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 3epf_1_2 DATA FIRST_RESID 10 DATA SEQUENCE SVRVMQLTLG NSTITTQEAA NSVVAYGRWP EYIKDSEANP VDQPTEPDVA DATA SEQUENCE ACRFYTLDTV TWRKESRGWW WKLPDALKDM GLFGQNMFYH YLGRAGYTVH DATA SEQUENCE VQCNASKFHQ GALGVFAVPE MCLAGDSTTH MFTKYENANP GEKGGEFKGS DATA SEQUENCE FTLDTNATNP ARNFCPVDYL FGSGVLAGNA FVYPHQIINL RTNNCATLVL DATA SEQUENCE PYVNSLSIDS MTKHNNWGIA ILPLAPLDFA TESSTEIPIT LTIAPMCCEF DATA SEQUENCE NGLRNITVPR TQ 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.601 174.600 0.002 0.000 1.055 10 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 10 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 11 V N 1.550 121.465 119.914 0.003 0.000 2.688 11 V HA -0.134 3.986 4.120 -0.000 0.000 0.256 11 V C 2.439 178.536 176.094 0.005 0.000 1.084 11 V CA 2.195 64.498 62.300 0.005 0.000 1.103 11 V CB -1.338 30.488 31.823 0.005 0.000 0.688 11 V HN 0.767 nan 8.190 nan 0.000 0.480 12 R N -0.586 119.916 120.500 0.003 0.000 2.223 12 R HA 0.202 4.542 4.340 -0.000 0.000 0.198 12 R C 0.183 176.484 176.300 0.002 0.000 0.984 12 R CA 0.152 56.254 56.100 0.003 0.000 1.018 12 R CB 0.227 30.527 30.300 0.001 0.000 0.945 12 R HN 0.373 nan 8.270 nan 0.000 0.479 13 V N 2.045 121.959 119.914 -0.000 0.000 2.459 13 V HA 0.433 4.553 4.120 -0.000 0.000 0.295 13 V C -0.183 175.908 176.094 -0.006 0.000 1.029 13 V CA -0.353 61.945 62.300 -0.005 0.000 0.874 13 V CB 1.658 33.476 31.823 -0.007 0.000 0.985 13 V HN 0.131 nan 8.190 nan 0.000 0.438 14 M N 3.598 123.190 119.600 -0.013 0.000 2.683 14 M HA 0.546 5.026 4.480 -0.000 0.000 0.274 14 M C -1.300 174.975 176.300 -0.042 0.000 1.272 14 M CA -0.573 54.716 55.300 -0.018 0.000 0.833 14 M CB 3.058 35.651 32.600 -0.012 0.000 1.708 14 M HN 0.663 nan 8.290 nan 0.000 0.463 15 Q N 1.957 121.734 119.800 -0.039 0.000 2.268 15 Q HA 0.653 4.993 4.340 -0.000 0.000 0.266 15 Q C -2.353 173.629 176.000 -0.031 0.000 1.006 15 Q CA -0.509 55.261 55.803 -0.054 0.000 0.824 15 Q CB 2.217 30.933 28.738 -0.036 0.000 1.306 15 Q HN 0.729 nan 8.270 nan 0.000 0.424 16 L N 2.872 124.063 121.223 -0.053 0.000 2.333 16 L HA 0.625 4.965 4.340 -0.000 0.000 0.280 16 L C -0.679 176.274 176.870 0.138 0.000 1.004 16 L CA -0.628 54.246 54.840 0.056 0.000 0.820 16 L CB 2.197 44.287 42.059 0.051 0.000 1.247 16 L HN 0.598 nan 8.230 nan 0.000 0.416 17 T N 4.686 119.331 114.554 0.150 0.000 2.809 17 T HA 0.652 5.002 4.350 -0.000 0.000 0.284 17 T C -0.480 174.274 174.700 0.089 0.000 0.992 17 T CA -0.358 61.819 62.100 0.128 0.000 0.957 17 T CB 1.292 70.193 68.868 0.054 0.000 0.942 17 T HN 0.312 nan 8.240 nan 0.000 0.439 18 L N 2.989 124.241 121.223 0.048 0.000 2.441 18 L HA 0.585 4.925 4.340 -0.000 0.000 0.270 18 L C 0.989 177.798 176.870 -0.101 0.000 0.973 18 L CA -0.435 54.334 54.840 -0.118 0.000 0.842 18 L CB 1.429 43.225 42.059 -0.437 0.000 1.239 18 L HN 0.952 nan 8.230 nan 0.000 0.406 19 G N 3.568 112.329 108.800 -0.066 0.000 2.596 19 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.304 19 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.304 19 G C 0.444 175.328 174.900 -0.025 0.000 1.189 19 G CA 0.684 45.755 45.100 -0.049 0.000 0.986 19 G HN 0.915 nan 8.290 nan 0.000 0.548 20 N N 1.077 119.760 118.700 -0.029 0.000 2.251 20 N HA 0.331 5.071 4.740 -0.000 0.000 0.217 20 N C 0.356 175.867 175.510 0.002 0.000 1.124 20 N CA 0.956 53.999 53.050 -0.011 0.000 0.843 20 N CB 0.218 38.698 38.487 -0.011 0.000 1.024 20 N HN 1.212 nan 8.380 nan 0.000 0.501 21 S N -1.439 114.276 115.700 0.025 0.000 2.500 21 S HA 0.688 5.158 4.470 -0.000 0.000 0.301 21 S C -0.570 174.117 174.600 0.145 0.000 1.092 21 S CA -0.598 57.653 58.200 0.084 0.000 1.030 21 S CB 1.948 65.232 63.200 0.140 0.000 1.031 21 S HN 0.034 nan 8.310 nan 0.000 0.483 22 T N 2.913 117.498 114.554 0.051 0.000 2.876 22 T HA 0.595 4.945 4.350 -0.000 0.000 0.289 22 T C -0.717 173.897 174.700 -0.144 0.000 1.014 22 T CA -0.522 61.576 62.100 -0.004 0.000 0.986 22 T CB 0.778 69.638 68.868 -0.014 0.000 1.021 22 T HN 0.667 nan 8.240 nan 0.000 0.458 23 I N 3.052 123.464 120.570 -0.263 0.000 2.465 23 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 23 I C 0.274 176.223 176.117 -0.279 0.000 1.014 23 I CA -0.797 60.260 61.300 -0.404 0.000 1.093 23 I CB 2.236 39.731 38.000 -0.841 0.000 1.267 23 I HN 0.678 nan 8.210 nan 0.000 0.431 24 T N 0.877 115.311 114.554 -0.200 0.000 2.887 24 T HA 0.670 5.020 4.350 -0.000 0.000 0.288 24 T C -0.519 174.125 174.700 -0.094 0.000 1.021 24 T CA -0.753 61.272 62.100 -0.126 0.000 1.000 24 T CB 2.249 71.071 68.868 -0.077 0.000 1.034 24 T HN 0.582 nan 8.240 nan 0.000 0.467 25 T N 0.743 115.264 114.554 -0.056 0.000 2.956 25 T HA 0.400 4.750 4.350 -0.000 0.000 0.312 25 T C -0.369 174.325 174.700 -0.010 0.000 1.151 25 T CA -0.586 61.507 62.100 -0.010 0.000 1.024 25 T CB 1.961 70.856 68.868 0.045 0.000 1.140 25 T HN 0.720 nan 8.240 nan 0.000 0.473 26 Q N 1.711 121.507 119.800 -0.006 0.000 2.189 26 Q HA 0.276 4.616 4.340 -0.000 0.000 0.223 26 Q C -0.239 175.759 176.000 -0.003 0.000 0.828 26 Q CA 0.052 55.851 55.803 -0.007 0.000 0.967 26 Q CB 1.200 29.932 28.738 -0.009 0.000 1.139 26 Q HN 0.648 nan 8.270 nan 0.000 0.497 27 E N 0.898 121.098 120.200 -0.001 0.000 3.909 27 E HA 0.372 4.722 4.350 -0.000 0.000 0.236 27 E C -1.192 175.407 176.600 -0.000 0.000 1.222 27 E CA -0.274 56.126 56.400 -0.001 0.000 1.205 27 E CB 1.247 30.944 29.700 -0.005 0.000 1.249 27 E HN 0.187 nan 8.360 nan 0.000 0.411 28 A N 0.623 123.447 122.820 0.005 0.000 2.248 28 A HA 0.829 5.149 4.320 -0.000 0.000 0.316 28 A C 0.234 177.819 177.584 0.001 0.000 1.101 28 A CA -0.250 51.792 52.037 0.007 0.000 0.875 28 A CB 0.988 20.001 19.000 0.021 0.000 1.207 28 A HN 0.365 nan 8.150 nan 0.000 0.504 29 A N 1.349 124.167 122.820 -0.003 0.000 3.129 29 A HA 0.556 4.876 4.320 -0.000 0.000 0.282 29 A C 0.261 177.842 177.584 -0.004 0.000 0.948 29 A CA -0.106 51.929 52.037 -0.003 0.000 1.027 29 A CB -0.698 18.299 19.000 -0.005 0.000 1.123 29 A HN 1.147 nan 8.150 nan 0.000 0.485 30 N N -0.261 118.441 118.700 0.003 0.000 6.681 30 N HA -0.175 4.565 4.740 -0.000 0.000 0.407 30 N C -0.365 175.149 175.510 0.006 0.000 0.934 30 N CA 1.322 54.377 53.050 0.007 0.000 1.206 30 N CB -0.725 37.763 38.487 0.003 0.000 0.835 30 N HN 0.906 nan 8.380 nan 0.000 0.310 31 S N -0.824 114.883 115.700 0.011 0.000 2.564 31 S HA 0.698 5.168 4.470 -0.000 0.000 0.274 31 S C -0.714 173.880 174.600 -0.011 0.000 1.124 31 S CA -0.820 57.383 58.200 0.005 0.000 0.869 31 S CB 2.493 65.719 63.200 0.042 0.000 1.105 31 S HN 0.491 nan 8.310 nan 0.000 0.472 32 V N 1.868 121.750 119.914 -0.054 0.000 2.483 32 V HA 0.508 4.628 4.120 -0.000 0.000 0.295 32 V C -0.691 175.348 176.094 -0.091 0.000 1.035 32 V CA -0.585 61.667 62.300 -0.080 0.000 0.896 32 V CB 1.737 33.475 31.823 -0.143 0.000 0.986 32 V HN 0.780 nan 8.190 nan 0.000 0.447 33 V N 4.630 124.514 119.914 -0.050 0.000 2.313 33 V HA 0.514 4.634 4.120 -0.000 0.000 0.278 33 V C 0.629 176.678 176.094 -0.075 0.000 1.017 33 V CA -0.851 61.412 62.300 -0.063 0.000 0.823 33 V CB 1.321 33.212 31.823 0.113 0.000 1.010 33 V HN 0.998 nan 8.190 nan 0.000 0.443 34 A N 4.389 127.109 122.820 -0.166 0.000 2.561 34 A HA 0.298 4.618 4.320 -0.000 0.000 0.251 34 A C 0.494 178.044 177.584 -0.057 0.000 1.062 34 A CA 0.394 52.294 52.037 -0.229 0.000 0.761 34 A CB -0.827 18.003 19.000 -0.283 0.000 0.986 34 A HN 1.115 nan 8.150 nan 0.000 0.510 35 Y N 0.368 120.746 120.300 0.130 0.000 4.538 35 Y HA -0.290 4.260 4.550 -0.000 0.000 0.225 35 Y C 1.717 177.678 175.900 0.103 0.000 1.074 35 Y CA 1.464 59.639 58.100 0.124 0.000 1.942 35 Y CB -1.827 36.721 38.460 0.148 0.000 1.618 35 Y HN 2.176 nan 8.280 nan 0.000 0.642 36 G N -0.597 108.309 108.800 0.176 0.000 2.168 36 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.257 36 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.257 36 G C 0.205 175.219 174.900 0.190 0.000 0.997 36 G CA 0.289 45.486 45.100 0.161 0.000 0.708 36 G HN 0.345 nan 8.290 nan 0.000 0.520 37 R N -0.628 119.995 120.500 0.204 0.000 2.387 37 R HA 0.330 4.670 4.340 -0.000 0.000 0.314 37 R C -0.325 176.087 176.300 0.187 0.000 0.958 37 R CA -0.819 55.406 56.100 0.209 0.000 0.846 37 R CB 1.170 31.597 30.300 0.212 0.000 1.147 37 R HN 0.320 nan 8.270 nan 0.000 0.447 38 W N 5.876 127.202 121.300 0.043 0.000 2.376 38 W HA 0.289 4.949 4.660 0.000 0.000 0.322 38 W C -2.092 174.428 176.519 0.002 0.000 1.160 38 W CA -1.799 55.551 57.345 0.009 0.000 1.218 38 W CB 1.302 30.760 29.460 -0.003 0.000 1.205 38 W HN 0.330 nan 8.180 nan 0.000 0.559 39 P HA -0.021 nan 4.420 nan 0.000 0.267 39 P C -1.130 176.173 177.300 0.005 0.000 1.200 39 P CA 0.830 63.863 63.100 -0.111 0.000 0.772 39 P CB 1.044 32.575 31.700 -0.283 0.000 0.855 40 E N 0.427 120.594 120.200 -0.055 0.000 2.449 40 E HA 0.437 4.787 4.350 -0.000 0.000 0.278 40 E C -1.092 175.414 176.600 -0.157 0.000 0.992 40 E CA -0.951 55.418 56.400 -0.051 0.000 0.807 40 E CB 0.595 30.335 29.700 0.067 0.000 1.350 40 E HN 0.209 nan 8.360 nan 0.000 0.462 41 Y N 0.370 120.660 120.300 -0.016 0.000 2.334 41 Y HA 0.350 4.900 4.550 -0.000 0.000 0.325 41 Y C 0.664 176.534 175.900 -0.049 0.000 1.308 41 Y CA -0.653 57.411 58.100 -0.060 0.000 