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 1qfy_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVTTEAPAKV VKHSKKQDEN IVVNKFKPKE PYVGRCLLNT KITGDDAPGE DATA SEQUENCE TWHMVFSTEG EVPYREGQSI GIVPDGIDKN GKPHKLRLYS IASSAIGDFG DATA SEQUENCE DSKTVSLCVK RLVYTNDAGE VVKGVCSNFL CDLKPGSEVK ITGPVGKEML DATA SEQUENCE MPKDPNATVI MLGTGTGIAP FRSFLWKMFF EKHEDYQFNG LAWLFLGVPT DATA SEQUENCE SSSLLYKEEF EKMKEKAPEN FRLDFAVSRE QVNDKGEKMY IQTRMAQYAE DATA SEQUENCE ELWELLKKDN TFVYMCGLKG MEKGIDDIMV SLAAKDGIDW IEYKRTLKKA DATA SEQUENCE EQWNVEVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 0.848 120.763 119.914 0.002 0.000 3.477 2 V HA 0.144 3.955 4.120 -0.514 0.000 0.297 2 V C 0.400 176.495 176.094 0.002 0.000 1.433 2 V CA 1.447 63.748 62.300 0.001 0.000 1.052 2 V CB 1.072 32.896 31.823 0.001 0.000 0.895 2 V HN 0.751 nan 8.190 nan 0.000 0.438 3 T N -2.961 111.595 114.554 0.002 0.000 2.907 3 T HA 0.702 4.743 4.350 -0.514 0.000 0.290 3 T C -0.432 174.269 174.700 0.002 0.000 1.066 3 T CA -0.565 61.536 62.100 0.002 0.000 1.012 3 T CB 2.496 71.365 68.868 0.002 0.000 1.184 3 T HN 0.021 nan 8.240 nan 0.000 0.522 4 T N 0.106 114.662 114.554 0.003 0.000 3.087 4 T HA 0.377 4.418 4.350 -0.514 0.000 0.351 4 T C -1.993 172.709 174.700 0.003 0.000 1.520 4 T CA -0.564 61.537 62.100 0.003 0.000 1.111 4 T CB 1.815 70.684 68.868 0.003 0.000 1.353 4 T HN 1.020 nan 8.240 nan 0.000 0.481 5 E N 3.453 123.655 120.200 0.004 0.000 1.986 5 E HA 0.660 4.701 4.350 -0.514 0.000 0.264 5 E C 0.226 176.828 176.600 0.005 0.000 1.023 5 E CA -0.615 55.788 56.400 0.004 0.000 0.834 5 E CB 0.376 30.079 29.700 0.005 0.000 1.111 5 E HN 0.805 nan 8.360 nan 0.000 0.417 6 A N 5.453 128.276 122.820 0.004 0.000 2.548 6 A HA 0.193 4.204 4.320 -0.514 0.000 0.247 6 A C -1.860 175.727 177.584 0.005 0.000 1.067 6 A CA -0.930 51.110 52.037 0.004 0.000 0.757 6 A CB -0.400 18.603 19.000 0.004 0.000 0.996 6 A HN 0.642 nan 8.150 nan 0.000 0.504 7 P HA 0.191 nan 4.420 nan 0.000 0.263 7 P C -0.000 177.304 177.300 0.007 0.000 1.175 7 P CA 0.708 63.812 63.100 0.006 0.000 0.761 7 P CB 0.496 32.199 31.700 0.006 0.000 0.794 8 A N 3.436 126.261 122.820 0.009 0.000 2.440 8 A HA 0.177 4.188 4.320 -0.514 0.000 0.251 8 A C 0.471 178.062 177.584 0.011 0.000 1.089 8 A CA -0.316 51.727 52.037 0.011 0.000 0.779 8 A CB -0.057 18.951 19.000 0.013 0.000 1.022 8 A HN 0.545 nan 8.150 nan 0.000 0.492 9 K N 2.605 123.012 120.400 0.012 0.000 2.350 9 K HA 0.307 4.318 4.320 -0.514 0.000 0.279 9 K C -0.265 176.344 176.600 0.016 0.000 1.027 9 K CA -0.395 55.900 56.287 0.012 0.000 0.969 9 K CB 0.734 33.241 32.500 0.011 0.000 0.954 9 K HN 0.479 nan 8.250 nan 0.000 0.474 10 V N 5.569 125.492 119.914 0.016 0.000 2.585 10 V HA 0.117 3.928 4.120 -0.514 0.000 0.296 10 V C -0.689 175.420 176.094 0.024 0.000 1.035 10 V CA 0.141 62.453 62.300 0.019 0.000 1.084 10 V CB 1.073 32.906 31.823 0.016 0.000 0.953 10 V HN 0.575 nan 8.190 nan 0.000 0.483 11 V N 7.414 127.347 119.914 0.032 0.000 2.709 11 V HA 0.494 4.306 4.120 -0.514 0.000 0.308 11 V C -0.101 176.028 176.094 0.058 0.000 1.062 11 V CA -1.107 61.217 62.300 0.040 0.000 0.901 11 V CB 2.040 33.885 31.823 0.036 0.000 1.003 11 V HN 1.023 nan 8.190 nan 0.000 0.425 12 K N 5.458 125.893 120.400 0.057 0.000 2.401 12 K HA 0.158 4.170 4.320 -0.514 0.000 0.278 12 K C 0.030 176.699 176.600 0.115 0.000 1.018 12 K CA -0.133 56.202 56.287 0.081 0.000 0.981 12 K CB 0.288 32.826 32.500 0.063 0.000 0.933 12 K HN 0.923 nan 8.250 nan 0.000 0.477 13 H N 2.017 121.104 119.070 0.028 0.000 2.582 13 H HA 0.138 4.386 4.556 -0.513 0.000 0.345 13 H C -1.187 174.167 175.328 0.043 0.000 1.104 13 H CA 0.135 56.202 56.048 0.033 0.000 1.390 13 H CB 1.359 31.142 29.762 0.034 0.000 1.461 13 H HN 0.555 nan 8.280 nan 0.000 0.551 14 S N 3.118 118.600 115.700 -0.363 0.000 2.538 14 S HA 0.247 4.409 4.470 -0.514 0.000 0.288 14 S C 0.248 174.705 174.600 -0.239 0.000 1.108 14 S CA -0.857 57.231 58.200 -0.185 0.000 0.971 14 S CB 1.266 64.417 63.200 -0.080 0.000 1.041 14 S HN 0.796 nan 8.310 nan 0.000 0.483 15 K N 1.822 122.199 120.400 -0.039 0.000 2.426 15 K HA 0.172 4.184 4.320 -0.514 0.000 0.193 15 K C 0.059 176.633 176.600 -0.042 0.000 1.028 15 K CA 0.407 56.715 56.287 0.035 0.000 1.047 15 K CB 0.179 32.848 32.500 0.282 0.000 0.821 15 K HN 0.348 nan 8.250 nan 0.000 0.513 16 K N 1.166 121.535 120.400 -0.051 0.000 2.095 16 K HA 0.163 4.175 4.320 -0.514 0.000 0.252 16 K C -0.326 176.214 176.600 -0.100 0.000 0.977 16 K CA -0.372 55.862 56.287 -0.087 0.000 0.900 16 K CB 1.095 33.586 32.500 -0.016 0.000 1.060 16 K HN -0.037 nan 8.250 nan 0.000 0.449 17 Q N 2.441 122.157 119.800 -0.140 0.000 2.780 17 Q HA -0.033 3.998 4.340 -0.514 0.000 0.234 17 Q C -0.471 175.472 176.000 -0.096 0.000 1.355 17 Q CA 0.116 55.834 55.803 -0.141 0.000 0.919 17 Q CB -0.199 28.402 28.738 -0.229 0.000 1.645 17 Q HN 0.507 nan 8.270 nan 0.000 0.568 18 D N -0.832 119.528 120.400 -0.067 0.000 2.433 18 D HA -0.023 4.308 4.640 -0.514 0.000 0.211 18 D C 0.035 176.313 176.300 -0.037 0.000 1.114 18 D CA -0.261 53.714 54.000 -0.042 0.000 0.837 18 D CB 0.327 41.110 40.800 -0.028 0.000 0.984 18 D HN 0.128 nan 8.370 nan 0.000 0.505 19 E N 1.579 121.753 120.200 -0.044 0.000 2.328 19 E HA 0.129 4.171 4.350 -0.514 0.000 0.265 19 E C -0.009 176.574 176.600 -0.029 0.000 1.057 19 E CA 0.169 56.549 56.400 -0.033 0.000 0.916 19 E CB -0.282 29.399 29.700 -0.031 0.000 0.993 19 E HN 0.032 nan 8.360 nan 0.000 0.446 20 N N 2.571 121.258 118.700 -0.021 0.000 2.818 20 N HA -0.249 4.183 4.740 -0.514 0.000 0.250 20 N C -0.130 175.368 175.510 -0.019 0.000 1.108 20 N CA 0.551 53.590 53.050 -0.019 0.000 0.745 20 N CB -1.851 36.623 38.487 -0.021 0.000 1.104 20 N HN 0.604 nan 8.380 nan 0.000 0.557 21 I N 0.631 121.191 120.570 -0.016 0.000 2.813 21 I HA 0.019 3.881 4.170 -0.514 0.000 0.287 21 I C 0.065 176.181 176.117 -0.002 0.000 1.196 21 I CA 0.046 61.341 61.300 -0.009 0.000 1.421 21 I CB 0.588 38.587 38.000 -0.003 0.000 1.365 21 I HN -0.127 nan 8.210 nan 0.000 0.591 22 V N 7.805 127.724 119.914 0.008 0.000 2.483 22 V HA 0.449 4.260 4.120 -0.514 0.000 0.297 22 V C -0.423 175.689 176.094 0.031 0.000 1.027 22 V CA -0.533 61.774 62.300 0.012 0.000 0.855 22 V CB 1.546 33.373 31.823 0.007 0.000 0.995 22 V HN 0.587 nan 8.190 nan 0.000 0.424 23 V N 1.141 121.069 119.914 0.023 0.000 2.789 23 V HA 0.666 4.478 4.120 -0.514 0.000 0.311 23 V C -0.192 175.916 176.094 0.024 0.000 1.073 23 V CA -1.003 61.318 62.300 0.036 0.000 0.921 23 V CB 1.474 33.316 31.823 0.033 0.000 1.009 23 V HN 0.930 nan 8.190 nan 0.000 0.426 24 N N 1.018 119.743 118.700 0.042 0.000 2.756 24 N HA -0.211 4.221 4.740 -0.514 0.000 0.248 24 N C 0.803 176.306 175.510 -0.011 0.000 1.062 24 N CA 0.934 54.005 53.050 0.034 0.000 0.696 24 N CB -0.922 37.578 38.487 0.023 0.000 0.946 24 N HN 0.932 nan 8.380 nan 0.000 0.548 25 K N -0.147 120.230 120.400 -0.038 0.000 2.062 25 K HA 0.029 4.041 4.320 -0.514 0.000 0.205 25 K C -0.287 176.073 176.600 -0.400 0.000 1.051 25 K CA 0.980 57.123 56.287 -0.240 0.000 0.941 25 K CB 0.186 32.499 32.500 -0.312 0.000 0.719 25 K HN 0.218 nan 8.250 nan 0.000 0.440 26 F N 1.421 121.403 119.950 0.053 0.000 2.458 26 F HA 0.347 4.565 4.527 -0.516 0.000 0.336 26 F C -0.200 175.632 175.800 0.053 0.000 1.114 26 F CA -0.983 57.057 58.000 0.067 0.000 0.987 26 F CB 1.694 40.757 39.000 0.105 0.000 1.130 26 F HN -0.294 nan 8.300 nan 0.000 0.458 27 K N 4.256 124.776 120.400 0.201 0.000 2.123 27 K HA 0.392 4.403 4.320 -0.514 0.000 0.248 27 K C -1.826 174.847 176.600 0.122 0.000 0.969 27 K CA -1.922 54.440 56.287 0.124 0.000 0.882 27 K CB 0.784 33.326 32.500 0.071 0.000 1.080 27 K HN 0.149 nan 8.250 nan 0.000 0.441 28 P HA -0.212 nan 4.420 nan 0.000 0.223 28 P C 0.034 177.360 177.300 0.043 0.000 1.144 28 P CA 1.235 64.371 63.100 0.059 0.000 0.783 28 P CB 0.309 32.035 31.700 0.042 0.000 0.771 29 K N 1.090 121.518 120.400 0.046 0.000 2.057 29 K HA -0.102 3.910 4.320 -0.514 0.000 0.206 29 K C 1.131 177.754 176.600 0.038 0.000 1.050 29 K CA 1.203 57.510 56.287 0.032 0.000 0.935 29 K CB -0.610 31.908 32.500 0.030 0.000 0.715 29 K HN 0.475 nan 8.250 nan 0.000 0.439 30 E N 1.726 121.968 120.200 0.070 0.000 3.352 30 E HA 0.262 4.304 4.350 -0.514 0.000 0.254 30 E C -2.674 174.018 176.600 0.154 0.000 1.229 30 E CA -1.804 54.648 56.400 0.086 0.000 0.949 30 E CB 1.041 30.794 29.700 0.089 0.000 1.373 30 E HN 0.001 nan 8.360 nan 0.000 0.392 31 P HA -0.043 nan 4.420 nan 0.000 0.272 31 P C -0.671 176.596 177.300 -0.055 0.000 1.223 31 P CA -0.310 62.836 63.100 0.076 0.000 0.784 31 P CB 0.671 32.378 31.700 0.012 0.000 0.923 32 Y N 2.132 122.174 120.300 -0.430 0.000 2.442 32 Y HA 0.213 4.454 4.550 -0.514 0.000 0.330 32 Y C -0.401 175.295 175.900 -0.339 0.000 1.129 32 Y CA -0.056 57.640 58.100 -0.674 0.000 1.365 32 Y CB 0.488 38.050 38.460 -1.498 0.000 1.233 32 Y HN 0.045 nan 8.280 nan 0.000 0.529 33 V N 7.881 127.152 119.914 -1.071 0.000 2.333 33 V HA 0.504 4.315 4.120 -0.514 0.000 0.274 33 V C 0.632 176.270 176.094 -0.760 0.000 1.028 33 V CA 0.003 61.894 62.300 -0.681 0.000 0.851 33 V CB 0.379 31.952 31.823 -0.416 0.000 1.000 33 V HN 1.021 nan 8.190 nan 0.000 0.456 34 G N 4.860 113.448 108.800 -0.354 0.000 2.705 34 G HA2 0.738 4.389 3.960 -0.514 0.000 0.299 34 G HA3 0.738 4.389 3.960 -0.514 0.000 0.299 34 G C -0.669 174.149 174.900 -0.136 0.000 1.315 34 G CA -0.859 44.189 45.100 -0.087 0.000 1.045 34 G HN 0.547 nan 8.290 nan 0.000 0.517 35 R N -1.713 118.757 120.500 -0.051 0.000 2.744 35 R HA 0.402 4.433 4.340 -0.514 0.000 0.279 35 R C -1.203 175.119 176.300 0.036 0.000 0.977 35 R CA -0.612 55.455 56.100 -0.056 0.000 0.906 35 R CB 2.131 32.413 30.300 -0.030 0.000 1.197 35 R HN 0.554 nan 8.270 nan 0.000 0.463 36 C N 3.993 123.313 119.300 0.034 0.000 2.499 36 C HA 0.285 4.436 4.460 -0.514 0.000 0.386 36 C C 1.517 176.586 174.990 0.133 0.000 1.293 36 C CA -0.317 58.819 59.018 0.196 0.000 1.884 36 C CB -0.911 26.899 27.740 0.116 0.000 2.509 36 C HN 0.837 nan 8.230 nan 0.000 0.566 37 L N 4.759 126.078 121.223 0.160 0.000 2.316 37 L HA 0.294 4.326 4.340 -0.514 0.000 0.207 37 L C 0.205 177.158 176.870 0.138 0.000 1.070 37 L CA 0.396 55.307 54.840 0.119 0.000 0.820 37 L CB -0.353 41.773 42.059 0.112 0.000 0.992 37 L HN 0.743 nan 8.230 nan 0.000 0.466 38 L N -4.265 117.045 121.223 0.144 0.000 2.622 38 L HA 0.664 4.696 4.340 -0.514 0.000 0.258 38 L C -1.231 175.710 176.870 0.117 0.000 0.996 38 L CA -0.714 54.206 54.840 0.132 0.000 0.858 38 L CB 1.720 43.868 42.059 0.149 0.000 1.449 38 L HN -0.241 nan 8.230 nan 0.000 0.411 39 N N 0.021 118.810 118.700 0.149 0.000 2.655 39 N HA 0.602 5.033 4.740 -0.514 0.000 0.277 39 N C -1.820 173.899 175.510 0.347 0.000 1.177 39 N CA -0.022 53.153 53.050 0.209 0.000 0.882 39 N CB 1.948 