0.000 0.445 41 A N -0.533 122.192 122.820 -0.157 0.000 1.902 41 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 41 A C 1.991 179.516 177.584 -0.098 0.000 1.181 41 A CA 1.698 53.714 52.037 -0.033 0.000 0.623 41 A CB -0.445 18.605 19.000 0.084 0.000 0.818 41 A HN 0.507 nan 8.150 nan 0.000 0.443 42 E N -0.151 120.001 120.200 -0.081 0.000 2.047 42 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 42 E C 2.085 178.683 176.600 -0.002 0.000 0.987 42 E CA 0.960 57.353 56.400 -0.011 0.000 0.799 42 E CB -0.341 29.361 29.700 0.004 0.000 0.752 42 E HN 0.551 nan 8.360 nan 0.000 0.449 43 I N 1.185 121.687 120.570 -0.112 0.000 2.179 43 I HA -0.224 3.946 4.170 -0.000 0.000 0.242 43 I C 2.480 178.405 176.117 -0.321 0.000 1.088 43 I CA 1.097 62.325 61.300 -0.120 0.000 1.357 43 I CB -1.428 36.520 38.000 -0.087 0.000 1.051 43 I HN -0.048 nan 8.210 nan 0.000 0.409 44 A N 0.645 123.104 122.820 -0.602 0.000 1.902 44 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 44 A C 2.476 179.674 177.584 -0.642 0.000 1.181 44 A CA 1.838 53.171 52.037 -1.172 0.000 0.623 44 A CB -0.563 17.916 19.000 -0.870 0.000 0.818 44 A HN 0.382 nan 8.150 nan 0.000 0.443 45 K N -1.155 119.048 120.400 -0.329 0.000 2.026 45 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 45 K C 1.978 178.414 176.600 -0.273 0.000 1.048 45 K CA 1.622 57.756 56.287 -0.256 0.000 0.929 45 K CB -0.347 32.016 32.500 -0.230 0.000 0.713 45 K HN 0.655 nan 8.250 nan 0.000 0.439 46 H N -0.728 118.245 119.070 -0.163 0.000 2.423 46 H HA -0.063 4.493 4.556 0.000 0.000 0.297 46 H C 2.049 177.324 175.328 -0.088 0.000 1.075 46 H CA 1.369 57.356 56.048 -0.101 0.000 1.342 46 H CB 0.081 29.799 29.762 -0.072 0.000 1.395 46 H HN 0.338 nan 8.280 nan 0.000 0.530 47 C N -0.321 118.953 119.300 -0.044 0.000 2.673 47 C HA 0.254 4.714 4.460 -0.000 0.000 0.264 47 C C 1.565 176.564 174.990 0.016 0.000 1.304 47 C CA 0.541 59.574 59.018 0.026 0.000 1.727 47 C CB -0.443 27.399 27.740 0.170 0.000 1.932 47 C HN 0.782 nan 8.230 nan 0.000 0.563 48 G N 1.879 110.605 108.800 -0.123 0.000 2.298 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.287 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.287 48 G C -0.353 174.578 174.900 0.052 0.000 1.075 48 G CA 0.485 45.551 45.100 -0.056 0.000 0.960 48 G HN 0.731 nan 8.290 nan 0.000 0.502 49 F N -1.688 118.291 119.950 0.049 0.000 2.593 49 F HA 0.885 5.412 4.527 -0.000 0.000 0.320 49 F C -0.059 175.825 175.800 0.140 0.000 1.060 49 F CA -2.427 55.615 58.000 0.071 0.000 0.940 49 F CB 1.277 40.311 39.000 0.057 0.000 1.268 49 F HN 0.030 nan 8.300 nan 0.000 0.475 50 K N 1.517 122.167 120.400 0.415 0.000 2.118 50 K HA 0.503 4.823 4.320 -0.000 0.000 0.267 50 K C -1.575 175.322 176.600 0.495 0.000 0.991 50 K CA -0.725 55.761 56.287 0.332 0.000 0.916 50 K CB 1.533 34.114 32.500 0.136 0.000 1.041 50 K HN 0.816 nan 8.250 nan 0.000 0.455 51 Y N -1.393 119.035 120.300 0.214 0.000 2.625 51 Y HA 0.522 5.072 4.550 0.000 0.000 0.338 51 Y C -1.317 174.643 175.900 0.101 0.000 1.123 51 Y CA -1.515 56.696 58.100 0.184 0.000 1.046 51 Y CB 1.267 39.909 38.460 0.303 0.000 1.299 51 Y HN 0.419 nan 8.280 nan 0.000 0.464 52 K N 2.823 123.307 120.400 0.141 0.000 2.463 52 K HA 0.574 4.894 4.320 -0.000 0.000 0.255 52 K C -1.818 174.870 176.600 0.145 0.000 0.942 52 K CA -0.556 55.767 56.287 0.060 0.000 0.814 52 K CB 1.113 33.634 32.500 0.035 0.000 1.122 52 K HN 0.888 nan 8.250 nan 0.000 0.425 53 L N 4.176 125.492 121.223 0.155 0.000 2.410 53 L HA 0.246 4.585 4.340 -0.000 0.000 0.273 53 L C 0.148 177.030 176.870 0.020 0.000 1.144 53 L CA -0.096 54.801 54.840 0.095 0.000 0.863 53 L CB 0.886 42.988 42.059 0.073 0.000 1.140 53 L HN 0.791 nan 8.230 nan 0.000 0.463 54 T N 1.109 115.638 114.554 -0.042 0.000 2.848 54 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 54 T C -0.322 174.306 174.700 -0.120 0.000 0.995 54 T CA -0.882 61.189 62.100 -0.048 0.000 0.970 54 T CB 1.636 70.496 68.868 -0.014 0.000 0.976 54 T HN 0.155 nan 8.240 nan 0.000 0.441 55 I N 3.495 123.989 120.570 -0.127 0.000 2.416 55 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 55 I C 1.168 177.232 176.117 -0.089 0.000 1.051 55 I CA -0.896 60.317 61.300 -0.145 0.000 1.375 55 I CB 1.048 38.973 38.000 -0.126 0.000 1.407 55 I HN 0.660 nan 8.210 nan 0.000 0.516 56 V N 7.791 127.642 119.914 -0.106 0.000 2.625 56 V HA -0.027 4.093 4.120 -0.000 0.000 0.305 56 V C 1.656 177.719 176.094 -0.051 0.000 1.055 56 V CA 0.995 63.249 62.300 -0.078 0.000 1.209 56 V CB 0.913 32.673 31.823 -0.105 0.000 0.877 56 V HN 1.048 nan 8.190 nan 0.000 0.489 57 G N 4.998 113.783 108.800 -0.025 0.000 2.442 57 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 57 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 57 G C 0.881 175.776 174.900 -0.009 0.000 1.141 57 G CA 0.950 46.043 45.100 -0.011 0.000 0.763 57 G HN 1.026 nan 8.290 nan 0.000 0.554 58 D N -1.066 119.330 120.400 -0.007 0.000 2.349 58 D HA 0.228 4.868 4.640 -0.000 0.000 0.214 58 D C 1.646 177.941 176.300 -0.008 0.000 1.063 58 D CA 0.441 54.442 54.000 0.001 0.000 0.847 58 D CB -0.590 40.221 40.800 0.018 0.000 0.933 58 D HN 0.485 nan 8.370 nan 0.000 0.513 59 G N 0.391 109.169 108.800 -0.037 0.000 2.179 59 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 59 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 59 G C 0.031 174.884 174.900 -0.078 0.000 1.010 59 G CA 0.505 45.567 45.100 -0.063 0.000 0.736 59 G HN 0.491 nan 8.290 nan 0.000 0.513 60 K N -1.604 118.757 120.400 -0.066 0.000 2.208 60 K HA 0.602 4.922 4.320 -0.000 0.000 0.247 60 K C 0.683 177.233 176.600 -0.083 0.000 0.953 60 K CA -1.074 55.206 56.287 -0.013 0.000 0.837 60 K CB 1.184 33.727 32.500 0.071 0.000 1.131 60 K HN 0.012 nan 8.250 nan 0.000 0.431 61 Y N 0.631 120.964 120.300 0.055 0.000 2.130 61 Y HA 0.040 4.590 4.550 -0.000 0.000 0.287 61 Y C 1.172 177.129 175.900 0.095 0.000 1.124 61 Y CA 1.259 59.391 58.100 0.053 0.000 1.118 61 Y CB 0.402 38.892 38.460 0.050 0.000 0.994 61 Y HN 0.783 nan 8.280 nan 0.000 0.497 62 G N -0.832 108.148 108.800 0.300 0.000 2.380 62 G HA2 0.476 4.436 3.960 -0.000 0.000 0.250 62 G HA3 0.476 4.436 3.960 -0.000 0.000 0.250 62 G C -1.736 173.398 174.900 0.391 0.000 1.578 62 G CA -0.517 44.775 45.100 0.319 0.000 0.974 62 G HN 0.459 nan 8.290 nan 0.000 0.680 63 A N 2.313 125.329 122.820 0.328 0.000 2.556 63 A HA 0.944 5.264 4.320 -0.000 0.000 0.294 63 A C -0.248 177.207 177.584 -0.215 0.000 1.091 63 A CA -0.801 51.312 52.037 0.128 0.000 0.704 63 A CB 1.822 20.846 19.000 0.039 0.000 1.300 63 A HN 1.047 nan 8.150 nan 0.000 0.406 64 R N 1.239 121.274 120.500 -0.775 0.000 2.265 64 R HA 0.235 4.575 4.340 -0.000 0.000 0.319 64 R C -0.882 175.145 176.300 -0.455 0.000 1.006 64 R CA -0.495 54.998 56.100 -1.011 0.000 0.880 64 R CB 0.722 30.062 30.300 -1.600 0.000 1.077 64 R HN 0.857 nan 8.270 nan 0.000 0.454 65 D N 3.324 123.545 120.400 -0.298 0.000 2.450 65 D HA -0.027 4.613 4.640 -0.000 0.000 0.247 65 D C 0.667 176.870 176.300 -0.162 0.000 1.162 65 D CA 0.270 54.170 54.000 -0.168 0.000 0.879 65 D CB 1.454 42.192 40.800 -0.104 0.000 1.163 65 D HN 0.701 nan 8.370 nan 0.000 0.472 66 A N 4.604 127.354 122.820 -0.116 0.000 2.019 66 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 66 A C 1.607 179.152 177.584 -0.065 0.000 1.164 66 A CA 1.228 53.211 52.037 -0.090 0.000 0.644 66 A CB 0.056 19.022 19.000 -0.056 0.000 0.805 66 A HN 0.631 nan 8.150 nan 0.000 0.449 67 D N -0.760 119.607 120.400 -0.056 0.000 2.232 67 D HA -0.078 4.562 4.640 -0.000 0.000 0.220 67 D C 2.322 178.598 176.300 -0.040 0.000 0.982 67 D CA 2.220 56.197 54.000 -0.039 0.000 0.892 67 D CB -0.869 39.913 40.800 -0.029 0.000 1.040 67 D HN 0.557 nan 8.370 nan 0.000 0.463 68 T N -1.777 112.750 114.554 -0.046 0.000 3.023 68 T HA 0.071 4.421 4.350 -0.000 0.000 0.266 68 T C 1.431 176.107 174.700 -0.040 0.000 1.093 68 T CA 2.195 64.273 62.100 -0.036 0.000 1.129 68 T CB -0.291 68.557 68.868 -0.034 