1.389 41 Y CB 0.715 39.141 38.460 -0.056 0.000 1.328 41 Y HN 0.343 nan 8.280 nan 0.000 0.532 42 I N 2.364 123.001 120.570 0.113 0.000 2.556 42 I HA 0.033 4.203 4.170 -0.000 0.000 0.284 42 I C -0.133 176.014 176.117 0.050 0.000 1.114 42 I CA -0.044 61.281 61.300 0.042 0.000 1.418 42 I CB 0.272 38.268 38.000 -0.006 0.000 1.394 42 I HN 0.439 nan 8.210 nan 0.000 0.552 43 K N 4.660 125.086 120.400 0.042 0.000 2.098 43 K HA 0.139 4.459 4.320 -0.000 0.000 0.257 43 K C 0.351 176.963 176.600 0.019 0.000 0.999 43 K CA -0.699 55.608 56.287 0.033 0.000 0.924 43 K CB 0.787 33.309 32.500 0.036 0.000 1.028 43 K HN 0.428 nan 8.250 nan 0.000 0.466 44 D N 0.405 120.813 120.400 0.013 0.000 2.221 44 D HA -0.144 4.496 4.640 -0.000 0.000 0.204 44 D C 1.569 177.876 176.300 0.012 0.000 0.982 44 D CA 1.481 55.486 54.000 0.008 0.000 0.857 44 D CB -0.139 40.664 40.800 0.004 0.000 0.934 44 D HN 0.539 nan 8.370 nan 0.000 0.475 45 S N -0.400 115.309 115.700 0.015 0.000 2.522 45 S HA 0.011 4.481 4.470 -0.000 0.000 0.227 45 S C 1.298 175.909 174.600 0.019 0.000 0.986 45 S CA 0.291 58.501 58.200 0.016 0.000 0.929 45 S CB 0.017 63.228 63.200 0.017 0.000 0.769 45 S HN 0.268 nan 8.310 nan 0.000 0.529 46 E N 0.710 120.922 120.200 0.021 0.000 2.630 46 E HA 0.412 4.762 4.350 -0.000 0.000 0.218 46 E C 0.269 176.881 176.600 0.019 0.000 0.977 46 E CA -0.167 56.247 56.400 0.024 0.000 1.038 46 E CB 0.905 30.624 29.700 0.031 0.000 1.051 46 E HN 0.578 nan 8.360 nan 0.000 0.487 47 A N 1.364 124.192 122.820 0.013 0.000 2.425 47 A HA 0.113 4.433 4.320 -0.000 0.000 0.242 47 A C 0.555 178.146 177.584 0.012 0.000 1.077 47 A CA 0.124 52.166 52.037 0.008 0.000 0.781 47 A CB 0.454 19.457 19.000 0.005 0.000 1.020 47 A HN 0.237 nan 8.150 nan 0.000 0.494 48 N N 0.221 118.926 118.700 0.010 0.000 3.166 48 N HA 0.146 4.886 4.740 -0.000 0.000 0.242 48 N C -1.993 173.532 175.510 0.025 0.000 1.017 48 N CA -0.189 52.872 53.050 0.019 0.000 1.113 48 N CB -0.016 38.483 38.487 0.020 0.000 1.629 48 N HN 0.501 nan 8.380 nan 0.000 0.601 49 P HA 0.037 nan 4.420 nan 0.000 0.271 49 P C 0.721 178.041 177.300 0.035 0.000 1.216 49 P CA 0.010 63.135 63.100 0.042 0.000 0.771 49 P CB 1.357 33.080 31.700 0.038 0.000 0.864 50 V N -0.527 119.413 119.914 0.043 0.000 3.306 50 V HA 0.001 4.121 4.120 -0.000 0.000 0.264 50 V C 0.622 176.736 176.094 0.034 0.000 1.149 50 V CA 0.471 62.791 62.300 0.033 0.000 1.143 50 V CB -1.029 30.814 31.823 0.032 0.000 0.767 50 V HN 0.533 nan 8.190 nan 0.000 0.476 51 D N 0.283 120.712 120.400 0.047 0.000 2.362 51 D HA 0.038 4.678 4.640 -0.000 0.000 0.242 51 D C -0.019 176.305 176.300 0.039 0.000 1.132 51 D CA -0.412 53.618 54.000 0.050 0.000 0.907 51 D CB 0.697 41.541 40.800 0.075 0.000 1.195 51 D HN 0.216 nan 8.370 nan 0.000 0.429 52 Q N 1.005 120.827 119.800 0.035 0.000 2.274 52 Q HA 0.160 4.500 4.340 -0.000 0.000 0.280 52 Q C -2.031 173.988 176.000 0.032 0.000 1.047 52 Q CA -0.901 54.915 55.803 0.022 0.000 0.907 52 Q CB 0.676 29.426 28.738 0.020 0.000 1.171 52 Q HN 0.386 nan 8.270 nan 0.000 0.381 53 P HA 0.220 nan 4.420 nan 0.000 0.276 53 P C -0.873 176.433 177.300 0.010 0.000 1.252 53 P CA -0.326 62.773 63.100 -0.002 0.000 0.802 53 P CB 0.755 32.428 31.700 -0.044 0.000 1.035 54 T N 1.028 115.597 114.554 0.024 0.000 2.824 54 T HA 0.386 4.736 4.350 -0.000 0.000 0.280 54 T C -0.435 174.320 174.700 0.092 0.000 0.995 54 T CA -0.558 61.583 62.100 0.068 0.000 1.009 54 T CB 0.642 69.574 68.868 0.107 0.000 0.955 54 T HN 0.327 nan 8.240 nan 0.000 0.452 55 E N 2.765 123.013 120.200 0.079 0.000 2.518 55 E HA 0.211 4.561 4.350 -0.000 0.000 0.240 55 E C -1.953 174.725 176.600 0.129 0.000 0.996 55 E CA -1.744 54.721 56.400 0.107 0.000 0.768 55 E CB 1.460 31.153 29.700 -0.011 0.000 1.329 55 E HN 0.349 nan 8.360 nan 0.000 0.408 56 P HA -0.206 nan 4.420 nan 0.000 0.217 56 P C 0.329 177.708 177.300 0.132 0.000 1.148 56 P CA 1.296 64.493 63.100 0.161 0.000 0.828 56 P CB 0.235 32.068 31.700 0.222 0.000 0.783 57 D N -1.830 118.660 120.400 0.151 0.000 3.845 57 D HA -0.253 4.387 4.640 -0.000 0.000 0.144 57 D C 1.214 177.566 176.300 0.088 0.000 0.889 57 D CA 2.549 56.620 54.000 0.119 0.000 1.096 57 D CB -1.262 39.590 40.800 0.087 0.000 0.515 57 D HN -0.026 nan 8.370 nan 0.000 0.525 58 V N -1.721 118.226 119.914 0.055 0.000 2.546 58 V HA -0.018 4.101 4.120 -0.000 0.000 0.254 58 V C 2.362 178.477 176.094 0.035 0.000 1.076 58 V CA 3.156 65.472 62.300 0.026 0.000 1.087 58 V CB -1.561 30.271 31.823 0.015 0.000 0.674 58 V HN 0.709 nan 8.190 nan 0.000 0.470 59 A N -0.042 122.823 122.820 0.074 0.000 2.014 59 A HA 0.403 4.723 4.320 -0.000 0.000 0.218 59 A C 2.297 179.987 177.584 0.176 0.000 1.163 59 A CA 1.826 53.924 52.037 0.102 0.000 0.652 59 A CB -0.455 18.607 19.000 0.102 0.000 0.808 59 A HN 0.940 nan 8.150 nan 0.000 0.449 60 A N -1.961 120.985 122.820 0.211 0.000 2.070 60 A HA 0.242 4.562 4.320 -0.000 0.000 0.202 60 A C 0.893 178.632 177.584 0.259 0.000 1.277 60 A CA 0.571 52.827 52.037 0.365 0.000 0.872 60 A CB -0.226 19.050 19.000 0.460 0.000 0.933 60 A HN 0.449 nan 8.150 nan 0.000 0.475 61 C N 2.752 122.112 119.300 0.100 0.000 2.262 61 C HA 0.620 5.080 4.460 -0.000 0.000 0.413 61 C C 0.650 175.528 174.990 -0.187 0.000 1.019 61 C CA -0.683 58.308 59.018 -0.045 0.000 1.320 61 C CB -2.419 25.297 27.740 -0.039 0.000 1.657 61 C HN 0.594 nan 8.230 nan 0.000 0.510 62 R N -0.384 119.922 120.500 -0.324 0.000 2.752 62 R HA 0.626 4.966 4.340 -0.000 0.000 0.271 62 R C -1.496 174.419 176.300 -0.641 0.000 1.026 62 R CA -0.829 54.987 56.100 -0.472 0.000 0.901 62 R CB 0.637 30.701 30.300 -0.393 0.000 1.243 62 R HN 0.081 nan 8.270 nan 0.000 0.463 63 F N 1.449 121.196 119.950 -0.339 0.000 2.472 63 F HA 0.308 4.835 4.527 -0.000 0.000 0.364 63 F C -0.449 175.153 175.800 -0.331 0.000 1.090 63 F CA 0.154 57.994 58.000 -0.265 0.000 1.188 63 F CB 0.438 39.339 39.000 -0.164 0.000 1.105 63 F HN 0.276 nan 8.300 nan 0.000 0.536 64 Y N 1.080 121.450 120.300 0.118 0.000 2.335 64 Y HA 0.365 4.915 4.550 -0.000 0.000 0.338 64 Y C 0.302 176.210 175.900 0.014 0.000 0.977 64 Y CA -1.100 57.026 58.100 0.043 0.000 1.114 64 Y CB 1.615 40.072 38.460 -0.006 0.000 1.182 64 Y HN 0.376 nan 8.280 nan 0.000 0.463 65 T N 5.626 120.268 114.554 0.148 0.000 2.738 65 T HA 0.456 4.806 4.350 -0.000 0.000 0.298 65 T C 0.293 174.999 174.700 0.011 0.000 0.962 65 T CA -0.585 61.538 62.100 0.038 0.000 0.972 65 T CB -0.098 68.776 68.868 0.010 0.000 0.928 65 T HN 0.363 nan 8.240 nan 0.000 0.474 66 L N 1.818 123.006 121.223 -0.060 0.000 2.479 66 L HA 0.401 4.741 4.340 -0.000 0.000 0.249 66 L C 0.708 177.543 176.870 -0.059 0.000 1.178 66 L CA -1.170 53.626 54.840 -0.074 0.000 0.811 66 L CB 0.302 42.251 42.059 -0.184 0.000 1.187 66 L HN 0.441 nan 8.230 nan 0.000 0.480 67 D N 0.346 120.742 120.400 -0.006 0.000 2.443 67 D HA 0.063 4.703 4.640 -0.000 0.000 0.239 67 D C -0.145 176.149 176.300 -0.010 0.000 1.136 67 D CA 0.287 54.295 54.000 0.012 0.000 0.879 67 D CB 0.842 41.673 40.800 0.052 0.000 1.195 67 D HN 0.420 nan 8.370 nan 0.000 0.443 68 T N 1.236 115.775 114.554 -0.024 0.000 2.851 68 T HA 0.350 4.700 4.350 -0.000 0.000 0.298 68 T C 0.428 175.109 174.700 -0.032 0.000 0.977 68 T CA -0.657 61.412 62.100 -0.053 0.000 1.126 68 T CB 0.742 69.583 68.868 -0.045 0.000 0.916 68 T HN 0.211 nan 8.240 nan 0.000 0.529 69 V N 1.258 121.117 119.914 -0.093 0.000 2.850 69 V HA 0.927 5.047 4.120 -0.000 0.000 0.315 69 V C 0.176 176.224 176.094 -0.076 0.000 1.064 69 V CA -0.970 61.272 62.300 -0.097 0.000 0.979 69 V CB 1.730 33.355 31.823 -0.330 0.000 1.039 69 V HN 0.911 nan 8.190 nan 0.000 0.452 70 T N 1.337 115.938 114.554 0.078 0.000 2.807 70 T HA 0.454 4.804 4.350 -0.000 0.000 0.279 70 T C -1.000 173.931 174.700 0.385 0.000 0.993 70 T CA -0.312 61.885 62.100 0.161 0.000 0.970 70 T CB 1.245 70.195 68.868 0.138 0.000 0.950 70 T HN 1.021 nan 8.240 nan 0.000 0.441 71 W N 5.498 126.887 121.300 0.148 0.000 2.338 71 W HA 0.588 5.248 4.660 -0.000 0.000 0.307 71 W C -0.347 176.307 176.519 0.225 0.000 1.167 71 W CA -1.697 55.831 57.345 0.305 0.000 1.208 71 W CB 0.448 30.033 29.460 0.209 0.000 1.228 71 W HN 0.833 nan 8.180 nan 0.000 0.499 72 R N 4.111 124.882 120.500 0.452 0.000 2.912 72 R HA 0.290 4.630 4.340 -0.000 0.000 0.262 72 R C 1.348 177.724 176.300 0.127 0.000 1.057 72 R CA -0.998 55.197 56.100 0.159 0.000 0.981 72 R CB 1.999 32.402 30.300 0.172 0.000 1.201 72 R HN 0.351 nan 8.270 nan 0.000 0.484 73 K N 1.073 121.497 120.400 0.041 0.000 2.160 73 K HA -0.199 4.120 4.320 -0.000 0.000 0.206 73 K C 0.773 177.448 176.600 0.126 0.000 1.047 73 K CA 1.840 58.161 56.287 0.058 0.000 0.930 73 K CB 0.109 32.629 32.500 0.034 0.000 0.720 73 K HN 0.470 nan 8.250 nan 0.000 0.450 74 E N 0.484 120.759 120.200 0.126 0.000 2.489 74 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 74 E C -0.032 176.635 176.600 0.111 0.000 1.057 74 E CA -0.062 56.404 56.400 0.109 0.000 0.866 74 E CB 0.394 30.142 29.700 0.080 0.000 0.916 74 E HN -0.009 nan 8.360 nan 0.000 0.500 75 S N 1.564 117.373 115.700 0.181 0.000 2.549 75 S HA 0.107 4.577 4.470 -0.000 0.000 0.286 75 S C 1.019 175.575 174.600 -0.074 0.000 1.314 75 S CA -0.352 57.882 58.200 0.057 0.000 1.062 75 S CB 0.750 64.087 