40.520 38.487 0.142 0.000 1.481 39 N HN 0.958 nan 8.380 nan 0.000 0.547 40 T N 0.498 115.232 114.554 0.300 0.000 2.863 40 T HA 0.411 4.453 4.350 -0.514 0.000 0.285 40 T C -0.062 174.496 174.700 -0.238 0.000 1.009 40 T CA -0.794 61.356 62.100 0.084 0.000 0.989 40 T CB 2.124 70.997 68.868 0.008 0.000 1.004 40 T HN 0.299 nan 8.240 nan 0.000 0.455 41 K N 2.422 122.286 120.400 -0.893 0.000 2.297 41 K HA 0.322 4.334 4.320 -0.514 0.000 0.286 41 K C 0.946 177.198 176.600 -0.581 0.000 1.053 41 K CA -0.554 54.960 56.287 -1.287 0.000 0.940 41 K CB 0.249 31.771 32.500 -1.631 0.000 1.019 41 K HN 0.757 nan 8.250 nan 0.000 0.475 42 I N 0.404 120.711 120.570 -0.438 0.000 3.956 42 I HA 0.084 3.946 4.170 -0.514 0.000 0.333 42 I C 0.293 176.242 176.117 -0.281 0.000 1.302 42 I CA -0.518 60.592 61.300 -0.318 0.000 1.122 42 I CB 0.291 38.086 38.000 -0.342 0.000 1.013 42 I HN 0.331 nan 8.210 nan 0.000 0.405 43 T N -0.587 113.798 114.554 -0.281 0.000 2.929 43 T HA 0.673 4.714 4.350 -0.514 0.000 0.284 43 T C 0.568 175.161 174.700 -0.177 0.000 1.014 43 T CA -0.350 61.631 62.100 -0.198 0.000 1.051 43 T CB 1.722 70.499 68.868 -0.151 0.000 1.028 43 T HN 0.212 nan 8.240 nan 0.000 0.485 44 G N 0.639 109.363 108.800 -0.127 0.000 2.544 44 G HA2 0.252 3.903 3.960 -0.514 0.000 0.242 44 G HA3 0.252 3.903 3.960 -0.514 0.000 0.242 44 G C 0.401 175.250 174.900 -0.086 0.000 1.247 44 G CA -0.644 44.394 45.100 -0.103 0.000 0.840 44 G HN 0.766 nan 8.290 nan 0.000 0.578 45 D N 0.360 120.716 120.400 -0.074 0.000 2.311 45 D HA -0.110 4.221 4.640 -0.514 0.000 0.212 45 D C 1.822 178.104 176.300 -0.030 0.000 0.972 45 D CA 1.286 55.256 54.000 -0.050 0.000 0.887 45 D CB 0.195 40.972 40.800 -0.039 0.000 0.915 45 D HN 0.607 nan 8.370 nan 0.000 0.497 46 D N 0.336 120.716 120.400 -0.033 0.000 2.333 46 D HA 0.038 4.370 4.640 -0.514 0.000 0.208 46 D C 0.995 177.284 176.300 -0.018 0.000 0.984 46 D CA 0.038 54.024 54.000 -0.022 0.000 0.873 46 D CB -0.343 40.442 40.800 -0.025 0.000 0.935 46 D HN 0.035 nan 8.370 nan 0.000 0.521 47 A N 2.590 125.394 122.820 -0.026 0.000 2.466 47 A HA 0.211 4.222 4.320 -0.514 0.000 0.238 47 A C -0.815 176.770 177.584 0.003 0.000 1.074 47 A CA -0.733 51.294 52.037 -0.017 0.000 0.774 47 A CB 0.262 19.243 19.000 -0.031 0.000 1.015 47 A HN -0.008 nan 8.150 nan 0.000 0.498 48 P HA -0.026 nan 4.420 nan 0.000 0.217 48 P C 0.791 178.116 177.300 0.041 0.000 1.150 48 P CA 1.870 64.988 63.100 0.029 0.000 0.832 48 P CB 0.077 31.798 31.700 0.035 0.000 0.787 49 G N -0.896 107.931 108.800 0.044 0.000 2.818 49 G HA2 0.486 4.137 3.960 -0.514 0.000 0.286 49 G HA3 0.486 4.137 3.960 -0.514 0.000 0.286 49 G C -1.471 173.466 174.900 0.061 0.000 1.364 49 G CA -0.574 44.566 45.100 0.065 0.000 0.938 49 G HN -0.054 nan 8.290 nan 0.000 0.490 50 E N -0.289 119.977 120.200 0.110 0.000 2.183 50 E HA 0.545 4.587 4.350 -0.514 0.000 0.271 50 E C -1.085 175.623 176.600 0.180 0.000 0.919 50 E CA -0.553 55.920 56.400 0.122 0.000 0.781 50 E CB 2.213 32.085 29.700 0.286 0.000 1.140 50 E HN 0.237 nan 8.360 nan 0.000 0.402 51 T N 2.165 116.753 114.554 0.057 0.000 2.848 51 T HA 0.393 4.434 4.350 -0.514 0.000 0.285 51 T C -1.291 173.415 174.700 0.011 0.000 0.995 51 T CA -0.726 61.439 62.100 0.107 0.000 0.970 51 T CB 0.531 69.412 68.868 0.022 0.000 0.976 51 T HN 0.298 nan 8.240 nan 0.000 0.441 52 W N 1.503 122.788 121.300 -0.025 0.000 2.666 52 W HA 0.508 4.855 4.660 -0.522 0.000 0.334 52 W C -0.000 176.518 176.519 -0.001 0.000 1.051 52 W CA -0.829 56.502 57.345 -0.022 0.000 1.224 52 W CB 0.801 30.236 29.460 -0.042 0.000 1.405 52 W HN 0.673 nan 8.180 nan 0.000 0.513 53 H N 4.155 123.299 119.070 0.123 0.000 2.488 53 H HA 0.658 4.901 4.556 -0.522 0.000 0.322 53 H C -0.207 175.150 175.328 0.048 0.000 1.078 53 H CA -0.560 55.537 56.048 0.083 0.000 1.260 53 H CB 0.759 30.584 29.762 0.106 0.000 1.425 53 H HN 0.423 nan 8.280 nan 0.000 0.471 54 M N 3.435 122.760 119.600 -0.457 0.000 2.501 54 M HA 0.606 4.778 4.480 -0.514 0.000 0.293 54 M C -1.884 174.003 176.300 -0.688 0.000 1.192 54 M CA -1.250 53.813 55.300 -0.395 0.000 0.886 54 M CB 2.315 34.731 32.600 -0.307 0.000 1.710 54 M HN 0.257 nan 8.290 nan 0.000 0.457 55 V N 2.856 122.514 119.914 -0.426 0.000 2.540 55 V HA 0.655 4.467 4.120 -0.514 0.000 0.302 55 V C -1.269 174.739 176.094 -0.143 0.000 1.035 55 V CA -0.379 61.723 62.300 -0.330 0.000 0.873 55 V CB 1.758 33.609 31.823 0.047 0.000 0.992 55 V HN 0.735 nan 8.190 nan 0.000 0.428 56 F N 1.450 121.389 119.950 -0.017 0.000 2.546 56 F HA 0.632 4.853 4.527 -0.511 0.000 0.320 56 F C 0.660 176.459 175.800 -0.001 0.000 1.076 56 F CA -1.354 56.638 58.000 -0.014 0.000 0.928 56 F CB 1.924 40.913 39.000 -0.018 0.000 1.189 56 F HN 0.504 nan 8.300 nan 0.000 0.465 57 S N -0.811 115.002 115.700 0.190 0.000 2.565 57 S HA 0.436 4.598 4.470 -0.514 0.000 0.276 57 S C 0.523 175.224 174.600 0.168 0.000 1.326 57 S CA 0.181 58.438 58.200 0.094 0.000 1.045 57 S CB 1.081 64.305 63.200 0.040 0.000 0.918 57 S HN 0.850 nan 8.310 nan 0.000 0.505 58 T N -2.537 112.074 114.554 0.095 0.000 3.016 58 T HA 0.250 4.291 4.350 -0.514 0.000 0.271 58 T C 0.557 175.230 174.700 -0.045 0.000 0.968 58 T CA 0.283 62.367 62.100 -0.027 0.000 0.891 58 T CB -0.759 68.032 68.868 -0.128 0.000 1.149 58 T HN 1.044 nan 8.240 nan 0.000 0.524 59 E N 1.320 121.542 120.200 0.037 0.000 2.494 59 E HA -0.276 3.765 4.350 -0.514 0.000 0.249 59 E C 1.197 177.798 176.600 0.001 0.000 1.184 59 E CA 0.822 57.242 56.400 0.035 0.000 0.727 59 E CB -2.441 27.314 29.700 0.091 0.000 1.281 59 E HN 1.382 nan 8.360 nan 0.000 0.405 60 G N 0.001 108.782 108.800 -0.031 0.000 2.162 60 G HA2 -0.372 3.279 3.960 -0.514 0.000 0.260 60 G HA3 -0.372 3.279 3.960 -0.514 0.000 0.260 60 G C 0.637 175.508 174.900 -0.049 0.000 0.976 60 G CA 0.489 45.567 45.100 -0.036 0.000 0.655 60 G HN 0.436 nan 8.290 nan 0.000 0.533 61 E N -0.553 119.577 120.200 -0.116 0.000 2.358 61 E HA 0.078 4.119 4.350 -0.514 0.000 0.195 61 E C 1.038 177.644 176.600 0.011 0.000 1.010 61 E CA 0.845 57.198 56.400 -0.078 0.000 0.856 61 E CB 0.269 29.864 29.700 -0.175 0.000 0.795 61 E HN 0.444 nan 8.360 nan 0.000 0.504 62 V N 4.620 124.495 119.914 -0.065 0.000 2.277 62 V HA 0.136 3.947 4.120 -0.514 0.000 0.269 62 V C -2.095 174.071 176.094 0.120 0.000 1.036 62 V CA -1.351 61.013 62.300 0.105 0.000 0.821 62 V CB 1.168 33.024 31.823 0.056 0.000 1.052 62 V HN -0.016 nan 8.190 nan 0.000 0.462 63 P HA 0.100 nan 4.420 nan 0.000 0.231 63 P C -0.521 176.789 177.300 0.018 0.000 1.756 63 P CA -0.066 63.030 63.100 -0.007 0.000 0.990 63 P CB -0.535 31.162 31.700 -0.006 0.000 1.973 64 Y N 0.994 121.299 120.300 0.009 0.000 2.374 64 Y HA 0.622 4.865 4.550 -0.511 0.000 0.322 64 Y C 0.474 176.372 175.900 -0.003 0.000 1.275 64 Y CA -1.353 56.752 58.100 0.008 0.000 1.307 64 Y CB 0.981 39.449 38.460 0.013 0.000 1.282 64 Y HN 0.142 nan 8.280 nan 0.000 0.509 65 R N -0.302 120.293 120.500 0.158 0.000 2.855 65 R HA 0.513 4.545 4.340 -0.514 0.000 0.266 65 R C -1.316 175.097 176.300 0.187 0.000 1.034 65 R CA -1.189 54.942 56.100 0.051 0.000 0.944 65 R CB 0.897 31.179 30.300 -0.031 0.000 1.219 65 R HN 0.551 nan 8.270 nan 0.000 0.474 66 E N 0.204 120.463 120.200 0.099 0.000 2.529 66 E HA 0.192 4.233 4.350 -0.514 0.000 0.259 66 E C 0.902 177.647 176.600 0.242 0.000 0.966 66 E CA 2.066 58.569 56.400 0.172 0.000 0.937 66 E CB 0.298 30.040 29.700 0.070 0.000 0.923 66 E HN 0.878 nan 8.360 nan 0.000 0.468 67 G N 2.286 111.243 108.800 0.262 0.000 2.213 67 G HA2 -0.290 3.362 3.960 -0.514 0.000 0.236 67 G HA3 -0.290 3.362 3.960 -0.514 0.000 0.236 67 G C 0.235 175.189 174.900 0.089 0.000 0.991 67 G CA -0.006 45.214 45.100 0.199 0.000 0.629 67 G HN 0.457 nan 8.290 nan 0.000 0.517 68 Q N 0.196 120.049 119.800 0.089 0.000 2.185 68 Q HA 0.709 4.740 4.340 -0.514 0.000 0.225 68 Q C -0.177 175.828 176.000 0.007 0.000 0.983 68 Q CA -0.056 55.785 55.803 0.063 0.000 0.950 68 Q CB 1.389 30.189 28.738 0.105 0.000 1.176 68 Q HN 0.287 nan 8.270 nan 0.000 0.510 69 S N 0.150 115.856 115.700 0.010 0.000 2.638 69 S HA 0.734 4.896 4.470 -0.514 0.000 0.302 69 S C -0.586 174.023 174.600 0.015 0.000 1.096 69 S CA -0.762 57.435 58.200 -0.005 0.000 0.953 69 S CB 1.070 64.269 63.200 -0.002 0.000 1.107 69 S HN 0.537 nan 8.310 nan 0.000 0.503 70 I N -1.550 119.040 120.570 0.033 0.000 2.828 70 I HA 0.935 4.796 4.170 -0.514 0.000 0.302 70 I C 0.039 176.228 176.117 0.121 0.000 1.101 70 I CA -1.079 60.263 61.300 0.071 0.000 1.031 70 I CB 1.768 39.801 38.000 0.055 0.000 1.231 70 I HN 0.665 nan 8.210 nan 0.000 0.427 71 G N 4.444 113.317 108.800 0.122 0.000 2.434 71 G HA2 0.714 4.366 3.960 -0.514 0.000 0.330 71 G HA3 0.714 4.366 3.960 -0.514 0.000 0.330 71 G C -0.773 174.229 174.900 0.170 0.000 1.155 71 G CA -0.632 44.549 45.100 0.135 0.000 0.917 71 G HN 0.467 nan 8.290 nan 0.000 0.493 72 I N 1.022 121.718 120.570 0.211 0.000 2.498 72 I HA 0.243 4.104 4.170 -0.514 0.000 0.290 72 I C -0.521 175.661 176.117 0.107 0.000 1.032 72 I CA -0.774 60.631 61.300 0.176 0.000 1.073 72 I CB 1.892 40.041 38.000 0.249 0.000 1.251 72 I HN 0.072 nan 8.210 nan 0.000 0.426 73 V N 8.275 128.206 119.914 0.027 0.000 2.304 73 V HA 0.259 4.071 4.120 -0.514 0.000 0.269 73 V C -1.938 174.055 176.094 -0.169 0.000 1.036 73 V CA -1.469 60.813 62.300 -0.030 0.000 0.840 73 V CB 1.196 33.001 31.823 -0.030 0.000 1.036 73 V HN 0.553 nan 8.190 nan 0.000 0.466 74 P HA 0.158 nan 4.420 nan 0.000 0.271 74 P C -0.499 176.354 177.300 -0.745 0.000 1.216 74 P CA -0.342 62.263 63.100 -0.825 0.000 0.776 74 P CB 0.933 32.313 31.700 -0.532 0.000 0.881 75 D N 0.851 120.499 120.400 -1.254 0.000 2.400 75 D HA 0.390 4.721 4.640 -0.514 0.000 0.238 75 D C 1.256 177.446 176.300 -0.183 0.000 1.157 75 D CA 1.429 55.124 54.000 -0.509 0.000 0.889 75 D CB 0.148 40.758 40.800 -0.318 0.000 1.199 75 D HN 0.729 nan 8.370 nan 0.000 0.436 76 G N -0.396 108.356 108.800 -0.079 0.000 2.422 76 G HA2 0.095 3.747 3.960 -0.514 0.000 0.607 76 G HA3 0.095 3.747 3.960 -0.514 0.000 0.607 76 G C -0.970 173.784 174.900 -0.245 0.000 1.270 76 G CA -0.353 44.727 45.100 -0.033 0.000 0.992 76 G HN 0.715 nan 8.290 nan 0.000 0.499 77 I N -1.909 118.471 120.570 -0.317 0.000 2.865 77 I HA 0.718 4.580 4.170 -0.514 0.000 0.302 77 I C -0.228 175.625 176.117 -0.440 0.000 1.140 77 I CA -1.140 59.882 61.300 -0.464 0.000 1.021 77 I CB 2.264 40.138 38.000 -0.209 0.000 1.233 77 I HN 0.785 nan 8.210 nan 0.000 0.427 78 D N 3.428 123.589 120.400 -0.399 0.000 2.440 78 D HA 0.126 4.457 4.640 -0.514 0.000 0.269 78 D C 1.036 177.307 176.300 -0.047 0.000 1.249 78 D CA -0.478 53.460 54.000 -0.103 0.000 1.055 78 D CB 0.553 41.335 40.800 -0.030 0.000 1.104 78 D HN 0.779 nan 8.370 nan 0.000 0.561 79 K N -0.530 119.869 120.400 -0.001 0.000 2.211 79 K HA -0.201 3.810 4.320 -0.514 0.000 0.204 79 K C 0.452 177.041 176.600 -0.018 0.000 1.047 79 K CA 1.472 57.757 56.287 -0.003 0.000 0.935 79 K CB -0.700 31.806 32.500 0.010 0.000 0.728 79 K HN 0.378 nan 8.250 nan 0.000 0.452 80 N N 0.317 119.001 118.700 -0.027 0.000 2.276 80 N HA 0.130 4.561 4.740 -0.514 0.000 0.212 80 N C 0.167 175.650 175.510 -0.045 0.000 1.127 80 N CA 0.221 53.253 53.050 -0.030 0.000 0.834 80 N CB 1.111 39.584 38.487 -0.024 0.000 1.014 80 N HN 0.459 nan 8.380 nan 0.000 0.491 81 G N 0.844 109.607 108.800 -0.061 0.000 2.155 81 G HA2 -0.336 3.316 3.960 -0.514 0.000 0.257 81 G HA3 -0.336 3.316 3.960 -0.514 0.000 0.257 81 G C -0.043 174.800 174.900 -0.095 0.000 0.983 81 G CA 0.245 45.301 45.100 -0.073 0.000 0.676 81 G HN 0.308 nan 8.290 nan 0.000 0.528 82 K N 0.563 120.895 120.400 -0.113 0.000 2.123 82 K HA 0.492 4.503 4.320 -0.514 0.000 0.259 82 K C -2.454 174.021 176.600 -0.208 0.000 0.960 82 K CA -2.187 54.026 56.287 -0.123 0.000 0.872 82 K CB 1.491 33.942 32.500 -0.082 0.000 1.079 82 K HN -0.037 nan 8.250 nan 0.000 0.440 83 P HA -0.053 nan 4.420 nan 0.000 0.268 83 P C -0.841 176.335 177.300 -0.206 0.000 1.208 83 P CA 0.166 63.137 63.100 -0.214 0.000 0.777 83 P CB 0.408 32.040 31.700 -0.113 0.000 0.875 84 H N 1.686 120.711 119.070 -0.075 0.000 2.707 84 H HA 0.164 4.412 4.556 -0.512 0.000 0.359 84 H C 0.706 176.006 175.328 -0.047 0.000 1.113 84 H CA 0.167 56.178 56.048 -0.063 0.000 1.422 84 H CB 0.509 30.219 29.762 -0.088 0.000 1.443 84 H HN 0.216 nan 8.280 nan 0.000 0.591 85 K N 2.060 122.526 120.400 0.110 0.000 2.202 85 K HA 0.111 4.123 4.320 -0.514 0.000 0.264 85 K C 0.336 176.968 176.600 0.054 0.000 1.010 85 K CA -0.786 55.535 56.287 0.057 0.000 0.940 85 K CB 0.752 33.277 32.500 0.042 0.000 0.983 85 K HN 0.408 nan 8.250 nan 0.000 0.475 86 L N -0.172 121.076 121.223 0.042 0.000 2.482 86 L HA 0.339 4.370 4.340 -0.514 0.000 0.273 86 L C -0.141 176.751 176.870 0.036 0.000 1.228 86 L CA 0.183 55.052 54.840 0.049 0.000 0.827 86 L CB 0.197 42.287 42.059 0.051 0.000 1.099 86 L HN 0.325 nan 8.230 nan 0.000 0.494 87 R N 2.118 122.652 120.500 0.057 0.000 2.621 87 R HA 0.713 4.745 4.340 -0.514 0.000 0.292 87 R C -1.090 175.140 176.300 -0.117 0.000 0.969 87 R CA -0.538 55.535 56.100 -0.044 0.000 0.887 87 R CB 1.643 31.947 30.300 0.006 0.000 1.180 87 R HN 0.740 nan 8.270 nan 0.000 0.450 88 L N 3.285 124.346 121.223 -0.270 0.000 2.375 88 L HA 0.487 4.519 4.340 -0.514 0.000 0.271 88 L C -0.826 175.720 176.870 -0.541 0.000 1.107 88 L CA -0.447 54.256 54.840 -0.228 0.000 0.806 88 L CB 0.622 42.602 42.059 -0.132 0.000 1.146 88 L HN 0.543 nan 8.230 nan 0.000 0.447 89 Y N 0.179 120.483 120.300 0.005 0.000 2.396 89 Y HA 0.234 4.469 4.550 -0.525 0.000 0.332 89 Y C 0.190 176.062 175.900 -0.047 0.000 1.034 89 Y CA -0.674 57.420 58.100 -0.010 0.000 1.057 89 Y CB 2.120 40.583 38.460 0.005 0.000 1.220 89 Y HN 0.438 nan 8.280 nan 0.000 0.440 90 S N 3.720 119.449 115.700 0.048 0.000 2.549 90 S HA 0.283 4.445 4.470 -0.514 0.000 0.283 90 S C 0.133 174.701 174.600 -0.054 0.000 1.320 90 S CA -0.381 57.799 58.200 -0.033 0.000 1.058 90 S CB 0.025 63.170 63.200 -0.090 0.000 0.882 90 S HN 0.425 nan 8.310 nan 0.000 0.498 91 I N 2.785 123.285 120.570 -0.116 0.000 2.517 91 I HA 0.073 3.935 4.170 -0.514 0.000 0.285 91 I C 1.153 177.169 176.117 -0.168 0.000 1.106 91 I CA -0.135 61.041 61.300 -0.207 0.000 1.402 91 I CB 0.777 38.554 38.000 -0.370 0.000 1.399 91 I HN 0.793 nan 8.210 nan 0.000 0.535 92 A N 4.751 127.465 122.820 -0.176 0.000 2.238 92 A HA 0.112 4.123 4.320 -0.514 0.000 0.210 92 A C 0.920 178.375 177.584 -0.216 0.000 1.179 92 A CA 0.138 52.083 52.037 -0.154 0.000 0.827 92 A CB -0.182 18.771 19.000 -0.078 0.000 0.856 92 A HN 0.705 nan 8.150 nan 0.000 0.488 93 S N 0.070 115.646 115.700 -0.208 0.000 2.638 93 S HA 0.580 4.742 4.470 -0.514 0.000 0.298 93 S C 0.279 174.872 174.600 -0.012 0.000 1.111 93 S CA 0.021 58.086 58.200 -0.226 0.000 1.027 93 S CB 1.355 64.461 63.200 -0.156 0.000 1.064 93 S HN 0.669 nan 8.310 nan 0.000 0.525 94 S N 1.032 116.717 115.700 -0.026 0.000 2.608 94 S HA 0.509 4.671 4.470 -0.514 0.000 0.261 94 S C 1.491 176.183 174.600 0.154 0.000 1.314 94 S CA -0.394 57.875 58.200 0.115 0.000 0.992 94 S CB 0.174 63.475 63.200 0.168 0.000 0.935 94 S HN 1.329 nan 8.310 nan 0.000 0.564 95 A N 1.299 124.132 122.820 0.020 0.000 1.948 95 A HA -0.105 3.906 4.320 -0.514 0.000 0.220 95 A C 2.088 179.538 177.584 -0.224 0.000 1.177 95 A CA 1.803 53.670 52.037 -0.283 0.000 0.636 95 A CB -1.239 17.620 19.000 -0.235 0.000 0.815 95 A HN 1.160 nan 8.150 nan 0.000 0.449 96 I N -3.817 116.751 120.570 -0.003 0.000 3.251 96 I HA 0.405 4.267 4.170 -0.514 0.000 0.277 96 I C 1.062 177.233 176.117 0.090 0.000 1.268 96 I CA 0.439 61.769 61.300 0.050 0.000 1.449 96 I CB -0.823 37.257 38.000 0.134 0.000 1.083 96 I HN 0.504 nan 8.210 nan 0.000 0.464 97 G N 2.006 110.864 108.800 0.097 0.000 2.855 97 G HA2 -0.270 3.382 3.960 -0.514 0.000 0.352 97 G HA3 -0.270 3.382 3.960 -0.514 0.000 0.352 97 G C -0.167 174.736 174.900 0.006 0.000 1.415 97 G CA 0.142 45.289 45.100 0.079 0.000 0.871 97 G HN 0.353 nan 8.290 nan 0.000 0.543 98 D N -0.545 119.802 120.400 -0.087 0.000 2.309 98 D HA 0.025 4.357 4.640 -0.514 0.000 0.212 98 D C 1.883 178.136 176.300 -0.079 0.000 0.968 98 D CA 1.267 55.151 54.000 -0.193 0.000 0.882 98 D CB -0.102 40.579 40.800 -0.199 0.000 0.918 98 D HN 0.327 nan 8.370 nan 0.000 0.503 99 F N -0.727 119.247 119.950 0.040 0.000 2.695 99 F HA 0.271 4.489 4.527 -0.516 0.000 0.303 99 F C 1.928 177.775 175.800 0.078 0.000 1.091 99 F CA 0.121 58.158 58.000 0.063 0.000 1.300 99 F CB 0.508 39.535 39.000 0.045 0.000 1.071 99 F HN -0.018 nan 8.300 nan 0.000 0.578 100 G N 1.073 110.014 108.800 0.235 0.000 2.166 100 G HA2 -0.385 3.267 3.960 -0.514 0.000 0.260 100 G HA3 -0.385 3.267 3.960 -0.514 0.000 0.260 100 G C 0.647 175.632 174.900 0.142 0.000 0.986 100 G CA 0.911 46.123 45.100 0.188 0.000 0.683 100 G HN 0.483 nan 8.290 nan 0.000 0.527 101 D N -1.316 119.172 120.400 0.147 0.000 2.398 101 D HA 0.345 4.676 4.640 -0.514 0.000 0.210 101 D C 1.220 177.549 176.300 0.049 0.000 1.094 101 D CA 0.637 54.690 54.000 0.088 0.000 0.839 101 D CB -0.308 40.542 40.800 0.085 0.000 0.963 101 D HN 0.575 nan 8.370 nan 0.000 0.506 102 S N -0.534 115.194 115.700 0.048 0.000 3.490 102 S HA -0.184 3.978 4.470 -0.514 0.000 0.301 102 S C 0.662 175.257 174.600 -0.007 0.000 1.233 102 S CA 0.825 59.020 58.200 -0.009 0.000 0.914 102 S CB -1.458 61.719 63.200 -0.037 0.000 1.047 102 S HN 0.568 nan 8.310 nan 0.000 0.602 103 K N 0.833 121.248 120.400 0.026 0.000 2.478 103 K HA 0.187 4.199 4.320 -0.514 0.000 0.205 103 K C 0.521 177.138 176.600 0.028 0.000 1.033 103 K CA 0.565 56.859 56.287 0.011 0.000 1.091 103 K CB 1.018 33.510 32.500 -0.013 0.000 0.844 103 K HN 0.654 nan 8.250 nan 0.000 0.507 104 T N -3.127 111.482 114.554 0.091 0.000 2.841 104 T HA 0.570 4.612 4.350 -0.514 0.000 0.296 104 T C -1.070 173.746 174.700 0.194 0.000 1.166 104 T CA -0.794 61.376 62.100 0.116 0.000 1.007 104 T CB 2.185 71.126 68.868 0.121 0.000 1.253 104 T HN -0.126 nan 8.240 nan 0.000 0.511 105 V N 0.358 120.327 119.914 0.093 0.000 2.888 105 V HA 0.765 4.577 4.120 -0.514 0.000 0.309 105 V C -1.261 174.684 176.094 -0.248 0.000 1.114 105 V CA -0.370 61.894 62.300 -0.060 0.000 0.940 105 V CB 2.402 34.136 31.823 -0.149 0.000 1.021 105 V HN 1.250 nan 8.190 nan 0.000 0.426 106 S N 6.151 121.651 115.700 -0.333 0.000 2.536 106 S HA 0.834 4.996 4.470 -0.514 0.000 0.298 106 S C -1.034 173.285 174.600 -0.469 0.000 1.083 106 S CA -0.609 57.302 58.200 -0.482 0.000 0.995 106 S CB 1.664 64.631 63.200 -0.388 0.000 1.058 106 S HN 0.663 nan 8.310 nan 0.000 0.488 107 L N 1.011 121.891 121.223 -0.572 0.000 2.371 107 L HA 0.639 4.670 4.340 -0.514 0.000 0.262 107 L C -0.951 175.776 176.870 -0.239 0.000 1.006 107 L CA -0.803 53.834 54.840 -0.340 0.000 0.818 107 L CB 2.013 43.874 42.059 -0.330 0.000 1.354 107 L HN 0.712 nan 8.230 nan 0.000 0.415 108 C N 3.060 122.353 119.300 -0.012 0.000 2.291 108 C HA 0.734 4.885 4.460 -0.514 0.000 0.322 108 C C -0.374 174.685 174.990 0.115 0.000 1.205 108 C CA -0.313 58.793 59.018 0.147 0.000 1.495 108 C CB 0.086 28.010 27.740 0.307 0.000 2.127 108 C HN 0.504 nan 8.230 nan 0.000 0.452 109 V N 6.259 126.230 119.914 0.094 0.000 2.448 109 V HA 0.447 4.259 4.120 -0.514 0.000 0.295 109 V C -0.193 176.001 176.094 0.167 0.000 1.025 109 V CA -0.586 61.773 62.300 0.098 0.000 0.859 109 V CB 1.717 33.498 31.823 -0.071 0.000 0.988 109 V HN 0.777 nan 8.190 nan 0.000 0.431 110 K N 4.620 125.125 120.400 0.175 0.000 2.258 110 K HA 0.305 4.317 4.320 -0.514 0.000 0.284 110 K C 0.078 176.775 176.600 0.160 0.000 1.051 110 K CA -0.198 56.191 56.287 0.170 0.000 0.923 110 K CB 0.580 33.167 32.500 0.145 0.000 1.046 110 K HN 0.647 nan 8.250 nan 0.000 0.474 111 R N 4.872 125.473 120.500 0.168 0.000 2.343 111 R HA 0.099 4.131 4.340 -0.514 0.000 0.326 111 R C -0.694 175.676 176.300 0.118 0.000 1.055 111 R CA -0.492 55.677 56.100 0.115 0.000 0.961 111 R CB 0.053 30.423 30.300 0.117 0.000 0.978 111 R HN 0.608 nan 8.270 nan 0.000 0.443 112 L N 6.300 127.593 121.223 0.118 0.000 2.315 112 L HA 0.265 4.296 4.340 -0.514 0.000 0.283 112 L C -1.269 175.685 176.870 0.140 0.000 1.089 112 L CA 0.156 55.085 54.840 0.148 0.000 0.833 112 L CB 1.272 43.434 42.059 0.171 0.000 1.170 112 L HN 0.324 nan 8.230 nan 0.000 0.442 113 V N 7.086 127.093 119.914 0.155 0.000 2.623 113 V HA 0.594 4.406 4.120 -0.514 0.000 0.304 113 V C -0.866 175.336 176.094 0.181 0.000 1.054 113 V CA -0.483 61.871 62.300 0.091 0.000 0.882 113 V CB 1.419 33.274 31.823 0.053 0.000 1.002 113 V HN 0.800 nan 8.190 nan 0.000 0.424 114 Y N 1.422 121.739 120.300 0.029 0.000 2.764 114 Y HA 0.847 5.088 4.550 -0.514 0.000 0.331 114 Y C -0.585 175.328 175.900 0.023 0.000 1.280 114 Y CA -0.973 57.143 58.100 0.027 0.000 1.065 114 Y CB 1.918 40.394 38.460 0.027 0.000 1.319 114 Y HN 0.524 nan 8.280 nan 0.000 0.453 115 T N 1.988 116.687 114.554 0.241 0.000 2.840 115 T HA 0.461 4.502 4.350 -0.514 0.000 0.287 115 T C -0.919 173.932 174.700 0.252 0.000 0.991 115 T CA -0.784 61.381 62.100 0.109 0.000 0.964 115 T CB 0.074 68.977 68.868 0.059 0.000 0.954 115 T HN 0.985 nan 8.240 nan 0.000 0.438 116 N N 3.802 122.614 118.700 0.188 0.000 2.288 116 N HA 0.128 4.559 4.740 -0.514 0.000 0.237 116 N C 0.600 176.178 175.510 0.113 0.000 1.311 116 N CA -0.236 52.939 53.050 0.207 0.000 0.909 116 N CB 0.105 38.689 38.487 0.161 0.000 1.167 116 N HN 0.494 nan 8.380 nan 0.000 0.476 117 D N -0.638 119.816 120.400 0.090 0.000 2.182 117 D HA -0.126 4.205 4.640 -0.514 0.000 0.201 117 D C 1.377 177.704 176.300 0.044 0.000 0.986 117 D CA 1.762 55.796 54.000 0.057 0.000 0.847 117 D CB -0.596 40.231 40.800 0.045 0.000 