0.000 0.899 68 T HN 0.318 nan 8.240 nan 0.000 0.491 69 K N 0.144 120.495 120.400 -0.083 0.000 3.209 69 K HA -0.134 4.186 4.320 -0.000 0.000 0.289 69 K C 0.203 176.738 176.600 -0.109 0.000 1.191 69 K CA 1.413 57.627 56.287 -0.123 0.000 0.851 69 K CB -2.980 29.485 32.500 -0.058 0.000 1.242 69 K HN 0.791 nan 8.250 nan 0.000 0.480 70 I N -0.358 120.169 120.570 -0.071 0.000 2.396 70 I HA 0.510 4.680 4.170 -0.000 0.000 0.292 70 I C 0.759 176.889 176.117 0.021 0.000 0.999 70 I CA -0.970 60.371 61.300 0.068 0.000 1.310 70 I CB 1.121 39.145 38.000 0.040 0.000 1.404 70 I HN 0.369 nan 8.210 nan 0.000 0.496 71 W N 6.083 127.544 121.300 0.268 0.000 2.316 71 W HA 0.228 4.888 4.660 -0.000 0.000 0.311 71 W C 0.384 177.034 176.519 0.218 0.000 1.217 71 W CA -0.223 57.237 57.345 0.191 0.000 1.199 71 W CB 0.616 30.130 29.460 0.091 0.000 1.202 71 W HN 0.506 nan 8.180 nan 0.000 0.528 72 N N 1.720 120.630 118.700 0.350 0.000 2.671 72 N HA 0.789 5.529 4.740 -0.000 0.000 0.303 72 N C 0.592 176.239 175.510 0.227 0.000 1.277 72 N CA 0.084 53.276 53.050 0.237 0.000 0.933 72 N CB 0.044 38.611 38.487 0.133 0.000 1.190 72 N HN 0.688 nan 8.380 nan 0.000 0.600 73 G N -0.773 108.110 108.800 0.139 0.000 2.601 73 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.252 73 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.252 73 G C 0.644 175.580 174.900 0.060 0.000 1.294 73 G CA 0.466 45.618 45.100 0.087 0.000 0.912 73 G HN 0.661 nan 8.290 nan 0.000 0.574 74 M N -0.561 119.046 119.600 0.011 0.000 2.159 74 M HA -0.099 4.381 4.480 -0.000 0.000 0.263 74 M C 2.794 179.077 176.300 -0.028 0.000 1.063 74 M CA 2.011 57.296 55.300 -0.025 0.000 1.110 74 M CB -0.535 32.031 32.600 -0.057 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.280 120.194 119.914 0.000 0.000 2.295 75 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 75 V C 2.598 178.616 176.094 -0.128 0.000 1.049 75 V CA 2.248 64.476 62.300 -0.119 0.000 1.024 75 V CB -1.682 30.063 31.823 -0.131 0.000 0.648 75 V HN 0.628 nan 8.190 nan 0.000 0.447 76 G N -0.472 108.382 108.800 0.088 0.000 2.469 76 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 76 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 76 G C 1.437 176.423 174.900 0.143 0.000 1.150 76 G CA 0.963 46.189 45.100 0.211 0.000 0.763 76 G HN 0.589 nan 8.290 nan 0.000 0.561 77 E N 0.100 120.346 120.200 0.077 0.000 2.118 77 E HA -0.075 4.275 4.350 -0.000 0.000 0.195 77 E C 2.586 179.167 176.600 -0.033 0.000 0.992 77 E CA 0.627 57.052 56.400 0.043 0.000 0.804 77 E CB -0.181 29.523 29.700 0.007 0.000 0.741 77 E HN 0.444 nan 8.360 nan 0.000 0.458 78 L N 0.395 121.548 121.223 -0.116 0.000 2.044 78 L HA -0.130 4.210 4.340 -0.000 0.000 0.205 78 L C 2.546 179.275 176.870 -0.235 0.000 1.075 78 L CA 0.586 55.319 54.840 -0.177 0.000 0.747 78 L CB -0.463 41.455 42.059 -0.234 0.000 0.903 78 L HN 0.002 nan 8.230 nan 0.000 0.435 79 V N -0.862 118.832 119.914 -0.368 0.000 2.332 79 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 79 V C 1.843 177.618 176.094 -0.533 0.000 1.055 79 V CA 1.832 63.792 62.300 -0.567 0.000 1.038 79 V CB -0.625 30.673 31.823 -0.875 0.000 0.651 79 V HN 0.373 nan 8.190 nan 0.000 0.450 80 Y N -0.002 120.280 120.300 -0.031 0.000 2.457 80 Y HA 0.476 5.026 4.550 -0.000 0.000 0.263 80 Y C 1.819 177.706 175.900 -0.022 0.000 1.164 80 Y CA 0.158 58.252 58.100 -0.010 0.000 1.274 80 Y CB -0.076 38.392 38.460 0.013 0.000 1.097 80 Y HN 0.295 nan 8.280 nan 0.000 0.523 81 G N -0.026 108.793 108.800 0.031 0.000 2.141 81 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.242 81 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.242 81 G C 1.271 176.178 174.900 0.011 0.000 0.982 81 G CA 0.362 45.465 45.100 0.005 0.000 0.662 81 G HN 0.223 nan 8.290 nan 0.000 0.527 82 K N -0.140 120.277 120.400 0.028 0.000 2.365 82 K HA 0.521 4.841 4.320 -0.000 0.000 0.197 82 K C 1.170 177.766 176.600 -0.008 0.000 1.042 82 K CA 1.250 57.549 56.287 0.020 0.000 0.987 82 K CB 0.273 32.799 32.500 0.043 0.000 0.779 82 K HN 1.188 nan 8.250 nan 0.000 0.484 83 A N 0.611 123.414 122.820 -0.030 0.000 2.556 83 A HA 0.453 4.773 4.320 -0.000 0.000 0.294 83 A C -0.532 177.005 177.584 -0.078 0.000 1.091 83 A CA -0.654 51.353 52.037 -0.050 0.000 0.704 83 A CB 1.211 20.179 19.000 -0.053 0.000 1.300 83 A HN -0.076 nan 8.150 nan 0.000 0.406 84 D N -0.141 120.203 120.400 -0.094 0.000 2.355 84 D HA 0.230 4.870 4.640 -0.000 0.000 0.206 84 D C -0.022 176.187 176.300 -0.153 0.000 1.010 84 D CA 1.109 55.032 54.000 -0.128 0.000 0.875 84 D CB 0.828 41.538 40.800 -0.150 0.000 0.966 84 D HN 0.457 nan 8.370 nan 0.000 0.512 85 I N -0.159 120.328 120.570 -0.139 0.000 2.828 85 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 85 I C -2.004 174.051 176.117 -0.104 0.000 1.459 85 I CA -0.795 60.423 61.300 -0.136 0.000 1.015 85 I CB 2.057 39.962 38.000 -0.159 0.000 1.345 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.861 130.624 122.820 -0.096 0.000 2.287 86 A HA 0.800 5.120 4.320 -0.000 0.000 0.317 86 A C -0.977 176.593 177.584 -0.023 0.000 1.220 86 A CA -0.398 51.600 52.037 -0.065 0.000 0.835 86 A CB 0.567 19.526 19.000 -0.069 0.000 1.180 86 A HN 0.561 nan 8.150 nan 0.000 0.500 87 I N 2.582 123.132 120.570 -0.033 0.000 2.464 87 I HA 0.594 4.764 4.170 -0.000 0.000 0.277 87 I C 0.207 176.312 176.117 -0.020 0.000 1.040 87 I CA 0.103 61.383 61.300 -0.032 0.000 1.153 87 I CB 1.134 39.081 38.000 -0.089 0.000 1.274 87 I HN 0.779 nan 8.210 nan 0.000 0.469 88 A N 7.245 130.099 122.820 0.055 0.000 2.566 88 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 88 A C -2.825 174.750 177.584 -0.014 0.000 1.071 88 A CA -0.998 51.038 52.037 -0.001 0.000 0.658 88 A CB 1.370 20.332 19.000 -0.063 0.000 1.285 88 A HN 0.316 nan 8.150 nan 0.000 0.427 89 P HA 0.269 nan 4.420 nan 0.000 0.235 89 P C -0.812 176.015 177.300 -0.788 0.000 1.765 89 P CA 0.232 62.591 63.100 -1.235 0.000 1.034 89 P CB -0.402 30.190 31.700 -1.847 0.000 1.984 90 L N 2.209 123.313 121.223 -0.198 0.000 2.265 90 L HA 0.342 4.682 4.340 -0.000 0.000 0.289 90 L C 0.081 177.065 176.870 0.191 0.000 1.033 90 L CA 0.009 54.930 54.840 0.134 0.000 0.814 90 L CB 0.931 43.164 42.059 0.290 0.000 1.203 90 L HN -0.048 nan 8.230 nan 0.000 0.423 91 T N 6.374 121.007 114.554 0.132 0.000 2.888 91 T HA 0.301 4.651 4.350 -0.000 0.000 0.301 91 T C 0.557 175.069 174.700 -0.313 0.000 1.001 91 T CA 0.096 62.201 62.100 0.008 0.000 1.147 91 T CB -0.050 68.801 68.868 -0.027 0.000 0.931 91 T HN 0.410 nan 8.240 nan 0.000 0.541 92 I N 4.587 124.784 120.570 -0.622 0.000 2.505 92 I HA 0.175 4.345 4.170 -0.000 0.000 0.287 92 I C 1.174 176.994 176.117 -0.495 0.000 1.104 92 I CA 0.028 60.678 61.300 -1.083 0.000 1.387 92 I CB -0.036 37.468 38.000 -0.827 0.000 1.404 92 I HN 0.701 nan 8.210 nan 0.000 0.528 93 T N 2.735 117.094 114.554 -0.325 0.000 2.901 93 T HA 0.343 4.693 4.350 -0.000 0.000 0.293 93 T C 0.487 175.184 174.700 -0.005 0.000 1.084 93 T CA -0.903 61.139 62.100 -0.097 0.000 1.008 93 T CB 1.845 70.713 68.868 -0.001 0.000 1.170 93 T HN 0.350 nan 8.240 nan 0.000 0.509 94 L N 2.439 123.668 121.223 0.010 0.000 1.994 94 L HA -0.014 4.325 4.340 -0.000 0.000 0.208 94 L C 2.719 179.642 176.870 0.088 0.000 1.071 94 L CA 2.582 57.445 54.840 0.038 0.000 0.745 94 L CB -0.960 41.111 42.059 0.019 0.000 0.892 94 L HN 0.792 nan 8.230 nan 0.000 0.431 95 V N -2.535 117.455 119.914 0.126 0.000 2.490 95 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 95 V C 2.553 178.792 176.094 0.242 0.000 1.061 95 V CA 1.857 64.290 62.300 0.221 0.000 1.064 95 V CB -1.061 30.933 31.823 0.285 0.000 0.670 95 V HN 0.464 nan 8.190 nan 0.000 0.461 96 R N -0.045 120.563 120.500 0.180 0.000 2.075 96 R HA 0.011 4.351 4.340 -0.000 0.000 0.226 96 R C 2.452 178.784 176.300 0.054 0.000 1.114 96 R CA 1.260 57.385 56.100 0.041 0.000 0.972 96 R CB -0.316 30.135 30.300 0.250 0.000 0.869 96 R HN 0.525 nan 8.270 nan 0.000 0.437 97 E N 0.902 