63.200 0.230 0.000 0.865 75 S HN 0.177 nan 8.310 nan 0.000 0.498 76 R N 1.352 121.714 120.500 -0.231 0.000 2.225 76 R HA 0.333 4.673 4.340 -0.000 0.000 0.194 76 R C 1.104 177.237 176.300 -0.278 0.000 0.957 76 R CA 0.536 56.541 56.100 -0.158 0.000 1.042 76 R CB -0.437 29.837 30.300 -0.043 0.000 1.004 76 R HN 0.853 nan 8.270 nan 0.000 0.509 77 G N -0.464 107.929 108.800 -0.678 0.000 2.347 77 G HA2 0.136 4.096 3.960 -0.000 0.000 0.321 77 G HA3 0.136 4.096 3.960 -0.000 0.000 0.321 77 G C -1.716 172.826 174.900 -0.597 0.000 1.412 77 G CA -0.991 43.762 45.100 -0.578 0.000 0.990 77 G HN 0.012 nan 8.290 nan 0.000 0.637 78 W N -0.283 121.164 121.300 0.245 0.000 3.031 78 W HA 0.768 5.428 4.660 -0.000 0.000 0.337 78 W C -0.539 175.961 176.519 -0.031 0.000 1.187 78 W CA -1.139 56.129 57.345 -0.129 0.000 1.166 78 W CB 2.181 31.456 29.460 -0.308 0.000 1.437 78 W HN 0.936 nan 8.180 nan 0.000 0.551 79 W N 0.655 121.726 121.300 -0.382 0.000 3.167 79 W HA 0.649 5.309 4.660 -0.000 0.000 0.324 79 W C -1.904 174.303 176.519 -0.521 0.000 1.230 79 W CA -1.579 55.613 57.345 -0.255 0.000 1.184 79 W CB 1.155 30.409 29.460 -0.343 0.000 1.414 79 W HN 0.427 nan 8.180 nan 0.000 0.551 80 W N 1.509 123.027 121.300 0.364 0.000 3.062 80 W HA 0.417 5.077 4.660 -0.000 0.000 0.336 80 W C -0.683 176.005 176.519 0.282 0.000 1.224 80 W CA -0.989 56.488 57.345 0.220 0.000 1.159 80 W CB 2.636 32.120 29.460 0.041 0.000 1.454 80 W HN 0.031 nan 8.180 nan 0.000 0.569 81 K N 2.161 122.823 120.400 0.438 0.000 2.316 81 K HA 0.664 4.984 4.320 -0.000 0.000 0.251 81 K C -0.897 175.796 176.600 0.155 0.000 0.934 81 K CA -0.969 55.473 56.287 0.259 0.000 0.802 81 K CB 2.338 34.977 32.500 0.231 0.000 1.171 81 K HN 0.381 nan 8.250 nan 0.000 0.426 82 L N 3.709 124.982 121.223 0.083 0.000 2.346 82 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 82 L C -1.401 175.544 176.870 0.125 0.000 1.007 82 L CA -1.861 52.964 54.840 -0.025 0.000 0.818 82 L CB 2.284 44.127 42.059 -0.359 0.000 1.284 82 L HN 0.359 nan 8.230 nan 0.000 0.424 83 P HA -0.087 nan 4.420 nan 0.000 0.245 83 P C 0.653 178.069 177.300 0.194 0.000 1.212 83 P CA 0.476 63.735 63.100 0.265 0.000 0.774 83 P CB 0.406 32.413 31.700 0.511 0.000 0.999 84 D N 2.094 122.585 120.400 0.151 0.000 2.160 84 D HA -0.242 4.398 4.640 -0.000 0.000 0.189 84 D C 2.024 178.410 176.300 0.143 0.000 1.003 84 D CA 2.291 56.379 54.000 0.147 0.000 0.846 84 D CB -0.723 40.162 40.800 0.141 0.000 0.949 84 D HN 0.078 nan 8.370 nan 0.000 0.446 85 A N -0.614 122.283 122.820 0.128 0.000 2.131 85 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 85 A C 2.133 179.742 177.584 0.042 0.000 1.158 85 A CA 1.082 53.189 52.037 0.116 0.000 0.665 85 A CB -0.493 18.577 19.000 0.116 0.000 0.795 85 A HN 0.446 nan 8.150 nan 0.000 0.460 86 L N -0.781 120.463 121.223 0.034 0.000 2.728 86 L HA 0.063 4.403 4.340 -0.000 0.000 0.238 86 L C 2.004 178.981 176.870 0.179 0.000 1.143 86 L CA 0.414 55.251 54.840 -0.005 0.000 0.937 86 L CB -0.006 41.920 42.059 -0.221 0.000 1.225 86 L HN 0.496 nan 8.230 nan 0.000 0.507 87 K N -0.691 119.819 120.400 0.184 0.000 2.281 87 K HA -0.152 4.168 4.320 -0.000 0.000 0.203 87 K C 0.323 177.049 176.600 0.209 0.000 1.046 87 K CA 1.417 57.792 56.287 0.147 0.000 0.938 87 K CB -0.018 32.589 32.500 0.180 0.000 0.737 87 K HN 0.222 nan 8.250 nan 0.000 0.458 88 D N 0.296 120.792 120.400 0.160 0.000 2.402 88 D HA 0.104 4.744 4.640 -0.000 0.000 0.216 88 D C -0.194 176.128 176.300 0.038 0.000 1.128 88 D CA 0.062 54.142 54.000 0.135 0.000 0.833 88 D CB 0.376 41.243 40.800 0.112 0.000 0.971 88 D HN 0.149 nan 8.370 nan 0.000 0.503 89 M N 1.043 120.609 119.600 -0.058 0.000 2.135 89 M HA 0.256 4.736 4.480 -0.000 0.000 0.345 89 M C 1.439 177.587 176.300 -0.254 0.000 1.340 89 M CA -0.097 55.002 55.300 -0.334 0.000 1.162 89 M CB 0.084 32.150 32.600 -0.889 0.000 1.570 89 M HN 0.080 nan 8.290 nan 0.000 0.454 90 G N 3.844 112.637 108.800 -0.012 0.000 2.660 90 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.338 90 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.338 90 G C 0.867 175.858 174.900 0.152 0.000 1.336 90 G CA 0.350 45.542 45.100 0.153 0.000 0.990 90 G HN 0.692 nan 8.290 nan 0.000 0.537 91 L N 0.027 121.378 121.223 0.212 0.000 2.478 91 L HA 0.168 4.508 4.340 -0.000 0.000 0.223 91 L C 2.487 179.443 176.870 0.143 0.000 1.140 91 L CA 0.935 55.870 54.840 0.157 0.000 0.842 91 L CB -0.302 41.845 42.059 0.146 0.000 0.953 91 L HN 0.484 nan 8.230 nan 0.000 0.452 92 F N 0.640 120.644 119.950 0.090 0.000 2.128 92 F HA -0.057 4.470 4.527 -0.000 0.000 0.295 92 F C 2.219 178.001 175.800 -0.030 0.000 1.100 92 F CA 1.549 59.593 58.000 0.074 0.000 1.260 92 F CB -0.507 38.544 39.000 0.086 0.000 1.009 92 F HN -0.024 nan 8.300 nan 0.000 0.476 93 G N -0.135 108.658 108.800 -0.011 0.000 2.422 93 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 93 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 93 G C 1.466 176.317 174.900 -0.081 0.000 1.146 93 G CA 0.633 45.676 45.100 -0.095 0.000 0.769 93 G HN 0.321 nan 8.290 nan 0.000 0.547 94 Q N 0.776 120.588 119.800 0.021 0.000 2.050 94 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 94 Q C 2.451 178.486 176.000 0.059 0.000 0.980 94 Q CA 0.925 56.806 55.803 0.131 0.000 0.840 94 Q CB -0.587 28.237 28.738 0.143 0.000 0.898 94 Q HN 0.487 nan 8.270 nan 0.000 0.424 95 N N 0.234 118.791 118.700 -0.239 0.000 2.188 95 N HA -0.108 4.632 4.740 -0.000 0.000 0.184 95 N C 1.799 176.890 175.510 -0.697 0.000 1.018 95 N CA 0.835 53.557 53.050 -0.548 0.000 0.858 95 N CB -0.131 37.674 38.487 -1.136 0.000 0.989 95 N HN 0.271 nan 8.380 nan 0.000 0.426 96 M N -0.124 119.042 119.600 -0.723 0.000 2.086 96 M HA -0.145 4.335 4.480 -0.000 0.000 0.261 96 M C 1.169 177.271 176.300 -0.329 0.000 1.067 96 M CA 1.660 56.636 55.300 -0.539 0.000 1.116 96 M CB -0.040 32.103 32.600 -0.761 0.000 1.348 96 M HN -0.066 nan 8.290 nan 0.000 0.407 97 F N -1.227 118.669 119.950 -0.089 0.000 2.512 97 F HA -0.039 4.488 4.527 -0.000 0.000 0.296 97 F C 1.621 177.329 175.800 -0.154 0.000 1.110 97 F CA 0.781 58.724 58.000 -0.096 0.000 1.446 97 F CB -0.685 38.227 39.000 -0.145 0.000 1.092 97 F HN 0.144 nan 8.300 nan 0.000 0.554 98 Y N -1.449 118.865 120.300 0.022 0.000 2.519 98 Y HA 0.023 4.573 4.550 -0.000 0.000 0.287 98 Y C 0.384 176.134 175.900 -0.249 0.000 1.128 98 Y CA 0.429 58.448 58.100 -0.134 0.000 1.282 98 Y CB -0.415 37.886 38.460 -0.264 0.000 1.027 98 Y HN -0.036 nan 8.280 nan 0.000 0.551 99 H N -2.577 116.574 119.070 0.134 0.000 2.492 99 H HA 0.126 4.682 4.556 -0.000 0.000 0.345 99 H C 0.324 175.779 175.328 0.211 0.000 1.136 99 H CA -0.801 55.347 56.048 0.167 0.000 1.202 99 H CB 0.947 30.809 29.762 0.165 0.000 1.524 99 H HN -0.048 nan 8.280 nan 0.000 0.506 100 Y N 2.571 123.004 120.300 0.222 0.000 2.200 100 Y HA 0.050 4.600 4.550 -0.000 0.000 0.290 100 Y C -0.421 175.582 175.900 0.171 0.000 1.137 100 Y CA 1.281 59.477 58.100 0.159 0.000 1.163 100 Y CB -0.024 38.509 38.460 0.122 0.000 0.988 100 Y HN 0.398 nan 8.280 nan 0.000 0.518 101 L N 0.046 121.234 121.223 -0.057 0.000 2.342 101 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 101 L C 0.057 176.943 176.870 0.026 0.000 1.008 101 L CA -0.541 54.189 54.840 -0.183 0.000 0.818 101 L CB 2.099 43.968 42.059 -0.316 0.000 1.296 101 L HN 0.150 nan 8.230 nan 0.000 0.427 102 G N 1.113 109.888 108.800 -0.041 0.000 2.720 102 G HA2 0.670 4.630 3.960 -0.000 0.000 0.295 102 G HA3 0.670 4.630 3.960 -0.000 0.000 0.295 102 G C -2.103 172.617 174.900 -0.299 0.000 1.437 102 G CA -0.592 44.423 45.100 -0.142 0.000 0.886 102 G HN 0.562 nan 8.290 nan 0.000 0.509 103 R N 0.173 120.342 120.500 -0.552 0.000 2.626 103 R HA 0.794 5.134 4.340 -0.000 0.000 0.274 103 R C -1.312 174.686 176.300 -0.504 0.000 1.031 103 R CA -0.413 55.305 56.100 -0.637 0.000 0.898 103 R CB 2.014 31.808 30.300 -0.843 0.000 1.222 103 R HN 1.415 nan 8.270 nan 0.000 0.455 104 A N 1.778 124.406 122.820 -0.321 0.000 2.605 104 A HA 0.666 4.986 4.320 -0.000 0.000 0.294 104 A C -1.182 176.135 177.584 -0.445 0.000 1.062 104 A CA -0.319 51.510 52.037 -0.346 0.000 0.682 104 A CB 1.544 20.415 19.000 -0.216 0.000 1.278 104 A HN 0.862 nan 8.150 nan 0.000 0.410 105 G N -0.804 107.643 108.800 -0.589 0.000 2.601 105 G HA2 0.727 4.687 3.960 -0.000 0.000 0.317 105 G HA3 0.727 4.687 3.960 -0.000 0.000 0.317 105 G C -1.321 173.003 174.900 -0.959 0.000 1.246 105 G CA -0.599 44.160 45.100 -0.568 0.000 1.012 105 G HN 0.740 nan 8.290 nan 0.000 0.494 106 Y N -2.153 117.988 120.300 -0.265 0.000 2.609 106 Y HA 0.541 5.091 4.550 -0.000 0.000 0.336 106 Y C -0.088 175.612 175.900 -0.334 0.000 1.129 106 Y CA -0.870 57.056 58.100 -0.290 0.000 1.040 106 Y CB 2.285 40.577 38.460 -0.279 0.000 1.310 106 Y HN 0.427 nan 8.280 nan 0.000 0.460 107 T N 2.251 116.757 114.554 -0.079 0.000 2.864 107 T HA 0.488 4.838 4.350 -0.000 0.000 0.310 107 T C -1.065 173.662 174.700 0.044 0.000 1.040 107 T CA -0.533 61.527 62.100 -0.068 0.000 0.977 107 T CB 0.427 69.293 68.868 -0.005 0.000 0.976 107 T HN 0.336 nan 8.240 nan 0.000 0.459 108 V N 4.322 124.211 119.914 -0.042 0.000 2.383 108 V HA 0.341 4.461 4.120 -0.000 0.000 0.275 108 V C -0.256 175.835 176.094 -0.005 