0.942 117 D HN 0.732 nan 8.370 nan 0.000 0.467 118 A N -0.231 122.615 122.820 0.043 0.000 2.239 118 A HA 0.325 4.337 4.320 -0.514 0.000 0.209 118 A C 1.829 179.428 177.584 0.025 0.000 1.171 118 A CA 1.187 53.241 52.037 0.029 0.000 0.768 118 A CB -0.431 18.584 19.000 0.025 0.000 0.790 118 A HN 0.276 nan 8.150 nan 0.000 0.478 119 G N -0.693 108.126 108.800 0.032 0.000 2.143 119 G HA2 -0.246 3.405 3.960 -0.514 0.000 0.249 119 G HA3 -0.246 3.405 3.960 -0.514 0.000 0.249 119 G C -0.193 174.715 174.900 0.013 0.000 0.981 119 G CA 0.343 45.458 45.100 0.026 0.000 0.665 119 G HN 0.679 nan 8.290 nan 0.000 0.528 120 E N -0.147 120.056 120.200 0.005 0.000 2.283 120 E HA 0.478 4.520 4.350 -0.514 0.000 0.278 120 E C 0.182 176.747 176.600 -0.058 0.000 1.027 120 E CA -0.823 55.564 56.400 -0.022 0.000 0.843 120 E CB 2.238 31.923 29.700 -0.026 0.000 1.062 120 E HN 0.063 nan 8.360 nan 0.000 0.401 121 V N 4.164 124.036 119.914 -0.070 0.000 2.439 121 V HA 0.051 3.863 4.120 -0.514 0.000 0.271 121 V C -0.062 175.916 176.094 -0.194 0.000 1.040 121 V CA -0.220 62.013 62.300 -0.113 0.000 1.002 121 V CB 0.720 32.505 31.823 -0.064 0.000 1.000 121 V HN 0.405 nan 8.190 nan 0.000 0.477 122 V N 6.298 125.975 119.914 -0.394 0.000 2.483 122 V HA 0.451 4.263 4.120 -0.514 0.000 0.295 122 V C 0.056 175.887 176.094 -0.439 0.000 1.035 122 V CA -0.991 61.008 62.300 -0.502 0.000 0.896 122 V CB 1.821 33.115 31.823 -0.881 0.000 0.986 122 V HN 0.777 nan 8.190 nan 0.000 0.447 123 K N 2.824 123.090 120.400 -0.224 0.000 2.307 123 K HA 0.543 4.555 4.320 -0.514 0.000 0.263 123 K C 0.424 176.997 176.600 -0.045 0.000 0.973 123 K CA -0.458 55.766 56.287 -0.106 0.000 0.846 123 K CB 1.895 34.358 32.500 -0.061 0.000 1.100 123 K HN 0.918 nan 8.250 nan 0.000 0.438 124 G N 1.485 110.303 108.800 0.031 0.000 2.353 124 G HA2 0.024 3.675 3.960 -0.514 0.000 0.239 124 G HA3 0.024 3.675 3.960 -0.514 0.000 0.239 124 G C 1.089 176.002 174.900 0.022 0.000 1.295 124 G CA -0.537 44.605 45.100 0.071 0.000 0.884 124 G HN 0.389 nan 8.290 nan 0.000 0.537 125 V N 2.215 122.119 119.914 -0.017 0.000 2.229 125 V HA -0.218 3.594 4.120 -0.514 0.000 0.243 125 V C 2.914 178.978 176.094 -0.051 0.000 1.042 125 V CA 2.101 64.338 62.300 -0.105 0.000 1.000 125 V CB -0.883 30.754 31.823 -0.310 0.000 0.637 125 V HN 0.891 nan 8.190 nan 0.000 0.446 126 C N 0.728 120.027 119.300 -0.002 0.000 2.446 126 C HA -0.108 4.043 4.460 -0.514 0.000 0.277 126 C C 3.410 178.502 174.990 0.171 0.000 1.275 126 C CA 1.361 60.453 59.018 0.123 0.000 1.727 126 C CB -1.014 26.848 27.740 0.202 0.000 2.010 126 C HN 0.796 nan 8.230 nan 0.000 0.486 127 S N 0.758 116.550 115.700 0.154 0.000 2.382 127 S HA -0.167 3.994 4.470 -0.514 0.000 0.228 127 S C 1.645 176.237 174.600 -0.014 0.000 1.027 127 S CA 1.770 60.024 58.200 0.090 0.000 0.991 127 S CB -0.756 62.527 63.200 0.139 0.000 0.823 127 S HN 0.737 nan 8.310 nan 0.000 0.469 128 N N 0.524 119.225 118.700 0.001 0.000 2.270 128 N HA 0.018 4.449 4.740 -0.514 0.000 0.181 128 N C 1.454 176.917 175.510 -0.078 0.000 1.016 128 N CA 1.200 54.215 53.050 -0.058 0.000 0.870 128 N CB -0.364 38.107 38.487 -0.027 0.000 0.979 128 N HN 0.558 nan 8.380 nan 0.000 0.431 129 F N 2.284 122.157 119.950 -0.128 0.000 2.102 129 F HA -0.050 4.167 4.527 -0.517 0.000 0.298 129 F C 2.091 177.798 175.800 -0.156 0.000 1.105 129 F CA 1.016 58.939 58.000 -0.129 0.000 1.239 129 F CB -0.483 38.451 39.000 -0.110 0.000 0.991 129 F HN -0.117 nan 8.300 nan 0.000 0.474 130 L N -0.460 120.554 121.223 -0.347 0.000 2.017 130 L HA -0.272 3.759 4.340 -0.514 0.000 0.208 130 L C 2.601 179.203 176.870 -0.448 0.000 1.073 130 L CA 1.517 56.104 54.840 -0.423 0.000 0.745 130 L CB -1.090 40.825 42.059 -0.239 0.000 0.894 130 L HN 0.254 nan 8.230 nan 0.000 0.432 131 C N -0.334 118.682 119.300 -0.473 0.000 2.432 131 C HA -0.116 4.036 4.460 -0.514 0.000 0.282 131 C C 2.039 176.476 174.990 -0.922 0.000 1.388 131 C CA 0.403 58.917 59.018 -0.841 0.000 1.777 131 C CB -0.914 26.269 27.740 -0.928 0.000 1.882 131 C HN 0.510 nan 8.230 nan 0.000 0.520 132 D N 0.075 120.120 120.400 -0.591 0.000 2.354 132 D HA 0.136 4.468 4.640 -0.514 0.000 0.209 132 D C 0.745 176.805 176.300 -0.401 0.000 1.015 132 D CA 0.069 53.796 54.000 -0.454 0.000 0.867 132 D CB -0.170 40.455 40.800 -0.292 0.000 0.933 132 D HN 0.406 nan 8.370 nan 0.000 0.520 133 L N 1.549 122.482 121.223 -0.484 0.000 2.578 133 L HA -0.064 3.968 4.340 -0.514 0.000 0.279 133 L C 0.653 177.393 176.870 -0.217 0.000 1.227 133 L CA 0.760 55.358 54.840 -0.403 0.000 0.900 133 L CB 0.385 42.196 42.059 -0.414 0.000 1.144 133 L HN -0.253 nan 8.230 nan 0.000 0.496 134 K N 5.371 125.680 120.400 -0.152 0.000 2.138 134 K HA 0.392 4.403 4.320 -0.514 0.000 0.263 134 K C -2.324 174.254 176.600 -0.036 0.000 0.965 134 K CA -1.837 54.407 56.287 -0.072 0.000 0.868 134 K CB 1.206 33.672 32.500 -0.056 0.000 1.083 134 K HN 0.280 nan 8.250 nan 0.000 0.443 135 P HA -0.065 nan 4.420 nan 0.000 0.262 135 P C 0.511 177.815 177.300 0.007 0.000 1.182 135 P CA 1.013 64.129 63.100 0.027 0.000 0.761 135 P CB 0.554 32.282 31.700 0.047 0.000 0.795 136 G N 1.717 110.520 108.800 0.003 0.000 2.259 136 G HA2 -0.200 3.451 3.960 -0.514 0.000 0.217 136 G HA3 -0.200 3.451 3.960 -0.514 0.000 0.217 136 G C 0.368 175.250 174.900 -0.030 0.000 1.001 136 G CA -0.201 44.893 45.100 -0.010 0.000 0.627 136 G HN 0.555 nan 8.290 nan 0.000 0.501 137 S N 1.409 117.082 115.700 -0.044 0.000 2.601 137 S HA 0.515 4.676 4.470 -0.514 0.000 0.271 137 S C 0.280 174.827 174.600 -0.088 0.000 1.305 137 S CA -0.377 57.787 58.200 -0.060 0.000 1.022 137 S CB 1.438 64.594 63.200 -0.072 0.000 0.940 137 S HN 0.505 nan 8.310 nan 0.000 0.525 138 E N 0.449 120.601 120.200 -0.080 0.000 2.349 138 E HA 0.501 4.543 4.350 -0.514 0.000 0.262 138 E C -0.830 175.695 176.600 -0.124 0.000 1.088 138 E CA -0.495 55.835 56.400 -0.117 0.000 0.899 138 E CB 1.127 30.765 29.700 -0.105 0.000 1.044 138 E HN 0.251 nan 8.360 nan 0.000 0.420 139 V N 1.613 121.400 119.914 -0.211 0.000 2.777 139 V HA 0.222 4.034 4.120 -0.514 0.000 0.306 139 V C -1.604 174.368 176.094 -0.202 0.000 1.112 139 V CA -0.810 61.359 62.300 -0.218 0.000 0.917 139 V CB 1.786 33.237 31.823 -0.620 0.000 1.018 139 V HN 0.549 nan 8.190 nan 0.000 0.426 140 K N 7.145 127.472 120.400 -0.121 0.000 2.285 140 K HA 0.590 4.602 4.320 -0.514 0.000 0.286 140 K C -0.912 175.655 176.600 -0.055 0.000 1.072 140 K CA -0.121 56.101 56.287 -0.108 0.000 0.913 140 K CB 1.283 33.730 32.500 -0.088 0.000 1.067 140 K HN 0.570 nan 8.250 nan 0.000 0.479 141 I N 2.177 122.722 120.570 -0.042 0.000 2.441 141 I HA 0.214 4.075 4.170 -0.514 0.000 0.295 141 I C 0.456 176.599 176.117 0.044 0.000 0.994 141 I CA -0.582 60.734 61.300 0.026 0.000 1.144 141 I CB 2.056 40.097 38.000 0.068 0.000 1.314 141 I HN 0.647 nan 8.210 nan 0.000 0.445 142 T N 1.595 116.213 114.554 0.106 0.000 2.926 142 T HA 0.938 4.980 4.350 -0.514 0.000 0.289 142 T C 0.073 174.887 174.700 0.190 0.000 1.054 142 T CA -0.057 62.149 62.100 0.176 0.000 1.015 142 T CB 2.004 70.957 68.868 0.141 0.000 1.167 142 T HN 1.216 nan 8.240 nan 0.000 0.526 143 G N 1.414 110.350 108.800 0.225 0.000 2.416 143 G HA2 0.083 3.735 3.960 -0.514 0.000 0.203 143 G HA3 0.083 3.735 3.960 -0.514 0.000 0.203 143 G C -3.074 171.958 174.900 0.219 0.000 1.227 143 G CA -0.539 44.666 45.100 0.175 0.000 1.041 143 G HN 0.869 nan 8.290 nan 0.000 0.546 144 P HA 0.476 nan 4.420 nan 0.000 0.271 144 P C -0.355 177.000 177.300 0.092 0.000 1.244 144 P CA -0.055 63.124 63.100 0.132 0.000 0.793 144 P CB 1.333 33.124 31.700 0.152 0.000 0.984 145 V N -0.416 119.542 119.914 0.074 0.000 2.971 145 V HA 0.860 4.672 4.120 -0.514 0.000 0.309 145 V C -0.630 175.493 176.094 0.048 0.000 1.130 145 V CA 0.312 62.645 62.300 0.054 0.000 0.964 145 V CB 1.195 33.045 31.823 0.045 0.000 1.029 145 V HN 0.946 nan 8.190 nan 0.000 0.427 146 G N 4.542 113.369 108.800 0.044 0.000 2.697 146 G HA2 -0.032 3.620 3.960 -0.514 0.000 0.686 146 G HA3 -0.032 3.620 3.960 -0.514 0.000 0.686 146 G C -0.533 174.400 174.900 0.055 0.000 1.179 146 G CA 0.067 45.195 45.100 0.046 0.000 0.765 146 G HN 1.088 nan 8.290 nan 0.000 0.649 147 K N 0.059 120.494 120.400 0.059 0.000 2.588 147 K HA 0.145 4.156 4.320 -0.514 0.000 0.216 147 K C 1.521 178.173 176.600 0.087 0.000 1.382 147 K CA 0.432 56.757 56.287 0.063 0.000 1.008 147 K CB 0.987 33.514 32.500 0.046 0.000 1.138 147 K HN 0.434 nan 8.250 nan 0.000 0.619 148 E N 1.172 121.428 120.200 0.093 0.000 2.106 148 E HA -0.036 4.006 4.350 -0.514 0.000 0.192 148 E C 1.159 177.879 176.600 0.199 0.000 0.984 148 E CA 1.305 57.773 56.400 0.113 0.000 0.806 148 E CB 0.248 29.998 29.700 0.084 0.000 0.750 148 E HN 0.028 nan 8.360 nan 0.000 0.458 149 M N 1.105 120.846 119.600 0.234 0.000 2.637 149 M HA 0.236 4.408 4.480 -0.514 0.000 0.286 149 M C -0.417 176.160 176.300 0.462 0.000 1.246 149 M CA -0.080 55.468 55.300 0.412 0.000 0.978 149 M CB -0.334 32.405 32.600 0.231 0.000 1.417 149 M HN 0.034 nan 8.290 nan 0.000 0.487 150 L N 1.010 122.416 121.223 0.304 0.000 2.426 150 L HA 0.250 4.282 4.340 -0.514 0.000 0.271 150 L C 0.680 177.559 176.870 0.015 0.000 1.169 150 L CA -0.101 54.814 54.840 0.126 0.000 0.836 150 L CB 0.400 42.487 42.059 0.046 0.000 1.112 150 L HN 0.254 nan 8.230 nan 0.000 0.465 151 M N 4.256 123.604 119.600 -0.420 0.000 2.245 151 M HA 0.188 4.360 4.480 -0.514 0.000 0.330 151 M C -2.116 173.935 176.300 -0.416 0.000 1.098 151 M CA -1.399 53.442 55.300 -0.764 0.000 1.172 151 M CB 0.064 32.014 32.600 -1.084 0.000 1.467 151 M HN 0.304 nan 8.290 nan 0.000 0.454 152 P HA 0.153 nan 4.420 nan 0.000 0.278 152 P C -0.704 176.435 177.300 -0.268 0.000 1.238 152 P CA -0.192 62.608 63.100 -0.499 0.000 0.794 152 P CB 0.895 31.907 31.700 -1.147 0.000 0.955 153 K N 0.317 120.617 120.400 -0.167 0.000 2.057 153 K HA -0.114 3.898 4.320 -0.514 0.000 0.207 153 K C 0.819 177.472 176.600 0.088 0.000 1.049 153 K CA 1.032 57.296 56.287 -0.037 0.000 0.931 153 K CB -0.381 32.103 32.500 -0.026 0.000 0.714 153 K HN 0.520 nan 8.250 nan 0.000 0.440 154 D N 1.621 122.058 120.400 0.062 0.000 2.455 154 D HA -0.045 4.287 4.640 -0.514 0.000 0.265 154 D C -1.628 174.754 176.300 0.137 0.000 1.284 154 D CA -1.400 52.664 54.000 0.107 0.000 0.944 154 D CB 0.972 41.863 40.800 0.152 0.000 1.121 154 D HN 0.076 nan 8.370 nan 0.000 0.525 155 P HA -0.025 nan 4.420 nan 0.000 0.242 155 P C -0.197 176.981 177.300 -0.202 0.000 1.197 155 P CA 0.505 63.521 63.100 -0.140 0.000 0.765 155 P CB 0.247 31.730 31.700 -0.361 0.000 0.936 156 N N -0.714 117.930 118.700 -0.094 0.000 2.200 156 N HA 0.238 4.669 4.740 -0.514 0.000 0.224 156 N C 0.329 175.841 175.510 0.003 0.000 1.179 156 N CA -0.347 52.615 53.050 -0.147 0.000 0.877 156 N CB 0.486 38.916 38.487 -0.095 0.000 1.072 156 N HN 