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 1kl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.094 176.117 -0.039 0.000 1.063 1 I CA 0.000 61.244 61.300 -0.093 0.000 1.566 1 I CB 0.000 37.813 38.000 -0.312 0.000 1.214 2 T N 1.828 116.354 114.554 -0.046 0.000 2.767 2 T HA 0.829 5.179 4.350 -0.000 0.000 0.288 2 T C 0.128 174.810 174.700 -0.030 0.000 0.963 2 T CA 0.278 62.366 62.100 -0.020 0.000 1.019 2 T CB 0.833 69.692 68.868 -0.015 0.000 0.923 2 T HN 1.196 nan 8.240 nan 0.000 0.468 3 G N 1.846 110.643 108.800 -0.005 0.000 2.570 3 G HA2 0.528 4.488 3.960 -0.000 0.000 0.310 3 G HA3 0.528 4.488 3.960 -0.000 0.000 0.310 3 G C -1.199 173.728 174.900 0.045 0.000 1.266 3 G CA -0.683 44.419 45.100 0.003 0.000 0.825 3 G HN 0.532 nan 8.290 nan 0.000 0.483 4 T N 1.402 116.011 114.554 0.092 0.000 2.767 4 T HA 0.576 4.926 4.350 -0.000 0.000 0.284 4 T C 0.273 175.057 174.700 0.140 0.000 0.973 4 T CA -0.099 62.074 62.100 0.121 0.000 0.996 4 T CB 1.276 70.246 68.868 0.171 0.000 0.927 4 T HN 0.467 nan 8.240 nan 0.000 0.456 5 S N 2.692 118.450 115.700 0.097 0.000 2.531 5 S HA 0.487 4.957 4.470 -0.000 0.000 0.279 5 S C 0.537 175.203 174.600 0.110 0.000 1.305 5 S CA -0.364 57.890 58.200 0.090 0.000 1.058 5 S CB 0.826 64.054 63.200 0.046 0.000 0.899 5 S HN 0.809 nan 8.310 nan 0.000 0.493 6 T N 1.634 116.269 114.554 0.134 0.000 2.671 6 T HA 0.589 4.939 4.350 -0.000 0.000 0.300 6 T C -1.719 173.046 174.700 0.109 0.000 1.238 6 T CA -0.512 61.666 62.100 0.131 0.000 1.020 6 T CB 0.986 69.972 68.868 0.196 0.000 1.503 6 T HN 0.291 nan 8.240 nan 0.000 0.497 7 V N 1.603 121.567 119.914 0.083 0.000 2.531 7 V HA 0.781 4.901 4.120 -0.000 0.000 0.301 7 V C 0.798 176.916 176.094 0.041 0.000 1.034 7 V CA -0.368 61.966 62.300 0.056 0.000 0.865 7 V CB 1.230 33.074 31.823 0.035 0.000 0.995 7 V HN 1.083 nan 8.190 nan 0.000 0.424 8 G N 2.126 110.954 108.800 0.046 0.000 2.705 8 G HA2 0.714 4.674 3.960 -0.000 0.000 0.299 8 G HA3 0.714 4.674 3.960 -0.000 0.000 0.299 8 G C -1.293 173.616 174.900 0.014 0.000 1.315 8 G CA -0.738 44.394 45.100 0.053 0.000 1.045 8 G HN 0.712 nan 8.290 nan 0.000 0.517 9 V N -0.810 119.110 119.914 0.011 0.000 2.789 9 V HA 0.941 5.061 4.120 -0.000 0.000 0.311 9 V C 0.181 176.084 176.094 -0.319 0.000 1.073 9 V CA 0.533 62.780 62.300 -0.087 0.000 0.921 9 V CB 1.736 33.569 31.823 0.017 0.000 1.009 9 V HN 1.479 nan 8.190 nan 0.000 0.426 10 G N 4.569 113.105 108.800 -0.439 0.000 2.682 10 G HA2 0.659 4.619 3.960 -0.000 0.000 0.303 10 G HA3 0.659 4.619 3.960 -0.000 0.000 0.303 10 G C -1.753 172.899 174.900 -0.413 0.000 1.341 10 G CA -0.952 43.739 45.100 -0.683 0.000 0.784 10 G HN 0.825 nan 8.290 nan 0.000 0.497 11 R N -0.420 119.926 120.500 -0.256 0.000 2.561 11 R HA 0.608 4.948 4.340 -0.000 0.000 0.297 11 R C 0.407 176.648 176.300 -0.098 0.000 0.969 11 R CA -0.277 55.801 56.100 -0.037 0.000 0.879 11 R CB 1.571 31.993 30.300 0.204 0.000 1.178 11 R HN 0.840 nan 8.270 nan 0.000 0.445 12 G N 0.958 109.682 108.800 -0.126 0.000 2.563 12 G HA2 0.170 4.130 3.960 -0.000 0.000 0.283 12 G HA3 0.170 4.130 3.960 -0.000 0.000 0.283 12 G C 0.866 175.733 174.900 -0.055 0.000 1.309 12 G CA -0.600 44.415 45.100 -0.141 0.000 1.022 12 G HN 0.412 nan 8.290 nan 0.000 0.501 13 V N -0.014 119.874 119.914 -0.043 0.000 2.380 13 V HA -0.148 3.972 4.120 -0.000 0.000 0.251 13 V C 2.495 178.605 176.094 0.027 0.000 1.063 13 V CA 1.417 63.720 62.300 0.005 0.000 1.055 13 V CB -0.578 31.256 31.823 0.018 0.000 0.657 13 V HN 0.462 nan 8.190 nan 0.000 0.455 14 L N 0.189 121.426 121.223 0.023 0.000 2.612 14 L HA 0.291 4.631 4.340 -0.000 0.000 0.230 14 L C 1.696 178.578 176.870 0.019 0.000 1.140 14 L CA 0.761 55.617 54.840 0.027 0.000 0.896 14 L CB -0.560 41.518 42.059 0.031 0.000 1.065 14 L HN 0.569 nan 8.230 nan 0.000 0.447 15 G N 0.579 109.390 108.800 0.018 0.000 2.159 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 15 G C -0.019 174.892 174.900 0.019 0.000 0.977 15 G CA 0.317 45.434 45.100 0.028 0.000 0.652 15 G HN 0.550 nan 8.290 nan 0.000 0.531 16 D N 0.078 120.471 120.400 -0.010 0.000 2.255 16 D HA 0.435 5.075 4.640 -0.000 0.000 0.249 16 D C 0.203 176.473 176.300 -0.049 0.000 1.078 16 D CA -0.420 53.561 54.000 -0.031 0.000 0.896 16 D CB 1.175 41.943 40.800 -0.055 0.000 1.194 16 D HN 0.424 nan 8.370 nan 0.000 0.429 17 Q N 0.966 120.753 119.800 -0.022 0.000 2.261 17 Q HA 0.287 4.627 4.340 -0.000 0.000 0.252 17 Q C -0.603 175.329 176.000 -0.114 0.000 0.915 17 Q CA -0.644 55.157 55.803 -0.003 0.000 0.915 17 Q CB 0.788 29.584 28.738 0.097 0.000 1.204 17 Q HN 0.563 nan 8.270 nan 0.000 0.421 18 K N 2.272 122.562 120.400 -0.183 0.000 2.556 18 K HA 0.423 4.743 4.320 -0.000 0.000 0.274 18 K C -1.271 175.221 176.600 -0.179 0.000 0.966 18 K CA -0.964 55.161 56.287 -0.271 0.000 0.865 18 K CB 1.059 33.162 32.500 -0.661 0.000 1.444 18 K HN 0.471 nan 8.250 nan 0.000 0.433 19 N N 1.739 120.393 118.700 -0.076 0.000 2.498 19 N HA 0.468 5.208 4.740 -0.000 0.000 0.287 19 N C -0.213 175.326 175.510 0.049 0.000 1.097 19 N CA -0.413 52.631 53.050 -0.011 0.000 0.973 19 N CB 1.213 39.718 38.487 0.030 0.000 1.153 19 N HN 0.575 nan 8.380 nan 0.000 0.472 20 I N -1.313 119.254 120.570 -0.004 0.000 2.730 20 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 20 I C -0.559 175.571 176.117 0.020 0.000 1.089 20 I CA -1.097 60.216 61.300 0.021 0.000 1.041 20 I CB 1.977 39.920 38.000 -0.095 0.000 1.235 20 I HN 0.054 nan 8.210 nan 0.000 0.423 21 N N 4.068 122.798 118.700 