0.000 1.036 108 V CA -0.667 61.597 62.300 -0.060 0.000 0.889 108 V CB 0.736 32.458 31.823 -0.169 0.000 0.985 108 V HN 0.831 nan 8.190 nan 0.000 0.459 109 H N 3.812 122.814 119.070 -0.114 0.000 2.762 109 H HA 0.595 5.151 4.556 -0.000 0.000 0.310 109 H C -0.902 174.311 175.328 -0.192 0.000 1.004 109 H CA -0.381 55.573 56.048 -0.156 0.000 1.267 109 H CB 1.420 31.053 29.762 -0.215 0.000 1.437 109 H HN 0.436 nan 8.280 nan 0.000 0.498 110 V N 5.702 125.336 119.914 -0.466 0.000 2.465 110 V HA 0.267 4.387 4.120 -0.000 0.000 0.279 110 V C -0.147 175.648 176.094 -0.499 0.000 1.045 110 V CA -0.487 61.565 62.300 -0.412 0.000 0.938 110 V CB 1.366 33.002 31.823 -0.312 0.000 0.986 110 V HN 0.785 nan 8.190 nan 0.000 0.467 111 Q N 2.897 122.484 119.800 -0.355 0.000 2.333 111 Q HA 0.683 5.023 4.340 -0.000 0.000 0.267 111 Q C -0.857 175.037 176.000 -0.176 0.000 1.012 111 Q CA -0.284 55.360 55.803 -0.265 0.000 0.824 111 Q CB 2.210 30.841 28.738 -0.177 0.000 1.290 111 Q HN 0.778 nan 8.270 nan 0.000 0.449 112 C N 4.357 123.582 119.300 -0.124 0.000 3.140 112 C HA 0.374 4.834 4.460 -0.000 0.000 0.374 112 C C -1.527 173.446 174.990 -0.029 0.000 1.055 112 C CA -0.689 58.297 59.018 -0.054 0.000 1.315 112 C CB -0.207 27.522 27.740 -0.019 0.000 1.732 112 C HN 1.010 nan 8.230 nan 0.000 0.532 113 N N 3.959 122.630 118.700 -0.048 0.000 2.430 113 N HA 0.828 5.568 4.740 -0.000 0.000 0.298 113 N C -0.111 175.327 175.510 -0.120 0.000 1.130 113 N CA 0.003 53.014 53.050 -0.064 0.000 0.894 113 N CB 2.481 40.930 38.487 -0.063 0.000 1.209 113 N HN 0.704 nan 8.380 nan 0.000 0.503 114 A N 1.154 123.873 122.820 -0.168 0.000 2.770 114 A HA 0.715 5.034 4.320 -0.000 0.000 0.183 114 A C -0.447 176.961 177.584 -0.294 0.000 1.077 114 A CA 0.362 52.164 52.037 -0.392 0.000 1.468 114 A CB 0.042 18.746 19.000 -0.494 0.000 2.037 114 A HN 0.989 nan 8.150 nan 0.000 0.730 115 S N -1.679 113.903 115.700 -0.197 0.000 2.672 115 S HA 0.446 4.916 4.470 -0.000 0.000 0.271 115 S C -0.419 174.290 174.600 0.181 0.000 1.171 115 S CA -0.112 58.133 58.200 0.076 0.000 0.817 115 S CB 0.961 64.298 63.200 0.228 0.000 1.150 115 S HN 0.441 nan 8.310 nan 0.000 0.478 116 K N -0.405 120.112 120.400 0.195 0.000 2.555 116 K HA 0.187 4.507 4.320 -0.000 0.000 0.193 116 K C -0.240 176.259 176.600 -0.169 0.000 1.032 116 K CA 0.925 57.201 56.287 -0.019 0.000 1.004 116 K CB -0.403 32.002 32.500 -0.159 0.000 0.804 116 K HN 0.545 nan 8.250 nan 0.000 0.496 117 F N -0.706 119.385 119.950 0.236 0.000 2.654 117 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 117 F C 0.274 176.250 175.800 0.294 0.000 1.099 117 F CA -0.537 57.605 58.000 0.237 0.000 1.270 117 F CB 0.129 39.285 39.000 0.261 0.000 1.024 117 F HN -0.073 nan 8.300 nan 0.000 0.548 118 H N -0.073 119.176 119.070 0.299 0.000 2.567 118 H HA 0.632 5.188 4.556 -0.000 0.000 0.345 118 H C -0.316 175.071 175.328 0.099 0.000 1.169 118 H CA -0.508 55.664 56.048 0.208 0.000 1.227 118 H CB 1.117 30.910 29.762 0.050 0.000 1.607 118 H HN 0.102 nan 8.280 nan 0.000 0.534 119 Q N 0.238 120.146 119.800 0.180 0.000 2.544 119 Q HA 0.712 5.052 4.340 -0.000 0.000 0.291 119 Q C -0.918 175.143 176.000 0.100 0.000 1.068 119 Q CA -1.271 54.605 55.803 0.122 0.000 0.785 119 Q CB 3.391 32.184 28.738 0.091 0.000 1.481 119 Q HN 0.916 nan 8.270 nan 0.000 0.430 120 G N -0.561 108.348 108.800 0.181 0.000 2.316 120 G HA2 0.432 4.392 3.960 -0.000 0.000 0.468 120 G HA3 0.432 4.392 3.960 -0.000 0.000 0.468 120 G C -1.943 173.229 174.900 0.453 0.000 1.523 120 G CA -0.317 44.992 45.100 0.349 0.000 0.972 120 G HN 0.770 nan 8.290 nan 0.000 0.667 121 A N 0.756 123.857 122.820 0.468 0.000 2.427 121 A HA 0.849 5.169 4.320 -0.000 0.000 0.298 121 A C -0.714 176.963 177.584 0.155 0.000 1.036 121 A CA -0.547 51.652 52.037 0.271 0.000 0.701 121 A CB 1.332 20.447 19.000 0.192 0.000 1.250 121 A HN 1.214 nan 8.150 nan 0.000 0.412 122 L N 2.159 123.379 121.223 -0.005 0.000 2.322 122 L HA 0.661 5.001 4.340 -0.000 0.000 0.281 122 L C 0.743 177.557 176.870 -0.094 0.000 1.014 122 L CA -0.701 54.053 54.840 -0.144 0.000 0.815 122 L CB 2.195 44.059 42.059 -0.325 0.000 1.247 122 L HN 0.845 nan 8.230 nan 0.000 0.421 123 G N 2.700 111.448 108.800 -0.086 0.000 2.319 123 G HA2 0.507 4.467 3.960 -0.000 0.000 0.308 123 G HA3 0.507 4.467 3.960 -0.000 0.000 0.308 123 G C -0.649 173.924 174.900 -0.545 0.000 1.117 123 G CA -0.266 44.628 45.100 -0.343 0.000 0.903 123 G HN 0.304 nan 8.290 nan 0.000 0.436 124 V N 3.456 122.984 119.914 -0.643 0.000 2.328 124 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 124 V C -0.738 175.049 176.094 -0.511 0.000 1.021 124 V CA -0.556 61.510 62.300 -0.390 0.000 0.838 124 V CB 0.063 31.755 31.823 -0.218 0.000 0.999 124 V HN 0.543 nan 8.190 nan 0.000 0.447 125 F N 2.604 122.612 119.950 0.097 0.000 2.480 125 F HA 0.795 5.322 4.527 -0.000 0.000 0.329 125 F C 0.444 176.319 175.800 0.124 0.000 1.091 125 F CA -0.836 57.245 58.000 0.134 0.000 0.972 125 F CB 1.851 40.966 39.000 0.193 0.000 1.150 125 F HN 0.472 nan 8.300 nan 0.000 0.467 126 A N 2.742 125.732 122.820 0.283 0.000 2.267 126 A HA 0.739 5.059 4.320 -0.000 0.000 0.315 126 A C -1.169 176.646 177.584 0.384 0.000 1.297 126 A CA -0.627 51.545 52.037 0.226 0.000 0.865 126 A CB 0.460 19.421 19.000 -0.065 0.000 1.165 126 A HN 0.564 nan 8.150 nan 0.000 0.513 127 V N 5.464 125.539 119.914 0.268 0.000 2.384 127 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 127 V C -2.254 173.803 176.094 -0.062 0.000 1.020 127 V CA -1.720 60.499 62.300 -0.135 0.000 0.850 127 V CB 1.702 33.258 31.823 -0.446 0.000 0.987 127 V HN 0.817 nan 8.190 nan 0.000 0.436 128 P HA 0.212 nan 4.420 nan 0.000 0.281 128 P C -0.222 176.913 177.300 -0.276 0.000 1.252 128 P CA 0.225 62.986 63.100 -0.565 0.000 0.778 128 P CB 0.807 32.160 31.700 -0.578 0.000 0.895 129 E N 0.846 120.898 120.200 -0.247 0.000 2.271 129 E HA -0.224 4.126 4.350 -0.000 0.000 0.223 129 E C 0.033 176.565 176.600 -0.113 0.000 1.223 129 E CA 0.586 56.920 56.400 -0.110 0.000 0.704 129 E CB -1.987 27.677 29.700 -0.061 0.000 1.194 129 E HN 0.656 nan 8.360 nan 0.000 0.375 130 M N 1.100 120.611 119.600 -0.148 0.000 3.268 130 M HA 0.034 4.514 4.480 -0.000 0.000 0.249 130 M C -0.259 175.878 176.300 -0.273 0.000 1.527 130 M CA 0.125 55.300 55.300 -0.208 0.000 1.645 130 M CB -0.203 32.267 32.600 -0.217 0.000 1.193 130 M HN 0.214 nan 8.290 nan 0.000 0.534 131 C N 4.539 123.709 119.300 -0.217 0.000 2.585 131 C HA 0.366 4.826 4.460 -0.000 0.000 0.406 131 C C 0.449 175.206 174.990 -0.389 0.000 1.312 131 C CA -0.717 58.155 59.018 -0.243 0.000 1.924 131 C CB -0.722 26.944 27.740 -0.123 0.000 2.578 131 C HN 0.703 nan 8.230 nan 0.000 0.580 132 L N 3.009 123.846 121.223 -0.644 0.000 2.334 132 L HA 0.672 5.012 4.340 -0.000 0.000 0.270 132 L C 0.624 177.223 176.870 -0.451 0.000 1.018 132 L CA -0.411 53.931 54.840 -0.830 0.000 0.811 132 L CB 0.900 41.948 42.059 -1.686 0.000 1.271 132 L HN 0.728 nan 8.230 nan 0.000 0.443 133 A N 0.605 123.255 122.820 -0.285 0.000 2.340 133 A HA 0.633 4.953 4.320 -0.000 0.000 0.268 133 A C 0.343 178.027 177.584 0.167 0.000 1.100 133 A CA 0.136 52.140 52.037 -0.054 0.000 0.803 133 A CB 0.621 19.557 19.000 -0.106 0.000 1.043 133 A HN 0.798 nan 8.150 nan 0.000 0.488 134 G N -0.245 108.695 108.800 0.234 0.000 2.525 134 G HA2 0.423 4.383 3.960 -0.000 0.000 0.287 134 G HA3 0.423 4.383 3.960 -0.000 0.000 0.287 134 G C 0.095 175.204 174.900 0.348 0.000 1.350 134 G CA 0.377 45.657 45.100 0.300 0.000 1.039 134 G HN 0.748 nan 8.290 nan 0.000 0.513 135 D N -2.379 118.198 120.400 0.296 0.000 2.441 135 D HA 0.096 4.736 4.640 -0.000 0.000 0.210 135 D C 1.258 177.712 176.300 0.257 0.000 1.102 135 D CA 0.404 54.577 54.000 0.287 0.000 0.840 135 D CB 0.108 40.979 40.800 0.120 0.000 0.990 135 D HN 0.384 nan 8.370 nan 0.000 0.505 136 S N -0.768 115.091 115.700 0.265 0.000 2.766 136 S HA 0.451 4.921 4.470 -0.000 0.000 0.307 136 S C 1.175 175.870 174.600 0.158 0.000 1.121 136 S CA -0.010 58.307 58.200 0.195 0.000 0.980 136 S CB 1.152 64.467 63.200 0.192 0.000 1.159 136 S HN 0.097 nan 8.310 nan 0.000 0.546 137 T N -2.195 112.386 114.554 0.045 0.000 3.088 137 T HA 0.138 4.488 4.350 -0.000 0.000 0.259 137 T C 0.558 175.121 174.700 -0.229 0.000 1.122 137 T CA 0.314 62.399 62.100 -0.025 0.000 1.095 137 T CB -0.728 68.115 68.868 -0.042 0.000 0.930 137 T HN 0.568 nan 8.240 nan 0.000 0.508 138 T N 2.660 117.062 114.554 -0.254 0.000 2.794 138 T HA 0.242 4.592 4.350 -0.000 0.000 0.296 138 T C -0.324 174.279 174.700 -0.162 0.000 0.949 138 T CA -0.413 61.435 62.100 -0.420 0.000 1.101 138 T CB 0.219 68.592 68.868 -0.825 0.000 0.905 138 T HN 0.508 nan 8.240 nan 0.000 0.516 139 H N 3.134 122.190 119.070 -0.024 0.000 2.764 139 H HA 0.183 4.738 4.556 -0.000 0.000 0.341 139 H C 1.029 176.414 175.328 0.095 0.000 1.072 139 H CA -0.687 55.383 56.048 0.037 0.000 1.444 139 H CB 0.211 29.981 29.762 0.012 0.000 1.458 139 H HN 0.670 nan 8.280 nan 0.000 0.572 140 M N 1.535 121.284 119.600 0.250 0.000 2.461 140 M HA -0.257 4.223 4.480 -0.000 0.000 0.203 140 M C 0.095 176.544 176.300 0.249 0.000 0.428 140 M CA 0.147 55.566 55.300 0.199 0.000 0.509 140 M CB -1.244 31.446 32.600 0.150 0.000 1.851 140 M HN 0.498 