121.214 120.200 0.188 0.000 2.333 97 E HA -0.186 4.163 4.350 -0.000 0.000 0.198 97 E C 1.387 178.008 176.600 0.036 0.000 1.007 97 E CA 0.984 57.476 56.400 0.153 0.000 0.845 97 E CB 0.130 29.925 29.700 0.159 0.000 0.766 97 E HN 0.460 nan 8.360 nan 0.000 0.507 98 E N -0.030 120.186 120.200 0.028 0.000 2.285 98 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 98 E C 1.973 178.549 176.600 -0.041 0.000 0.997 98 E CA 0.990 57.399 56.400 0.015 0.000 0.845 98 E CB 0.359 30.097 29.700 0.064 0.000 0.782 98 E HN 0.178 nan 8.360 nan 0.000 0.491 99 V N -1.819 118.013 119.914 -0.138 0.000 3.539 99 V HA 0.283 4.403 4.120 -0.000 0.000 0.262 99 V C 0.661 176.568 176.094 -0.311 0.000 1.381 99 V CA -0.347 61.805 62.300 -0.247 0.000 1.060 99 V CB -0.152 31.421 31.823 -0.417 0.000 0.842 99 V HN 0.114 nan 8.190 nan 0.000 0.445 100 I N -2.586 117.793 120.570 -0.319 0.000 3.145 100 I HA 0.737 4.907 4.170 -0.000 0.000 0.313 100 I C -1.561 174.380 176.117 -0.294 0.000 1.122 100 I CA -0.818 60.271 61.300 -0.351 0.000 0.987 100 I CB 2.252 39.954 38.000 -0.497 0.000 1.236 100 I HN -0.177 nan 8.210 nan 0.000 0.453 101 D N 1.773 121.992 120.400 -0.301 0.000 2.181 101 D HA 0.534 5.174 4.640 -0.000 0.000 0.248 101 D C -1.307 174.806 176.300 -0.312 0.000 1.020 101 D CA 0.186 54.070 54.000 -0.193 0.000 0.891 101 D CB 2.129 42.866 40.800 -0.106 0.000 1.187 101 D HN 0.288 nan 8.370 nan 0.000 0.443 102 F N 0.438 120.373 119.950 -0.025 0.000 2.508 102 F HA 0.217 4.744 4.527 -0.000 0.000 0.325 102 F C 1.217 177.029 175.800 0.019 0.000 1.090 102 F CA -0.806 57.196 58.000 0.004 0.000 0.945 102 F CB 1.516 40.518 39.000 0.003 0.000 1.156 102 F HN 0.142 nan 8.300 nan 0.000 0.463 103 S N 2.122 117.973 115.700 0.253 0.000 2.596 103 S HA 0.281 4.751 4.470 -0.000 0.000 0.260 103 S C 0.004 174.708 174.600 0.172 0.000 1.336 103 S CA -1.026 57.284 58.200 0.183 0.000 0.993 103 S CB 0.452 63.764 63.200 0.186 0.000 0.923 103 S HN 0.395 nan 8.310 nan 0.000 0.567 104 K N 1.858 122.327 120.400 0.116 0.000 2.518 104 K HA 0.185 4.505 4.320 -0.000 0.000 0.276 104 K C -2.327 174.330 176.600 0.094 0.000 0.974 104 K CA -1.469 54.864 56.287 0.076 0.000 0.986 104 K CB -0.602 31.932 32.500 0.058 0.000 0.901 104 K HN 0.538 nan 8.250 nan 0.000 0.497 105 P HA 0.018 nan 4.420 nan 0.000 0.271 105 P C 0.182 177.494 177.300 0.020 0.000 1.216 105 P CA -0.014 63.046 63.100 -0.066 0.000 0.776 105 P CB 0.142 31.738 31.700 -0.173 0.000 0.881 106 F N 0.622 120.632 119.950 0.100 0.000 2.746 106 F HA 0.501 5.028 4.527 0.000 0.000 0.297 106 F C 0.554 176.433 175.800 0.132 0.000 1.113 106 F CA -0.307 57.774 58.000 0.134 0.000 1.367 106 F CB 0.197 39.319 39.000 0.203 0.000 1.111 106 F HN 0.109 nan 8.300 nan 0.000 0.590 107 M N 0.517 119.954 119.600 -0.273 0.000 2.413 107 M HA 0.459 4.939 4.480 -0.000 0.000 0.287 107 M C -1.382 174.682 176.300 -0.393 0.000 1.186 107 M CA -0.389 54.780 55.300 -0.217 0.000 0.927 107 M CB 2.150 34.680 32.600 -0.117 0.000 1.715 107 M HN -0.079 nan 8.290 nan 0.000 0.478 108 S N 4.773 120.287 115.700 -0.310 0.000 2.646 108 S HA 0.890 5.360 4.470 -0.000 0.000 0.276 108 S C -0.983 173.375 174.600 -0.404 0.000 1.222 108 S CA -0.811 57.187 58.200 -0.335 0.000 1.014 108 S CB 1.449 64.520 63.200 -0.215 0.000 0.991 108 S HN 0.610 nan 8.310 nan 0.000 0.533 109 L N -1.274 119.703 121.223 -0.409 0.000 2.940 109 L HA 0.964 5.303 4.340 -0.000 0.000 0.270 109 L C -0.668 176.025 176.870 -0.294 0.000 1.030 109 L CA -0.643 53.982 54.840 -0.359 0.000 0.928 109 L CB 1.055 42.816 42.059 -0.496 0.000 1.506 109 L HN 0.801 nan 8.230 nan 0.000 0.405 110 G N 0.450 109.107 108.800 -0.237 0.000 2.690 110 G HA2 0.643 4.603 3.960 -0.000 0.000 0.293 110 G HA3 0.643 4.603 3.960 -0.000 0.000 0.293 110 G C -1.019 173.729 174.900 -0.252 0.000 1.399 110 G CA -0.855 44.094 45.100 -0.252 0.000 0.890 110 G HN 0.681 nan 8.290 nan 0.000 0.485 111 I N 1.545 121.898 120.570 -0.361 0.000 2.710 111 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 111 I C 0.929 176.906 176.117 -0.234 0.000 1.181 111 I CA 0.578 61.669 61.300 -0.348 0.000 1.430 111 I CB 1.011 38.650 38.000 -0.602 0.000 1.367 111 I HN 0.604 nan 8.210 nan 0.000 0.577 112 S N 6.036 121.648 115.700 -0.146 0.000 2.685 112 S HA 0.712 5.182 4.470 -0.000 0.000 0.282 112 S C -0.819 173.745 174.600 -0.060 0.000 1.159 112 S CA -0.986 57.164 58.200 -0.082 0.000 0.833 112 S CB 1.656 64.829 63.200 -0.045 0.000 1.151 112 S HN 0.389 nan 8.310 nan 0.000 0.485 113 I N 1.534 122.086 120.570 -0.030 0.000 2.378 113 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 113 I C -0.292 175.832 176.117 0.012 0.000 0.992 113 I CA -0.519 60.765 61.300 -0.026 0.000 1.154 113 I CB 1.745 39.724 38.000 -0.034 0.000 1.315 113 I HN 0.674 nan 8.210 nan 0.000 0.448 114 M N 8.550 128.176 119.600 0.043 0.000 2.180 114 M HA 0.615 5.095 4.480 -0.000 0.000 0.350 114 M C -1.046 175.306 176.300 0.087 0.000 1.125 114 M CA -0.498 54.860 55.300 0.096 0.000 1.031 114 M CB 1.132 33.844 32.600 0.187 0.000 1.623 114 M HN 0.616 nan 8.290 nan 0.000 0.451 115 I N 1.096 121.707 120.570 0.069 0.000 2.846 115 I HA 0.575 4.745 4.170 -0.000 0.000 0.307 115 I C -0.846 175.313 176.117 0.070 0.000 1.053 115 I CA -1.120 60.217 61.300 0.061 0.000 1.050 115 I CB 1.813 39.833 38.000 0.033 0.000 1.239 115 I HN 0.695 nan 8.210 nan 0.000 0.439 116 K N 3.442 123.886 120.400 0.072 0.000 2.401 116 K HA 0.184 4.503 4.320 -0.000 0.000 0.278 116 K C -0.300 176.327 176.600 0.045 0.000 1.018 116 K CA -0.283 56.040 56.287 0.061 0.000 0.981 116 K CB 0.632 33.170 32.500 0.064 0.000 0.933 116 K HN 0.585 nan 8.250 nan 0.000 0.477 117 K N 1.888 122.311 120.400 0.039 0.000 2.511 117 K HA -0.076 4.244 4.320 -0.000 0.000 0.280 117 K C 0.813 177.429 176.600 0.026 0.000 1.008 117 K CA 1.180 57.486 56.287 0.030 0.000 1.050 117 K CB 0.271 32.788 32.500 0.027 0.000 0.889 117 K HN 0.973 nan 8.250 nan 0.000 0.484 118 G N 2.231 111.044 108.800 0.022 0.000 2.213 118 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.236 118 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.236 118 G C 0.254 175.165 174.900 0.018 0.000 0.991 118 G CA 0.047 45.158 45.100 0.019 0.000 0.629 118 G HN 0.589 nan 8.290 nan 0.000 0.517 119 T N 3.929 118.496 114.554 0.021 0.000 2.908 119 T HA 0.418 4.768 4.350 -0.000 0.000 0.301 119 T C -1.489 173.217 174.700 0.010 0.000 1.019 119 T CA 0.473 62.585 62.100 0.019 0.000 1.152 119 T CB 1.419 70.302 68.868 0.024 0.000 0.966 119 T HN 0.234 nan 8.240 nan 0.000 0.540 120 P HA 0.307 nan 4.420 nan 0.000 0.226 120 P C -0.887 176.408 177.300 -0.008 0.000 1.783 120 P CA -0.073 63.028 63.100 0.001 0.000 0.980 120 P CB -0.245 31.456 31.700 0.001 0.000 1.967 121 I N 1.897 122.460 120.570 -0.010 0.000 2.607 121 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 121 I C 1.020 177.126 176.117 -0.018 0.000 1.129 121 I CA -0.620 60.666 61.300 -0.024 0.000 1.042 121 I CB 2.570 40.545 38.000 -0.041 0.000 1.242 121 I HN 0.167 nan 8.210 nan 0.000 0.421 122 E N 3.227 123.416 120.200 -0.019 0.000 2.641 122 E HA 0.237 4.587 4.350 -0.000 0.000 0.224 122 E C -0.155 176.440 176.600 -0.009 0.000 0.951 122 E CA -0.172 56.222 56.400 -0.010 0.000 1.102 122 E CB 0.949 30.646 29.700 -0.004 0.000 1.091 122 E HN 0.510 nan 8.360 nan 0.000 0.507 123 S N -1.053 114.636 115.700 -0.018 0.000 2.611 123 S HA 0.619 5.089 4.470 -0.000 0.000 0.268 123 S C 0.711 175.302 174.600 -0.016 0.000 1.156 123 S CA -0.410 57.787 58.200 -0.004 0.000 0.817 123 S CB 1.123 64.327 63.200 0.006 0.000 1.122 123 S HN 0.078 nan 8.310 nan 0.000 0.466 124 A N 0.653 123.497 122.820 0.040 0.000 1.933 124 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 124 A C 1.923 179.524 177.584 0.027 0.000 1.175 124 A CA 1.905 53.984 52.037 0.070 0.000 0.628 124 A CB -1.155 18.037 19.000 0.319 0.000 0.814 124 A HN 0.958 nan 8.150 nan 0.000 0.444 125 E N -0.134 120.081 120.200 0.025 0.000 2.058 125 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 