0.050 0.000 2.430 21 N HA 0.324 5.064 4.740 -0.000 0.000 0.265 21 N C -0.193 175.385 175.510 0.112 0.000 1.100 21 N CA 0.060 53.142 53.050 0.054 0.000 0.961 21 N CB 1.579 40.060 38.487 -0.010 0.000 1.075 21 N HN 0.881 nan 8.380 nan 0.000 0.478 22 T N -1.411 113.207 114.554 0.107 0.000 2.858 22 T HA 0.605 4.955 4.350 -0.000 0.000 0.285 22 T C -0.155 174.660 174.700 0.193 0.000 1.052 22 T CA -0.699 61.491 62.100 0.151 0.000 1.009 22 T CB 1.705 70.722 68.868 0.247 0.000 1.241 22 T HN 0.176 nan 8.240 nan 0.000 0.542 23 T N 1.396 116.101 114.554 0.252 0.000 2.848 23 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 23 T C -1.901 172.996 174.700 0.328 0.000 0.995 23 T CA -0.452 61.789 62.100 0.235 0.000 0.970 23 T CB 0.937 69.888 68.868 0.139 0.000 0.976 23 T HN 0.623 nan 8.240 nan 0.000 0.441 24 Y N 2.240 122.591 120.300 0.085 0.000 2.328 24 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 24 Y C 0.025 175.906 175.900 -0.033 0.000 1.008 24 Y CA -0.766 57.269 58.100 -0.108 0.000 1.129 24 Y CB 1.311 39.618 38.460 -0.255 0.000 1.185 24 Y HN 0.587 nan 8.280 nan 0.000 0.476 25 S N 4.629 119.960 115.700 -0.615 0.000 2.612 25 S HA 0.342 4.811 4.470 -0.000 0.000 0.167 25 S C 0.033 174.397 174.600 -0.393 0.000 0.961 25 S CA 0.314 58.228 58.200 -0.477 0.000 1.085 25 S CB -0.444 62.691 63.200 -0.110 0.000 1.477 25 S HN 1.027 nan 8.310 nan 0.000 0.413 26 T N 1.741 115.827 114.554 -0.779 0.000 13.029 26 T HA -0.250 4.100 4.350 -0.000 0.000 0.417 26 T C -0.092 174.347 174.700 -0.435 0.000 1.457 26 T CA 2.023 63.851 62.100 -0.453 0.000 2.388 26 T CB -1.411 67.342 68.868 -0.191 0.000 2.799 26 T HN 0.653 nan 8.240 nan 0.000 0.661 27 Y N -0.404 119.744 120.300 -0.253 0.000 2.602 27 Y HA 0.633 5.183 4.550 -0.000 0.000 0.330 27 Y C -0.224 175.496 175.900 -0.300 0.000 1.114 27 Y CA -1.126 56.815 58.100 -0.266 0.000 1.182 27 Y CB 0.897 39.046 38.460 -0.518 0.000 1.305 27 Y HN 0.233 nan 8.280 nan 0.000 0.502 28 Y N 0.822 121.202 120.300 0.134 0.000 2.335 28 Y HA 0.375 4.925 4.550 -0.000 0.000 0.339 28 Y C -1.027 174.913 175.900 0.067 0.000 0.987 28 Y CA -0.762 57.473 58.100 0.224 0.000 1.140 28 Y CB 0.424 39.032 38.460 0.248 0.000 1.173 28 Y HN 0.377 nan 8.280 nan 0.000 0.486 29 Y N 2.128 122.626 120.300 0.331 0.000 2.457 29 Y HA 0.411 4.961 4.550 -0.000 0.000 0.333 29 Y C -0.059 175.903 175.900 0.103 0.000 1.119 29 Y CA -1.230 57.004 58.100 0.223 0.000 1.143 29 Y CB 1.140 39.669 38.460 0.115 0.000 1.230 29 Y HN 0.394 nan 8.280 nan 0.000 0.469 30 L N 3.200 124.506 121.223 0.138 0.000 2.384 30 L HA 0.209 4.549 4.340 -0.000 0.000 0.258 30 L C -0.355 176.367 176.870 -0.246 0.000 1.266 30 L CA 0.277 54.885 54.840 -0.387 0.000 1.162 30 L CB -0.315 41.362 42.059 -0.637 0.000 1.375 30 L HN 0.568 nan 8.230 nan 0.000 0.420 31 Q N 1.861 121.608 119.800 -0.088 0.000 2.294 31 Q HA 0.179 4.519 4.340 -0.000 0.000 0.264 31 Q C -1.409 174.525 176.000 -0.110 0.000 0.992 31 Q CA -0.700 54.986 55.803 -0.195 0.000 0.747 31 Q CB 2.176 30.788 28.738 -0.210 0.000 1.262 31 Q HN 0.259 nan 8.270 nan 0.000 0.452 32 D N 3.065 123.369 120.400 -0.160 0.000 2.412 32 D HA 0.183 4.823 4.640 -0.000 0.000 0.224 32 D C -0.074 176.078 176.300 -0.246 0.000 1.093 32 D CA -0.221 53.684 54.000 -0.159 0.000 0.850 32 D CB 0.891 41.530 40.800 -0.269 0.000 1.046 32 D HN 0.549 nan 8.370 nan 0.000 0.507 33 N N 1.859 120.463 118.700 -0.159 0.000 2.398 33 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 33 N C 1.348 176.787 175.510 -0.118 0.000 1.122 33 N CA 0.312 53.283 53.050 -0.132 0.000 0.866 33 N CB 0.440 38.888 38.487 -0.066 0.000 0.970 33 N HN 0.525 nan 8.380 nan 0.000 0.462 34 T N -2.048 112.422 114.554 -0.139 0.000 3.100 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.253 34 T C 0.777 175.360 174.700 -0.195 0.000 1.118 34 T CA 0.143 62.166 62.100 -0.127 0.000 1.058 34 T CB 0.236 69.043 68.868 -0.103 0.000 0.953 34 T HN -0.001 nan 8.240 nan 0.000 0.515 35 R N 1.014 121.319 120.500 -0.325 0.000 2.388 35 R HA 0.555 4.895 4.340 -0.000 0.000 0.314 35 R C 1.111 177.094 176.300 -0.528 0.000 0.959 35 R CA -0.183 55.541 56.100 -0.626 0.000 0.851 35 R CB 1.355 31.022 30.300 -1.055 0.000 1.168 35 R HN 0.344 nan 8.270 nan 0.000 0.472 36 G N 2.950 111.605 108.800 -0.241 0.000 2.614 36 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.303 36 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.303 36 G C 0.368 175.250 174.900 -0.030 0.000 1.270 36 G CA 0.262 45.349 45.100 -0.022 0.000 0.988 36 G HN 0.617 nan 8.290 nan 0.000 0.551 37 N N 3.192 121.904 118.700 0.020 0.000 2.370 37 N HA 0.403 5.143 4.740 -0.000 0.000 0.198 37 N C 1.001 176.601 175.510 0.150 0.000 1.156 37 N CA 1.753 54.847 53.050 0.074 0.000 0.839 37 N CB 0.089 38.628 38.487 0.087 0.000 0.989 37 N HN 1.895 nan 8.380 nan 0.000 0.468 38 G N 0.370 109.181 108.800 0.019 0.000 2.587 38 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.686 38 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.686 38 G C -1.171 173.687 174.900 -0.070 0.000 1.236 38 G CA -0.916 44.118 45.100 -0.109 0.000 0.820 38 G HN 0.094 nan 8.290 nan 0.000 0.645 39 I N 0.625 120.996 120.570 -0.332 0.000 2.418 39 I HA 0.554 4.724 4.170 -0.000 0.000 0.287 39 I C -0.551 175.439 176.117 -0.211 0.000 1.008 39 I CA -0.621 60.605 61.300 -0.123 0.000 1.104 39 I CB 1.445 39.291 38.000 -0.257 0.000 1.264 39 I HN 0.352 nan 8.210 nan 0.000 0.438 40 F N 3.347 123.409 119.950 0.187 0.000 2.482 40 F HA 0.502 5.029 4.527 0.000 0.000 0.331 