nan 8.290 nan 0.000 0.834 141 F N 0.727 120.708 119.950 0.051 0.000 2.710 141 F HA 0.110 4.637 4.527 -0.000 0.000 0.298 141 F C 1.277 177.063 175.800 -0.024 0.000 1.137 141 F CA 0.731 58.740 58.000 0.015 0.000 1.444 141 F CB 0.291 39.298 39.000 0.012 0.000 1.111 141 F HN 0.073 nan 8.300 nan 0.000 0.580 142 T N 3.525 118.050 114.554 -0.048 0.000 2.908 142 T HA 0.042 4.392 4.350 -0.000 0.000 0.301 142 T C 0.180 174.713 174.700 -0.279 0.000 1.019 142 T CA -0.231 61.700 62.100 -0.280 0.000 1.152 142 T CB 0.122 68.687 68.868 -0.505 0.000 0.966 142 T HN 0.260 nan 8.240 nan 0.000 0.540 143 K N 2.859 123.071 120.400 -0.314 0.000 2.118 143 K HA 0.234 4.554 4.320 -0.000 0.000 0.264 143 K C 0.845 177.383 176.600 -0.103 0.000 1.000 143 K CA -0.875 55.298 56.287 -0.190 0.000 0.929 143 K CB 0.633 33.016 32.500 -0.197 0.000 1.021 143 K HN 0.442 nan 8.250 nan 0.000 0.463 144 Y N 1.753 121.989 120.300 -0.107 0.000 2.096 144 Y HA -0.351 4.199 4.550 -0.000 0.000 0.278 144 Y C 1.493 177.372 175.900 -0.036 0.000 1.192 144 Y CA 2.508 60.581 58.100 -0.045 0.000 1.143 144 Y CB -0.060 38.395 38.460 -0.010 0.000 0.963 144 Y HN 0.855 nan 8.280 nan 0.000 0.505 145 E N -0.071 120.210 120.200 0.136 0.000 2.160 145 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 145 E C 1.807 178.379 176.600 -0.048 0.000 0.991 145 E CA 1.496 57.934 56.400 0.063 0.000 0.810 145 E CB -0.227 29.508 29.700 0.058 0.000 0.742 145 E HN 0.502 nan 8.360 nan 0.000 0.466 146 N N -0.287 118.342 118.700 -0.118 0.000 2.333 146 N HA 0.035 4.775 4.740 -0.000 0.000 0.178 146 N C 1.444 176.853 175.510 -0.169 0.000 1.018 146 N CA 1.068 54.024 53.050 -0.156 0.000 0.882 146 N CB -0.064 38.275 38.487 -0.246 0.000 0.984 146 N HN 0.163 nan 8.380 nan 0.000 0.434 147 A N 0.532 123.192 122.820 -0.267 0.000 2.066 147 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 147 A C 0.683 178.322 177.584 0.093 0.000 1.157 147 A CA 0.740 52.709 52.037 -0.114 0.000 0.670 147 A CB -0.019 18.887 19.000 -0.158 0.000 0.804 147 A HN 0.152 nan 8.150 nan 0.000 0.453 148 N N 0.312 118.970 118.700 -0.071 0.000 2.976 148 N HA 0.186 4.926 4.740 -0.000 0.000 0.255 148 N C -2.352 173.174 175.510 0.027 0.000 1.312 148 N CA -1.022 52.005 53.050 -0.040 0.000 0.897 148 N CB 1.230 39.555 38.487 -0.270 0.000 1.184 148 N HN 0.293 nan 8.380 nan 0.000 0.497 149 P HA 0.017 nan 4.420 nan 0.000 0.233 149 P C 0.898 178.218 177.300 0.032 0.000 1.167 149 P CA 0.833 63.939 63.100 0.010 0.000 0.770 149 P CB 0.764 32.403 31.700 -0.103 0.000 0.837 150 G N 1.992 110.843 108.800 0.084 0.000 2.584 150 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.229 150 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.229 150 G C 0.759 175.751 174.900 0.152 0.000 1.320 150 G CA 0.325 45.495 45.100 0.116 0.000 0.891 150 G HN 0.299 nan 8.290 nan 0.000 0.573 151 E N 0.663 120.949 120.200 0.145 0.000 2.273 151 E HA -0.200 4.150 4.350 -0.000 0.000 0.198 151 E C 2.107 178.881 176.600 0.291 0.000 1.002 151 E CA 1.811 58.320 56.400 0.182 0.000 0.828 151 E CB -0.309 29.445 29.700 0.091 0.000 0.747 151 E HN 0.825 nan 8.360 nan 0.000 0.491 152 K N 0.959 121.451 120.400 0.154 0.000 2.366 152 K HA 0.126 4.446 4.320 -0.000 0.000 0.198 152 K C 1.347 177.866 176.600 -0.135 0.000 1.044 152 K CA 0.527 56.867 56.287 0.088 0.000 0.973 152 K CB -0.185 32.314 32.500 -0.000 0.000 0.767 152 K HN 0.172 nan 8.250 nan 0.000 0.475 153 G N 0.603 109.226 108.800 -0.295 0.000 2.574 153 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.282 153 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.282 153 G C 0.188 174.342 174.900 -1.243 0.000 1.257 153 G CA -0.206 44.299 45.100 -0.991 0.000 0.956 153 G HN 0.773 nan 8.290 nan 0.000 0.560 154 G N -1.948 105.660 108.800 -1.987 0.000 2.870 154 G HA2 0.691 4.651 3.960 -0.000 0.000 0.299 154 G HA3 0.691 4.651 3.960 -0.000 0.000 0.299 154 G C -1.233 172.884 174.900 -1.305 0.000 1.324 154 G CA 0.328 44.380 45.100 -1.746 0.000 0.808 154 G HN 0.824 nan 8.290 nan 0.000 0.535 155 E N -1.135 118.628 120.200 -0.729 0.000 2.393 155 E HA 0.514 4.864 4.350 -0.000 0.000 0.273 155 E C -1.446 175.041 176.600 -0.188 0.000 0.918 155 E CA -0.588 55.568 56.400 -0.407 0.000 0.773 155 E CB 2.636 32.160 29.700 -0.294 0.000 1.275 155 E HN 0.245 nan 8.360 nan 0.000 0.451 156 F N 1.291 121.179 119.950 -0.104 0.000 2.378 156 F HA 0.394 4.921 4.527 -0.000 0.000 0.325 156 F C 0.614 176.379 175.800 -0.058 0.000 1.097 156 F CA -0.173 57.805 58.000 -0.036 0.000 1.079 156 F CB 0.996 39.952 39.000 -0.074 0.000 1.240 156 F HN 0.060 nan 8.300 nan 0.000 0.519 157 K N 0.010 120.529 120.400 0.198 0.000 2.281 157 K HA 0.451 4.771 4.320 -0.000 0.000 0.242 157 K C 0.684 177.377 176.600 0.154 0.000 0.971 157 K CA -0.663 55.699 56.287 0.126 0.000 0.834 157 K CB 1.709 34.272 32.500 0.105 0.000 1.181 157 K HN 0.756 nan 8.250 nan 0.000 0.435 158 G N 0.101 108.977 108.800 0.127 0.000 2.712 158 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.212 158 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.212 158 G C 0.069 175.093 174.900 0.207 0.000 1.142 158 G CA 0.294 45.488 45.100 0.157 0.000 0.789 158 G HN 0.535 nan 8.290 nan 0.000 0.535 159 S N -1.430 114.379 115.700 0.182 0.000 2.565 159 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 159 S C -1.436 173.291 174.600 0.211 0.000 1.153 159 S CA -0.993 57.334 58.200 0.211 0.000 0.835 159 S CB 1.627 64.919 63.200 0.153 0.000 1.122 159 S HN 0.163 nan 8.310 nan 0.000 0.462 160 F N 2.243 122.243 119.950 0.083 0.000 2.420 160 F HA 0.636 5.163 4.527 -0.000 0.000 0.352 160 F C 0.306 176.138 175.800 0.053 0.000 1.108 160 F CA 0.099 58.133 58.000 0.057 0.000 1.162 160 F CB 1.299 40.327 39.000 0.047 0.000 1.118 160 F HN 0.795 nan 8.300 nan 0.000 0.510 161 T N 8.414 122.537 114.554 -0.720 0.000 2.930 161 T HA 0.382 4.732 4.350 -0.000 0.000 0.313 161 T C -1.201 172.999 174.700 -0.833 0.000 1.019 161 T CA -0.719 61.015 62.100 -0.610 0.000 1.004 161 T CB 0.180 68.905 68.868 -0.238 0.000 0.987 161 T HN 0.632 nan 8.240 nan 0.000 0.456 162 L N 5.072 125.804 121.223 -0.818 0.000 2.462 162 L HA 0.385 4.725 4.340 -0.000 0.000 0.272 162 L C 0.215 176.972 176.870 -0.189 0.000 1.166 162 L CA 0.131 54.695 54.840 -0.460 0.000 0.880 162 L CB 0.531 42.487 42.059 -0.172 0.000 1.142 162 L HN 0.683 nan 8.230 nan 0.000 0.473 163 D N 2.105 122.450 120.400 -0.091 0.000 2.343 163 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 163 D C 0.844 177.143 176.300 -0.002 0.000 1.187 163 D CA 0.455 54.437 54.000 -0.030 0.000 0.875 163 D CB 0.992 41.802 40.800 0.017 0.000 1.136 163 D HN 0.689 nan 8.370 nan 0.000 0.469 164 T N 0.467 115.015 114.554 -0.011 0.000 3.023 164 T HA 0.069 4.419 4.350 -0.000 0.000 0.253 164 T C 0.902 175.606 174.700 0.006 0.000 1.038 164 T CA -0.609 61.490 62.100 -0.003 0.000 0.962 164 T CB -0.197 68.664 68.868 -0.011 0.000 1.018 164 T HN 0.259 nan 8.240 nan 0.000 0.521 165 N N 2.171 120.877 118.700 0.010 0.000 2.400 165 N HA 0.302 5.042 4.740 -0.000 0.000 0.278 165 N C 1.213 176.740 175.510 0.029 0.000 1.247 165 N CA 0.181 53.240 53.050 0.015 0.000 0.970 165 N CB 0.721 39.216 38.487 0.013 0.000 1.312 165 N HN 0.391 nan 8.380 nan 0.000 0.488 166 A N 3.052 125.884 122.820 0.021 0.000 1.968 166 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 166 A C 1.988 179.592 177.584 0.033 0.000 1.169 166 A CA 1.462 53.514 52.037 0.024 0.000 0.638 166 A CB -0.413 18.591 19.000 0.006 0.000 0.812 166 A HN 0.630 nan 8.150 nan 0.000 0.446 167 T N 0.413 114.981 114.554 0.023 0.000 2.777 167 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 167 T C 0.756 175.473 174.700 0.028 0.000 1.040 167 T CA 1.141 63.254 62.100 0.022 0.000 1.141 167 T CB -0.159 68.716 68.868 0.012 0.000 0.868 167 T HN 0.410 nan 8.240 nan 0.000 0.444 168 N N 1.766 120.483 118.700 0.028 0.000 2.790 168 N HA 0.220 4.960 4.740 -0.000 0.000 0.256 168 N C -3.027 172.503 175.510 0.032 0.000 1.409 168 N CA -0.940 52.124 53.050 0.024 0.000 0.799 168 N CB 1.892 40.385 38.487 0.009 0.000 1.170 168 N HN 0.279 nan 8.380 nan 0.000 0.507 169 P HA 0.069 nan 4.420 nan 0.000 0.268 169 P C 0.590 177.901 177.300 0.019 0.000 1.204 169 P CA -0.074 63.083 63.100 0.095 0.000 0.768 169 P CB 1.433 33.293 31.700 0.267 0.000 0.842 170 A N 4.451 127.276 122.820 0.008 0.000 1.969 170 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 170 A C 1.029 178.554 177.584 -0.099 0.000 1.169 170 A CA 0.570 52.585 52.037 -0.037 0.000 0.635 170 A CB -0.840 18.147 19.000 -0.022 0.000 0.810 170 A HN 0.633 nan 8.150 nan 0.000 0.445 171 R N -0.531 119.905 120.500 -0.107 0.000 3.264 171 R HA -0.175 4.165 4.340 -0.000 0.000 0.251 171 R C -0.301 175.859 176.300 -0.232 0.000 0.971 171 R CA 0.938 56.884 56.100 -0.257 0.000 0.658 171 R CB -2.351 27.620 30.300 -0.547 0.000 1.095 171 R HN 0.818 nan 8.270 nan 0.000 0.443 172 N N -0.702 117.915 118.700 -0.139 0.000 2.653 172 N HA 0.538 5.278 4.740 -0.000 0.000 0.294 172 N C -0.647 174.807 175.510 -0.093 0.000 1.305 172 N CA -0.863 52.078 53.050 -0.180 0.000 0.827 172 N CB 0.934 39.378 38.487 -0.072 0.000 1.415 172 N HN -0.111 nan 8.380 nan 0.000 0.546 173 F N 0.352 120.310 119.950 0.014 0.000 2.370 173 F HA 0.414 4.941 4.527 -0.000 0.000 0.324 173 F C 0.642 176.459 175.800 0.027 0.000 1.116 173 F CA -0.963 57.029 58.000 -0.014 0.000 1.123 173 F CB 0.882 39.818 39.000 -0.107 0.000 1.238 173 F HN 0.272 nan 8.300 nan 0.000 0.536 174 C N 4.381 123.844 119.300 0.272 0.000 3.498 174 C HA 0.462 4.922 4.460 -0.000 0.000 0.218 174 C C -2.757 172.324 174.990 0.152 0.000 1.284 174 C CA -1.775 57.378 59.018 0.226 0.000 1.343 174 C CB -0.902 27.045 27.740 0.344 0.000 1.825 174 C HN 0.431 nan 8.230 nan 0.000 0.518 175 P HA 0.214 nan 4.420 nan 0.000 0.279 175 P C -0.297 177.073 177.300 0.117 0.000 1.318 175 P CA 0.182 63.227 63.100 -0.091 0.000 0.819 175 P CB 0.759 32.159 31.700 -0.500 0.000 0.927 176 V N 4.242 124.218 119.914 0.104 0.000 2.530 176 V HA 0.019 4.139 4.120 -0.000 0.000 0.282 176 V C 1.545 177.701 176.094 0.103 0.000 1.048 176 V CA -0.020 62.341 62.300 0.102 0.000 0.997 176 V CB 0.888 32.695 31.823 -0.027 0.000 0.987 176 V HN 0.576 nan 8.190 nan 0.000 0.477 177 D N 4.727 125.223 120.400 0.159 0.000 2.092 177 D HA -0.309 4.331 4.640 -0.000 0.000 0.193 177 D C 1.679 177.967 176.300 -0.020 0.000 0.994 177 D CA 2.276 56.278 54.000 0.003 0.000 0.828 177 D CB -0.622 40.177 40.800 -0.003 0.000 0.963 177 D HN 0.752 nan 8.370 nan 0.000 0.450 178 Y N -0.049 120.263 120.300 0.021 0.000 2.574 178 Y HA 0.225 4.775 4.550 -0.000 0.000 0.294 178 Y C 1.692 177.615 175.900 0.038 0.000 1.142 178 Y CA 0.275 58.387 58.100 0.021 0.000 1.314 178 Y CB -0.512 37.963 38.460 0.024 0.000 0.991 178 Y HN -0.008 nan 8.280 nan 0.000 0.555 179 L N -0.477 120.436 121.223 -0.517 0.000 2.700 179 L HA 0.158 4.498 4.340 -0.000 0.000 0.234 179 L C 0.206 177.047 176.870 -0.047 0.000 1.156 179 L CA -0.291 54.336 54.840 -0.355 0.000 0.946 179 L CB -0.315 41.445 42.059 -0.498 0.000 1.216 179 L HN 0.200 nan 8.230 nan 0.000 0.493 180 F N 1.958 121.787 119.950 -0.202 0.000 3.105 180 F HA -0.324 4.203 4.527 -0.000 0.000 0.280 180 F C 1.380 177.197 175.800 0.028 0.000 0.894 180 F CA 0.746 58.654 58.000 -0.154 0.000 0.992 180 F CB -1.358 37.538 39.000 -0.174 0.000 1.047 180 F HN 0.391 nan 8.300 nan 0.000 0.607 181 G N -0.098 108.734 108.800 0.052 0.000 2.180 181 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.263 181 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.263 181 G C 0.755 175.541 174.900 -0.190 0.000 0.989 181 G CA 0.992 46.052 45.100 -0.065 0.000 0.692 181 G HN 1.836 nan 8.290 nan 0.000 0.526 182 S N -2.403 113.226 115.700 -0.117 0.000 2.998 182 S HA 0.499 4.969 4.470 -0.000 0.000 0.256 182 S C 1.538 176.087 174.600 -0.084 0.000 0.970 182 S CA 1.042 59.172 58.200 -0.117 0.000 1.238 182 S CB 0.608 63.749 63.200 -0.098 0.000 1.170 182 S HN 2.227 nan 8.310 nan 0.000 0.663 183 G N 1.025 109.766 108.800 -0.098 0.000 2.132 183 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.228 183 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.228 183 G C 0.026 174.891 174.900 -0.058 0.000 1.000 183 G CA 0.252 45.293 45.100 -0.099 0.000 0.693 183 G HN 1.759 nan 8.290 nan 0.000 0.515 184 V N -2.481 117.417 119.914 -0.028 0.000 3.001 184 V HA 0.855 4.975 4.120 -0.000 0.000 0.314 184 V C 0.611 176.690 176.094 -0.025 0.000 1.099 184 V CA -1.749 60.541 62.300 -0.016 0.000 0.989 184 V CB 2.049 33.879 31.823 0.012 0.000 1.040 184 V HN 0.323 nan 8.190 nan 0.000 0.434 185 L N 2.977 124.179 121.223 -0.036 0.000 2.367 185 L HA 0.424 4.764 4.340 -0.000 0.000 0.275 185 L C 1.878 178.685 176.870 -0.105 0.000 1.129 185 L CA 0.237 55.063 54.840 -0.023 0.000 0.839 185 L CB 1.400 43.465 42.059 0.010 0.000 1.133 185 L HN 1.007 nan 8.230 nan 0.000 0.453 186 A N 3.442 126.211 122.820 -0.085 0.000 2.024 186 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 186 A C 2.088 179.514 177.584 -0.263 0.000 1.164 186 A CA 1.801 53.692 52.037 -0.245 0.000 0.643 186 A CB -0.757 18.209 19.000 -0.057 0.000 0.806 186 A HN 0.980 nan 8.150 nan 0.000 0.451 187 G N -0.540 108.229 108.800 -0.051 0.000 2.509 187 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 187 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 187 G C 1.101 176.058 174.900 0.095 0.000 1.124 187 G CA 0.861 46.011 45.100 0.084 0.000 0.776 187 G HN 0.555 nan 8.290 nan 0.000 0.547 188 N N 0.570 119.218 118.700 -0.085 0.000 2.336 188 N HA 0.131 4.870 4.740 -0.000 0.000 0.189 188 N C 2.015 177.364 175.510 -0.269 0.000 1.113 188 N CA 0.572 53.554 53.050 -0.113 0.000 0.858 188 N CB 0.274 38.684 38.487 -0.130 0.000 0.970 188 N HN 0.264 nan 8.380 nan 0.000 0.471 189 A N -0.222 122.255 122.820 -0.571 0.000 2.216 189 A HA 0.010 4.330 4.320 -0.000 0.000 0.214 189 A C 1.187 178.408 177.584 -0.606 0.000 1.160 189 A CA 0.394 51.857 52.037 -0.957 0.000 0.725 189 A CB -0.802 16.868 19.000 -2.217 0.000 0.784 189 A HN 0.147 nan 8.150 nan 0.000 0.472 190 F N -0.397 119.376 119.950 -0.295 0.000 2.771 190 F HA -0.045 4.481 4.527 -0.000 0.000 0.299 190 F C 2.070 177.884 175.800 0.023 0.000 1.177 190 F CA 1.045 58.945 58.000 -0.167 0.000 1.450 190 F CB -0.092 38.782 39.000 -0.211 0.000 1.114 190 F HN 0.190 nan 8.300 nan 0.000 0.587 191 V N -3.469 116.447 119.914 0.004 0.000 3.380 191 V HA -0.041 4.079 4.120 -0.000 0.000 0.268 191 V C 0.188 176.267 176.094 -0.025 0.000 1.168 191 V CA 0.421 62.692 62.300 -0.049 0.000 1.156 191 V CB -1.532 30.160 31.823 -0.219 0.000 0.785 191 V HN 0.058 nan 8.190 nan 0.000 0.487 192 Y N 1.620 122.047 120.300 0.211 0.000 2.387 192 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 192 Y C -2.157 173.924 175.900 0.301 0.000 1.133 192 Y CA -3.550 54.700 58.100 0.250 0.000 1.152 192 Y CB 0.757 39.368 38.460 0.251 0.000 1.215 192 Y HN -0.010 nan 8.280 nan 0.000 0.466 193 P HA 0.003 nan 4.420 nan 0.000 0.262 193 P C -0.710 176.681 177.300 0.152 0.000 1.182 193 P CA 1.032 64.164 63.100 0.053 0.000 0.761 193 P CB 0.426 32.028 31.700 -0.164 0.000 0.795 194 H N 0.593 119.667 119.070 0.008 0.000 2.902 194 H HA 0.510 5.066 4.556 -0.000 0.000 0.297 194 H C -1.385 173.872 175.328 -0.117 0.000 1.406 194 H CA -0.863 55.118 56.048 -0.111 0.000 1.134 194 H CB 1.340 30.979 29.762 -0.205 0.000 1.833 194 H HN 0.391 nan 8.280 nan 0.000 0.527 195 Q N 0.372 120.103 119.800 -0.114 0.000 2.534 195 Q HA 0.541 4.881 4.340 -0.000 0.000 0.290 195 Q C -1.034 174.943 176.000 -0.039 0.000 0.991 195 Q CA -0.908 54.849 55.803 -0.076 0.000 0.783 195 Q CB 3.601 32.271 28.738 -0.112 0.000 1.470 195 Q HN 0.543 nan 8.270 nan 0.000 0.406 196 I N 1.738 122.316 120.570 0.013 0.000 2.498 196 I HA 0.419 4.589 4.170 -0.000 0.000 0.290 196 I C -0.474 175.640 176.117 -0.006 0.000 1.032 196 I CA -0.692 60.615 61.300 0.011 0.000 1.073 196 I CB 1.837 39.903 38.000 0.110 0.000 1.251 196 I HN 0.432 nan 8.210 nan 0.000 0.426 197 I N 5.278 125.832 120.570 -0.026 0.000 2.313 197 I HA 0.177 4.347 4.170 -0.000 0.000 0.286 197 I C -0.155 175.999 176.117 0.062 0.000 1.091 197 I CA -0.275 61.020 61.300 -0.009 0.000 1.216 197 I CB 0.288 38.257 38.000 -0.051 0.000 1.434 197 I HN 0.490 nan 8.210 nan 0.000 0.487 198 N N 6.140 124.884 118.700 0.074 0.000 2.414 198 N HA 0.244 4.984 4.740 -0.000 0.000 0.256 198 N C 0.911 176.484 175.510 0.106 0.000 1.029 198 N CA -0.231 52.885 53.050 0.111 0.000 0.948 198 N CB 1.199 39.737 38.487 0.085 0.000 1.102 198 N HN 0.504 nan 8.380 nan 0.000 0.496 199 L N 2.973 124.287 121.223 0.152 0.000 2.137 199 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 199 L C 1.990 178.903 176.870 0.072 0.000 1.085 199 L CA 1.421 56.332 54.840 0.119 0.000 0.760 199 L CB -0.298 41.849 42.059 0.146 0.000 0.893 199 L HN 0.636 nan 8.230 nan 0.000 0.434 200 R N -1.666 118.873 120.500 0.065 0.000 2.307 200 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 200 R C 1.379 177.692 176.300 0.022 0.000 1.000 200 R CA 1.075 57.195 56.100 0.035 0.000 1.023 200 R CB -0.396 29.921 30.300 0.027 0.000 0.908 200 R HN 0.091 nan 8.270 nan 0.000 0.473 201 T N -0.287 114.284 114.554 0.030 0.000 3.138 201 T HA 0.137 4.487 4.350 -0.000 0.000 0.245 201 T C -0.090 174.617 174.700 0.013 0.000 0.982 201 T CA 0.258 62.370 62.100 0.020 0.000 1.134 201 T CB 0.126 69.008 68.868 0.024 0.000 1.032 201 T HN 0.408 nan 8.240 nan 0.000 0.442 202 N N 0.636 119.345 118.700 0.015 0.000 2.509 202 N HA 0.350 5.090 4.740 -0.000 0.000 0.280 202 N C -0.339 175.166 175.510 -0.007 0.000 1.306 202 N CA -0.724 52.326 53.050 0.000 0.000 0.782 202 N CB 1.210 39.692 38.487 -0.009 0.000 1.493 202 N HN -0.013 nan 8.380 nan 0.000 0.498 203 N N -1.490 117.195 118.700 -0.025 0.000 2.409 203 N HA 0.150 4.890 4.740 -0.000 0.000 0.174 203 N C -0.087 175.368 175.510 -0.092 0.000 1.037 203 N CA 0.465 53.489 53.050 -0.043 0.000 0.898 203 N CB 0.270 38.735 38.487 -0.038 0.000 1.010 203 N HN 0.755 nan 8.380 nan 0.000 0.445 204 C N -1.912 117.319 119.300 -0.115 0.000 3.335 204 C HA 0.924 5.384 4.460 -0.000 0.000 0.356 204 C C -1.395 173.482 174.990 -0.188 0.000 1.570 204 C CA -1.233 57.648 59.018 -0.228 0.000 1.271 204 C CB 1.012 28.533 27.740 -0.366 0.000 1.873 204 C HN 0.075 nan 8.230 nan 0.000 0.439 205 A N 0.192 122.855 122.820 -0.262 0.000 2.398 205 A HA 0.855 5.175 4.320 -0.000 0.000 0.301 205 A C -0.653 176.825 177.584 -0.177 0.000 1.041 205 A CA -0.104 51.825 52.037 -0.180 0.000 0.711 205 A CB 1.324 