0.051 nan 8.380 nan 0.000 0.519 157 A N 0.346 123.261 122.820 0.159 0.000 2.366 157 A HA 0.394 4.405 4.320 -0.514 0.000 0.249 157 A C 0.281 178.083 177.584 0.364 0.000 1.084 157 A CA 0.124 52.342 52.037 0.301 0.000 0.794 157 A CB 0.279 19.521 19.000 0.404 0.000 1.034 157 A HN 0.108 nan 8.150 nan 0.000 0.491 158 T N 1.375 116.149 114.554 0.367 0.000 2.743 158 T HA 0.464 4.506 4.350 -0.514 0.000 0.293 158 T C -0.436 174.525 174.700 0.435 0.000 0.945 158 T CA -0.130 62.191 62.100 0.368 0.000 1.030 158 T CB 0.569 69.607 68.868 0.283 0.000 0.912 158 T HN 0.401 nan 8.240 nan 0.000 0.483 159 V N 5.842 126.009 119.914 0.422 0.000 2.326 159 V HA 0.399 4.211 4.120 -0.514 0.000 0.281 159 V C 0.030 176.311 176.094 0.312 0.000 1.015 159 V CA -0.757 61.773 62.300 0.382 0.000 0.823 159 V CB 0.779 32.745 31.823 0.239 0.000 1.009 159 V HN 0.820 nan 8.190 nan 0.000 0.436 160 I N 5.967 126.709 120.570 0.286 0.000 2.312 160 I HA 0.406 4.267 4.170 -0.514 0.000 0.291 160 I C -0.027 176.096 176.117 0.011 0.000 1.031 160 I CA 0.034 61.428 61.300 0.156 0.000 1.293 160 I CB 1.147 39.204 38.000 0.094 0.000 1.403 160 I HN 0.464 nan 8.210 nan 0.000 0.484 161 M N 7.836 127.332 119.600 -0.175 0.000 2.167 161 M HA 0.485 4.656 4.480 -0.514 0.000 0.333 161 M C -1.032 174.954 176.300 -0.523 0.000 1.030 161 M CA -0.321 54.558 55.300 -0.702 0.000 0.963 161 M CB 1.482 33.360 32.600 -1.204 0.000 1.589 161 M HN 0.365 nan 8.290 nan 0.000 0.431 162 L N 3.138 124.120 121.223 -0.402 0.000 2.316 162 L HA 0.877 4.909 4.340 -0.514 0.000 0.280 162 L C 0.137 177.099 176.870 0.153 0.000 1.006 162 L CA -0.619 54.161 54.840 -0.100 0.000 0.836 162 L CB 1.471 43.449 42.059 -0.135 0.000 1.221 162 L HN 0.821 nan 8.230 nan 0.000 0.418 163 G N 0.867 109.813 108.800 0.244 0.000 2.612 163 G HA2 0.730 4.382 3.960 -0.514 0.000 0.298 163 G HA3 0.730 4.382 3.960 -0.514 0.000 0.298 163 G C -0.952 174.096 174.900 0.247 0.000 1.336 163 G CA -0.476 44.841 45.100 0.361 0.000 0.953 163 G HN 0.390 nan 8.290 nan 0.000 0.482 164 T N -1.226 113.448 114.554 0.200 0.000 2.848 164 T HA 0.713 4.754 4.350 -0.514 0.000 0.285 164 T C 0.993 175.786 174.700 0.156 0.000 0.995 164 T CA 0.433 62.636 62.100 0.171 0.000 0.970 164 T CB 1.353 70.299 68.868 0.131 0.000 0.976 164 T HN 2.351 nan 8.240 nan 0.000 0.441 165 G N 3.270 112.167 108.800 0.161 0.000 2.611 165 G HA2 -0.387 3.265 3.960 -0.514 0.000 0.301 165 G HA3 -0.387 3.265 3.960 -0.514 0.000 0.301 165 G C 1.159 176.153 174.900 0.157 0.000 1.233 165 G CA 1.242 46.428 45.100 0.142 0.000 0.993 165 G HN 1.901 nan 8.290 nan 0.000 0.553 166 T N -0.666 113.969 114.554 0.135 0.000 3.155 166 T HA 0.255 4.296 4.350 -0.514 0.000 0.264 166 T C 2.277 177.042 174.700 0.109 0.000 1.160 166 T CA 1.468 63.655 62.100 0.144 0.000 1.075 166 T CB -0.373 68.580 68.868 0.141 0.000 0.921 166 T HN 1.757 nan 8.240 nan 0.000 0.533 167 G N 1.162 110.016 108.800 0.091 0.000 2.625 167 G HA2 -0.018 3.634 3.960 -0.514 0.000 0.214 167 G HA3 -0.018 3.634 3.960 -0.514 0.000 0.214 167 G C 1.196 176.083 174.900 -0.022 0.000 1.132 167 G CA 0.321 45.432 45.100 0.018 0.000 0.782 167 G HN 0.558 nan 8.290 nan 0.000 0.538 168 I N 1.160 121.817 120.570 0.145 0.000 2.676 168 I HA 0.111 3.973 4.170 -0.514 0.000 0.259 168 I C 2.794 178.971 176.117 0.100 0.000 1.194 168 I CA 0.761 62.223 61.300 0.270 0.000 1.473 168 I CB -0.215 38.068 38.000 0.472 0.000 1.096 168 I HN 0.168 nan 8.210 nan 0.000 0.443 169 A N 2.373 125.211 122.820 0.030 0.000 1.894 169 A HA -0.224 3.788 4.320 -0.514 0.000 0.220 169 A C 0.140 177.603 177.584 -0.201 0.000 1.237 169 A CA 2.659 54.672 52.037 -0.040 0.000 0.660 169 A CB -2.540 16.446 19.000 -0.022 0.000 0.835 169 A HN 0.466 nan 8.150 nan 0.000 0.461 170 P HA -0.091 nan 4.420 nan 0.000 0.223 170 P C 0.914 177.841 177.300 -0.621 0.000 1.151 170 P CA 0.885 63.661 63.100 -0.539 0.000 0.787 170 P CB -0.210 31.061 31.700 -0.714 0.000 0.788 171 F N 0.540 120.298 119.950 -0.320 0.000 2.367 171 F HA 0.110 4.633 4.527 -0.007 0.000 0.298 171 F C 2.791 178.591 175.800 -0.000 0.000 1.094 171 F CA 0.210 58.040 58.000 -0.283 0.000 1.409 171 F CB -1.325 37.577 39.000 -0.164 0.000 1.064 171 F HN -0.131 nan 8.300 nan 0.000 0.528 172 R N -0.151 120.476 120.500 0.212 0.000 2.092 172 R HA -0.125 3.907 4.340 -0.514 0.000 0.231 172 R C 2.494 178.904 176.300 0.183 0.000 1.119 172 R CA 1.307 57.547 56.100 0.233 0.000 0.970 172 R CB -0.356 29.863 30.300 -0.135 0.000 0.864 172 R HN 0.225 nan 8.270 nan 0.000 0.440 173 S N -0.066 115.673 115.700 0.064 0.000 2.343 173 S HA -0.130 4.031 4.470 -0.514 0.000 0.219 173 S C 1.722 176.477 174.600 0.258 0.000 1.033 173 S CA 1.146 59.409 58.200 0.104 0.000 1.014 173 S CB -0.312 62.932 63.200 0.072 0.000 0.915 173 S HN 0.329 nan 8.310 nan 0.000 0.435 174 F N 1.815 121.759 119.950 -0.009 0.000 2.065 174 F HA -0.027 4.252 4.527 -0.412 0.000 0.298 174 F C 2.199 177.913 175.800 -0.144 0.000 1.112 174 F CA 0.801 58.737 58.000 -0.106 0.000 1.212 174 F CB -1.177 37.757 39.000 -0.110 0.000 0.975 174 F HN 0.210 nan 8.300 nan 0.000 0.476 175 L N -2.534 118.792 121.223 0.172 0.000 2.131 175 L HA -0.228 3.804 4.340 -0.514 0.000 0.210 175 L C 2.316 179.141 176.870 -0.075 0.000 1.092 175 L CA 0.973 55.807 54.840 -0.010 0.000 0.759 175 L CB -0.671 41.431 42.059 0.072 0.000 0.903 175 L HN 0.166 nan 8.230 nan 0.000 0.435 176 W N 0.577 121.810 121.300 -0.111 0.000 2.379 176 W HA -0.174 4.175 4.660 -0.519 0.000 0.307 176 W C 2.761 179.253 176.519 -0.045 0.000 1.200 176 W CA 1.319 58.641 57.345 -0.040 0.000 1.297 176 W CB -0.169 29.347 29.460 0.093 0.000 1.140 176 W HN 0.001 nan 8.180 nan 0.000 0.507 177 K N -0.301 120.164 120.400 0.109 0.000 2.097 177 K HA -0.179 3.833 4.320 -0.514 0.000 0.205 177 K C 1.907 178.415 176.600 -0.155 0.000 1.050 177 K CA 1.515 57.752 56.287 -0.084 0.000 0.938 177 K CB -0.311 32.049 32.500 -0.234 0.000 0.718 177 K HN 0.132 nan 8.250 nan 0.000 0.442 178 M N -0.893 118.511 119.600 -0.327 0.000 2.156 178 M HA -0.051 4.121 4.480 -0.514 0.000 0.264 178 M C 0.944 176.769 176.300 -0.793 0.000 1.067 178 M CA 1.455 56.350 55.300 -0.674 0.000 1.131 178 M CB 0.166 31.957 32.600 -1.348 0.000 1.368 178 M HN 0.070 nan 8.290 nan 0.000 0.416 179 F N -3.008 116.831 119.950 -0.185 0.000 2.784 179 F HA 0.217 4.431 4.527 -0.521 0.000 0.323 179 F C 1.128 176.866 175.800 -0.103 0.000 1.085 179 F CA -0.188 57.684 58.000 -0.213 0.000 1.196 179 F CB 0.266 39.004 39.000 -0.437 0.000 1.053 179 F HN -0.067 nan 8.300 nan 0.000 0.578 180 F N 0.661 120.553 119.950 -0.098 0.000 2.678 180 F HA 0.319 4.540 4.527 -0.510 0.000 0.305 180 F C 0.227 175.989 175.800 -0.063 0.000 1.090 180 F CA -0.472 57.396 58.000 -0.221 0.000 1.272 180 F CB -0.230 38.362 39.000 -0.680 0.000 1.060 180 F HN -0.124 nan 8.300 nan 0.000 0.576 181 E N -0.128 120.197 120.200 0.208 0.000 2.293 181 E HA 0.334 4.376 4.350 -0.514 0.000 0.270 181 E C -0.864 175.892 176.600 0.260 0.000 0.879 181 E CA -1.017 55.535 56.400 0.252 0.000 0.756 181 E CB 2.316 32.219 29.700 0.339 0.000 1.208 181 E HN -0.272 nan 8.360 nan 0.000 0.428 182 K N 2.622 123.168 120.400 0.243 0.000 2.266 182 K HA 0.196 4.208 4.320 -0.514 0.000 0.274 182 K C -1.300 175.423 176.600 0.205 0.000 1.090 182 K CA -0.124 56.270 56.287 0.180 0.000 0.925 182 K CB 0.179 32.734 32.500 0.091 0.000 1.225 182 K HN 0.474 nan 8.250 nan 0.000 0.458 183 H N 2.920 122.036 119.070 0.076 0.000 2.459 183 H HA 0.046 4.296 4.556 -0.510 0.000 0.332 183 H C 0.580 175.948 175.328 0.065 0.000 1.094 183 H CA -0.443 55.655 56.048 0.083 0.000 1.224 183 H CB 2.032 31.876 29.762 0.136 0.000 1.449 183 H HN 0.777 nan 8.280 nan 0.000 0.484 184 E N 3.249 123.493 120.200 0.073 0.000 2.038 184 E HA -0.207 3.835 4.350 -0.514 0.000 0.195 184 E C 0.565 177.213 176.600 0.081 0.000 1.000 184 E CA 1.818 58.248 56.400 0.051 0.000 0.803 184 E CB 0.054 29.760 29.700 0.010 0.000 0.750 184 E HN 0.772 nan 8.360 nan 0.000 0.448 185 D N -1.315 119.154 120.400 0.115 0.000 2.349 185 D HA -0.120 4.212 4.640 -0.514 0.000 0.224 185 D C -0.025 176.401 176.300 0.211 0.000 1.029 185 D CA 0.090 54.166 54.000 0.127 0.000 0.879 185 D CB -0.272 40.592 40.800 0.106 0.000 0.906 185 D HN 0.226 nan 8.370 nan 0.000 0.528 186 Y N 0.526 120.873 120.300 0.078 0.000 2.287 186 Y HA 0.278 4.519 4.550 -0.514 0.000 0.325 186 Y C -1.531 174.402 175.900 0.056 0.000 1.139 186 Y CA -0.753 57.373 58.100 0.043 0.000 1.167 186 Y CB 1.238 39.693 38.460 -0.009 0.000 1.158 186 Y HN -0.307 nan 8.280 nan 0.000 0.434 187 Q N 6.492 126.125 119.800 -0.277 0.000 2.394 187 Q HA 0.233 4.264 4.340 -0.514 0.000 0.261 187 Q C -1.208 174.554 176.000 -0.398 0.000 1.023 187 Q CA -0.772 54.900 55.803 -0.219 0.000 0.720 187 Q CB 1.399 30.090 28.738 -0.080 0.000 1.241 187 Q HN 0.744 nan 8.270 nan 0.000 0.483 188 F N 3.271 122.853 119.950 -0.613 0.000 2.608 188 F HA 0.037 4.263 4.527 -0.502 0.000 0.380 188 F C 0.852 176.502 175.800 -0.250 0.000 1.083 188 F CA 1.002 58.681 58.000 -0.534 0.000 1.266 188 F CB 0.468 39.175 39.000 -0.487 0.000 1.076 188 F HN 0.455 nan 8.300 nan 0.000 0.574 189 N N 3.113 121.194 118.700 -1.032 0.000 2.116 189 N HA 0.138 4.569 4.740 -0.514 0.000 0.230 189 N C 0.487 175.539 175.510 -0.764 0.000 1.326 189 N CA 0.355 52.987 53.050 -0.697 0.000 0.867 189 N CB 0.668 38.945 38.487 -0.351 0.000 1.174 189 N HN 0.788 nan 8.380 nan 0.000 0.506 190 G N 0.558 108.549 108.800 -1.349 0.000 2.666 190 G HA2 0.409 4.061 3.960 -0.514 0.000 0.207 190 G HA3 0.409 4.061 3.960 -0.514 0.000 0.207 190 G C -0.603 174.152 174.900 -0.243 0.000 1.481 190 G CA -0.224 44.526 45.100 -0.583 0.000 1.071 190 G HN 0.130 nan 8.290 nan 0.000 0.572 191 L N -0.063 121.288 121.223 0.214 0.000 2.325 191 L HA 0.772 4.803 4.340 -0.514 0.000 0.281 191 L C 0.014 177.220 176.870 0.559 0.000 1.004 191 L CA -0.657 54.392 54.840 0.348 0.000 0.823 191 L CB 1.419 43.591 42.059 0.188 0.000 1.236 191 L HN 0.583 nan 8.230 nan 0.000 0.415 192 A N 5.033 128.223 122.820 0.618 0.000 2.258 192 A HA 0.584 4.596 4.320 -0.514 0.000 0.316 192 A C -1.700 176.129 177.584 0.408 0.000 1.279 192 A CA -0.405 51.933 52.037 0.502 0.000 0.876 192 A CB 0.346 19.667 19.000 0.536 0.000 1.170 192 A HN 0.746 nan 8.150 nan 0.000 0.520 193 W N 4.366 125.720 121.300 0.089 0.000 2.475 193 W HA 0.572 4.923 4.660 -0.514 0.000 0.320 193 W C -1.992 174.432 176.519 -0.158 0.000 1.022 193 W CA -1.557 55.718 57.345 -0.117 0.000 1.240 193 W CB 1.522 30.938 29.460 -0.075 0.000 1.328 193 W HN 0.523 nan 8.180 nan 0.000 0.439 194 L N 6.784 128.037 121.223 0.050 0.000 2.307 194 L HA 0.646 4.677 4.340 -0.514 0.000 0.284 194 L C -1.695 174.986 176.870 -0.316 0.000 1.023 194 L CA -0.265 54.490 54.840 -0.142 0.000 0.810 194 L CB 0.834 42.783 42.059 -0.182 0.000 1.231 194 L HN 0.187 nan 8.230 nan 0.000 0.423 