40 F C 0.254 176.166 175.800 0.186 0.000 1.115 40 F CA -0.687 57.402 58.000 0.148 0.000 0.955 40 F CB 2.221 41.298 39.000 0.128 0.000 1.136 40 F HN 0.214 nan 8.300 nan 0.000 0.452 41 T N 2.522 117.187 114.554 0.185 0.000 2.824 41 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 41 T C -1.208 173.561 174.700 0.115 0.000 0.993 41 T CA -0.660 61.569 62.100 0.215 0.000 0.967 41 T CB 0.691 69.621 68.868 0.103 0.000 0.960 41 T HN 0.242 nan 8.240 nan 0.000 0.441 42 Y N 0.847 121.333 120.300 0.310 0.000 2.528 42 Y HA 0.534 5.084 4.550 0.000 0.000 0.335 42 Y C 0.234 176.369 175.900 0.392 0.000 1.093 42 Y CA -1.471 56.823 58.100 0.323 0.000 1.134 42 Y CB 1.068 39.652 38.460 0.205 0.000 1.253 42 Y HN 0.465 nan 8.280 nan 0.000 0.478 43 D N 0.608 121.292 120.400 0.474 0.000 2.329 43 D HA 0.434 5.073 4.640 -0.000 0.000 0.232 43 D C 0.179 176.621 176.300 0.235 0.000 1.088 43 D CA -0.215 53.988 54.000 0.339 0.000 0.835 43 D CB 1.650 42.406 40.800 -0.074 0.000 1.078 43 D HN 0.670 nan 8.370 nan 0.000 0.495 44 A N 3.965 126.935 122.820 0.250 0.000 2.218 44 A HA 0.054 4.374 4.320 -0.000 0.000 0.209 44 A C 0.925 178.571 177.584 0.104 0.000 1.168 44 A CA 0.110 52.259 52.037 0.186 0.000 0.804 44 A CB -0.383 18.769 19.000 0.253 0.000 0.834 44 A HN 0.755 nan 8.150 nan 0.000 0.482 45 K N -2.112 118.315 120.400 0.045 0.000 3.035 45 K HA -0.288 4.032 4.320 -0.000 0.000 0.262 45 K C -0.456 176.102 176.600 -0.069 0.000 1.024 45 K CA 0.708 56.927 56.287 -0.114 0.000 0.748 45 K CB -2.169 30.298 32.500 -0.055 0.000 1.247 45 K HN 0.587 nan 8.250 nan 0.000 0.482 46 Y N -3.436 116.950 120.300 0.143 0.000 4.881 46 Y HA -0.348 4.202 4.550 -0.000 0.000 0.241 46 Y C 0.804 176.684 175.900 -0.034 0.000 0.985 46 Y CA 1.119 59.260 58.100 0.068 0.000 1.976 46 Y CB -1.536 36.962 38.460 0.063 0.000 1.528 46 Y HN 0.287 nan 8.280 nan 0.000 0.581 47 R N -0.140 120.401 120.500 0.068 0.000 2.705 47 R HA 0.658 4.998 4.340 -0.000 0.000 0.246 47 R C 1.387 177.581 176.300 -0.177 0.000 1.142 47 R CA 0.299 56.381 56.100 -0.031 0.000 1.114 47 R CB 0.291 30.596 30.300 0.008 0.000 1.256 47 R HN 0.215 nan 8.270 nan 0.000 0.536 48 T N -3.864 110.585 114.554 -0.176 0.000 3.044 48 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 48 T C 0.560 175.313 174.700 0.088 0.000 1.019 48 T CA -0.367 61.616 62.100 -0.195 0.000 0.921 48 T CB -0.141 68.594 68.868 -0.220 0.000 1.053 48 T HN 0.603 nan 8.240 nan 0.000 0.533 49 T N 1.853 116.436 114.554 0.048 0.000 2.794 49 T HA 0.650 5.000 4.350 -0.000 0.000 0.296 49 T C -0.144 174.593 174.700 0.062 0.000 0.949 49 T CA -0.762 61.368 62.100 0.049 0.000 1.101 49 T CB 0.743 69.623 68.868 0.020 0.000 0.905 49 T HN 0.275 nan 8.240 nan 0.000 0.516 50 L N 4.659 125.900 121.223 0.029 0.000 2.330 50 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 50 L C -0.997 175.809 176.870 -0.106 0.000 1.013 50 L CA -2.414 52.406 54.840 -0.033 0.000 0.816 50 L CB 2.171 44.192 42.059 -0.065 0.000 1.287 50 L HN 0.499 nan 8.230 nan 0.000 0.435 51 P HA 0.149 nan 4.420 nan 0.000 0.245 51 P C 0.549 177.782 177.300 -0.113 0.000 1.203 51 P CA 0.695 63.612 63.100 -0.305 0.000 0.792 51 P CB 1.029 32.242 31.700 -0.811 0.000 0.997 52 G N 0.758 109.546 108.800 -0.020 0.000 2.451 52 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.208 52 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.208 52 G C -0.737 174.286 174.900 0.206 0.000 1.248 52 G CA -0.133 45.030 45.100 0.105 0.000 0.989 52 G HN 0.512 nan 8.290 nan 0.000 0.559 53 S N -0.457 115.390 115.700 0.245 0.000 2.472 53 S HA 0.667 5.137 4.470 -0.000 0.000 0.303 53 S C -0.085 174.691 174.600 0.294 0.000 1.099 53 S CA -0.304 58.042 58.200 0.244 0.000 1.077 53 S CB 1.941 65.185 63.200 0.074 0.000 1.031 53 S HN 1.851 nan 8.310 nan 0.000 0.487 54 L N 4.286 125.635 121.223 0.210 0.000 2.578 54 L HA 0.130 4.470 4.340 -0.000 0.000 0.279 54 L C 0.172 177.132 176.870 0.151 0.000 1.227 54 L CA -0.042 54.745 54.840 -0.089 0.000 0.900 54 L CB -0.182 41.838 42.059 -0.064 0.000 1.144 54 L HN 0.876 nan 8.230 nan 0.000 0.496 55 W N 7.048 128.345 121.300 -0.006 0.000 2.489 55 W HA 0.346 5.006 4.660 -0.000 0.000 0.327 55 W C -0.462 176.084 176.519 0.046 0.000 1.436 55 W CA -0.154 57.220 57.345 0.048 0.000 1.315 55 W CB 0.326 29.797 29.460 0.018 0.000 1.373 55 W HN 0.741 nan 8.180 nan 0.000 0.557 56 A N 5.240 127.962 122.820 -0.164 0.000 2.330 56 A HA 0.462 4.782 4.320 -0.000 0.000 0.327 56 A C -1.373 176.098 177.584 -0.188 0.000 1.155 56 A CA -0.563 51.227 52.037 -0.412 0.000 0.803 56 A CB 1.482 19.965 19.000 -0.862 0.000 1.208 56 A HN 0.594 nan 8.150 nan 0.000 0.477 57 D N 1.045 121.466 120.400 0.036 0.000 2.738 57 D HA 0.608 5.248 4.640 -0.000 0.000 0.237 57 D C 0.736 177.187 176.300 0.252 0.000 1.123 57 D CA 0.176 54.229 54.000 0.088 0.000 0.856 57 D CB 1.984 42.700 40.800 -0.139 0.000 1.552 57 D HN 0.461 nan 8.370 nan 0.000 0.480 58 A N 2.644 125.591 122.820 0.210 0.000 1.968 58 A HA -0.019 4.300 4.320 -0.000 0.000 0.217 58 A C 1.167 178.873 177.584 0.203 0.000 1.169 58 A CA 1.574 53.749 52.037 0.230 0.000 0.638 58 A CB -0.150 18.930 19.000 0.133 0.000 0.812 58 A HN 0.692 nan 8.150 nan 0.000 0.446 59 D N -3.806 116.591 120.400 -0.005 0.000 2.503 59 D HA 0.087 4.727 4.640 -0.000 0.000 0.218 59 D C 0.363 176.344 176.300 -0.532 0.000 1.183 59 D CA 0.126 54.030 54.000 -0.159 0.000 0.827 59 D CB -0.567 40.167 40.800 -0.111 0.000 1.034 59 D HN 0.142 nan 8.370 nan 0.000 0.510 60 N N 0.152 118.433 118.700 -0.697 