125 E C 1.363 177.947 176.600 -0.028 0.000 0.997 125 E CA 1.425 57.822 56.400 -0.005 0.000 0.801 125 E CB -0.135 29.557 29.700 -0.014 0.000 0.746 125 E HN 0.536 nan 8.360 nan 0.000 0.450 126 D N 0.547 120.925 120.400 -0.038 0.000 2.106 126 D HA -0.202 4.438 4.640 -0.000 0.000 0.191 126 D C 2.103 178.352 176.300 -0.086 0.000 0.997 126 D CA 0.976 54.945 54.000 -0.051 0.000 0.834 126 D CB -0.372 40.401 40.800 -0.046 0.000 0.956 126 D HN 0.241 nan 8.370 nan 0.000 0.448 127 L N 0.853 121.979 121.223 -0.161 0.000 2.012 127 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 127 L C 2.549 179.297 176.870 -0.203 0.000 1.073 127 L CA 1.581 56.232 54.840 -0.314 0.000 0.748 127 L CB -0.571 41.051 42.059 -0.730 0.000 0.891 127 L HN 0.110 nan 8.230 nan 0.000 0.431 128 S N -0.750 114.882 115.700 -0.113 0.000 2.447 128 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 128 S C 1.705 176.314 174.600 0.015 0.000 1.006 128 S CA 0.773 58.988 58.200 0.024 0.000 0.957 128 S CB -0.231 63.011 63.200 0.070 0.000 0.773 128 S HN 0.385 nan 8.310 nan 0.000 0.507 129 K N 0.943 121.335 120.400 -0.014 0.000 2.417 129 K HA 0.163 4.483 4.320 -0.000 0.000 0.196 129 K C 0.190 176.779 176.600 -0.020 0.000 1.023 129 K CA -0.029 56.251 56.287 -0.012 0.000 1.122 129 K CB 0.236 32.728 32.500 -0.013 0.000 0.850 129 K HN 0.713 nan 8.250 nan 0.000 0.521 130 Q N -1.852 117.930 119.800 -0.030 0.000 2.553 130 Q HA 0.272 4.612 4.340 -0.000 0.000 0.293 130 Q C 0.160 176.118 176.000 -0.071 0.000 1.038 130 Q CA -0.884 54.896 55.803 -0.037 0.000 0.777 130 Q CB 1.167 29.887 28.738 -0.030 0.000 1.487 130 Q HN -0.034 nan 8.270 nan 0.000 0.426 131 T N -4.277 110.235 114.554 -0.070 0.000 3.087 131 T HA 0.189 4.539 4.350 -0.000 0.000 0.283 131 T C 0.860 175.523 174.700 -0.063 0.000 0.956 131 T CA 0.399 62.432 62.100 -0.110 0.000 0.894 131 T CB 0.205 69.028 68.868 -0.075 0.000 1.160 131 T HN 0.534 nan 8.240 nan 0.000 0.532 132 E N 1.906 122.088 120.200 -0.029 0.000 2.107 132 E HA 0.175 4.525 4.350 -0.000 0.000 0.191 132 E C 0.191 176.800 176.600 0.015 0.000 0.982 132 E CA 0.622 57.020 56.400 -0.003 0.000 0.809 132 E CB -0.214 29.487 29.700 0.001 0.000 0.756 132 E HN 0.690 nan 8.360 nan 0.000 0.459 133 I N 1.490 122.071 120.570 0.018 0.000 2.312 133 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 133 I C 0.021 176.188 176.117 0.085 0.000 1.008 133 I CA -0.845 60.489 61.300 0.056 0.000 1.226 133 I CB 1.449 39.476 38.000 0.046 0.000 1.371 133 I HN 0.057 nan 8.210 nan 0.000 0.468 134 A N 6.920 129.805 122.820 0.108 0.000 2.313 134 A HA 0.673 4.993 4.320 -0.000 0.000 0.261 134 A C -0.883 176.739 177.584 0.063 0.000 1.090 134 A CA 0.077 52.184 52.037 0.116 0.000 0.807 134 A CB 0.368 19.511 19.000 0.237 0.000 1.055 134 A HN 0.722 nan 8.150 nan 0.000 0.492 135 Y N -2.415 117.863 120.300 -0.035 0.000 2.558 135 Y HA 0.713 5.263 4.550 -0.000 0.000 0.333 135 Y C -0.089 175.714 175.900 -0.163 0.000 1.125 135 Y CA -0.517 57.379 58.100 -0.340 0.000 1.039 135 Y CB 0.655 38.975 38.460 -0.234 0.000 1.331 135 Y HN 1.146 nan 8.280 nan 0.000 0.456 136 G N 0.130 108.902 108.800 -0.047 0.000 2.682 136 G HA2 0.660 4.620 3.960 -0.000 0.000 0.303 136 G HA3 0.660 4.620 3.960 -0.000 0.000 0.303 136 G C -1.328 173.720 174.900 0.247 0.000 1.341 136 G CA -0.431 44.681 45.100 0.020 0.000 0.784 136 G HN 1.233 nan 8.290 nan 0.000 0.497 137 T N -2.540 112.256 114.554 0.404 0.000 2.838 137 T HA 0.657 5.007 4.350 -0.000 0.000 0.292 137 T C -0.731 174.347 174.700 0.630 0.000 1.113 137 T CA -0.645 61.716 62.100 0.435 0.000 1.008 137 T CB 1.614 70.720 68.868 0.397 0.000 1.259 137 T HN 0.908 nan 8.240 nan 0.000 0.520 138 L N 1.789 123.294 121.223 0.469 0.000 2.456 138 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 138 L C -0.119 176.933 176.870 0.303 0.000 1.189 138 L CA 0.297 55.381 54.840 0.406 0.000 0.846 138 L CB -0.067 42.179 42.059 0.311 0.000 1.111 138 L HN 0.647 nan 8.230 nan 0.000 0.475 139 D N 2.228 122.777 120.400 0.248 0.000 2.339 139 D HA 0.196 4.836 4.640 -0.000 0.000 0.245 139 D C 0.510 176.890 176.300 0.134 0.000 1.115 139 D CA 0.573 54.651 54.000 0.129 0.000 0.917 139 D CB 1.117 41.980 40.800 0.105 0.000 1.192 139 D HN 0.684 nan 8.370 nan 0.000 0.428 140 S N -0.735 115.015 115.700 0.084 0.000 3.561 140 S HA -0.096 4.374 4.470 -0.000 0.000 0.318 140 S C 0.428 175.128 174.600 0.167 0.000 1.181 140 S CA 0.731 58.999 58.200 0.113 0.000 0.916 140 S CB -1.419 61.857 63.200 0.126 0.000 0.966 140 S HN 0.769 nan 8.310 nan 0.000 0.550 141 G N 0.600 109.476 108.800 0.127 0.000 3.015 141 G HA2 0.650 4.610 3.960 -0.000 0.000 0.281 141 G HA3 0.650 4.610 3.960 -0.000 0.000 0.281 141 G C 0.583 175.515 174.900 0.053 0.000 1.386 141 G CA 0.084 45.237 45.100 0.089 0.000 0.959 141 G HN 0.673 nan 8.290 nan 0.000 0.522 142 S N -1.384 114.319 115.700 0.004 0.000 2.428 142 S HA -0.070 4.400 4.470 -0.000 0.000 0.230 142 S C 1.952 176.565 174.600 0.022 0.000 1.014 142 S CA 1.935 60.140 58.200 0.008 0.000 0.957 142 S CB -0.310 62.873 63.200 -0.028 0.000 0.784 142 S HN 0.432 nan 8.310 nan 0.000 0.499 143 T N 2.096 116.664 114.554 0.023 0.000 2.812 143 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 143 T C 1.734 176.600 174.700 0.277 0.000 1.042 143 T CA 1.384 63.536 62.100 0.087 0.000 1.140 143 T CB -0.236 68.670 68.868 0.063 0.000 0.870 143 T HN 0.500 nan 8.240 nan 0.000 0.445 144 K N 0.775 121.307 120.400 0.220 0.000 2.057 144 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 144 K C 2.364 178.980 176.600 0.025 0.000 1.049 144 K CA 1.489 57.910 56.287 0.224 0.000 0.931 144 K CB -0.049 32.518 32.500 0.112 0.000 0.714 144 K HN 0.151 nan 8.250 nan 0.000 0.440 145 E N 0.255 120.443 120.200 -0.019 0.000 2.110 145 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 145 E C 1.651 178.161 176.600 -0.149 0.000 0.988 145 E CA 1.280 57.610 56.400 -0.117 0.000 0.804 145 E CB -0.380 29.292 29.700 -0.046 0.000 0.745 145 E HN 0.358 nan 8.360 nan 0.000 0.458 146 F N -0.216 119.607 119.950 -0.212 0.000 2.065 146 F HA -0.232 4.295 4.527 0.000 0.000 0.298 146 F C 1.688 177.241 175.800 -0.411 0.000 1.112 146 F CA 1.859 59.658 58.000 -0.334 0.000 1.212 146 F CB -0.424 38.305 39.000 -0.452 0.000 0.975 146 F HN 0.072 nan 8.300 nan 0.000 0.476 147 F N 0.335 120.237 119.950 -0.080 0.000 2.186 147 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 147 F C 2.681 178.096 175.800 -0.642 0.000 1.090 147 F CA 1.626 59.542 58.000 -0.141 0.000 1.307 147 F CB -0.863 38.303 39.000 0.278 0.000 1.019 147 F HN -0.130 nan 8.300 nan 0.000 0.489 148 R N 0.318 120.198 120.500 -1.035 0.000 2.105 148 R HA -0.139 4.201 4.340 -0.000 0.000 0.239 148 R C 1.934 177.801 176.300 -0.723 0.000 1.135 148 R CA 1.320 56.470 56.100 -1.584 0.000 0.967 148 R CB 0.023 29.625 30.300 -1.165 0.000 0.861 148 R HN 0.041 nan 8.270 nan 0.000 0.442 149 R N -0.022 120.182 120.500 -0.494 0.000 2.290 149 R HA 0.139 4.478 4.340 -0.000 0.000 0.197 149 R C 0.634 176.752 176.300 -0.303 0.000 0.913 149 R CA 0.101 56.005 56.100 -0.326 0.000 1.040 149 R CB -0.091 30.052 30.300 -0.262 0.000 0.992 149 R HN 0.024 nan 8.270 nan 0.000 0.500 150 S N 1.140 116.604 115.700 -0.394 0.000 2.549 150 S HA 0.062 4.532 4.470 -0.000 0.000 0.283 150 S C 0.836 175.363 174.600 -0.122 0.000 1.320 150 S CA 0.042 58.041 58.200 -0.336 0.000 1.058 150 S CB 0.699 63.647 63.200 -0.420 0.000 0.882 150 S HN 0.129 nan 8.310 nan 0.000 0.498 151 K N 3.524 123.868 120.400 -0.094 0.000 2.358 151 K HA 0.289 4.609 4.320 -0.000 0.000 0.197 151 K C -0.152 176.430 176.600 -0.029 0.000 1.025 151 K CA 0.035 56.298 56.287 -0.040 0.000 1.104 151 K CB 0.180 32.654 32.500 -0.043 0.000 0.855 151 K HN 0.603 nan 8.250 nan 0.000 0.531 152 I N 1.328 121.878 120.570 -0.034 0.000 2.471 152 I HA -0.027 4.142 4.170 -0.000 0.000 0.286 152 I C 1.564 177.623 176.117 -0.096 0.000 1.079 152 I CA -0.341 60.902 61.300 -0.095 0.000 1.398 152 I CB 1.381 