195 F N 6.055 125.881 119.950 -0.207 0.000 2.477 195 F HA 0.611 4.821 4.527 -0.529 0.000 0.335 195 F C -0.665 175.118 175.800 -0.029 0.000 1.130 195 F CA -0.539 57.377 58.000 -0.141 0.000 0.948 195 F CB 1.904 40.794 39.000 -0.182 0.000 1.154 195 F HN 0.342 nan 8.300 nan 0.000 0.439 196 L N 3.340 124.703 121.223 0.234 0.000 2.409 196 L HA 0.860 4.892 4.340 -0.514 0.000 0.272 196 L C -0.497 176.570 176.870 0.328 0.000 0.980 196 L CA -0.230 54.792 54.840 0.304 0.000 0.826 196 L CB 1.839 44.133 42.059 0.392 0.000 1.268 196 L HN 0.581 nan 8.230 nan 0.000 0.407 197 G N 4.616 113.575 108.800 0.265 0.000 2.335 197 G HA2 0.615 4.266 3.960 -0.514 0.000 0.316 197 G HA3 0.615 4.266 3.960 -0.514 0.000 0.316 197 G C -1.093 173.926 174.900 0.199 0.000 1.129 197 G CA -0.152 45.089 45.100 0.236 0.000 0.899 197 G HN 0.947 nan 8.290 nan 0.000 0.448 198 V N 0.405 120.414 119.914 0.159 0.000 3.078 198 V HA 0.736 4.547 4.120 -0.514 0.000 0.311 198 V C -2.064 174.077 176.094 0.079 0.000 1.138 198 V CA -2.036 60.330 62.300 0.110 0.000 1.007 198 V CB 2.422 34.286 31.823 0.069 0.000 1.045 198 V HN 0.448 nan 8.190 nan 0.000 0.432 199 P HA 0.065 nan 4.420 nan 0.000 0.219 199 P C 0.549 177.854 177.300 0.009 0.000 1.154 199 P CA 1.632 64.757 63.100 0.041 0.000 0.826 199 P CB 0.248 31.978 31.700 0.051 0.000 0.795 200 T N -5.228 109.324 114.554 -0.004 0.000 2.865 200 T HA 0.420 4.461 4.350 -0.514 0.000 0.294 200 T C 0.997 175.668 174.700 -0.049 0.000 1.119 200 T CA -0.447 61.639 62.100 -0.023 0.000 1.007 200 T CB 1.238 70.094 68.868 -0.020 0.000 1.225 200 T HN -0.274 nan 8.240 nan 0.000 0.515 201 S N 0.654 116.320 115.700 -0.058 0.000 2.423 201 S HA -0.053 4.109 4.470 -0.514 0.000 0.231 201 S C 2.119 176.662 174.600 -0.096 0.000 1.014 201 S CA 1.224 59.370 58.200 -0.089 0.000 0.965 201 S CB -0.536 62.623 63.200 -0.069 0.000 0.785 201 S HN 0.923 nan 8.310 nan 0.000 0.495 202 S N 0.681 116.338 115.700 -0.072 0.000 2.555 202 S HA 0.121 4.283 4.470 -0.514 0.000 0.230 202 S C 1.215 175.764 174.600 -0.085 0.000 0.978 202 S CA 0.335 58.490 58.200 -0.075 0.000 0.934 202 S CB -0.086 63.080 63.200 -0.057 0.000 0.766 202 S HN 0.270 nan 8.310 nan 0.000 0.533 203 S N 0.746 116.398 115.700 -0.079 0.000 2.578 203 S HA 0.396 4.558 4.470 -0.514 0.000 0.231 203 S C 0.174 174.722 174.600 -0.087 0.000 0.994 203 S CA -0.486 57.672 58.200 -0.069 0.000 0.956 203 S CB -0.083 63.101 63.200 -0.027 0.000 0.870 203 S HN 0.434 nan 8.310 nan 0.000 0.494 204 L N 3.079 124.217 121.223 -0.141 0.000 2.485 204 L HA 0.216 4.248 4.340 -0.514 0.000 0.279 204 L C -0.354 176.437 176.870 -0.133 0.000 1.124 204 L CA -0.021 54.700 54.840 -0.199 0.000 0.888 204 L CB 0.115 41.940 42.059 -0.391 0.000 1.217 204 L HN 0.149 nan 8.230 nan 0.000 0.464 205 L N 5.541 126.742 121.223 -0.037 0.000 2.360 205 L HA 0.111 4.143 4.340 -0.514 0.000 0.276 205 L C 0.072 176.959 176.870 0.028 0.000 1.121 205 L CA -0.465 54.296 54.840 -0.132 0.000 0.845 205 L CB -0.106 41.912 42.059 -0.068 0.000 1.143 205 L HN 0.568 nan 8.230 nan 0.000 0.452 206 Y N 0.924 121.194 120.300 -0.051 0.000 4.177 206 Y HA -0.343 3.887 4.550 -0.533 0.000 0.227 206 Y C 1.774 177.505 175.900 -0.280 0.000 1.154 206 Y CA 1.004 58.932 58.100 -0.286 0.000 1.887 206 Y CB -1.836 36.263 38.460 -0.602 0.000 1.594 206 Y HN 0.634 nan 8.280 nan 0.000 0.668 207 K N 0.945 121.401 120.400 0.094 0.000 2.034 207 K HA -0.318 3.693 4.320 -0.514 0.000 0.214 207 K C 1.976 178.704 176.600 0.212 0.000 1.051 207 K CA 2.178 58.607 56.287 0.237 0.000 0.931 207 K CB -0.156 32.368 32.500 0.040 0.000 0.715 207 K HN 0.701 nan 8.250 nan 0.000 0.446 208 E N 0.361 120.614 120.200 0.090 0.000 2.077 208 E HA -0.209 3.833 4.350 -0.514 0.000 0.193 208 E C 1.770 178.434 176.600 0.107 0.000 0.989 208 E CA 1.399 57.850 56.400 0.086 0.000 0.800 208 E CB 0.083 29.804 29.700 0.035 0.000 0.746 208 E HN 0.382 nan 8.360 nan 0.000 0.452 209 E N -0.559 119.676 120.200 0.058 0.000 2.110 209 E HA -0.171 3.871 4.350 -0.514 0.000 0.193 209 E C 1.862 178.536 176.600 0.124 0.000 0.988 209 E CA 0.991 57.450 56.400 0.097 0.000 0.804 209 E CB -0.111 29.613 29.700 0.041 0.000 0.745 209 E HN 0.304 nan 8.360 nan 0.000 0.458 210 F N 1.354 121.448 119.950 0.240 0.000 2.186 210 F HA -0.077 4.132 4.527 -0.530 0.000 0.299 210 F C 2.102 178.049 175.800 0.246 0.000 1.090 210 F CA 0.911 59.056 58.000 0.243 0.000 1.307 210 F CB -0.526 38.707 39.000 0.389 0.000 1.019 210 F HN -0.003 nan 8.300 nan 0.000 0.489 211 E N 0.104 120.527 120.200 0.373 0.000 2.150 211 E HA -0.171 3.871 4.350 -0.514 0.000 0.193 211 E C 2.016 178.717 176.600 0.169 0.000 0.985 211 E CA 0.894 57.440 56.400 0.243 0.000 0.814 211 E CB -0.096 29.721 29.700 0.195 0.000 0.752 211 E HN 0.402 nan 8.360 nan 0.000 0.466 212 K N 0.196 120.698 120.400 0.170 0.000 2.097 212 K HA -0.055 3.957 4.320 -0.514 0.000 0.205 212 K C 2.088 178.763 176.600 0.125 0.000 1.050 212 K CA 1.118 57.493 56.287 0.147 0.000 0.938 212 K CB -0.037 32.579 32.500 0.194 0.000 0.718 212 K HN 0.120 nan 8.250 nan 0.000 0.442 213 M N 0.726 120.358 119.600 0.053 0.000 2.175 213 M HA -0.147 4.025 4.480 -0.514 0.000 0.264 213 M C 2.198 178.423 176.300 -0.126 0.000 1.063 213 M CA 1.310 56.479 55.300 -0.219 0.000 1.119 213 M CB -0.117 32.080 32.600 -0.672 0.000 1.377 213 M HN -0.086 nan 8.290 nan 0.000 0.415 214 K N 1.135 121.617 120.400 0.137 0.000 2.097 214 K HA -0.162 3.850 4.320 -0.514 0.000 0.205 214 K C 1.720 178.326 176.600 0.010 0.000 1.050 214 K CA 1.460 57.825 56.287 0.131 0.000 0.938 214 K CB -0.273 32.278 32.500 0.087 0.000 0.718 214 K HN 0.394 nan 8.250 nan 0.000 0.442 215 E N 0.094 120.310 120.200 0.027 0.000 2.347 215 E HA -0.158 3.884 4.350 -0.514 0.000 0.196 215 E C 1.002 177.604 176.600 0.002 0.000 1.008 215 E CA 0.871 57.279 56.400 0.013 0.000 0.852 215 E CB 0.163 29.882 29.700 0.031 0.000 0.783 215 E HN 0.281 nan 8.360 nan 0.000 0.505 216 K N -0.593 119.802 120.400 -0.008 0.000 2.335 216 K HA 0.200 4.211 4.320 -0.514 0.000 0.195 216 K C 0.459 177.041 176.600 -0.030 0.000 1.058 216 K CA 0.594 56.879 56.287 -0.003 0.000 0.988 216 K CB 1.034 33.555 32.500 0.035 0.000 0.880 216 K HN -0.013 nan 8.250 nan 0.000 0.513 217 A N 2.247 125.005 122.820 -0.104 0.000 3.355 217 A HA 0.243 4.254 4.320 -0.514 0.000 0.290 217 A C -2.154 175.364 177.584 -0.111 0.000 0.973 217 A CA -0.983 50.984 52.037 -0.117 0.000 0.933 217 A CB 0.357 19.197 19.000 -0.266 0.000 1.138 217 A HN -0.089 nan 8.150 nan 0.000 0.490 218 P HA -0.189 nan 4.420 nan 0.000 0.219 218 P C 0.768 178.001 177.300 -0.112 0.000 1.146 218 P CA 1.282 64.328 63.100 -0.090 0.000 0.808 218 P CB 0.550 32.211 31.700 -0.065 0.000 0.779 219 E N 1.023 121.173 120.200 -0.083 0.000 2.011 219 E HA -0.079 3.963 4.350 -0.514 0.000 0.191 219 E C 1.549 178.096 176.600 -0.089 0.000 0.979 219 E CA 1.129 57.478 56.400 -0.084 0.000 0.822 219 E CB -1.078 28.590 29.700 -0.052 0.000 0.782 219 E HN 0.419 nan 8.360 nan 0.000 0.459 220 N N 0.575 119.265 118.700 -0.017 0.000 2.434 220 N HA -0.061 4.371 4.740 -0.514 0.000 0.196 220 N C -0.429 175.186 175.510 0.176 0.000 1.183 220 N CA -0.002 53.093 53.050 0.074 0.000 0.849 220 N CB -0.313 38.256 38.487 0.138 0.000 0.992 220 N HN -0.035 nan 8.380 nan 0.000 0.460 221 F N 1.314 121.129 119.950 -0.226 0.000 2.499 221 F HA 0.510 4.722 4.527 -0.526 0.000 0.333 221 F C -0.691 174.895 175.800 -0.357 0.000 1.138 221 F CA -1.412 56.389 58.000 -0.332 0.000 0.945 221 F CB 1.194 39.753 39.000 -0.735 0.000 1.181 221 F HN -0.180 nan 8.300 nan 0.000 0.435 222 R N 5.573 125.529 120.500 -0.906 0.000 2.562 222 R HA 0.738 4.770 4.340 -0.514 0.000 0.298 222 R C -1.896 173.668 176.300 -1.227 0.000 0.961 222 R CA -1.284 54.154 56.100 -1.103 0.000 0.881 222 R CB 2.455 31.886 30.300 -1.448 0.000 1.159 222 R HN 0.625 nan 8.270 nan 0.000 0.450 223 L N 2.071 122.667 121.223 -1.046 0.000 2.409 223 L HA 0.454 4.486 4.340 -0.514 0.000 0.272 223 L C -1.564 174.861 176.870 -0.741 0.000 0.980 223 L CA -0.183 54.095 54.840 -0.936 0.000 0.826 223 L CB 2.018 43.493 42.059 -0.972 0.000 1.268 223 L HN 0.556 nan 8.230 nan 0.000 0.407 224 D N 4.952 124.910 120.400 -0.736 0.000 2.696 224 D HA 0.365 4.697 4.640 -0.514 0.000 0.251 224 D C -1.168 174.925 176.300 -0.346 0.000 1.188 224 D CA 0.013 53.711 54.000 -0.504 0.000 0.876 224 D CB 1.609 42.108 40.800 -0.502 0.000 1.334 224 D HN 0.202 nan 8.370 nan 0.000 0.540 225 F N 1.006 120.970 119.950 0.025 0.000 2.425 225 F HA 0.560 4.771 4.527 -0.527 0.000 0.331 225 F C 0.704 176.571 175.800 0.111 0.000 1.085 225 F CA -1.028 57.019 58.000 0.077 0.000 1.028 225 F CB 1.580 40.625 39.000 0.074 0.000 1.177 225 F HN 0.264 nan 8.300 nan 0.000 0.487 226 A N 2.275 125.298 122.820 0.339 0.000 2.586 226 A HA 0.611 4.623 4.320 -0.514 0.000 0.320 226 A C -1.311 176.366 177.584 0.155 0.000 1.281 226 A CA -0.545 51.627 52.037 0.224 0.000 0.775 226 A CB 0.050 19.189 19.000 0.231 0.000 1.122 226 A HN 0.490 nan 8.150 nan 0.000 0.470 227 V N 3.457 123.432 119.914 0.101 0.000 2.313 227 V HA 0.073 3.885 4.120 -0.514 0.000 0.252 227 V C 1.728 177.810 176.094 -0.021 0.000 1.112 227 V CA 0.641 62.964 62.300 0.038 0.000 0.984 227 V CB -0.159 31.675 31.823 0.018 0.000 1.157 227 V HN 1.060 nan 8.190 nan 0.000 0.493 228 S N 4.759 120.426 115.700 -0.055 0.000 2.387 228 S HA -0.206 3.955 4.470 -0.514 0.000 0.230 228 S C 1.522 176.009 174.600 -0.188 0.000 1.035 228 S CA 1.124 59.193 58.200 -0.219 0.000 1.014 228 S CB -0.240 62.797 63.200 -0.271 0.000 0.836 228 S HN 0.746 nan 8.310 nan 0.000 0.466 229 R N 0.498 120.946 120.500 -0.087 0.000 2.393 229 R HA 0.351 4.383 4.340 -0.514 0.000 0.244 229 R C 1.069 177.342 176.300 -0.043 0.000 0.920 229 R CA 0.300 56.363 56.100 -0.061 0.000 1.076 229 R CB 0.138 30.422 30.300 -0.026 0.000 1.119 229 R HN 0.602 nan 8.270 nan 0.000 0.524 230 E N 0.090 120.264 120.200 -0.042 0.000 2.444 230 E HA 0.070 4.111 4.350 -0.514 0.000 0.209 230 E C -0.032 176.554 176.600 -0.024 0.000 0.806 230 E CA 0.115 56.499 56.400 -0.027 0.000 1.240 230 E CB 0.754 30.443 29.700 -0.018 0.000 1.238 230 E HN 0.171 nan 8.360 nan 0.000 0.591 231 Q N 0.803 120.587 119.800 -0.027 0.000 2.215 231 Q HA 0.592 4.624 4.340 -0.514 0.000 0.256 231 Q C -1.107 174.870 176.000 -0.038 0.000 0.972 231 Q CA -0.514 55.279 55.803 -0.017 0.000 0.889 231 Q CB 3.147 31.891 28.738 0.011 0.000 1.281 231 Q HN -0.127 nan 8.270 nan 0.000 0.456 232 V N 1.793 121.693 119.914 -0.023 0.000 3.012 232 V HA 0.266 4.078 4.120 -0.514 0.000 0.307 232 V C -1.008 175.077 176.094 -0.014 0.000 1.166 232 V CA -0.753 61.529 62.300 -0.029 0.000 0.974 232 V CB 2.416 34.222 31.823 -0.028 0.000 1.040 232 V HN 0.987 nan 8.190 nan 0.000 0.428 233 N N 2.554 121.246 118.700 -0.013 0.000 2.374 233 N HA 0.113 4.544 4.740 -0.514 0.000 0.284 233 N C 0.768 