0.000 2.800 60 N HA -0.201 4.539 4.740 -0.000 0.000 0.250 60 N C -1.179 174.081 175.510 -0.418 0.000 1.078 60 N CA 0.788 53.419 53.050 -0.698 0.000 0.804 60 N CB -1.104 36.663 38.487 -1.200 0.000 1.135 60 N HN 0.545 nan 8.380 nan 0.000 0.565 61 Q N -0.400 119.064 119.800 -0.560 0.000 2.325 61 Q HA 0.399 4.739 4.340 -0.000 0.000 0.270 61 Q C -0.829 174.815 176.000 -0.593 0.000 1.020 61 Q CA -0.456 55.139 55.803 -0.347 0.000 0.785 61 Q CB 0.774 29.481 28.738 -0.053 0.000 1.259 61 Q HN 0.222 nan 8.270 nan 0.000 0.452 62 F N 2.189 121.852 119.950 -0.478 0.000 2.438 62 F HA 0.322 4.849 4.527 -0.000 0.000 0.315 62 F C -0.039 175.485 175.800 -0.460 0.000 1.258 62 F CA -0.439 57.349 58.000 -0.354 0.000 1.180 62 F CB 0.197 38.995 39.000 -0.337 0.000 1.412 62 F HN 0.545 nan 8.300 nan 0.000 0.544 63 F N 0.594 120.602 119.950 0.096 0.000 2.678 63 F HA 0.432 4.959 4.527 -0.000 0.000 0.305 63 F C 1.404 177.255 175.800 0.085 0.000 1.090 63 F CA -0.607 57.435 58.000 0.071 0.000 1.272 63 F CB -0.276 38.743 39.000 0.032 0.000 1.060 63 F HN 0.196 nan 8.300 nan 0.000 0.576 64 A N 0.229 123.196 122.820 0.243 0.000 2.371 64 A HA 0.373 4.693 4.320 -0.000 0.000 0.257 64 A C 1.584 179.313 177.584 0.242 0.000 1.089 64 A CA 0.365 52.541 52.037 0.232 0.000 0.794 64 A CB 0.259 19.403 19.000 0.241 0.000 1.029 64 A HN 0.338 nan 8.150 nan 0.000 0.488 65 S N 1.202 117.039 115.700 0.229 0.000 2.383 65 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 65 S C 1.677 176.459 174.600 0.303 0.000 1.030 65 S CA 1.952 60.287 58.200 0.225 0.000 1.002 65 S CB -0.779 62.543 63.200 0.203 0.000 0.829 65 S HN 0.847 nan 8.310 nan 0.000 0.467 66 Y N 2.886 123.333 120.300 0.244 0.000 2.333 66 Y HA -0.067 4.483 4.550 -0.000 0.000 0.290 66 Y C 1.496 177.706 175.900 0.517 0.000 1.144 66 Y CA 1.558 59.872 58.100 0.356 0.000 1.228 66 Y CB -0.363 38.240 38.460 0.238 0.000 0.985 66 Y HN 0.261 nan 8.280 nan 0.000 0.542 67 D N -0.342 120.303 120.400 0.408 0.000 2.194 67 D HA -0.073 4.567 4.640 -0.000 0.000 0.204 67 D C 2.322 178.554 176.300 -0.113 0.000 0.964 67 D CA 1.008 55.126 54.000 0.195 0.000 0.846 67 D CB -0.574 40.385 40.800 0.265 0.000 0.962 67 D HN 0.414 nan 8.370 nan 0.000 0.490 68 A N 2.064 124.871 122.820 -0.021 0.000 1.896 68 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 68 A C -0.149 177.313 177.584 -0.203 0.000 1.206 68 A CA 1.933 53.915 52.037 -0.092 0.000 0.647 68 A CB -1.719 17.280 19.000 -0.002 0.000 0.828 68 A HN 0.214 nan 8.150 nan 0.000 0.455 69 P HA -0.076 nan 4.420 nan 0.000 0.217 69 P C 1.656 178.714 177.300 -0.404 0.000 1.150 69 P CA 1.841 64.754 63.100 -0.312 0.000 0.832 69 P CB -0.114 31.336 31.700 -0.417 0.000 0.787 70 A N -0.674 121.805 122.820 -0.569 0.000 1.897 70 A HA -0.118 4.202 4.320 -0.000 0.000 0.215 70 A C 2.313 179.547 177.584 -0.584 0.000 1.181 70 A CA 1.493 53.100 52.037 -0.717 0.000 0.620 70 A CB -1.647 16.405 19.000 -1.580 0.000 0.821 70 A HN -0.002 nan 8.150 nan 0.000 0.443 71 V N 0.752 120.326 119.914 -0.566 0.000 2.287 71 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 71 V C 2.208 178.085 176.094 -0.362 0.000 1.053 71 V CA 2.464 64.473 62.300 -0.485 0.000 1.027 71 V CB -0.765 30.806 31.823 -0.420 0.000 0.646 71 V HN 0.497 nan 8.190 nan 0.000 0.447 72 D N -0.023 120.162 120.400 -0.358 0.000 2.144 72 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 72 D C 2.215 178.354 176.300 -0.268 0.000 0.978 72 D CA 1.511 55.271 54.000 -0.401 0.000 0.833 72 D CB -0.310 40.346 40.800 -0.238 0.000 0.961 72 D HN 0.425 nan 8.370 nan 0.000 0.470 73 A N 0.213 122.884 122.820 -0.250 0.000 1.902 73 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 73 A C 2.054 179.616 177.584 -0.036 0.000 1.181 73 A CA 1.833 53.746 52.037 -0.207 0.000 0.623 73 A CB -0.807 18.048 19.000 -0.242 0.000 0.818 73 A HN 0.271 nan 8.150 nan 0.000 0.443 74 H N -2.381 116.580 119.070 -0.181 0.000 2.299 74 H HA -0.150 4.406 4.556 -0.000 0.000 0.302 74 H C 1.867 177.123 175.328 -0.119 0.000 1.078 74 H CA 2.202 58.160 56.048 -0.150 0.000 1.323 74 H CB -0.433 29.173 29.762 -0.260 0.000 1.381 74 H HN 0.552 nan 8.280 nan 0.000 0.498 75 Y N -0.395 119.751 120.300 -0.256 0.000 2.145 75 Y HA -0.281 4.269 4.550 -0.000 0.000 0.286 75 Y C 1.705 177.486 175.900 -0.198 0.000 1.145 75 Y CA 1.724 59.635 58.100 -0.314 0.000 1.148 75 Y CB -0.461 37.725 38.460 -0.457 0.000 0.981 75 Y HN 0.235 nan 8.280 nan 0.000 0.507 76 Y N -0.417 119.932 120.300 0.082 0.000 2.352 76 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 76 Y C 2.511 178.411 175.900 -0.000 0.000 1.136 76 Y CA 0.468 58.591 58.100 0.039 0.000 1.227 76 Y CB -1.257 37.237 38.460 0.058 0.000 0.991 76 Y HN 0.254 nan 8.280 nan 0.000 0.545 77 A N -0.029 122.864 122.820 0.121 0.000 1.930 77 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 77 A C 2.642 180.263 177.584 0.062 0.000 1.175 77 A CA 1.584 53.693 52.037 0.120 0.000 0.627 77 A CB -1.308 17.750 19.000 0.098 0.000 0.815 77 A HN 0.430 nan 8.150 nan 0.000 0.443 78 G N -0.456 108.281 108.800 -0.104 0.000 2.418 78 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 78 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 78 G C 1.499 176.385 174.900 -0.023 0.000 1.158 78 G CA 1.228 46.237 45.100 -0.152 0.000 0.771 78 G HN 0.302 nan 8.290 nan 0.000 0.545 79 V N 1.102 120.983 119.914 -0.055 0.000 2.343 79 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 79 V C 3.160 179.372 176.094 0.197 0.000 1.051 79 V CA 2.349 64.702 62.300 0.088 0.000 