20.217 19.000 -0.179 0.000 1.240 205 A HN 1.037 nan 8.150 nan 0.000 0.420 206 T N 2.527 117.035 114.554 -0.077 0.000 2.840 206 T HA 0.601 4.951 4.350 -0.000 0.000 0.287 206 T C -1.052 173.608 174.700 -0.067 0.000 0.991 206 T CA -0.146 61.950 62.100 -0.005 0.000 0.964 206 T CB 0.621 69.552 68.868 0.105 0.000 0.954 206 T HN 0.411 nan 8.240 nan 0.000 0.438 207 L N 3.194 124.353 121.223 -0.107 0.000 2.381 207 L HA 0.616 4.956 4.340 -0.000 0.000 0.274 207 L C -0.447 176.280 176.870 -0.238 0.000 0.988 207 L CA -0.822 53.910 54.840 -0.179 0.000 0.824 207 L CB 2.068 43.997 42.059 -0.217 0.000 1.263 207 L HN 0.379 nan 8.230 nan 0.000 0.410 208 V N 4.693 124.423 119.914 -0.306 0.000 2.350 208 V HA 0.446 4.566 4.120 -0.000 0.000 0.276 208 V C -0.091 175.720 176.094 -0.472 0.000 1.028 208 V CA -0.438 61.579 62.300 -0.471 0.000 0.860 208 V CB 1.270 32.620 31.823 -0.789 0.000 0.990 208 V HN 0.485 nan 8.190 nan 0.000 0.453 209 L N 8.444 129.376 121.223 -0.485 0.000 2.305 209 L HA 0.544 4.884 4.340 -0.000 0.000 0.284 209 L C -2.206 174.507 176.870 -0.262 0.000 1.013 209 L CA -1.678 52.845 54.840 -0.528 0.000 0.819 209 L CB 2.112 43.553 42.059 -1.030 0.000 1.227 209 L HN 0.403 nan 8.230 nan 0.000 0.417 210 P HA 0.024 nan 4.420 nan 0.000 0.277 210 P C -1.222 176.275 177.300 0.327 0.000 1.271 210 P CA -0.485 62.670 63.100 0.091 0.000 0.795 210 P CB 0.785 32.583 31.700 0.162 0.000 1.101 211 Y N 0.619 120.991 120.300 0.120 0.000 2.402 211 Y HA 0.288 4.838 4.550 -0.000 0.000 0.333 211 Y C -0.618 175.381 175.900 0.165 0.000 1.076 211 Y CA 0.252 58.448 58.100 0.159 0.000 1.299 211 Y CB 0.242 38.707 38.460 0.007 0.000 1.197 211 Y HN -0.006 nan 8.280 nan 0.000 0.517 212 V N 7.418 127.119 119.914 -0.356 0.000 2.487 212 V HA 0.484 4.604 4.120 -0.000 0.000 0.298 212 V C -0.607 175.083 176.094 -0.673 0.000 1.028 212 V CA -0.676 61.381 62.300 -0.405 0.000 0.860 212 V CB 1.489 33.064 31.823 -0.412 0.000 0.991 212 V HN 0.910 nan 8.190 nan 0.000 0.427 213 N N 1.639 120.099 118.700 -0.399 0.000 3.533 213 N HA 0.134 4.873 4.740 -0.000 0.000 0.229 213 N C 0.294 175.760 175.510 -0.073 0.000 1.418 213 N CA 0.192 53.095 53.050 -0.245 0.000 0.880 213 N CB 1.671 39.995 38.487 -0.273 0.000 1.415 213 N HN 0.468 nan 8.380 nan 0.000 0.491 214 S N -0.410 115.283 115.700 -0.012 0.000 2.605 214 S HA 0.431 4.901 4.470 -0.000 0.000 0.217 214 S C 0.427 175.050 174.600 0.038 0.000 0.958 214 S CA -0.148 58.053 58.200 0.002 0.000 0.919 214 S CB -0.307 62.887 63.200 -0.010 0.000 0.780 214 S HN 0.356 nan 8.310 nan 0.000 0.507 215 L N -0.423 120.850 121.223 0.084 0.000 2.359 215 L HA 0.480 4.820 4.340 -0.000 0.000 0.256 215 L C 0.850 177.826 176.870 0.177 0.000 1.026 215 L CA -0.678 54.226 54.840 0.107 0.000 0.828 215 L CB 1.886 44.011 42.059 0.110 0.000 1.406 215 L HN -0.053 nan 8.230 nan 0.000 0.413 216 S N 0.418 116.189 115.700 0.120 0.000 2.414 216 S HA 0.254 4.724 4.470 -0.000 0.000 0.227 216 S C 0.225 174.832 174.600 0.010 0.000 1.022 216 S CA 0.676 58.934 58.200 0.096 0.000 0.958 216 S CB 0.194 63.412 63.200 0.030 0.000 0.797 216 S HN 0.417 nan 8.310 nan 0.000 0.493 217 I N 0.004 120.580 120.570 0.011 0.000 2.913 217 I HA 0.409 4.579 4.170 -0.000 0.000 0.302 217 I C -1.996 174.130 176.117 0.016 0.000 1.246 217 I CA -0.554 60.689 61.300 -0.095 0.000 1.010 217 I CB 2.294 40.194 38.000 -0.166 0.000 1.259 217 I HN -0.075 nan 8.210 nan 0.000 0.434 218 D N 2.154 122.574 120.400 0.034 0.000 2.752 218 D HA 0.326 4.966 4.640 -0.000 0.000 0.313 218 D C -1.425 174.883 176.300 0.013 0.000 1.225 218 D CA -0.165 53.878 54.000 0.073 0.000 0.976 218 D CB 2.470 43.430 40.800 0.266 0.000 1.443 218 D HN 0.316 nan 8.370 nan 0.000 0.515 219 S N 0.466 116.205 115.700 0.065 0.000 2.465 219 S HA 0.223 4.693 4.470 -0.000 0.000 0.279 219 S C 1.446 176.149 174.600 0.171 0.000 1.201 219 S CA -0.286 57.969 58.200 0.092 0.000 1.053 219 S CB 0.159 63.459 63.200 0.166 0.000 0.953 219 S HN 0.374 nan 8.310 nan 0.000 0.488 220 M N 3.436 123.125 119.600 0.147 0.000 2.419 220 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 220 M C 2.167 178.570 176.300 0.171 0.000 1.082 220 M CA 1.206 56.599 55.300 0.156 0.000 1.119 220 M CB -0.512 32.164 32.600 0.126 0.000 1.398 220 M HN 0.857 nan 8.290 nan 0.000 0.453 221 T N -1.855 112.819 114.554 0.200 0.000 2.937 221 T HA 0.006 4.356 4.350 -0.000 0.000 0.260 221 T C 1.727 176.655 174.700 0.381 0.000 1.051 221 T CA 0.634 62.911 62.100 0.294 0.000 1.141 221 T CB -0.105 68.957 68.868 0.324 0.000 0.879 221 T HN 0.333 nan 8.240 nan 0.000 0.459 222 K N 0.030 120.622 120.400 0.320 0.000 2.186 222 K HA 0.112 4.432 4.320 -0.000 0.000 0.202 222 K C 0.830 177.625 176.600 0.326 0.000 1.052 222 K CA 0.472 56.957 56.287 0.331 0.000 0.965 222 K CB 0.102 32.746 32.500 0.241 0.000 0.746 222 K HN 0.564 nan 8.250 nan 0.000 0.457 223 H N 0.737 119.903 119.070 0.160 0.000 2.589 223 H HA 0.243 4.799 4.556 -0.000 0.000 0.351 223 H C -1.123 174.275 175.328 0.116 0.000 1.074 223 H CA -0.840 55.278 56.048 0.116 0.000 1.203 223 H CB 1.101 30.920 29.762 0.096 0.000 1.558 223 H HN -0.070 nan 8.280 nan 0.000 0.522 224 N N 3.915 122.638 118.700 0.039 0.000 2.425 224 N HA 0.048 4.788 4.740 -0.000 0.000 0.268 224 N C 0.296 175.622 175.510 -0.307 0.000 0.991 224 N CA -0.415 52.596 53.050 -0.063 0.000 0.931 224 N CB 1.398 39.913 38.487 0.048 0.000 1.130 224 N HN 0.701 nan 8.380 nan 0.000 0.493 225 N N 0.959 119.479 118.700 -0.301 0.000 2.207 225 N HA -0.035 4.705 4.740 -0.000 0.000 0.182 225 N C -0.083 175.214 175.510 -0.356 0.000 1.020 225 N CA 1.050 53.848 53.050 -0.421 0.000 0.858 225 N CB 0.253 38.546 38.487 -0.324 0.000 0.991 225 N HN 0.507 nan 8.380 nan 0.000 0.427 226 W N 0.005 121.266 121.300 -0.065 0.000 2.799 226 W HA 0.629 5.289 4.660 -0.000 0.000 0.349 226 W C 0.139 176.630 176.519 -0.046 0.000 1.100 226 W CA -0.789 56.529 57.345 -0.044 0.000 1.174 226 W CB 1.707 31.159 29.460 -0.015 0.000 1.427 226 W HN -0.149 nan 8.180 nan 0.000 0.547 227 G N 2.237 111.195 108.800 0.265 0.000 2.591 227 G HA2 0.700 4.660 3.960 -0.000 0.000 0.306 227 G HA3 0.700 4.660 3.960 -0.000 0.000 0.306 227 G C -1.750 173.281 174.900 0.218 0.000 1.334 227 G CA -0.717 44.483 45.100 0.166 0.000 0.981 227 G HN 0.277 nan 8.290 nan 0.000 0.491 228 I N 1.601 122.336 120.570 0.275 0.000 2.362 228 I HA 0.556 4.726 4.170 -0.000 0.000 0.289 228 I C 0.210 176.588 176.117 0.435 0.000 0.994 228 I CA -0.992 60.489 61.300 0.301 0.000 1.158 228 I CB 1.176 39.326 38.000 0.251 0.000 1.315 228 I HN 0.554 nan 8.210 nan 0.000 0.451 229 A N 8.088 131.154 122.820 0.410 0.000 2.318 229 A HA 0.849 5.169 4.320 -0.000 0.000 0.317 229 A C -0.590 177.294 177.584 0.500 0.000 1.159 229 A CA -0.486 51.846 52.037 0.492 0.000 0.799 229 A CB 1.044 20.232 19.000 0.313 0.000 1.194 229 A HN 0.637 nan 8.150 nan 0.000 0.479 230 I N 3.344 124.225 120.570 0.519 0.000 2.410 230 I HA 0.372 4.542 4.170 -0.000 0.000 0.286 230 I C -0.983 175.343 176.117 0.348 0.000 1.009 230 I CA -0.235 61.308 61.300 0.406 0.000 1.111 230 I CB 1.492 39.761 38.000 0.448 0.000 1.262 230 I HN 0.486 nan 8.210 nan 0.000 0.443 231 L N 7.792 129.138 121.223 0.205 0.000 2.365 231 L HA 0.515 4.855 4.340 -0.000 0.000 0.273 231 L C -2.559 174.343 176.870 0.054 0.000 1.000 231 L CA -1.911 52.967 54.840 0.064 0.000 0.819 231 L CB 2.392 44.472 42.059 0.036 0.000 1.284 231 L HN 0.253 nan 8.230 nan 0.000 0.418 232 P HA 0.179 nan 4.420 nan 0.000 0.274 232 P C 0.531 177.924 177.300 0.155 0.000 1.291 232 P CA -0.081 63.068 63.100 0.083 0.000 0.815 232 P CB 0.570 32.401 31.700 0.217 0.000 0.897 233 L N 2.075 123.399 121.223 0.169 0.000 2.131 233 L HA 0.081 4.421 4.340 -0.000 0.000 0.206 233 L C 1.067 178.050 176.870 0.188 0.000 1.087 233 L CA 0.904 55.858 54.840 0.189 0.000 0.767 233 L CB -0.181 42.011 42.059 0.221 0.000 0.917 233 L HN 0.289 nan 8.230 nan 0.000 0.441 234 A N 0.371 123.330 122.820 0.232 0.000 2.357 234 A HA 0.576 4.896 4.320 -0.000 0.000 0.295 234 A C -2.483 175.301 177.584 0.332 0.000 1.121 234 A CA -1.421 50.751 52.037 0.225 0.000 0.742 234 A CB 0.569 19.685 19.000 0.193 0.000 1.181 234 A HN -0.164 nan 8.150 nan 0.000 0.454 235 P HA 0.088 nan 4.420 nan 0.000 0.268 235 P C -0.126 177.282 177.300 0.180 0.000 1.208 235 P CA -0.140 63.148 63.100 0.314 0.000 0.777 235 P CB 0.652 32.466 31.700 0.190 0.000 0.875 236 L N 2.482 123.678 121.223 -0.044 0.000 2.455 236 L HA 0.307 4.647 4.340 -0.000 0.000 0.272 236 L C -0.089 176.676 176.870 -0.175 0.000 1.174 236 L CA 0.982 55.537 54.840 -0.475 0.000 0.869 236 L CB -0.523 40.843 42.059 -1.157 0.000 1.130 236 L HN 0.305 nan 8.230 nan 0.000 0.474 237 D N 3.656 124.001 120.400 -0.093 0.000 2.859 237 D HA 0.436 5.076 4.640 -0.000 0.000 0.223 237 D C -1.911 174.414 176.300 0.042 0.000 1.218 237 D CA -0.204 53.788 54.000 -0.013 0.000 0.850 237 D CB 1.389 42.193 40.800 0.006 0.000 1.656 237 D HN 0.281 nan 8.370 nan 0.000 0.484 238 F N 2.598 122.434 119.950 -0.190 0.000 2.591 238 F HA 0.606 5.133 4.527 -0.000 0.000 0.309 238 F C 0.993 176.680 175.800 -0.188 0.000 1.098 238 F CA 0.122 57.931 58.000 -0.318 0.000 0.937 238 F CB 1.325 39.992 39.000 -0.555 0.000 1.250 238 F HN 0.569 nan 8.300 nan 0.000 0.447 239 A N 3.279 