39.272 38.000 -0.182 0.000 1.403 152 I HN 0.123 nan 8.210 nan 0.000 0.530 153 A N 6.432 129.194 122.820 -0.098 0.000 1.884 153 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 153 A C 2.179 179.745 177.584 -0.029 0.000 1.197 153 A CA 2.045 54.055 52.037 -0.044 0.000 0.637 153 A CB -0.747 18.225 19.000 -0.047 0.000 0.827 153 A HN 0.625 nan 8.150 nan 0.000 0.450 154 V N -0.976 118.846 119.914 -0.152 0.000 2.287 154 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 154 V C 2.382 178.568 176.094 0.154 0.000 1.053 154 V CA 2.211 64.457 62.300 -0.090 0.000 1.027 154 V CB -1.001 30.676 31.823 -0.242 0.000 0.646 154 V HN 0.563 nan 8.190 nan 0.000 0.447 155 F N 0.164 120.243 119.950 0.215 0.000 2.206 155 F HA -0.072 4.455 4.527 -0.000 0.000 0.298 155 F C 2.381 178.415 175.800 0.391 0.000 1.090 155 F CA 0.985 59.202 58.000 0.363 0.000 1.323 155 F CB -1.077 38.021 39.000 0.164 0.000 1.028 155 F HN 0.268 nan 8.300 nan 0.000 0.492 156 D N 0.759 121.390 120.400 0.385 0.000 2.117 156 D HA -0.210 4.430 4.640 -0.000 0.000 0.197 156 D C 2.189 178.705 176.300 0.360 0.000 0.987 156 D CA 1.113 55.318 54.000 0.342 0.000 0.829 156 D CB 0.019 40.935 40.800 0.194 0.000 0.961 156 D HN 0.283 nan 8.370 nan 0.000 0.460 157 K N -0.175 120.396 120.400 0.284 0.000 2.026 157 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 157 K C 2.501 179.302 176.600 0.334 0.000 1.048 157 K CA 0.971 57.406 56.287 0.247 0.000 0.929 157 K CB -0.007 32.597 32.500 0.173 0.000 0.713 157 K HN 0.132 nan 8.250 nan 0.000 0.439 158 M N -0.312 119.552 119.600 0.440 0.000 2.080 158 M HA -0.227 4.253 4.480 -0.000 0.000 0.260 158 M C 2.105 178.704 176.300 0.498 0.000 1.068 158 M CA 1.755 57.384 55.300 0.548 0.000 1.109 158 M CB -0.530 32.408 32.600 0.564 0.000 1.342 158 M HN 0.432 nan 8.290 nan 0.000 0.405 159 W N 1.245 122.750 121.300 0.341 0.000 2.335 159 W HA -0.213 4.447 4.660 -0.000 0.000 0.311 159 W C 1.783 178.406 176.519 0.174 0.000 1.213 159 W CA 1.895 59.399 57.345 0.265 0.000 1.274 159 W CB -0.400 29.239 29.460 0.298 0.000 1.148 159 W HN 0.180 nan 8.180 nan 0.000 0.498 160 T N 0.451 115.062 114.554 0.095 0.000 2.720 160 T HA -0.334 4.016 4.350 -0.000 0.000 0.268 160 T C 1.324 175.943 174.700 -0.135 0.000 1.037 160 T CA 2.132 64.186 62.100 -0.077 0.000 1.144 160 T CB -0.998 67.916 68.868 0.078 0.000 0.864 160 T HN 0.402 nan 8.240 nan 0.000 0.444 161 Y N 1.563 121.799 120.300 -0.107 0.000 2.114 161 Y HA -0.077 4.473 4.550 -0.000 0.000 0.284 161 Y C 2.313 178.036 175.900 -0.294 0.000 1.143 161 Y CA 1.277 59.275 58.100 -0.170 0.000 1.135 161 Y CB -0.515 37.863 38.460 -0.137 0.000 0.980 161 Y HN 0.099 nan 8.280 nan 0.000 0.499 162 M N 0.777 119.924 119.600 -0.754 0.000 2.117 162 M HA -0.196 4.284 4.480 -0.000 0.000 0.262 162 M C 2.338 178.228 176.300 -0.683 0.000 1.065 162 M CA 2.247 56.994 55.300 -0.921 0.000 1.114 162 M CB -0.428 31.916 32.600 -0.428 0.000 1.361 162 M HN 0.381 nan 8.290 nan 0.000 0.408 163 R N -0.740 119.346 120.500 -0.691 0.000 2.193 163 R HA -0.023 4.317 4.340 -0.000 0.000 0.229 163 R C 1.190 177.288 176.300 -0.338 0.000 1.110 163 R CA 1.602 57.337 56.100 -0.607 0.000 0.988 163 R CB -0.405 29.178 30.300 -1.195 0.000 0.871 163 R HN 0.129 nan 8.270 nan 0.000 0.458 164 S N -0.029 115.441 115.700 -0.383 0.000 2.559 164 S HA 0.348 4.818 4.470 -0.000 0.000 0.226 164 S C 0.278 174.714 174.600 -0.274 0.000 1.000 164 S CA -0.133 57.912 58.200 -0.257 0.000 0.948 164 S CB 1.039 64.121 63.200 -0.197 0.000 0.870 164 S HN 0.515 nan 8.310 nan 0.000 0.497 165 A N 2.187 124.738 122.820 -0.448 0.000 2.511 165 A HA 0.419 4.739 4.320 -0.000 0.000 0.242 165 A C 0.134 177.577 177.584 -0.235 0.000 1.069 165 A CA 0.326 52.099 52.037 -0.441 0.000 0.763 165 A CB 0.246 18.772 19.000 -0.790 0.000 1.001 165 A HN 0.166 nan 8.150 nan 0.000 0.498 166 E N 2.333 122.448 120.200 -0.141 0.000 2.246 166 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 166 E C -2.263 174.304 176.600 -0.055 0.000 0.880 166 E CA -1.354 54.995 56.400 -0.085 0.000 0.762 166 E CB 1.364 31.029 29.700 -0.060 0.000 1.180 166 E HN 0.716 nan 8.360 nan 0.000 0.416 167 P HA 0.119 nan 4.420 nan 0.000 0.272 167 P C 0.107 177.357 177.300 -0.084 0.000 1.240 167 P CA -0.467 62.600 63.100 -0.055 0.000 0.791 167 P CB 0.644 32.316 31.700 -0.046 0.000 0.978 168 S N -0.410 115.252 115.700 -0.064 0.000 2.573 168 S HA -0.001 4.469 4.470 -0.000 0.000 0.297 168 S C 1.220 175.740 174.600 -0.133 0.000 1.280 168 S CA -0.188 57.971 58.200 -0.068 0.000 1.061 168 S CB -0.196 63.033 63.200 0.049 0.000 0.812 168 S HN 0.345 nan 8.310 nan 0.000 0.500 169 V N 3.468 123.189 119.914 -0.320 0.000 3.647 169 V HA 0.409 4.529 4.120 -0.000 0.000 0.279 169 V C 0.179 176.148 176.094 -0.210 0.000 1.314 169 V CA -0.076 62.072 62.300 -0.254 0.000 1.125 169 V CB -1.059 30.535 31.823 -0.381 0.000 0.907 169 V HN 0.612 nan 8.190 nan 0.000 0.434 170 F N 1.812 121.823 119.950 0.102 0.000 2.375 170 F HA 0.692 5.218 4.527 -0.000 0.000 0.333 170 F C 0.311 176.178 175.800 0.112 0.000 1.104 170 F CA -0.821 57.268 58.000 0.149 0.000 1.149 170 F CB 1.465 40.538 39.000 0.122 0.000 1.190 170 F HN 0.029 nan 8.300 nan 0.000 0.533 171 V N 0.589 120.711 119.914 0.346 0.000 2.960 171 V HA 0.597 4.716 4.120 -0.000 0.000 0.315 171 V C 0.473 176.683 176.094 0.194 0.000 1.087 171 V CA -1.091 61.319 62.300 0.184 0.000 0.982 171 V CB 2.076 33.943 31.823 0.072 0.000 1.039 171 V HN 0.777 nan 8.190 nan 0.000 0.437 172 R N 0.693 121.267 120.500 0.124 0.000 2.161 172 R HA 0.205 4.545 4.340 -0.000 0.000 0.213 172 R C 0.684 177.064 176.300 0.133 0.000 1.055 172 R CA 1.235 57.406 56.100 0.119 0.000 0.996 172 R CB 0.181 30.527 30.300 0.076 0.000 0.901 172 R HN 1.005 nan 8.270 nan 0.000 0.456 173 T N -4.710 109.916 114.554 0.120 0.000 2.896 173 T HA 0.220 4.570 4.350 -0.000 0.000 0.297 173 T C 0.817 175.605 174.700 0.147 0.000 1.108 173 T CA -0.856 61.325 62.100 0.135 0.000 1.004 173 T CB 2.024 70.941 68.868 0.082 0.000 1.159 173 T HN -0.181 nan 8.240 nan 0.000 0.499 174 T N 1.470 116.148 114.554 0.207 0.000 2.720 174 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 174 T C 2.404 177.161 174.700 0.095 0.000 1.037 174 T CA 1.789 64.030 62.100 0.236 0.000 1.144 174 T CB -0.839 68.201 68.868 0.287 0.000 0.864 174 T HN 0.874 nan 8.240 nan 0.000 0.444 175 A N 1.344 124.212 122.820 0.079 0.000 1.908 175 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 175 A C 2.233 179.802 177.584 -0.026 0.000 1.181 175 A CA 2.023 54.083 52.037 0.039 0.000 0.627 175 A CB -0.660 18.365 19.000 0.043 0.000 0.818 175 A HN 0.629 nan 8.150 nan 0.000 0.445 176 E N -0.625 119.549 120.200 -0.044 0.000 2.077 176 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 176 E C 2.092 178.564 176.600 -0.214 0.000 0.989 176 E CA 1.005 57.349 56.400 -0.094 0.000 0.800 176 E CB -0.405 29.261 29.700 -0.058 0.000 0.746 176 E HN 0.533 nan 8.360 nan 0.000 0.452 177 G N 0.610 109.188 108.800 -0.370 0.000 2.421 177 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 177 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 177 G C 1.662 176.279 174.900 -0.472 0.000 1.171 177 G CA 0.968 45.554 45.100 -0.856 0.000 0.775 177 G HN 0.226 nan 8.290 nan 0.000 0.543 178 V N 1.664 121.442 119.914 -0.228 0.000 2.287 178 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 178 V C 3.352 179.431 176.094 -0.024 0.000 1.053 178 V CA 2.112 64.396 62.300 -0.027 0.000 1.027 178 V CB -0.976 30.873 31.823 0.044 0.000 0.646 178 V HN 0.483 nan 8.190 nan 0.000 0.447 179 A N -0.145 122.640 122.820 -0.058 0.000 1.908 179 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 179 A C 2.400 179.943 177.584 -0.068 0.000 1.181 179 A CA 2.203 54.211 52.037 -0.050 0.000 0.627 179 A CB -0.590 18.376 19.000 -0.056 0.000 0.818 179 A HN 0.492 nan 8.150 nan 0.000 0.445 180 R N -0.523 119.892 120.500 -0.141 0.000 2.081 180 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 180 R C 1.962 