1.036 79 V CB -0.942 30.967 31.823 0.143 0.000 0.654 79 V HN 0.392 nan 8.190 nan 0.000 0.451 80 T N -0.852 113.815 114.554 0.188 0.000 2.746 80 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 80 T C 1.756 176.628 174.700 0.287 0.000 1.039 80 T CA 1.977 64.205 62.100 0.213 0.000 1.142 80 T CB -0.389 68.619 68.868 0.233 0.000 0.866 80 T HN 0.587 nan 8.240 nan 0.000 0.444 81 Y N 2.471 122.856 120.300 0.141 0.000 2.181 81 Y HA -0.180 4.369 4.550 -0.000 0.000 0.288 81 Y C 1.935 177.876 175.900 0.068 0.000 1.146 81 Y CA 1.450 59.618 58.100 0.114 0.000 1.164 81 Y CB -0.473 38.009 38.460 0.036 0.000 0.982 81 Y HN 0.113 nan 8.280 nan 0.000 0.515 82 D N -0.830 119.741 120.400 0.284 0.000 2.117 82 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 82 D C 1.924 178.159 176.300 -0.108 0.000 0.987 82 D CA 1.683 55.779 54.000 0.161 0.000 0.829 82 D CB -0.860 40.087 40.800 0.246 0.000 0.961 82 D HN 0.522 nan 8.370 nan 0.000 0.460 83 Y N 0.486 120.556 120.300 -0.384 0.000 2.097 83 Y HA -0.324 4.226 4.550 -0.000 0.000 0.282 83 Y C 2.107 177.652 175.900 -0.591 0.000 1.152 83 Y CA 1.616 59.185 58.100 -0.884 0.000 1.136 83 Y CB -0.727 37.232 38.460 -0.836 0.000 0.975 83 Y HN -0.053 nan 8.280 nan 0.000 0.498 84 Y N 0.742 120.821 120.300 -0.369 0.000 2.224 84 Y HA -0.202 4.348 4.550 0.000 0.000 0.289 84 Y C 2.672 178.285 175.900 -0.478 0.000 1.146 84 Y CA 2.030 59.881 58.100 -0.415 0.000 1.182 84 Y CB -0.494 37.819 38.460 -0.244 0.000 0.983 84 Y HN 0.176 nan 8.280 nan 0.000 0.524 85 K N -0.039 120.158 120.400 -0.337 0.000 2.031 85 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 85 K C 1.636 178.075 176.600 -0.268 0.000 1.049 85 K CA 1.488 57.584 56.287 -0.319 0.000 0.939 85 K CB -0.032 32.264 32.500 -0.341 0.000 0.717 85 K HN 0.203 nan 8.250 nan 0.000 0.438 86 N N 0.276 118.808 118.700 -0.281 0.000 2.250 86 N HA -0.093 4.647 4.740 -0.000 0.000 0.181 86 N C 1.763 177.065 175.510 -0.347 0.000 1.017 86 N CA 1.026 53.937 53.050 -0.231 0.000 0.866 86 N CB 0.043 38.467 38.487 -0.104 0.000 0.985 86 N HN 0.037 nan 8.380 nan 0.000 0.429 87 V N 0.386 119.920 119.914 -0.633 0.000 2.500 87 V HA -0.032 4.088 4.120 -0.000 0.000 0.243 87 V C 1.225 176.772 176.094 -0.912 0.000 1.039 87 V CA 1.108 62.907 62.300 -0.836 0.000 1.053 87 V CB -0.262 30.746 31.823 -1.358 0.000 0.695 87 V HN 0.348 nan 8.190 nan 0.000 0.463 88 H N -0.795 117.918 119.070 -0.595 0.000 2.755 88 H HA 0.256 4.812 4.556 -0.000 0.000 0.273 88 H C 0.923 176.007 175.328 -0.407 0.000 1.055 88 H CA 0.231 55.904 56.048 -0.625 0.000 1.191 88 H CB 0.062 29.128 29.762 -1.161 0.000 1.536 88 H HN 0.461 nan 8.280 nan 0.000 0.529 89 N N 1.473 120.032 118.700 -0.234 0.000 2.740 89 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 89 N C -0.337 175.104 175.510 -0.116 0.000 1.062 89 N CA 0.292 53.252 53.050 -0.150 0.000 0.704 89 N CB -0.779 37.650 38.487 -0.097 0.000 0.968 89 N HN 0.374 nan 8.380 nan 0.000 0.547 90 R N 0.700 121.113 120.500 -0.144 0.000 2.387 90 R HA 0.435 4.775 4.340 -0.000 0.000 0.314 90 R C -0.530 175.634 176.300 -0.227 0.000 0.958 90 R CA -0.728 55.300 56.100 -0.119 0.000 0.846 90 R CB 0.646 30.913 30.300 -0.054 0.000 1.147 90 R HN 0.228 nan 8.270 nan 0.000 0.447 91 L N 4.268 125.365 121.223 -0.209 0.000 2.282 91 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 91 L C 0.433 177.141 176.870 -0.270 0.000 1.075 91 L CA 0.036 54.725 54.840 -0.250 0.000 0.839 91 L CB 0.920 42.911 42.059 -0.113 0.000 1.219 91 L HN 0.954 nan 8.230 nan 0.000 0.434 92 S N 1.819 117.289 115.700 -0.383 0.000 3.654 92 S HA -0.290 4.180 4.470 -0.000 0.000 0.640 92 S C 0.880 175.258 174.600 -0.370 0.000 2.223 92 S CA 1.023 59.066 58.200 -0.262 0.000 2.391 92 S CB -0.368 62.700 63.200 -0.221 0.000 0.328 92 S HN 0.718 nan 8.310 nan 0.000 1.790 93 Y N 1.000 121.124 120.300 -0.293 0.000 2.352 93 Y HA 0.123 4.673 4.550 -0.000 0.000 0.292 93 Y C 1.860 177.469 175.900 -0.485 0.000 1.136 93 Y CA 1.445 59.288 58.100 -0.429 0.000 1.227 93 Y CB -0.600 37.596 38.460 -0.439 0.000 0.991 93 Y HN 0.636 nan 8.280 nan 0.000 0.545 94 D N -0.614 119.340 120.400 -0.744 0.000 2.349 94 D HA 0.138 4.778 4.640 -0.000 0.000 0.214 94 D C 1.829 177.944 176.300 -0.310 0.000 1.063 94 D CA 0.548 54.146 54.000 -0.670 0.000 0.847 94 D CB -0.097 40.141 40.800 -0.938 0.000 0.933 94 D HN 0.522 nan 8.370 nan 0.000 0.513 95 G N 1.056 109.685 108.800 -0.285 0.000 2.184 95 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 95 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 95 G C 0.551 175.365 174.900 -0.143 0.000 0.975 95 G CA 0.366 45.363 45.100 -0.172 0.000 0.642 95 G HN 0.532 nan 8.290 nan 0.000 0.536 96 N N 0.438 119.030 118.700 -0.181 0.000 2.451 96 N HA 0.212 4.952 4.740 -0.000 0.000 0.271 96 N C 0.530 175.968 175.510 -0.119 0.000 1.410 96 N CA 0.296 53.274 53.050 -0.120 0.000 0.884 96 N CB -0.514 37.918 38.487 -0.092 0.000 1.332 96 N HN 0.411 nan 8.380 nan 0.000 0.498 97 N N -0.388 118.235 118.700 -0.129 0.000 2.735 97 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 97 N C -0.638 174.810 175.510 -0.104 0.000 1.083 97 N CA 0.351 53.371 53.050 -0.051 0.000 0.703 97 N CB -0.717 37.783 38.487 0.021 0.000 1.005 97 N HN 0.410 nan 8.380 nan 0.000 0.550 98 A N 0.347 122.991 122.820 -0.293 0.000 2.531 98 A HA 0.503 4.823 4.320 -0.000 0.000 0.236 98 A C 0.994 178.496 177.584 -0.136 0.000 1.062 98 A CA 0.464 52.321 52.037 -0.301 0.000 0.760 98 A CB 0.323 18.923 19.000 -0.666 0.000 0.995 98 A HN 0.518 