125.492 122.820 -1.012 0.000 2.186 239 A HA -0.413 3.907 4.320 -0.000 0.000 0.328 239 A C 1.227 178.522 177.584 -0.482 0.000 4.918 239 A CA 4.001 55.514 52.037 -0.875 0.000 1.011 239 A CB -2.153 15.977 19.000 -1.450 0.000 0.565 239 A HN 1.759 nan 8.150 nan 0.000 0.439 240 T N -4.909 109.353 114.554 -0.486 0.000 3.622 240 T HA 0.408 4.758 4.350 -0.000 0.000 0.312 240 T C -0.486 174.114 174.700 -0.167 0.000 0.888 240 T CA 0.458 62.414 62.100 -0.240 0.000 0.957 240 T CB 0.240 68.996 68.868 -0.187 0.000 1.200 240 T HN 0.376 nan 8.240 nan 0.000 0.633 241 E N 2.759 122.852 120.200 -0.178 0.000 1.996 241 E HA 0.408 4.758 4.350 -0.000 0.000 0.280 241 E C 1.232 177.843 176.600 0.019 0.000 1.092 241 E CA -0.362 56.029 56.400 -0.014 0.000 0.862 241 E CB 1.048 30.840 29.700 0.153 0.000 1.066 241 E HN 0.438 nan 8.360 nan 0.000 0.396 242 S N 1.043 116.744 115.700 0.002 0.000 2.419 242 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 242 S C 0.918 175.535 174.600 0.029 0.000 1.019 242 S CA 0.566 58.772 58.200 0.009 0.000 0.982 242 S CB -0.284 62.919 63.200 0.005 0.000 0.789 242 S HN 0.325 nan 8.310 nan 0.000 0.490 243 S N 1.797 117.522 115.700 0.042 0.000 2.411 243 S HA 0.611 5.081 4.470 -0.000 0.000 0.294 243 S C -0.496 174.151 174.600 0.077 0.000 1.115 243 S CA -0.742 57.489 58.200 0.052 0.000 1.071 243 S CB 0.825 64.053 63.200 0.048 0.000 0.967 243 S HN 0.313 nan 8.310 nan 0.000 0.488 244 T N 1.760 116.347 114.554 0.056 0.000 3.041 244 T HA 0.526 4.876 4.350 -0.000 0.000 0.321 244 T C -1.391 173.317 174.700 0.013 0.000 1.184 244 T CA -0.779 61.349 62.100 0.046 0.000 1.050 244 T CB 1.894 70.794 68.868 0.054 0.000 1.159 244 T HN 0.697 nan 8.240 nan 0.000 0.469 245 E N 3.338 123.544 120.200 0.011 0.000 2.278 245 E HA 0.521 4.871 4.350 -0.000 0.000 0.272 245 E C -1.534 175.071 176.600 0.008 0.000 0.890 245 E CA -0.886 55.531 56.400 0.028 0.000 0.770 245 E CB 1.612 31.343 29.700 0.051 0.000 1.212 245 E HN 0.838 nan 8.360 nan 0.000 0.415 246 I N 1.176 121.766 120.570 0.033 0.000 2.533 246 I HA 0.643 4.813 4.170 -0.000 0.000 0.290 246 I C -2.738 173.435 176.117 0.094 0.000 1.056 246 I CA -2.619 58.692 61.300 0.020 0.000 1.057 246 I CB 2.581 40.558 38.000 -0.039 0.000 1.240 246 I HN 0.167 nan 8.210 nan 0.000 0.423 247 P HA 0.384 nan 4.420 nan 0.000 0.277 247 P C -0.851 176.429 177.300 -0.033 0.000 1.240 247 P CA -0.150 62.953 63.100 0.004 0.000 0.798 247 P CB 1.770 33.457 31.700 -0.021 0.000 0.979 248 I N 1.469 121.967 120.570 -0.120 0.000 2.439 248 I HA 0.222 4.392 4.170 -0.000 0.000 0.283 248 I C 0.138 176.122 176.117 -0.223 0.000 1.023 248 I CA -0.316 60.859 61.300 -0.209 0.000 1.100 248 I CB 1.736 39.498 38.000 -0.398 0.000 1.238 248 I HN 0.135 nan 8.210 nan 0.000 0.445 249 T N 6.679 121.116 114.554 -0.194 0.000 2.867 249 T HA 0.531 4.881 4.350 -0.000 0.000 0.282 249 T C -0.550 173.996 174.700 -0.257 0.000 1.000 249 T CA -0.406 61.579 62.100 -0.192 0.000 1.042 249 T CB 1.867 70.656 68.868 -0.131 0.000 0.973 249 T HN 0.217 nan 8.240 nan 0.000 0.465 250 L N 3.315 124.355 121.223 -0.304 0.000 2.319 250 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 250 L C -0.466 176.252 176.870 -0.254 0.000 1.005 250 L CA 0.006 54.618 54.840 -0.381 0.000 0.828 250 L CB 1.472 43.112 42.059 -0.698 0.000 1.227 250 L HN 0.629 nan 8.230 nan 0.000 0.415 251 T N 6.423 120.881 114.554 -0.160 0.000 2.786 251 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 251 T C -0.338 174.389 174.700 0.045 0.000 0.992 251 T CA -0.169 61.906 62.100 -0.042 0.000 0.954 251 T CB 0.698 69.536 68.868 -0.050 0.000 0.934 251 T HN 0.357 nan 8.240 nan 0.000 0.440 252 I N 2.143 122.761 120.570 0.081 0.000 2.608 252 I HA 0.751 4.921 4.170 -0.000 0.000 0.295 252 I C -0.284 175.915 176.117 0.136 0.000 1.049 252 I CA -1.280 60.067 61.300 0.078 0.000 1.063 252 I CB 2.030 39.963 38.000 -0.111 0.000 1.248 252 I HN 0.646 nan 8.210 nan 0.000 0.424 253 A N 7.289 130.123 122.820 0.024 0.000 2.332 253 A HA 0.769 5.089 4.320 -0.000 0.000 0.300 253 A C -2.740 174.760 177.584 -0.140 0.000 1.153 253 A CA -1.604 50.298 52.037 -0.224 0.000 0.764 253 A CB 0.974 19.425 19.000 -0.915 0.000 1.174 253 A HN 0.346 nan 8.150 nan 0.000 0.467 254 P HA 0.389 nan 4.420 nan 0.000 0.274 254 P C -0.687 176.475 177.300 -0.230 0.000 1.231 254 P CA 0.145 63.137 63.100 -0.181 0.000 0.790 254 P CB 0.829 32.371 31.700 -0.265 0.000 0.951 255 M N 0.690 120.092 119.600 -0.330 0.000 2.457 255 M HA 0.280 4.760 4.480 -0.000 0.000 0.300 255 M C -0.246 175.845 176.300 -0.349 0.000 1.141 255 M CA -0.495 54.633 55.300 -0.286 0.000 0.901 255 M CB 1.844 34.264 32.600 -0.301 0.000 1.687 255 M HN 0.334 nan 8.290 nan 0.000 0.449 256 C N 1.148 120.223 119.300 -0.375 0.000 4.056 256 C HA -0.151 4.309 4.460 -0.000 0.000 0.302 256 C C 0.292 174.944 174.990 -0.563 0.000 1.356 256 C CA -0.574 57.952 59.018 -0.820 0.000 2.074 256 C CB -3.409 23.668 27.740 -1.105 0.000 1.328 256 C HN 0.935 nan 8.230 nan 0.000 0.684 257 C N 2.163 121.344 119.300 -0.200 0.000 2.585 257 C HA 0.558 5.018 4.460 -0.000 0.000 0.406 257 C C 0.608 175.471 174.990 -0.211 0.000 1.312 257 C CA 0.111 58.990 59.018 -0.232 0.000 1.924 257 C CB -0.090 27.678 27.740 0.046 0.000 2.578 257 C HN 0.805 nan 8.230 nan 0.000 0.580 258 E N 2.253 122.106 120.200 -0.578 0.000 2.304 258 E HA 0.660 5.010 4.350 -0.000 0.000 0.277 258 E C -1.758 174.373 176.600 -0.781 0.000 0.898 258 E CA -0.510 55.648 56.400 -0.404 0.000 0.764 258 E CB 1.054 30.713 29.700 -0.069 0.000 1.216 258 E HN 0.469 nan 8.360 nan 0.000 0.419 259 F N 1.564 121.359 119.950 -0.258 0.000 2.546 259 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 259 F C -0.101 175.508 175.800 -0.318 0.000 1.076 259 F CA -0.792 56.959 58.000 -0.415 0.000 0.928 259 F CB 2.215 40.661 39.000 -0.923 0.000 1.189 259 F HN 0.465 nan 8.300 nan 0.000 0.465 260 N N -0.695 118.026 118.700 0.034 0.000 2.284 260 N HA 0.609 5.349 4.740 -0.000 0.000 0.289 260 N C -0.479 175.203 175.510 0.286 0.000 1.179 260 N CA -0.414 52.715 53.050 0.132 0.000 0.774 260 N CB 2.147 40.662 38.487 0.047 0.000 1.548 260 N HN 0.944 nan 8.380 nan 0.000 0.473 261 G N 0.686 109.670 108.800 0.307 0.000 2.401 261 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.283 261 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.283 261 G C -0.693 174.388 174.900 0.301 0.000 1.117 261 G CA -0.407 44.894 45.100 0.334 0.000 1.051 261 G HN 0.453 nan 8.290 nan 0.000 0.510 262 L N 0.292 121.649 121.223 0.223 0.000 2.416 262 L HA 0.833 5.173 4.340 -0.000 0.000 0.272 262 L C 0.748 177.636 176.870 0.030 0.000 1.161 262 L CA 0.343 55.181 54.840 -0.003 0.000 0.845 262 L CB 0.396 42.418 42.059 -0.062 0.000 1.119 262 L HN 0.716 nan 8.230 nan 0.000 0.464 263 R N 2.123 122.639 120.500 0.028 0.000 3.619 263 R HA 0.462 4.802 4.340 -0.000 0.000 0.259 263 R C -0.927 175.432 176.300 0.098 0.000 1.069 263 R CA -0.845 55.285 56.100 0.050 0.000 0.900 263 R CB -0.045 30.276 30.300 0.034 0.000 1.600 263 R HN 0.613 nan 8.270 nan 0.000 0.410 264 N N 1.258 119.988 118.700 0.050 0.000 2.467 264 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 264 N C -0.236 175.199 175.510 -0.124 0.000 1.234 264 N CA -0.440 52.625 53.050 0.024 0.000 0.952 264 N CB 1.069 39.551 38.487 -0.009 0.000 1.158 264 N HN 0.489 nan 8.380 nan 0.000 0.463 265 I N 0.258 120.601 120.570 -0.379 0.000 2.692 265 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 265 I C -0.007 175.933 176.117 -0.296 0.000 1.159 265 I CA 0.114 61.037 61.300 -0.628 0.000 1.423 265 I CB 0.533 37.916 38.000 -1.029 0.000 1.380 265 I HN 0.484 nan 8.210 nan 0.000 0.580 266 T N 6.781 121.220 114.554 -0.193 0.000 2.817 266 T HA 0.332 4.682 4.350 -0.000 0.000 0.293 266 T C -0.360 174.151 174.700 -0.314 0.000 0.964 266 T CA -0.367 61.664 62.100 -0.115 0.000 1.085 266 T CB 1.016 69.953 68.868 0.115 0.000 0.921 266 T HN 0.335 nan 8.240 nan 0.000 0.502 267 V N 6.685 126.440 119.914 -0.267 0.000 2.327 267 V HA 0.304 4.424 4.120 -0.000 0.000 0.272 267 V C -1.744 174.215 176.094 -0.225 0.000 1.019 267 V CA -1.554 60.551 62.300 -0.325 0.000 0.814 267 V CB 0.781 32.466 31.823 -0.231 0.000 1.040 267 V HN 0.801 nan 8.190 nan 0.000 0.440 268 P HA 0.281 nan 4.420 nan 0.000 0.274 268 P C -0.224 177.032 177.300 -0.074 0.000 1.231 268 P CA -0.619 62.419 63.100 -0.104 0.000 0.790 268 P CB 1.250 32.979 31.700 0.048 0.000 0.951 269 R N 0.907 121.366 120.500 -0.068 0.000 2.594 269 R HA 0.300 4.640 4.340 -0.000 0.000 0.272 269 R C -0.052 176.266 176.300 0.030 0.000 1.074 269 R CA 0.149 56.227 56.100 -0.036 0.000 1.105 269 R CB 0.282 30.550 30.300 -0.053 0.000 1.008 269 R HN 0.698 nan 8.270 nan 0.000 0.472 270 T N 0.666 115.231 114.554 0.017 0.000 2.916 270 T HA 0.343 4.693 4.350 -0.000 0.000 0.292 270 T C -0.779 173.933 174.700 0.019 0.000 1.064 270 T CA -0.689 61.433 62.100 0.036 0.000 1.011 270 T CB 1.580 70.461 68.868 0.022 0.000 1.152 270 T HN 0.861 nan 8.240 nan 0.000 0.510 271 Q N 0.000 119.812 119.800 0.020 0.000 2.315 271 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 271 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 271 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 271 Q HN 0.000 nan 8.270 nan 0.000 0.481