176.273 175.510 -0.009 0.000 1.280 233 N CA 0.369 53.414 53.050 -0.007 0.000 0.963 233 N CB 0.087 38.572 38.487 -0.004 0.000 1.141 233 N HN 0.711 nan 8.380 nan 0.000 0.565 234 D N -0.961 119.433 120.400 -0.010 0.000 2.221 234 D HA -0.195 4.137 4.640 -0.514 0.000 0.204 234 D C 0.634 176.929 176.300 -0.008 0.000 0.982 234 D CA 1.594 55.588 54.000 -0.010 0.000 0.857 234 D CB -0.279 40.514 40.800 -0.012 0.000 0.934 234 D HN 0.662 nan 8.370 nan 0.000 0.475 235 K N -0.978 119.418 120.400 -0.007 0.000 2.404 235 K HA 0.325 4.337 4.320 -0.514 0.000 0.194 235 K C 1.189 177.787 176.600 -0.004 0.000 1.023 235 K CA 0.424 56.708 56.287 -0.004 0.000 1.094 235 K CB 0.561 33.060 32.500 -0.003 0.000 0.841 235 K HN 0.259 nan 8.250 nan 0.000 0.523 236 G N 1.770 110.566 108.800 -0.007 0.000 2.141 236 G HA2 -0.276 3.376 3.960 -0.514 0.000 0.242 236 G HA3 -0.276 3.376 3.960 -0.514 0.000 0.242 236 G C -0.509 174.384 174.900 -0.012 0.000 0.982 236 G CA -0.174 44.920 45.100 -0.009 0.000 0.662 236 G HN 0.376 nan 8.290 nan 0.000 0.527 237 E N 0.725 120.920 120.200 -0.008 0.000 2.354 237 E HA 0.411 4.452 4.350 -0.514 0.000 0.269 237 E C 0.476 177.049 176.600 -0.045 0.000 1.036 237 E CA -0.424 55.973 56.400 -0.005 0.000 0.876 237 E CB 0.837 30.548 29.700 0.018 0.000 1.009 237 E HN 0.318 nan 8.360 nan 0.000 0.416 238 K N 1.823 122.164 120.400 -0.099 0.000 2.489 238 K HA -0.031 3.980 4.320 -0.514 0.000 0.278 238 K C 0.043 176.479 176.600 -0.274 0.000 1.000 238 K CA 0.043 56.172 56.287 -0.264 0.000 1.012 238 K CB 0.272 32.449 32.500 -0.540 0.000 0.903 238 K HN 0.301 nan 8.250 nan 0.000 0.485 239 M N 4.914 124.385 119.600 -0.215 0.000 3.042 239 M HA 0.102 4.274 4.480 -0.514 0.000 0.283 239 M C -1.416 174.833 176.300 -0.086 0.000 1.473 239 M CA 0.195 55.442 55.300 -0.088 0.000 1.583 239 M CB -0.554 32.038 32.600 -0.013 0.000 1.221 239 M HN 0.317 nan 8.290 nan 0.000 0.518 240 Y N 1.583 121.917 120.300 0.057 0.000 2.334 240 Y HA 0.222 4.462 4.550 -0.518 0.000 0.325 240 Y C 1.495 177.438 175.900 0.070 0.000 1.308 240 Y CA -0.351 57.785 58.100 0.060 0.000 1.389 240 Y CB 0.387 38.872 38.460 0.041 0.000 1.328 240 Y HN 0.569 nan 8.280 nan 0.000 0.532 241 I N 0.896 121.625 120.570 0.265 0.000 2.194 241 I HA -0.366 3.496 4.170 -0.514 0.000 0.246 241 I C 2.236 178.394 176.117 0.067 0.000 1.093 241 I CA 1.715 63.114 61.300 0.164 0.000 1.355 241 I CB -0.151 37.925 38.000 0.127 0.000 1.046 241 I HN 0.757 nan 8.210 nan 0.000 0.413 242 Q N -0.336 119.497 119.800 0.055 0.000 2.224 242 Q HA -0.144 3.888 4.340 -0.514 0.000 0.203 242 Q C 1.802 177.810 176.000 0.013 0.000 0.970 242 Q CA 1.966 57.761 55.803 -0.013 0.000 0.865 242 Q CB -1.167 27.562 28.738 -0.013 0.000 0.922 242 Q HN 0.441 nan 8.270 nan 0.000 0.445 243 T N 1.157 115.760 114.554 0.081 0.000 2.857 243 T HA -0.070 3.971 4.350 -0.514 0.000 0.266 243 T C 1.794 176.536 174.700 0.071 0.000 1.048 243 T CA 1.380 63.522 62.100 0.070 0.000 1.139 243 T CB -0.076 68.846 68.868 0.090 0.000 0.874 243 T HN 0.256 nan 8.240 nan 0.000 0.455 244 R N 1.359 121.933 120.500 0.123 0.000 2.073 244 R HA 0.211 4.243 4.340 -0.514 0.000 0.229 244 R C 2.265 178.732 176.300 0.278 0.000 1.120 244 R CA 1.297 57.526 56.100 0.215 0.000 0.967 244 R CB -0.654 29.839 30.300 0.322 0.000 0.862 244 R HN 0.342 nan 8.270 nan 0.000 0.436 245 M N -0.153 119.497 119.600 0.084 0.000 2.202 245 M HA -0.082 4.090 4.480 -0.514 0.000 0.262 245 M C 2.143 178.455 176.300 0.019 0.000 1.063 245 M CA 1.793 57.015 55.300 -0.130 0.000 1.097 245 M CB -0.286 32.029 32.600 -0.475 0.000 1.382 245 M HN 0.318 nan 8.290 nan 0.000 0.413 246 A N 0.079 122.898 122.820 -0.001 0.000 2.070 246 A HA -0.189 3.822 4.320 -0.514 0.000 0.220 246 A C 1.936 179.509 177.584 -0.018 0.000 1.159 246 A CA 1.343 53.370 52.037 -0.017 0.000 0.656 246 A CB -0.590 18.395 19.000 -0.025 0.000 0.800 246 A HN 0.612 nan 8.150 nan 0.000 0.453 247 Q N -2.053 117.718 119.800 -0.049 0.000 2.436 247 Q HA -0.070 3.962 4.340 -0.514 0.000 0.209 247 Q C -0.058 175.751 176.000 -0.318 0.000 0.965 247 Q CA 0.843 56.511 55.803 -0.225 0.000 0.910 247 Q CB -0.044 28.468 28.738 -0.375 0.000 0.980 247 Q HN 0.893 nan 8.270 nan 0.000 0.491 248 Y N -1.503 118.874 120.300 0.128 0.000 2.716 248 Y HA 0.401 4.643 4.550 -0.513 0.000 0.260 248 Y C 1.359 177.323 175.900 0.106 0.000 1.141 248 Y CA -0.302 57.908 58.100 0.182 0.000 1.168 248 Y CB 0.031 38.686 38.460 0.326 0.000 1.189 248 Y HN 0.033 nan 8.280 nan 0.000 0.549 249 A N 0.529 123.439 122.820 0.149 0.000 1.873 249 A HA -0.283 3.728 4.320 -0.514 0.000 0.218 249 A C 2.261 179.939 177.584 0.156 0.000 1.193 249 A CA 2.323 54.415 52.037 0.091 0.000 0.629 249 A CB -0.432 18.575 19.000 0.012 0.000 0.826 249 A HN 0.549 nan 8.150 nan 0.000 0.447 250 E N -0.112 120.183 120.200 0.158 0.000 2.049 250 E HA -0.296 3.746 4.350 -0.514 0.000 0.198 250 E C 1.900 178.641 176.600 0.235 0.000 1.007 250 E CA 1.943 58.455 56.400 0.187 0.000 0.809 250 E CB -0.191 29.596 29.700 0.145 0.000 0.749 250 E HN 0.708 nan 8.360 nan 0.000 0.450 251 E N 0.747 121.104 120.200 0.261 0.000 2.051 251 E HA -0.163 3.878 4.350 -0.514 0.000 0.192 251 E C 2.283 179.050 176.600 0.278 0.000 0.991 251 E CA 1.364 57.942 56.400 0.296 0.000 0.799 251 E CB -0.247 29.710 29.700 0.429 0.000 0.748 251 E HN 0.299 nan 8.360 nan 0.000 0.449 252 L N -0.110 121.256 121.223 0.239 0.000 2.046 252 L HA -0.145 3.887 4.340 -0.514 0.000 0.208 252 L C 2.426 179.416 176.870 0.201 0.000 1.077 252 L CA 1.104 56.029 54.840 0.143 0.000 0.747 252 L CB -0.468 41.585 42.059 -0.010 0.000 0.896 252 L HN 0.412 nan 8.230 nan 0.000 0.432 253 W N 1.321 122.648 121.300 0.045 0.000 2.363 253 W HA -0.244 4.105 4.660 -0.518 0.000 0.296 253 W C 2.309 178.880 176.519 0.087 0.000 1.212 253 W CA 1.606 58.980 57.345 0.047 0.000 1.260 253 W CB 0.169 29.634 29.460 0.009 0.000 1.131 253 W HN 0.205 nan 8.180 nan 0.000 0.530 254 E N 0.817 121.039 120.200 0.036 0.000 2.077 254 E HA -0.201 3.841 4.350 -0.514 0.000 0.193 254 E C 2.269 178.839 176.600 -0.050 0.000 0.989 254 E CA 1.710 58.084 56.400 -0.043 0.000 0.800 254 E CB -0.858 28.887 29.700 0.075 0.000 0.746 254 E HN 0.319 nan 8.360 nan 0.000 0.452 255 L N -0.296 120.953 121.223 0.042 0.000 2.072 255 L HA -0.089 3.943 4.340 -0.514 0.000 0.205 255 L C 2.453 179.334 176.870 0.018 0.000 1.079 255 L CA 0.658 55.541 54.840 0.071 0.000 0.752 255 L CB -0.299 41.860 42.059 0.167 0.000 0.906 255 L HN 0.193 nan 8.230 nan 0.000 0.436 256 L N -0.250 120.965 121.223 -0.013 0.000 2.191 256 L HA -0.228 3.804 4.340 -0.514 0.000 0.212 256 L C 2.449 179.268 176.870 -0.086 0.000 1.103 256 L CA 1.263 56.099 54.840 -0.007 0.000 0.769 256 L CB -0.271 41.836 42.059 0.080 0.000 0.908 256 L HN 0.244 nan 8.230 nan 0.000 0.438 257 K N -0.331 119.907 120.400 -0.270 0.000 2.296 257 K HA -0.065 3.947 4.320 -0.514 0.000 0.200 257 K C 0.581 177.131 176.600 -0.083 0.000 1.048 257 K CA 0.346 56.490 56.287 -0.239 0.000 0.966 257 K CB 0.124 32.386 32.500 -0.398 0.000 0.754 257 K HN 0.060 nan 8.250 nan 0.000 0.466 258 K N 1.737 122.104 120.400 -0.054 0.000 2.355 258 K HA -0.054 3.958 4.320 -0.514 0.000 0.270 258 K C 0.730 177.321 176.600 -0.015 0.000 1.003 258 K CA 0.224 56.501 56.287 -0.016 0.000 0.957 258 K CB 0.573 33.082 32.500 0.015 0.000 0.939 258 K HN 0.122 nan 8.250 nan 0.000 0.482 259 D N 0.778 121.172 120.400 -0.010 0.000 2.355 259 D HA -0.115 4.216 4.640 -0.514 0.000 0.218 259 D C 0.012 176.281 176.300 -0.052 0.000 1.004 259 D CA 0.435 54.416 54.000 -0.031 0.000 0.880 259 D CB 0.034 40.831 40.800 -0.005 0.000 0.911 259 D HN 0.532 nan 8.370 nan 0.000 0.528 260 N N 0.282 118.987 118.700 0.007 0.000 2.273 260 N HA 0.003 4.434 4.740 -0.514 0.000 0.231 260 N C -0.667 174.926 175.510 0.138 0.000 1.134 260 N CA -0.311 52.797 53.050 0.096 0.000 0.856 260 N CB 0.037 38.617 38.487 0.155 0.000 1.068 260 N HN -0.191 nan 8.380 nan 0.000 0.510 261 T N 1.304 115.850 114.554 -0.014 0.000 2.767 261 T HA 0.430 4.471 4.350 -0.514 0.000 0.288 261 T C -0.983 173.657 174.700 -0.100 0.000 0.963 261 T CA -0.151 61.994 62.100 0.074 0.000 1.019 261 T CB 0.340 69.254 68.868 0.077 0.000 0.923 261 T HN 0.029 nan 8.240 nan 0.000 0.468 262 F N 2.080 122.135 119.950 0.175 0.000 2.482 262 F HA 0.568 4.783 4.527 -0.519 0.000 0.331 262 F C -0.074 175.811 175.800 0.142 0.000 1.115 262 F CA -1.012 57.078 58.000 0.150 0.000 0.955 262 F CB 1.599 40.760 39.000 0.267 0.000 1.136 262 F HN 0.184 nan 8.300 nan 0.000 0.452 263 V N 3.895 123.869 119.914 0.100 0.000 2.459 263 V HA 0.420 4.232 4.120 -0.514 0.000 0.295 263 V C -1.083 174.826 176.094 -0.307 0.000 1.029 263 V CA -1.000 61.260 62.300 -0.067 0.000 0.874 263 V CB 1.434 33.104 31.823 -0.255 0.000 0.985 263 V HN 0.530 nan 8.190 nan 0.000 0.438 264 Y N 3.861 124.088 120.300 -0.122 0.000 2.409 264 Y HA 0.707 4.935 4.550 -0.537 0.000 0.343 264 Y C 0.033 175.907 175.900 -0.044 0.000 0.973 264 Y CA -0.719 57.373 58.100 -0.014 0.000 1.064 264 Y CB 2.127 40.736 38.460 0.249 0.000 1.207 264 Y HN 0.528 nan 8.280 nan 0.000 0.452 265 M N 4.056 123.734 119.600 0.129 0.000 2.327 265 M HA 0.669 4.841 4.480 -0.514 0.000 0.298 265 M C -1.961 174.454 176.300 0.193 0.000 1.065 265 M CA -0.328 55.039 55.300 0.112 0.000 0.916 265 M CB 1.413 33.948 32.600 -0.108 0.000 1.630 265 M HN 0.873 nan 8.290 nan 0.000 0.442 266 C N 3.951 123.391 119.300 0.234 0.000 2.880 266 C HA 0.983 5.134 4.460 -0.514 0.000 0.320 266 C C 0.152 175.188 174.990 0.075 0.000 1.176 266 C CA 1.029 60.084 59.018 0.061 0.000 1.390 266 C CB 1.072 28.687 27.740 -0.208 0.000 1.846 266 C HN 1.174 nan 8.230 nan 0.000 0.478 267 G N 3.677 112.498 108.800 0.035 0.000 2.217 267 G HA2 0.087 3.739 3.960 -0.514 0.000 0.173 267 G HA3 0.087 3.739 3.960 -0.514 0.000 0.173 267 G C -1.167 173.757 174.900 0.041 0.000 1.324 267 G CA -0.470 44.661 45.100 0.052 0.000 1.225 267 G HN 0.951 nan 8.290 nan 0.000 0.494 268 L N 1.521 122.773 121.223 0.048 0.000 2.485 268 L HA 0.177 4.209 4.340 -0.514 0.000 0.275 268 L C 2.158 179.043 176.870 0.024 0.000 1.207 268 L CA 0.153 55.011 54.840 0.031 0.000 0.855 268 L CB 0.722 42.798 42.059 0.028 0.000 1.114 268 L HN 0.749 nan 8.230 nan 0.000 0.485 269 K N 2.477 122.886 120.400 0.014 0.000 2.103 269 K HA -0.152 3.860 4.320 -0.514 0.000 0.207 269 K C 1.702 178.311 176.600 0.014 0.000 1.048 269 K CA 1.588 57.885 56.287 0.015 0.000 0.930 269 K CB -0.115 32.389 32.500 0.006 0.000 0.716 269 K HN 0.944 nan 8.250 nan 0.000 0.444 270 G N 1.631 110.430 108.800 -0.002 0.000 2.484 270 G HA2 -0.208 3.443 3.960 -0.514 0.000 0.218 270 G HA3 -0.208 3.443 3.960 -0.514 0.000 0.218 270 G C 1.459 176.344 174.900 -0.024 0.000 1.130 270 G CA 0.663 45.752 45.100 -0.019 0.000 0.784 270 G HN 0.468 nan 8.290 nan 0.000 0.543 271 M N -0.098 119.497 119.600 -0.008 