178.243 176.300 -0.032 0.000 1.131 180 R CA 1.658 57.627 56.100 -0.220 0.000 0.960 180 R CB -0.409 29.544 30.300 -0.580 0.000 0.856 180 R HN 0.318 nan 8.270 nan 0.000 0.436 181 V N 0.890 120.882 119.914 0.131 0.000 2.287 181 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 181 V C 2.359 178.521 176.094 0.113 0.000 1.053 181 V CA 2.065 64.501 62.300 0.226 0.000 1.027 181 V CB -0.508 31.449 31.823 0.222 0.000 0.646 181 V HN 0.385 nan 8.190 nan 0.000 0.447 182 R N -0.075 120.463 120.500 0.063 0.000 2.115 182 R HA -0.093 4.247 4.340 -0.000 0.000 0.230 182 R C 2.098 178.415 176.300 0.028 0.000 1.111 182 R CA 1.134 57.259 56.100 0.041 0.000 0.976 182 R CB -0.174 30.142 30.300 0.026 0.000 0.870 182 R HN 0.490 nan 8.270 nan 0.000 0.445 183 K N -0.579 119.829 120.400 0.013 0.000 2.374 183 K HA 0.151 4.471 4.320 -0.000 0.000 0.196 183 K C 0.953 177.559 176.600 0.009 0.000 1.023 183 K CA 0.145 56.433 56.287 0.002 0.000 1.103 183 K CB 0.850 33.338 32.500 -0.020 0.000 0.848 183 K HN -0.063 nan 8.250 nan 0.000 0.528 184 S N 0.975 116.695 115.700 0.032 0.000 2.577 184 S HA 0.096 4.566 4.470 -0.000 0.000 0.219 184 S C -0.099 174.536 174.600 0.058 0.000 0.962 184 S CA -0.049 58.180 58.200 0.049 0.000 0.921 184 S CB 0.035 63.291 63.200 0.093 0.000 0.789 184 S HN 0.233 nan 8.310 nan 0.000 0.497 185 K N 0.286 120.715 120.400 0.048 0.000 3.069 185 K HA -0.218 4.102 4.320 -0.000 0.000 0.267 185 K C 0.814 177.443 176.600 0.050 0.000 1.082 185 K CA 0.317 56.629 56.287 0.041 0.000 0.782 185 K CB -2.066 30.453 32.500 0.031 0.000 1.230 185 K HN 0.589 nan 8.250 nan 0.000 0.488 186 G N -0.149 108.692 108.800 0.067 0.000 2.176 186 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.253 186 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.253 186 G C 0.564 175.512 174.900 0.080 0.000 0.979 186 G CA 0.461 45.601 45.100 0.068 0.000 0.641 186 G HN 0.199 nan 8.290 nan 0.000 0.530 187 K N -0.698 119.761 120.400 0.098 0.000 2.444 187 K HA 0.251 4.571 4.320 -0.000 0.000 0.193 187 K C -0.018 176.696 176.600 0.190 0.000 1.024 187 K CA 0.026 56.379 56.287 0.110 0.000 1.077 187 K CB 0.267 32.819 32.500 0.087 0.000 0.833 187 K HN 0.585 nan 8.250 nan 0.000 0.517 188 Y N 0.113 120.449 120.300 0.060 0.000 2.421 188 Y HA 0.472 5.022 4.550 -0.000 0.000 0.339 188 Y C -1.410 174.559 175.900 0.114 0.000 0.996 188 Y CA -1.234 56.918 58.100 0.086 0.000 1.046 188 Y CB 1.627 40.121 38.460 0.057 0.000 1.226 188 Y HN -0.032 nan 8.280 nan 0.000 0.445 189 A N 4.838 127.427 122.820 -0.384 0.000 2.355 189 A HA 0.655 4.975 4.320 -0.000 0.000 0.324 189 A C -2.447 174.910 177.584 -0.379 0.000 1.117 189 A CA -0.574 51.329 52.037 -0.224 0.000 0.785 189 A CB 0.935 19.869 19.000 -0.109 0.000 1.254 189 A HN 0.688 nan 8.150 nan 0.000 0.453 190 Y N 1.705 121.889 120.300 -0.193 0.000 2.341 190 Y HA 0.606 5.156 4.550 0.000 0.000 0.338 190 Y C -1.039 174.867 175.900 0.010 0.000 0.965 190 Y CA -1.250 56.816 58.100 -0.057 0.000 1.108 190 Y CB 1.400 39.959 38.460 0.165 0.000 1.180 190 Y HN 0.559 nan 8.280 nan 0.000 0.458 191 L N 8.125 129.130 121.223 -0.364 0.000 2.260 191 L HA 0.568 4.908 4.340 -0.000 0.000 0.289 191 L C -0.614 175.918 176.870 -0.563 0.000 1.057 191 L CA -0.349 54.306 54.840 -0.309 0.000 0.811 191 L CB 0.503 42.504 42.059 -0.097 0.000 1.184 191 L HN 0.679 nan 8.230 nan 0.000 0.429 192 L N -0.001 121.001 121.223 -0.368 0.000 2.600 192 L HA 0.611 4.951 4.340 -0.000 0.000 0.257 192 L C -0.960 175.841 176.870 -0.116 0.000 1.048 192 L CA -1.081 53.587 54.840 -0.288 0.000 0.869 192 L CB 1.888 43.783 42.059 -0.274 0.000 1.482 192 L HN 0.332 nan 8.230 nan 0.000 0.408 193 E N 0.690 120.860 120.200 -0.051 0.000 2.384 193 E HA 0.089 4.439 4.350 -0.000 0.000 0.266 193 E C 0.881 177.506 176.600 0.042 0.000 1.012 193 E CA 0.450 56.834 56.400 -0.026 0.000 0.901 193 E CB 1.348 31.064 29.700 0.025 0.000 0.967 193 E HN 0.757 nan 8.360 nan 0.000 0.435 194 S N 1.802 117.498 115.700 -0.006 0.000 2.402 194 S HA -0.270 4.200 4.470 -0.000 0.000 0.233 194 S C 1.942 176.623 174.600 0.134 0.000 1.030 194 S CA 1.863 60.084 58.200 0.035 0.000 1.003 194 S CB -0.847 62.337 63.200 -0.027 0.000 0.813 194 S HN 0.728 nan 8.310 nan 0.000 0.477 195 T N 1.822 116.476 114.554 0.167 0.000 2.652 195 T HA -0.111 4.239 4.350 -0.000 0.000 0.267 195 T C 1.958 177.014 174.700 0.594 0.000 1.039 195 T CA 1.710 64.024 62.100 0.357 0.000 1.153 195 T CB -0.792 68.346 68.868 0.451 0.000 0.863 195 T HN 0.456 nan 8.240 nan 0.000 0.428 196 M N 1.323 121.203 119.600 0.467 0.000 2.175 196 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 196 M C 2.524 179.036 176.300 0.353 0.000 1.063 196 M CA 1.362 56.913 55.300 0.419 0.000 1.119 196 M CB -0.857 31.950 32.600 0.345 0.000 1.377 196 M HN 0.217 nan 8.290 nan 0.000 0.415 197 N N 1.139 120.002 118.700 0.272 0.000 2.043 197 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 197 N C 1.443 177.083 175.510 0.217 0.000 1.037 197 N CA 1.686 54.861 53.050 0.209 0.000 0.851 197 N CB -0.118 38.452 38.487 0.139 0.000 1.027 197 N HN 0.410 nan 8.380 nan 0.000 0.422 198 E N -1.278 119.084 120.200 0.270 0.000 2.110 198 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 198 E C 1.672 178.452 176.600 0.300 0.000 0.988 198 E CA 0.833 57.406 56.400 0.288 0.000 0.804 198 E CB -0.208 29.687 29.700 0.324 0.000 0.745 198 E HN 0.473 nan 8.360 nan 0.000 0.458 199 Y N 1.351 121.780 120.300 0.215 0.000 2.133 199 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 199 Y C 1.960 177.832 175.900 -0.048 0.000 1.134 199 Y CA 1.312 59.353 58.100 -0.097 0.000 1.133 199 Y CB -0.114 38.084 38.460 -0.437 0.000 0.987 199 Y HN -0.049 nan 8.280 nan 0.000 0.502 200 I N 0.984 121.512 120.570 -0.070 0.000 2.264 200 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 200 I C 2.398 178.451 176.117 -0.107 0.000 1.111 200 I CA 1.768 62.993 61.300 -0.124 0.000 1.382 200 I CB -1.457 36.590 38.000 0.078 0.000 1.060 200 I HN 0.434 nan 8.210 nan 0.000 0.418 201 E N 0.488 120.679 120.200 -0.015 0.000 2.209 201 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 201 E C 1.120 177.706 176.600 -0.024 0.000 0.993 201 E CA 0.897 57.303 56.400 0.011 0.000 0.819 201 E CB 0.254 29.995 29.700 0.067 0.000 0.745 201 E HN 0.442 nan 8.360 nan 0.000 0.477 202 Q N 0.359 120.106 119.800 -0.089 0.000 2.189 202 Q HA 0.144 4.484 4.340 -0.000 0.000 0.221 202 Q C -0.486 175.410 176.000 -0.174 0.000 0.848 202 Q CA 0.071 55.822 55.803 -0.087 0.000 1.007 202 Q CB 0.732 29.453 28.738 -0.030 0.000 1.116 202 Q HN 0.004 nan 8.270 nan 0.000 0.481 203 R N 0.606 120.975 120.500 -0.218 0.000 2.664 203 R HA 0.416 4.756 4.340 -0.000 0.000 0.286 203 R C 0.095 176.335 176.300 -0.099 0.000 0.967 203 R CA -0.721 55.254 56.100 -0.208 0.000 0.933 203 R CB 1.222 31.338 30.300 -0.308 0.000 1.146 203 R HN -0.036 nan 8.270 nan 0.000 0.468 204 K N 2.701 123.061 120.400 -0.066 0.000 2.469 204 K HA 0.042 4.362 4.320 -0.000 0.000 0.274 204 K C -1.365 175.220 176.600 -0.026 0.000 0.983 204 K CA -0.789 55.478 56.287 -0.032 0.000 0.974 204 K CB 0.443 32.932 32.500 -0.019 0.000 0.913 204 K HN 0.330 nan 8.250 nan 0.000 0.493 205 P HA 0.111 nan 4.420 nan 0.000 0.256 205 P C -0.777 176.521 177.300 -0.003 0.000 1.384 205 P CA -0.084 63.013 63.100 -0.005 0.000 0.879 205 P CB -0.316 31.386 31.700 0.002 0.000 1.403 206 c N 1.151 119.746 118.600 -0.009 0.000 4.350 206 c HA -0.110 4.460 4.570 -0.000 0.000 0.302 206 c C 1.118 175.214 174.090 0.010 0.000 1.390 206 c CA 0.937 57.264 56.329 -0.003 0.000 2.016 206 c CB -3.112 39.398 42.510 -0.001 0.000 1.271 206 c HN 0.518 nan 8.230 nan 0.000 0.760 207 D N -0.461 119.947 120.400 0.014 0.000 2.431 207 D HA 0.156 4.796 4.640 -0.000 0.000 0.213 207 D C 0.554 176.874 176.300 0.034 0.000 1.130 207 D CA 0.801 54.815 54.000 0.023 0.000 0.834 207 D CB 0.069 40.882 40.800 0.022 0.000 0.985 207 D HN 0.698 nan 8.370 nan 0.000 0.504 208 T N -2.483 112.093 114.554 0.037 0.000 2.942 208 T