nan 8.150 nan 0.000 0.501 99 A N 2.253 125.110 122.820 0.062 0.000 2.511 99 A HA 0.465 4.785 4.320 -0.000 0.000 0.242 99 A C 0.118 177.917 177.584 0.359 0.000 1.069 99 A CA 0.060 52.242 52.037 0.243 0.000 0.763 99 A CB -0.233 18.931 19.000 0.273 0.000 1.001 99 A HN 0.728 nan 8.150 nan 0.000 0.498 100 I N 2.721 123.542 120.570 0.419 0.000 2.321 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 100 I C 0.346 176.756 176.117 0.489 0.000 0.998 100 I CA -0.082 61.511 61.300 0.488 0.000 1.227 100 I CB 1.125 39.355 38.000 0.382 0.000 1.368 100 I HN 0.678 nan 8.210 nan 0.000 0.466 101 R N 4.325 125.094 120.500 0.449 0.000 2.599 101 R HA 0.695 5.035 4.340 -0.000 0.000 0.295 101 R C -1.077 175.432 176.300 0.348 0.000 0.963 101 R CA -0.660 55.708 56.100 0.446 0.000 0.883 101 R CB 2.305 32.794 30.300 0.314 0.000 1.171 101 R HN 0.513 nan 8.270 nan 0.000 0.450 102 S N 0.582 116.532 115.700 0.417 0.000 2.541 102 S HA 0.480 4.949 4.470 -0.000 0.000 0.280 102 S C -0.966 173.857 174.600 0.371 0.000 1.112 102 S CA -0.778 57.627 58.200 0.342 0.000 0.925 102 S CB 2.205 65.657 63.200 0.421 0.000 1.067 102 S HN 0.468 nan 8.310 nan 0.000 0.479 103 S N 1.714 117.551 115.700 0.227 0.000 2.502 103 S HA 0.735 5.205 4.470 -0.000 0.000 0.304 103 S C -0.060 174.689 174.600 0.248 0.000 1.097 103 S CA -0.761 57.588 58.200 0.248 0.000 1.045 103 S CB 1.402 64.668 63.200 0.110 0.000 1.019 103 S HN 0.683 nan 8.310 nan 0.000 0.481 104 V N 0.147 120.219 119.914 0.263 0.000 3.166 104 V HA 0.672 4.792 4.120 -0.000 0.000 0.317 104 V C 0.039 176.249 176.094 0.194 0.000 1.136 104 V CA -0.789 61.605 62.300 0.157 0.000 1.035 104 V CB 0.700 32.471 31.823 -0.087 0.000 1.110 104 V HN 0.986 nan 8.190 nan 0.000 0.450 105 H N -1.371 117.821 119.070 0.204 0.000 2.826 105 H HA -0.207 4.349 4.556 -0.000 0.000 0.306 105 H C -0.551 174.927 175.328 0.250 0.000 1.235 105 H CA 1.152 57.307 56.048 0.178 0.000 1.150 105 H CB -1.664 28.052 29.762 -0.076 0.000 1.409 105 H HN 0.933 nan 8.280 nan 0.000 0.420 106 Y N 1.129 121.568 120.300 0.231 0.000 2.402 106 Y HA 0.339 4.889 4.550 -0.000 0.000 0.333 106 Y C 1.145 177.129 175.900 0.140 0.000 1.076 106 Y CA 1.137 59.314 58.100 0.129 0.000 1.299 106 Y CB 0.642 39.114 38.460 0.020 0.000 1.197 106 Y HN 0.512 nan 8.280 nan 0.000 0.517 107 S N 3.581 119.039 115.700 -0.404 0.000 3.307 107 S HA -0.267 4.203 4.470 -0.000 0.000 0.634 107 S C -0.954 173.694 174.600 0.081 0.000 2.711 107 S CA 0.931 58.955 58.200 -0.294 0.000 2.940 107 S CB -0.661 62.205 63.200 -0.556 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.766 108 Q N 0.209 120.048 119.800 0.065 0.000 2.321 108 Q HA 0.519 4.859 4.340 -0.000 0.000 0.270 108 Q C 0.547 176.628 176.000 0.136 0.000 1.032 108 Q CA -0.108 55.738 55.803 0.072 0.000 0.784 108 Q CB 1.585 30.306 28.738 -0.030 0.000 1.264 108 Q HN 1.737 nan 8.270 nan 0.000 0.448 109 G N 1.940 110.834 108.800 0.157 0.000 2.341 109 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.292 109 G C -0.638 174.407 174.900 0.242 0.000 1.021 109 G CA 0.347 45.550 45.100 0.172 0.000 0.905 109 G HN 0.606 nan 8.290 nan 0.000 0.508 110 Y N 1.102 121.496 120.300 0.157 0.000 2.486 110 Y HA 0.402 4.952 4.550 -0.000 0.000 0.348 110 Y C 0.565 176.564 175.900 0.166 0.000 1.000 110 Y CA -1.383 56.826 58.100 0.181 0.000 1.253 110 Y CB 0.541 39.160 38.460 0.266 0.000 1.140 110 Y HN 0.165 nan 8.280 nan 0.000 0.526 111 N N 5.776 124.357 118.700 -0.198 0.000 3.250 111 N HA 0.077 4.817 4.740 -0.000 0.000 0.307 111 N C -1.019 174.197 175.510 -0.490 0.000 1.355 111 N CA 0.026 52.973 53.050 -0.173 0.000 1.192 111 N CB -0.410 38.161 38.487 0.140 0.000 1.478 111 N HN 0.657 nan 8.380 nan 0.000 0.543 112 N N -0.472 117.883 118.700 -0.575 0.000 2.961 112 N HA 0.624 5.363 4.740 -0.000 0.000 0.245 112 N C -1.991 173.509 175.510 -0.016 0.000 1.404 112 N CA -0.578 52.218 53.050 -0.422 0.000 0.880 112 N CB 1.504 39.634 38.487 -0.594 0.000 1.461 112 N HN 0.110 nan 8.380 nan 0.000 0.510 113 A N 0.729 123.585 122.820 0.060 0.000 2.539 113 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 113 A C -1.670 176.009 177.584 0.158 0.000 1.073 113 A CA -0.497 51.549 52.037 0.015 0.000 0.700 113 A CB 0.579 19.569 19.000 -0.017 0.000 1.296 113 A HN 0.801 nan 8.150 nan 0.000 0.405 114 F N -1.634 118.220 119.950 -0.160 0.000 2.741 114 F HA 0.678 5.205 4.527 -0.000 0.000 0.311 114 F C -1.425 174.343 175.800 -0.054 0.000 1.149 114 F CA -1.371 56.594 58.000 -0.058 0.000 0.930 114 F CB 1.025 39.985 39.000 -0.066 0.000 1.312 114 F HN 0.793 nan 8.300 nan 0.000 0.450 115 W N 5.036 126.354 121.300 0.031 0.000 2.314 115 W HA 0.316 4.976 4.660 0.000 0.000 0.310 115 W C -0.538 176.008 176.519 0.045 0.000 1.075 115 W CA -0.664 56.641 57.345 -0.068 0.000 1.253 115 W CB 1.742 31.178 29.460 -0.041 0.000 1.238 115 W HN 0.841 nan 8.180 nan 0.000 0.440 116 N N 4.220 122.616 118.700 -0.507 0.000 2.313 116 N HA 0.114 4.854 4.740 -0.000 0.000 0.207 116 N C 1.079 176.252 175.510 -0.563 0.000 1.141 116 N CA 0.570 53.432 53.050 -0.314 0.000 0.830 116 N CB 0.206 38.623 38.487 -0.117 0.000 1.008 116 N HN 0.792 nan 8.380 nan 0.000 0.481 117 G N -1.179 106.959 108.800 -1.103 0.000 2.234 117 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.235 117 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.235 117 G C 0.778 175.286 174.900 -0.652 0.000 0.997 117 G CA 0.368 45.104 45.100 -0.608 0.000 0.623 117 G HN 0.444 nan 8.290 nan 0.000 0.514 118 S N -0.511 114.562 115.700 -1.045 