0.000 2.358 271 M HA 0.103 4.274 4.480 -0.514 0.000 0.264 271 M C 2.014 178.333 176.300 0.033 0.000 1.064 271 M CA 2.038 57.337 55.300 -0.001 0.000 1.093 271 M CB -0.377 32.241 32.600 0.029 0.000 1.401 271 M HN 0.214 nan 8.290 nan 0.000 0.440 272 E N 1.284 121.520 120.200 0.059 0.000 2.118 272 E HA -0.219 3.823 4.350 -0.514 0.000 0.195 272 E C 2.117 178.786 176.600 0.115 0.000 0.992 272 E CA 1.578 58.047 56.400 0.115 0.000 0.804 272 E CB 0.024 29.793 29.700 0.114 0.000 0.741 272 E HN 0.638 nan 8.360 nan 0.000 0.458 273 K N -0.687 119.748 120.400 0.059 0.000 2.031 273 K HA -0.069 3.942 4.320 -0.514 0.000 0.205 273 K C 2.146 178.761 176.600 0.025 0.000 1.049 273 K CA 1.167 57.481 56.287 0.044 0.000 0.939 273 K CB -0.274 32.235 32.500 0.015 0.000 0.717 273 K HN 0.216 nan 8.250 nan 0.000 0.438 274 G N 1.333 110.129 108.800 -0.006 0.000 2.432 274 G HA2 -0.209 3.442 3.960 -0.514 0.000 0.219 274 G HA3 -0.209 3.442 3.960 -0.514 0.000 0.219 274 G C 1.471 176.363 174.900 -0.013 0.000 1.135 274 G CA 0.702 45.790 45.100 -0.021 0.000 0.767 274 G HN 0.246 nan 8.290 nan 0.000 0.550 275 I N 0.524 121.105 120.570 0.019 0.000 2.286 275 I HA -0.076 3.786 4.170 -0.514 0.000 0.245 275 I C 2.207 178.329 176.117 0.007 0.000 1.104 275 I CA 0.929 62.244 61.300 0.025 0.000 1.397 275 I CB -0.134 37.926 38.000 0.100 0.000 1.072 275 I HN -0.005 nan 8.210 nan 0.000 0.417 276 D N 0.901 121.352 120.400 0.085 0.000 2.178 276 D HA -0.172 4.159 4.640 -0.514 0.000 0.201 276 D C 1.725 177.974 176.300 -0.086 0.000 0.980 276 D CA 1.143 55.186 54.000 0.071 0.000 0.842 276 D CB -0.259 40.677 40.800 0.227 0.000 0.948 276 D HN 0.254 nan 8.370 nan 0.000 0.472 277 D N -0.001 120.368 120.400 -0.051 0.000 2.097 277 D HA -0.126 4.206 4.640 -0.514 0.000 0.195 277 D C 2.096 178.309 176.300 -0.146 0.000 0.989 277 D CA 0.388 54.343 54.000 -0.075 0.000 0.827 277 D CB -0.210 40.564 40.800 -0.044 0.000 0.966 277 D HN 0.169 nan 8.370 nan 0.000 0.456 278 I N 0.589 121.063 120.570 -0.159 0.000 2.226 278 I HA -0.215 3.647 4.170 -0.514 0.000 0.245 278 I C 2.109 178.024 176.117 -0.337 0.000 1.100 278 I CA 0.991 62.172 61.300 -0.198 0.000 1.374 278 I CB -0.131 37.776 38.000 -0.154 0.000 1.057 278 I HN -0.044 nan 8.210 nan 0.000 0.413 279 M N -1.182 118.113 119.600 -0.508 0.000 2.254 279 M HA -0.064 4.108 4.480 -0.514 0.000 0.265 279 M C 2.448 178.194 176.300 -0.924 0.000 1.066 279 M CA 1.134 55.866 55.300 -0.946 0.000 1.123 279 M CB -1.363 30.167 32.600 -1.782 0.000 1.388 279 M HN 0.100 nan 8.290 nan 0.000 0.425 280 V N 0.139 119.698 119.914 -0.591 0.000 2.490 280 V HA -0.233 3.578 4.120 -0.514 0.000 0.250 280 V C 2.243 178.189 176.094 -0.248 0.000 1.061 280 V CA 1.952 64.107 62.300 -0.242 0.000 1.064 280 V CB -0.316 31.480 31.823 -0.045 0.000 0.670 280 V HN 0.454 nan 8.190 nan 0.000 0.461 281 S N -0.220 115.310 115.700 -0.283 0.000 2.371 281 S HA -0.050 4.112 4.470 -0.514 0.000 0.224 281 S C 1.807 176.192 174.600 -0.358 0.000 1.029 281 S CA 1.340 59.389 58.200 -0.251 0.000 0.978 281 S CB -0.250 62.830 63.200 -0.200 0.000 0.833 281 S HN 0.498 nan 8.310 nan 0.000 0.466 282 L N 1.338 122.247 121.223 -0.522 0.000 1.994 282 L HA -0.144 3.887 4.340 -0.514 0.000 0.208 282 L C 2.888 179.078 176.870 -1.134 0.000 1.071 282 L CA 1.390 55.753 54.840 -0.795 0.000 0.745 282 L CB -0.733 40.785 42.059 -0.901 0.000 0.892 282 L HN 0.348 nan 8.230 nan 0.000 0.431 283 A N -0.249 121.853 122.820 -1.197 0.000 1.933 283 A HA -0.174 3.837 4.320 -0.514 0.000 0.218 283 A C 2.491 179.877 177.584 -0.330 0.000 1.175 283 A CA 1.716 53.256 52.037 -0.829 0.000 0.628 283 A CB -0.708 18.138 19.000 -0.257 0.000 0.814 283 A HN 0.439 nan 8.150 nan 0.000 0.444 284 A N -0.054 122.605 122.820 -0.270 0.000 1.877 284 A HA -0.148 3.864 4.320 -0.514 0.000 0.216 284 A C 1.962 179.463 177.584 -0.140 0.000 1.186 284 A CA 1.833 53.782 52.037 -0.147 0.000 0.620 284 A CB -0.349 18.577 19.000 -0.123 0.000 0.822 284 A HN 0.331 nan 8.150 nan 0.000 0.443 285 K N -0.013 120.272 120.400 -0.191 0.000 2.362 285 K HA -0.102 3.910 4.320 -0.514 0.000 0.200 285 K C 0.626 177.170 176.600 -0.094 0.000 1.046 285 K CA 1.394 57.601 56.287 -0.135 0.000 0.952 285 K CB -0.546 31.865 32.500 -0.148 0.000 0.753 285 K HN 0.570 nan 8.250 nan 0.000 0.466 286 D N -0.435 119.896 120.400 -0.115 0.000 2.340 286 D HA 0.111 4.443 4.640 -0.514 0.000 0.217 286 D C 0.399 176.721 176.300 0.036 0.000 1.081 286 D CA 0.435 54.448 54.000 0.021 0.000 0.842 286 D CB 0.231 41.147 40.800 0.193 0.000 0.934 286 D HN 0.292 nan 8.370 nan 0.000 0.511 287 G N 0.878 109.673 108.800 -0.010 0.000 2.221 287 G HA2 -0.220 3.432 3.960 -0.514 0.000 0.265 287 G HA3 -0.220 3.432 3.960 -0.514 0.000 0.265 287 G C 0.040 174.949 174.900 0.015 0.000 1.041 287 G CA 0.240 45.341 45.100 0.001 0.000 0.807 287 G HN 0.295 nan 8.290 nan 0.000 0.502 288 I N -0.347 120.235 120.570 0.020 0.000 2.646 288 I HA 0.485 4.346 4.170 -0.514 0.000 0.299 288 I C -0.489 175.667 176.117 0.066 0.000 1.036 288 I CA -1.638 59.695 61.300 0.056 0.000 1.074 288 I CB 1.900 39.982 38.000 0.138 0.000 1.258 288 I HN 0.106 nan 8.210 nan 0.000 0.430 289 D N 3.834 124.289 120.400 0.092 0.000 2.373 289 D HA 0.091 4.423 4.640 -0.514 0.000 0.227 289 D C 0.788 177.202 176.300 0.190 0.000 1.091 289 D CA -0.355 53.707 54.000 0.102 0.000 0.840 289 D CB 0.955 41.786 40.800 0.051 0.000 1.060 289 D HN 0.556 nan 8.370 nan 0.000 0.502 290 W N 4.383 125.687 121.300 0.005 0.000 2.350 290 W HA -0.217 4.130 4.660 -0.522 0.000 0.289 290 W C 0.731 177.235 176.519 -0.026 0.000 1.215 290 W CA 0.334 57.689 57.345 0.017 0.000 1.236 290 W CB 0.173 29.592 29.460 -0.068 0.000 1.130 290 W HN 0.450 nan 8.180 nan 0.000 0.541 291 I N 1.246 121.756 120.570 -0.100 0.000 2.226 291 I HA -0.282 3.579 4.170 -0.514 0.000 0.245 291 I C 2.200 178.175 176.117 -0.236 0.000 1.100 291 I CA 1.754 62.930 61.300 -0.207 0.000 1.374 291 I CB -1.071 36.883 38.000 -0.078 0.000 1.057 291 I HN -0.155 nan 8.210 nan 0.000 0.413 292 E N -1.024 119.102 120.200 -0.123 0.000 2.086 292 E HA -0.145 3.897 4.350 -0.514 0.000 0.190 292 E C 2.082 178.633 176.600 -0.082 0.000 0.975 292 E CA 0.733 57.083 56.400 -0.084 0.000 0.813 292 E CB -0.430 29.264 29.700 -0.011 0.000 0.768 292 E HN 0.436 nan 8.360 nan 0.000 0.457 293 Y N 1.583 121.757 120.300 -0.211 0.000 2.181 293 Y HA -0.130 4.114 4.550 -0.511 0.000 0.288 293 Y C 2.091 177.697 175.900 -0.490 0.000 1.146 293 Y CA 1.663 59.639 58.100 -0.207 0.000 1.164 293 Y CB -0.114 38.375 38.460 0.048 0.000 0.982 293 Y HN -0.058 nan 8.280 nan 0.000 0.515 294 K N 0.064 119.849 120.400 -1.026 0.000 2.097 294 K HA -0.215 3.796 4.320 -0.514 0.000 0.206 294 K C 2.487 178.639 176.600 -0.747 0.000 1.049 294 K CA 1.215 56.667 56.287 -1.392 0.000 0.933 294 K CB -0.212 31.178 32.500 -1.851 0.000 0.717 294 K HN 0.178 nan 8.250 nan 0.000 0.442 295 R N 0.251 120.450 120.500 -0.501 0.000 2.091 295 R HA -0.120 3.912 4.340 -0.514 0.000 0.238 295 R C 1.759 177.921 176.300 -0.231 0.000 1.136 295 R CA 2.128 58.053 56.100 -0.291 0.000 0.959 295 R CB -0.467 29.714 30.300 -0.198 0.000 0.856 295 R HN 0.260 nan 8.270 nan 0.000 0.437 296 T N 1.864 116.275 114.554 -0.239 0.000 2.708 296 T HA -0.113 3.928 4.350 -0.514 0.000 0.266 296 T C 1.976 176.542 174.700 -0.223 0.000 1.037 296 T CA 1.330 63.327 62.100 -0.172 0.000 1.146 296 T CB -0.227 68.588 68.868 -0.087 0.000 0.865 296 T HN 0.175 nan 8.240 nan 0.000 0.435 297 L N 0.471 121.460 121.223 -0.391 0.000 2.012 297 L HA -0.159 3.873 4.340 -0.514 0.000 0.210 297 L C 2.732 179.525 176.870 -0.128 0.000 1.073 297 L CA 1.554 56.208 54.840 -0.311 0.000 0.748 297 L CB -0.484 41.338 42.059 -0.396 0.000 0.891 297 L HN 0.238 nan 8.230 nan 0.000 0.431 298 K N 0.499 120.825 120.400 -0.124 0.000 2.032 298 K HA -0.229 3.782 4.320 -0.514 0.000 0.209 298 K C 2.079 178.670 176.600 -0.014 0.000 1.048 298 K CA 1.968 58.247 56.287 -0.013 0.000 0.927 298 K CB -0.152 32.324 32.500 -0.041 0.000 0.712 298 K HN 0.395 nan 8.250 nan 0.000 0.441 299 K N 0.146 120.518 120.400 -0.047 0.000 2.288 299 K HA 0.026 4.038 4.320 -0.514 0.000 0.201 299 K C 1.701 178.301 176.600 0.000 0.000 1.048 299 K CA 1.281 57.557 56.287 -0.019 0.000 0.956 299 K CB 0.056 32.539 32.500 -0.028 0.000 0.746 299 K HN 0.016 nan 8.250 nan 0.000 0.461 300 A N 1.621 124.427 122.820 -0.024 0.000 2.259 300 A HA 0.036 4.048 4.320 -0.514 0.000 0.208 300 A C -0.165 177.433 177.584 0.023 0.000 1.201 300 A CA 0.290 52.319 52.037 -0.012 0.000 0.824 300 A CB -0.448 18.512 19.000 -0.067 0.000 0.838 300 A HN 0.508 nan 8.150 nan 0.000 0.485 301 E N -1.689 118.542 120.200 0.051 0.000 2.694 301 E HA -0.255 3.787 4.350 -0.514 0.000 0.272 301 E C 0.206 176.891 176.600 0.143 0.000 1.040 301 E CA 0.938 57.414 56.400 0.125 0.000 0.809 301 E CB -1.717 28.113 29.700 0.216 0.000 1.389 301 E HN 0.860 nan 8.360 nan 0.000 0.413 302 Q N -0.592 119.205 119.800 -0.004 0.000 2.171 302 Q HA 0.129 4.161 4.340 -0.514 0.000 0.218 302 Q C -0.169 175.866 176.000 0.058 0.000 0.822 302 Q CA -0.106 55.641 55.803 -0.094 0.000 0.987 302 Q CB 0.823 29.354 28.738 -0.344 0.000 1.144 302 Q HN 0.373 nan 8.270 nan 0.000 0.494 303 W N 2.148 123.367 121.300 -0.136 0.000 2.481 303 W HA 0.354 4.728 4.660 -0.477 0.000 0.285 303 W C -1.738 174.717 176.519 -0.106 0.000 1.017 303 W CA -0.486 56.796 57.345 -0.105 0.000 1.499 303 W CB 0.685 30.085 29.460 -0.100 0.000 1.381 303 W HN -0.033 nan 8.180 nan 0.000 0.390 304 N N 4.146 122.633 118.700 -0.355 0.000 2.425 304 N HA 0.387 4.819 4.740 -0.514 0.000 0.268 304 N C -0.882 174.514 175.510 -0.190 0.000 0.991 304 N CA -0.262 52.638 53.050 -0.249 0.000 0.931 304 N CB 2.694 40.938 38.487 -0.405 0.000 1.130 304 N HN -0.018 nan 8.380 nan 0.000 0.493 305 V N 1.396 121.280 119.914 -0.051 0.000 2.540 305 V HA 0.390 4.202 4.120 -0.514 0.000 0.302 305 V C -0.046 176.070 176.094 0.036 0.000 1.035 305 V CA -0.685 61.611 62.300 -0.007 0.000 0.873 305 V CB 2.215 34.064 31.823 0.044 0.000 0.992 305 V HN 0.633 nan 8.190 nan 0.000 0.428 306 E N 3.051 123.273 120.200 0.035 0.000 2.621 306 E HA 0.559 4.601 4.350 -0.514 0.000 0.263 306 E C -1.312 175.294 176.600 0.010 0.000 1.033 306 E CA -0.247 56.166 56.400 0.020 0.000 0.778 306 E CB 1.851 31.556 29.700 0.008 0.000 1.426 306 E HN 0.697 nan 8.360 nan 0.000 0.394 307 V N 0.403 120.328 119.914 0.017 0.000 2.914 307 V HA 0.926 4.738 4.120 -0.514 0.000 0.314 307 V C -0.277 175.821 176.094 0.006 0.000 1.084 307 V CA -0.514 61.795 62.300 0.016 0.000 0.963 307 V CB 1.730 33.572 31.823 0.032 0.000 1.025 307 V HN 0.517 nan 8.190 nan 0.000 0.432 308 S N 0.000 115.700 115.700 -0.001 0.000 2.498 308 S HA 0.000 4.162 4.470 -0.514 0.000 0.327 308 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 308 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517