HA 0.706 5.056 4.350 -0.000 0.000 0.289 208 T C -0.290 174.441 174.700 0.050 0.000 1.044 208 T CA -0.979 61.153 62.100 0.053 0.000 1.023 208 T CB 2.471 71.381 68.868 0.070 0.000 1.123 208 T HN 0.107 nan 8.240 nan 0.000 0.512 209 M N 1.318 120.952 119.600 0.057 0.000 2.413 209 M HA 0.465 4.945 4.480 -0.000 0.000 0.287 209 M C -1.390 174.944 176.300 0.056 0.000 1.186 209 M CA -0.713 54.619 55.300 0.052 0.000 0.927 209 M CB 2.251 34.876 32.600 0.041 0.000 1.715 209 M HN 0.832 nan 8.290 nan 0.000 0.478 210 K N 3.988 124.423 120.400 0.058 0.000 2.276 210 K HA 0.575 4.894 4.320 -0.000 0.000 0.283 210 K C -1.290 175.330 176.600 0.034 0.000 1.044 210 K CA -0.507 55.810 56.287 0.050 0.000 0.944 210 K CB 0.741 33.277 32.500 0.060 0.000 1.012 210 K HN 0.577 nan 8.250 nan 0.000 0.472 211 V N 0.630 120.557 119.914 0.022 0.000 2.823 211 V HA 0.875 4.994 4.120 -0.000 0.000 0.312 211 V C 0.070 176.168 176.094 0.006 0.000 1.072 211 V CA 0.058 62.365 62.300 0.013 0.000 0.937 211 V CB 0.816 32.643 31.823 0.007 0.000 1.013 211 V HN 1.094 nan 8.190 nan 0.000 0.430 212 G N 1.994 110.798 108.800 0.007 0.000 2.829 212 G HA2 0.341 4.301 3.960 -0.000 0.000 0.628 212 G HA3 0.341 4.301 3.960 -0.000 0.000 0.628 212 G C 0.208 175.112 174.900 0.006 0.000 1.412 212 G CA -0.102 45.002 45.100 0.008 0.000 0.864 212 G HN 2.154 nan 8.290 nan 0.000 0.544 213 G N -0.285 108.520 108.800 0.009 0.000 2.572 213 G HA2 0.494 4.454 3.960 -0.000 0.000 0.261 213 G HA3 0.494 4.454 3.960 -0.000 0.000 0.261 213 G C 0.231 175.123 174.900 -0.014 0.000 1.197 213 G CA -0.078 45.021 45.100 -0.001 0.000 0.870 213 G HN 0.870 nan 8.290 nan 0.000 0.548 214 N N -0.175 118.501 118.700 -0.040 0.000 2.458 214 N HA 0.014 4.754 4.740 -0.000 0.000 0.258 214 N C 1.513 176.972 175.510 -0.085 0.000 1.219 214 N CA -0.207 52.792 53.050 -0.085 0.000 0.902 214 N CB 1.284 39.705 38.487 -0.110 0.000 1.076 214 N HN 0.349 nan 8.380 nan 0.000 0.455 215 L N 0.103 121.222 121.223 -0.173 0.000 2.313 215 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 215 L C 0.354 177.099 176.870 -0.207 0.000 1.119 215 L CA 0.708 55.438 54.840 -0.183 0.000 0.809 215 L CB -0.385 41.362 42.059 -0.521 0.000 0.933 215 L HN 0.618 nan 8.230 nan 0.000 0.449 216 D N -2.468 117.755 120.400 -0.295 0.000 2.677 216 D HA 0.253 4.893 4.640 -0.000 0.000 0.298 216 D C -0.928 175.260 176.300 -0.188 0.000 1.250 216 D CA -0.586 53.288 54.000 -0.209 0.000 0.888 216 D CB 1.727 42.357 40.800 -0.282 0.000 1.397 216 D HN -0.251 nan 8.370 nan 0.000 0.461 217 S N -0.948 114.663 115.700 -0.148 0.000 2.733 217 S HA 0.633 5.103 4.470 -0.000 0.000 0.294 217 S C -0.960 173.538 174.600 -0.170 0.000 1.149 217 S CA -0.689 57.418 58.200 -0.155 0.000 1.034 217 S CB 0.094 63.227 63.200 -0.111 0.000 1.015 217 S HN 0.655 nan 8.310 nan 0.000 0.486 218 K N 2.468 122.733 120.400 -0.225 0.000 2.308 218 K HA 0.853 5.173 4.320 -0.000 0.000 0.268 218 K C -0.302 176.098 176.600 -0.332 0.000 0.992 218 K CA -1.239 54.898 56.287 -0.250 0.000 0.836 218 K CB 0.759 33.112 32.500 -0.245 0.000 1.507 218 K HN 0.604 nan 8.250 nan 0.000 0.394 219 G N -0.263 108.314 108.800 -0.372 0.000 2.690 219 G HA2 0.555 4.515 3.960 -0.000 0.000 0.291 219 G HA3 0.555 4.515 3.960 -0.000 0.000 0.291 219 G C -1.941 172.671 174.900 -0.480 0.000 1.403 219 G CA -0.633 44.184 45.100 -0.472 0.000 0.864 219 G HN 0.294 nan 8.290 nan 0.000 0.480 220 Y N -0.257 119.738 120.300 -0.509 0.000 2.310 220 Y HA 0.674 5.224 4.550 -0.000 0.000 0.326 220 Y C 0.932 176.454 175.900 -0.631 0.000 1.151 220 Y CA -0.821 56.921 58.100 -0.597 0.000 1.195 220 Y CB 1.942 39.909 38.460 -0.821 0.000 1.210 220 Y HN 0.701 nan 8.280 nan 0.000 0.483 221 G N 1.993 110.815 108.800 0.037 0.000 2.574 221 G HA2 0.628 4.588 3.960 -0.000 0.000 0.299 221 G HA3 0.628 4.588 3.960 -0.000 0.000 0.299 221 G C -1.328 173.975 174.900 0.671 0.000 1.298 221 G CA -0.999 44.323 45.100 0.370 0.000 0.952 221 G HN 0.564 nan 8.290 nan 0.000 0.477 222 I N 1.372 122.281 120.570 0.565 0.000 2.471 222 I HA 0.405 4.575 4.170 -0.000 0.000 0.286 222 I C 0.808 177.009 176.117 0.140 0.000 1.079 222 I CA -0.121 61.365 61.300 0.310 0.000 1.398 222 I CB 1.370 39.474 38.000 0.174 0.000 1.403 222 I HN 0.496 nan 8.210 nan 0.000 0.530 223 A N 5.052 127.850 122.820 -0.037 0.000 2.324 223 A HA 0.835 5.155 4.320 -0.000 0.000 0.330 223 A C -0.116 177.322 177.584 -0.243 0.000 1.165 223 A CA -0.418 51.420 52.037 -0.331 0.000 0.813 223 A CB 1.073 19.688 19.000 -0.642 0.000 1.197 223 A HN 0.713 nan 8.150 nan 0.000 0.484 224 T N 0.021 114.414 114.554 -0.268 0.000 2.906 224 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 224 T C -3.182 171.381 174.700 -0.228 0.000 1.061 224 T CA -2.070 59.907 62.100 -0.205 0.000 1.000 224 T CB 1.605 70.387 68.868 -0.144 0.000 1.103 224 T HN 0.331 nan 8.240 nan 0.000 0.486 225 P HA 0.212 nan 4.420 nan 0.000 0.269 225 P C -0.313 176.892 177.300 -0.157 0.000 1.215 225 P CA -0.577 62.408 63.100 -0.193 0.000 0.780 225 P CB 0.387 31.991 31.700 -0.160 0.000 0.898 226 K N 1.545 121.854 120.400 -0.152 0.000 2.524 226 K HA 0.141 4.461 4.320 -0.000 0.000 0.279 226 K C 1.539 178.087 176.600 -0.086 0.000 0.993 226 K CA 1.298 57.518 56.287 -0.112 0.000 1.030 226 K CB -0.932 31.507 32.500 -0.102 0.000 0.891 226 K HN 0.895 nan 8.250 nan 0.000 0.488 227 G N 1.406 110.165 108.800 -0.068 0.000 2.159 227 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.256 227 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.256 227 G C 0.290 175.157 174.900 -0.055 0.000 0.977 227 G CA 0.610 45.678 45.100 -0.053 0.000 0.652 227 G HN 0.661 nan 8.290 nan 0.000 0.531 228 S N 0.346 116.004 115.700 -0.069 0.000 2.549 228 S HA 0.464 4.934 4.470 -0.000 0.000 0.283 228 S C 1.884 176.451 174.600 -0.054 0.000 1.320 228 S CA 0.884 59.041 58.200 -0.073 0.000 1.058 228 S CB 0.850 63.992 63.200 -0.096 0.000 0.882 228 S HN 1.478 nan 8.310 nan 0.000 0.498 229 S N 4.770 120.440 115.700 -0.049 0.000 2.555 229 S HA 0.048 4.518 4.470 -0.000 0.000 0.230 229 S C 1.420 176.006 174.600 -0.024 0.000 0.978 229 S CA 0.298 58.480 58.200 -0.030 0.000 0.934 229 S CB -0.444 62.742 63.200 -0.022 0.000 0.766 229 S HN 0.743 nan 8.310 nan 0.000 0.533 230 L N 0.551 121.745 121.223 -0.048 0.000 2.446 230 L HA 0.211 4.551 4.340 -0.000 0.000 0.219 230 L C 2.860 179.724 176.870 -0.010 0.000 1.116 230 L CA 0.235 55.053 54.840 -0.036 0.000 0.844 230 L CB -0.374 41.615 42.059 -0.116 0.000 0.970 230 L HN 0.315 nan 8.230 nan 0.000 0.457 231 R N 0.356 120.842 120.500 -0.024 0.000 2.097 231 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 231 R C 2.102 178.409 176.300 0.012 0.000 1.135 231 R CA 2.427 58.518 56.100 -0.014 0.000 0.934 231 R CB -0.397 29.888 30.300 -0.026 0.000 0.846 231 R HN 0.197 nan 8.270 nan 0.000 0.431 232 T N 1.006 115.568 114.554 0.013 0.000 2.737 232 T HA -0.042 4.307 4.350 -0.000 0.000 0.265 232 T C -1.166 173.555 174.700 0.034 0.000 1.038 232 T CA 1.497 63.610 62.100 0.022 0.000 1.144 232 T CB -0.896 67.982 68.868 0.017 0.000 0.866 232 T HN 0.336 nan 8.240 nan 0.000 0.434 233 P HA -0.028 nan 4.420 nan 0.000 0.215 233 P C 1.668 179.010 177.300 0.070 0.000 1.153 233 P CA 0.604 63.742 63.100 0.063 0.000 0.853 233 P CB -0.227 31.527 31.700 0.090 0.000 0.788 234 V N -0.016 119.944 119.914 0.077 0.000 2.343 234 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 234 V C 2.381 178.511 176.094 0.059 0.000 1.051 234 V CA 2.279 64.627 62.300 0.079 0.000 1.036 234 V CB -1.407 30.462 31.823 0.076 0.000 0.654 234 V HN 0.162 nan 8.190 nan 0.000 0.451 235 N N 0.223 118.956 118.700 0.054 0.000 2.084 235 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 235 N C 1.672 177.203 175.510 0.036 0.000 1.030 235 N CA 1.631 54.714 53.050 0.055 0.000 0.849 235 N CB -0.278 38.238 38.487 0.048 0.000 1.012 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.357 120.881 121.223 0.025 0.000 2.083 236 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 