0.000 2.653 118 S HA 0.362 4.832 4.470 -0.000 0.000 0.259 118 S C 0.360 174.466 174.600 -0.824 0.000 1.076 118 S CA 1.020 58.827 58.200 -0.654 0.000 1.051 118 S CB 0.817 63.821 63.200 -0.327 0.000 0.994 118 S HN 1.203 nan 8.310 nan 0.000 0.552 119 Q N -0.214 118.878 119.800 -1.179 0.000 2.738 119 Q HA 0.606 4.946 4.340 -0.000 0.000 0.301 119 Q C -1.626 174.101 176.000 -0.456 0.000 0.901 119 Q CA -0.938 54.519 55.803 -0.576 0.000 0.756 119 Q CB 0.877 29.439 28.738 -0.293 0.000 1.463 119 Q HN 0.070 nan 8.270 nan 0.000 0.432 120 M N 1.209 120.769 119.600 -0.066 0.000 2.367 120 M HA 0.643 5.123 4.480 -0.000 0.000 0.339 120 M C -1.043 174.969 176.300 -0.480 0.000 1.177 120 M CA -0.956 54.240 55.300 -0.173 0.000 1.068 120 M CB 1.975 34.597 32.600 0.036 0.000 1.602 120 M HN 0.484 nan 8.290 nan 0.000 0.457 121 V N 2.502 121.859 119.914 -0.928 0.000 2.638 121 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 121 V C -1.598 173.909 176.094 -0.979 0.000 1.052 121 V CA -0.792 60.916 62.300 -0.987 0.000 0.885 121 V CB 1.928 32.739 31.823 -1.685 0.000 0.999 121 V HN 0.657 nan 8.190 nan 0.000 0.424 122 Y N 1.732 121.931 120.300 -0.168 0.000 2.361 122 Y HA 0.735 5.285 4.550 0.000 0.000 0.337 122 Y C 0.757 176.759 175.900 0.171 0.000 0.965 122 Y CA -0.456 57.645 58.100 0.001 0.000 1.091 122 Y CB 2.255 40.713 38.460 -0.003 0.000 1.182 122 Y HN 0.773 nan 8.280 nan 0.000 0.450 123 G N 0.931 109.998 108.800 0.445 0.000 2.547 123 G HA2 0.170 4.130 3.960 -0.000 0.000 0.291 123 G HA3 0.170 4.130 3.960 -0.000 0.000 0.291 123 G C 0.029 175.133 174.900 0.340 0.000 1.211 123 G CA -0.490 44.936 45.100 0.543 0.000 0.950 123 G HN 0.661 nan 8.290 nan 0.000 0.504 124 D N -0.422 120.183 120.400 0.342 0.000 2.350 124 D HA 0.236 4.875 4.640 -0.000 0.000 0.213 124 D C 1.566 178.007 176.300 0.236 0.000 1.031 124 D CA 1.242 55.407 54.000 0.274 0.000 0.861 124 D CB 0.406 41.424 40.800 0.364 0.000 0.926 124 D HN 0.894 nan 8.370 nan 0.000 0.520 125 G N 2.129 111.071 108.800 0.236 0.000 2.795 125 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.664 125 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.664 125 G C 0.089 175.110 174.900 0.202 0.000 1.381 125 G CA 0.033 45.272 45.100 0.232 0.000 0.853 125 G HN 0.181 nan 8.290 nan 0.000 0.545 126 D N -0.867 119.640 120.400 0.179 0.000 2.349 126 D HA 0.405 5.045 4.640 -0.000 0.000 0.214 126 D C 1.871 178.227 176.300 0.093 0.000 1.063 126 D CA 1.172 55.245 54.000 0.122 0.000 0.847 126 D CB -0.028 40.830 40.800 0.098 0.000 0.933 126 D HN 2.199 nan 8.370 nan 0.000 0.513 127 G N -0.176 108.687 108.800 0.106 0.000 2.199 127 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.254 127 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.254 127 G C 1.155 176.069 174.900 0.024 0.000 0.982 127 G CA 0.522 45.665 45.100 0.071 0.000 0.632 127 G HN 0.348 nan 8.290 nan 0.000 0.529 128 Q N -0.998 118.806 119.800 0.006 0.000 2.581 128 Q HA 0.144 4.484 4.340 -0.000 0.000 0.222 128 Q C 2.545 178.458 176.000 -0.146 0.000 0.904 128 Q CA 1.613 57.382 55.803 -0.056 0.000 0.923 128 Q CB -0.308 28.406 28.738 -0.040 0.000 1.117 128 Q HN 0.449 nan 8.270 nan 0.000 0.618 129 T N 0.262 114.741 114.554 -0.125 0.000 2.937 129 T HA 0.134 4.484 4.350 -0.000 0.000 0.260 129 T C 0.042 174.455 174.700 -0.478 0.000 1.051 129 T CA 0.876 62.792 62.100 -0.307 0.000 1.141 129 T CB 0.127 68.936 68.868 -0.098 0.000 0.879 129 T HN -0.068 nan 8.240 nan 0.000 0.459 130 F N -0.055 119.890 119.950 -0.008 0.000 2.613 130 F HA 0.574 5.101 4.527 -0.000 0.000 0.310 130 F C -0.419 175.410 175.800 0.049 0.000 1.085 130 F CA -1.893 56.135 58.000 0.046 0.000 0.945 130 F CB 1.550 40.603 39.000 0.088 0.000 1.298 130 F HN -0.061 nan 8.300 nan 0.000 0.455 131 I N -0.886 119.866 120.570 0.302 0.000 3.100 131 I HA 0.687 4.857 4.170 -0.000 0.000 0.312 131 I C -2.689 173.549 176.117 0.202 0.000 1.063 131 I CA -3.038 58.379 61.300 0.195 0.000 1.031 131 I CB 1.417 39.497 38.000 0.133 0.000 1.243 131 I HN 0.231 nan 8.210 nan 0.000 0.483 132 P HA -0.042 nan 4.420 nan 0.000 0.255 132 P C 0.365 177.717 177.300 0.087 0.000 1.151 132 P CA 0.349 63.514 63.100 0.108 0.000 0.767 132 P CB 0.210 31.940 31.700 0.050 0.000 0.736 133 L N 3.550 124.828 121.223 0.093 0.000 2.187 133 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 133 L C 2.190 179.078 176.870 0.029 0.000 1.100 133 L CA 2.160 57.047 54.840 0.078 0.000 0.765 133 L CB -1.181 40.926 42.059 0.080 0.000 0.904 133 L HN 0.374 nan 8.230 nan 0.000 0.437 134 S N -1.257 114.345 115.700 -0.162 0.000 2.595 134 S HA -0.023 4.447 4.470 -0.000 0.000 0.235 134 S C 1.960 176.525 174.600 -0.059 0.000 0.974 134 S CA 0.526 58.472 58.200 -0.423 0.000 0.942 134 S CB -0.749 62.009 63.200 -0.736 0.000 0.766 134 S HN 0.408 nan 8.310 nan 0.000 0.536 135 G N 0.980 109.789 108.800 0.015 0.000 2.744 135 G HA2 0.365 4.325 3.960 -0.000 0.000 0.211 135 G HA3 0.365 4.325 3.960 -0.000 0.000 0.211 135 G C 0.504 175.466 174.900 0.105 0.000 1.143 135 G CA 0.128 45.294 45.100 0.110 0.000 0.788 135 G HN 0.680 nan 8.290 nan 0.000 0.534 136 G N -0.128 108.681 108.800 0.016 0.000 2.384 136 G HA2 0.435 4.395 3.960 -0.000 0.000 0.316 136 G HA3 0.435 4.395 3.960 -0.000 0.000 0.316 136 G C 0.640 175.385 174.900 -0.259 0.000 1.160 136 G CA -0.685 44.364 45.100 -0.085 0.000 0.936 136 G HN 0.120 nan 8.290 nan 0.000 0.455 137 I N 1.841 122.077 120.570 -0.556 0.000 2.361 137 I HA -0.139 4.031 4.170 -0.000 0.000 0.251 137 I C 2.169 178.121 