236 L C 2.442 179.298 176.870 -0.023 0.000 1.083 236 L CA 1.101 55.946 54.840 0.008 0.000 0.752 236 L CB -0.650 41.417 42.059 0.014 0.000 0.899 236 L HN 0.241 nan 8.230 nan 0.000 0.433 237 A N -0.130 122.676 122.820 -0.023 0.000 1.877 237 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 237 A C 2.351 179.875 177.584 -0.100 0.000 1.186 237 A CA 1.771 53.751 52.037 -0.094 0.000 0.620 237 A CB -0.823 18.157 19.000 -0.034 0.000 0.822 237 A HN 0.179 nan 8.150 nan 0.000 0.443 238 V N 0.175 120.080 119.914 -0.016 0.000 2.343 238 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 238 V C 2.579 178.684 176.094 0.019 0.000 1.051 238 V CA 1.998 64.315 62.300 0.028 0.000 1.036 238 V CB -0.778 31.111 31.823 0.111 0.000 0.654 238 V HN 0.568 nan 8.190 nan 0.000 0.451 239 L N -0.282 120.946 121.223 0.008 0.000 2.046 239 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 239 L C 2.595 179.449 176.870 -0.026 0.000 1.077 239 L CA 2.001 56.843 54.840 0.002 0.000 0.747 239 L CB -0.637 41.425 42.059 0.004 0.000 0.896 239 L HN 0.310 nan 8.230 nan 0.000 0.432 240 K N 0.661 121.018 120.400 -0.071 0.000 2.026 240 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 240 K C 2.163 178.696 176.600 -0.112 0.000 1.048 240 K CA 1.330 57.552 56.287 -0.109 0.000 0.929 240 K CB -0.096 32.287 32.500 -0.196 0.000 0.713 240 K HN 0.211 nan 8.250 nan 0.000 0.439 241 L N 0.501 121.642 121.223 -0.137 0.000 2.083 241 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 241 L C 2.711 179.577 176.870 -0.007 0.000 1.083 241 L CA 1.329 56.120 54.840 -0.081 0.000 0.752 241 L CB -0.581 41.432 42.059 -0.077 0.000 0.899 241 L HN 0.312 nan 8.230 nan 0.000 0.433 242 S N 0.058 115.766 115.700 0.014 0.000 2.353 242 S HA -0.233 4.237 4.470 -0.000 0.000 0.222 242 S C 1.846 176.459 174.600 0.022 0.000 1.035 242 S CA 1.712 59.935 58.200 0.039 0.000 1.025 242 S CB -0.138 63.089 63.200 0.045 0.000 0.902 242 S HN 0.465 nan 8.310 nan 0.000 0.440 243 E N 0.210 120.414 120.200 0.006 0.000 2.208 243 E HA -0.078 4.271 4.350 -0.000 0.000 0.193 243 E C 2.215 178.819 176.600 0.007 0.000 0.988 243 E CA 0.813 57.216 56.400 0.005 0.000 0.828 243 E CB -0.095 29.604 29.700 -0.001 0.000 0.763 243 E HN 0.664 nan 8.360 nan 0.000 0.478 244 Q N -0.621 119.181 119.800 0.003 0.000 2.451 244 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 244 Q C 0.997 177.010 176.000 0.022 0.000 0.947 244 Q CA 0.481 56.291 55.803 0.011 0.000 0.937 244 Q CB 0.671 29.415 28.738 0.010 0.000 1.025 244 Q HN 0.401 nan 8.270 nan 0.000 0.511 245 G N 0.111 108.927 108.800 0.026 0.000 2.159 245 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.256 245 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.256 245 G C 0.791 175.721 174.900 0.050 0.000 0.977 245 G CA 0.357 45.480 45.100 0.038 0.000 0.652 245 G HN 0.280 nan 8.290 nan 0.000 0.531 246 V N 0.755 120.696 119.914 0.045 0.000 2.427 246 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 246 V C 2.914 179.052 176.094 0.073 0.000 1.051 246 V CA 2.224 64.553 62.300 0.048 0.000 1.048 246 V CB -0.426 31.414 31.823 0.029 0.000 0.666 246 V HN 0.512 nan 8.190 nan 0.000 0.456 247 L N -0.291 120.989 121.223 0.095 0.000 2.046 247 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 247 L C 2.393 179.396 176.870 0.222 0.000 1.077 247 L CA 1.607 56.555 54.840 0.180 0.000 0.747 247 L CB -0.826 41.359 42.059 0.210 0.000 0.896 247 L HN 0.356 nan 8.230 nan 0.000 0.432 248 D N 0.200 120.688 120.400 0.148 0.000 2.117 248 D HA -0.203 4.437 4.640 -0.000 0.000 0.197 248 D C 2.086 178.479 176.300 0.155 0.000 0.987 248 D CA 1.161 55.241 54.000 0.133 0.000 0.829 248 D CB -0.054 40.794 40.800 0.080 0.000 0.961 248 D HN 0.282 nan 8.370 nan 0.000 0.460 249 K N 0.851 121.328 120.400 0.129 0.000 2.032 249 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 249 K C 2.310 179.014 176.600 0.172 0.000 1.048 249 K CA 0.798 57.157 56.287 0.119 0.000 0.927 249 K CB -0.148 32.398 32.500 0.078 0.000 0.712 249 K HN 0.095 nan 8.250 nan 0.000 0.441 250 L N 0.679 122.032 121.223 0.218 0.000 2.093 250 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 250 L C 2.604 179.868 176.870 0.657 0.000 1.085 250 L CA 1.097 56.142 54.840 0.343 0.000 0.755 250 L CB -0.380 41.729 42.059 0.085 0.000 0.904 250 L HN 0.179 nan 8.230 nan 0.000 0.435 251 K N 0.905 121.656 120.400 0.585 0.000 2.032 251 K HA -0.234 4.086 4.320 -0.000 0.000 0.209 251 K C 1.897 178.783 176.600 0.476 0.000 1.048 251 K CA 1.815 58.362 56.287 0.433 0.000 0.927 251 K CB -0.270 32.310 32.500 0.132 0.000 0.712 251 K HN 0.087 nan 8.250 nan 0.000 0.441 252 N N 0.640 119.570 118.700 0.385 0.000 2.166 252 N HA -0.183 4.557 4.740 -0.000 0.000 0.186 252 N C 1.530 177.207 175.510 0.279 0.000 1.019 252 N CA 1.585 54.868 53.050 0.389 0.000 0.856 252 N CB -0.096 38.533 38.487 0.236 0.000 0.993 252 N HN 0.305 nan 8.380 nan 0.000 0.426 253 K N -1.077 119.422 120.400 0.164 0.000 2.026 253 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 253 K C 1.306 177.781 176.600 -0.207 0.000 1.048 253 K CA 1.554 57.773 56.287 -0.114 0.000 0.929 253 K CB -0.249 32.071 32.500 -0.301 0.000 0.713 253 K HN 0.309 nan 8.250 nan 0.000 0.439 254 W N -1.335 120.134 121.300 0.282 0.000 3.114 254 W HA 0.127 4.787 4.660 -0.000 0.000 0.279 254 W C 1.750 178.275 176.519 0.011 0.000 1.277 254 W CA -0.809 56.617 57.345 0.136 0.000 1.630 254 W CB 0.212 29.731 29.460 0.098 0.000 1.087 254 W HN 0.166 nan 8.180 nan 0.000 0.637 255 W N -2.043 119.294 121.300 0.062 0.000 2.846 255 W HA 0.002 4.662 4.660 -0.000 0.000 0.273 255 W C 1.472 177.807 176.519 -0.307 0.000 1.081 255 W CA 0.708 57.914 57.345 -0.232 0.000 1.692 255 W CB -0.808 28.186 29.460 -0.777 0.000 1.106 255 W HN -0.163 nan 8.180 nan 0.000 0.577 256 Y N 0.595 121.108 120.300 0.355 0.000 2.479 256 Y HA -0.007 4.543 4.550 -0.000 0.000 0.283 256 Y C 1.914 177.882 175.900 0.114 0.000 1.109 256 Y CA 0.521 58.742 58.100 0.202 0.000 1.239 256 Y CB -0.875 37.685 38.460 0.167 0.000 1.108 256 Y HN -0.198 nan 8.280 nan 0.000 0.548 257 D N 0.467 120.990 120.400 0.205 0.000 2.310 257 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 257 D C 2.043 178.372 176.300 0.048 0.000 0.965 257 D CA 1.437 55.491 54.000 0.090 0.000 0.879 257 D CB -0.032 40.779 40.800 0.019 0.000 0.921 257 D HN 0.461 nan 8.370 nan 0.000 0.510 258 K N 0.926 121.361 120.400 0.057 0.000 2.361 258 K HA 0.285 4.605 4.320 -0.000 0.000 0.194 258 K C 1.296 177.913 176.600 0.028 0.000 1.032 258 K CA 0.452 56.762 56.287 0.038 0.000 1.048 258 K CB -0.606 31.938 32.500 0.073 0.000 0.842 258 K HN 0.205 nan 8.250 nan 0.000 0.526 259 G N 1.030 109.860 108.800 0.050 0.000 2.187 259 G HA2 0.087 4.047 3.960 -0.000 0.000 0.239 259 G HA3 0.087 4.047 3.960 -0.000 0.000 0.239 259 G C 0.259 175.168 174.900 0.015 0.000 1.200 259 G CA 0.165 45.287 45.100 0.036 0.000 0.888 259 G HN 0.618 nan 8.290 nan 0.000 0.482 260 E N 0.823 121.015 120.200 -0.013 0.000 2.511 260 E HA 0.051 4.401 4.350 -0.000 0.000 0.209 260 E C 0.980 177.577 176.600 -0.004 0.000 0.986 260 E CA -0.095 56.298 56.400 -0.012 0.000 0.974 260 E CB 0.653 30.334 29.700 -0.032 0.000 1.030 260 E HN 0.487 nan 8.360 nan 0.000 0.490 261 c N 0.629 119.230 118.600 0.002 0.000 2.778 261 c HA 0.330 4.900 4.570 -0.000 0.000 0.294 261 c C 1.581 175.684 174.090 0.022 0.000 1.331 261 c CA 0.120 56.454 56.329 0.009 0.000 1.741 261 c CB -0.698 41.815 42.510 0.005 0.000 2.106 261 c HN 0.641 nan 8.230 nan 0.000 0.603 262 G N 1.069 109.885 108.800 0.027 0.000 2.180 262 G HA2 0.104 4.064 3.960 -0.000 0.000 0.263 262 G HA3 0.104 4.064 3.960 -0.000 0.000 0.263 262 G C 0.094 175.015 174.900 0.036 0.000 0.989 262 G CA 0.591 45.709 45.100 0.030 0.000 0.692 262 G HN 1.414 nan 8.290 nan 0.000 0.526 263 A N 0.000 122.849 122.820 0.048 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 nan 52.037 nan 0.000 0.836 263 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486