176.117 -0.275 0.000 1.133 137 I CA 1.645 62.518 61.300 -0.712 0.000 1.413 137 I CB 0.213 37.708 38.000 -0.842 0.000 1.073 137 I HN 0.596 nan 8.210 nan 0.000 0.424 138 D N 0.155 120.444 120.400 -0.185 0.000 2.219 138 D HA -0.148 4.492 4.640 -0.000 0.000 0.205 138 D C 2.037 178.349 176.300 0.021 0.000 0.970 138 D CA 0.992 54.944 54.000 -0.079 0.000 0.851 138 D CB -0.814 39.938 40.800 -0.080 0.000 0.943 138 D HN 0.284 nan 8.370 nan 0.000 0.488 139 V N 0.616 120.539 119.914 0.015 0.000 2.270 139 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 139 V C 2.797 179.016 176.094 0.209 0.000 1.043 139 V CA 1.240 63.594 62.300 0.091 0.000 1.014 139 V CB -0.405 31.470 31.823 0.086 0.000 0.645 139 V HN 0.127 nan 8.190 nan 0.000 0.447 140 V N 0.479 120.500 119.914 0.178 0.000 2.287 140 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 140 V C 2.721 178.952 176.094 0.229 0.000 1.053 140 V CA 2.195 64.659 62.300 0.273 0.000 1.027 140 V CB -1.192 30.745 31.823 0.190 0.000 0.646 140 V HN 0.562 nan 8.190 nan 0.000 0.447 141 A N -0.750 122.152 122.820 0.137 0.000 1.933 141 A HA -0.289 4.030 4.320 -0.000 0.000 0.218 141 A C 2.076 179.748 177.584 0.147 0.000 1.175 141 A CA 2.189 54.302 52.037 0.126 0.000 0.628 141 A CB -0.861 18.156 19.000 0.029 0.000 0.814 141 A HN 0.790 nan 8.150 nan 0.000 0.444 142 H N -0.295 118.809 119.070 0.055 0.000 2.319 142 H HA -0.126 4.429 4.556 -0.000 0.000 0.299 142 H C 1.995 177.314 175.328 -0.014 0.000 1.092 142 H CA 1.955 58.011 56.048 0.014 0.000 1.302 142 H CB 0.112 29.901 29.762 0.045 0.000 1.373 142 H HN 0.375 nan 8.280 nan 0.000 0.497 143 E N 0.318 120.701 120.200 0.305 0.000 2.051 143 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 143 E C 2.340 178.990 176.600 0.084 0.000 0.991 143 E CA 0.680 57.254 56.400 0.290 0.000 0.799 143 E CB -0.540 29.321 29.700 0.268 0.000 0.748 143 E HN 0.399 nan 8.360 nan 0.000 0.449 144 L N 1.210 122.470 121.223 0.062 0.000 2.201 144 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 144 L C 2.039 178.781 176.870 -0.213 0.000 1.105 144 L CA 1.645 56.438 54.840 -0.079 0.000 0.775 144 L CB -0.763 41.350 42.059 0.090 0.000 0.913 144 L HN 0.040 nan 8.230 nan 0.000 0.440 145 T N -1.783 112.704 114.554 -0.112 0.000 2.915 145 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 145 T C 1.701 176.246 174.700 -0.259 0.000 1.071 145 T CA 1.008 63.019 62.100 -0.149 0.000 1.132 145 T CB -0.345 68.510 68.868 -0.022 0.000 0.878 145 T HN 0.403 nan 8.240 nan 0.000 0.479 146 H N 1.058 119.964 119.070 -0.273 0.000 2.387 146 H HA 0.117 4.673 4.556 0.000 0.000 0.299 146 H C 2.531 177.526 175.328 -0.555 0.000 1.090 146 H CA 1.260 57.130 56.048 -0.297 0.000 1.332 146 H CB -0.445 29.210 29.762 -0.179 0.000 1.386 146 H HN 0.405 nan 8.280 nan 0.000 0.516 147 A N 0.406 122.679 122.820 -0.913 0.000 1.898 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 147 A C 2.841 180.191 177.584 -0.389 0.000 1.181 147 A CA 1.435 52.722 52.037 -1.251 0.000 0.620 147 A CB -0.783 16.914 19.000 -2.171 0.000 0.819 147 A HN 0.211 nan 8.150 nan 0.000 0.442 148 V N -0.205 119.506 119.914 -0.339 0.000 2.295 148 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 148 V C 2.750 178.783 176.094 -0.101 0.000 1.049 148 V CA 2.530 64.698 62.300 -0.220 0.000 1.024 148 V CB -1.304 30.269 31.823 -0.416 0.000 0.648 148 V HN 0.599 nan 8.190 nan 0.000 0.447 149 T N -0.454 114.040 114.554 -0.100 0.000 2.746 149 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 149 T C 1.654 176.359 174.700 0.009 0.000 1.039 149 T CA 1.704 63.791 62.100 -0.022 0.000 1.142 149 T CB -0.412 68.479 68.868 0.038 0.000 0.866 149 T HN 0.465 nan 8.240 nan 0.000 0.444 150 D N 0.151 120.555 120.400 0.006 0.000 2.149 150 D HA -0.059 4.581 4.640 -0.000 0.000 0.198 150 D C 1.460 177.725 176.300 -0.059 0.000 0.990 150 D CA 1.094 55.092 54.000 -0.003 0.000 0.839 150 D CB -0.265 40.555 40.800 0.033 0.000 0.948 150 D HN 0.482 nan 8.370 nan 0.000 0.460 151 Y N 0.094 120.385 120.300 -0.015 0.000 2.511 151 Y HA 0.009 4.559 4.550 -0.000 0.000 0.279 151 Y C 2.105 177.984 175.900 -0.035 0.000 1.157 151 Y CA 0.775 58.879 58.100 0.005 0.000 1.300 151 Y CB 0.201 38.685 38.460 0.040 0.000 1.052 151 Y HN 0.040 nan 8.280 nan 0.000 0.529 152 T N -4.397 110.188 114.554 0.051 0.000 3.166 152 T HA 0.317 4.667 4.350 -0.000 0.000 0.182 152 T C 2.167 176.849 174.700 -0.031 0.000 0.810 152 T CA 0.366 62.453 62.100 -0.021 0.000 1.441 152 T CB -0.812 67.998 68.868 -0.097 0.000 2.201 152 T HN -0.073 nan 8.240 nan 0.000 0.414 153 A N 1.131 123.931 122.820 -0.034 0.000 1.940 153 A HA 0.359 4.679 4.320 -0.000 0.000 0.219 153 A C 2.226 179.815 177.584 0.008 0.000 1.176 153 A CA 1.919 53.950 52.037 -0.011 0.000 0.631 153 A CB -1.772 17.234 19.000 0.010 0.000 0.814 153 A HN 2.039 nan 8.150 nan 0.000 0.446 154 G N -1.374 107.434 108.800 0.014 0.000 2.198 154 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 154 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 154 G C 0.056 174.987 174.900 0.050 0.000 1.025 154 G CA 0.223 45.334 45.100 0.018 0.000 0.769 154 G HN 0.567 nan 8.290 nan 0.000 0.507 155 L N 0.156 121.426 121.223 0.078 0.000 2.667 155 L HA 0.080 4.420 4.340 -0.000 0.000 0.278 155 L C 1.565 178.515 176.870 0.134 0.000 1.217 155 L CA 0.075 54.980 54.840 0.109 0.000 0.935 155 L CB 0.204 42.349 42.059 0.143 0.000 1.193 155 L HN 0.202 nan 8.230 nan 0.000 0.493 156 I N 3.582 124.219 120.570 0.112 0.000 2.710 156 I HA -0.164 4.006 4.170 -0.000 0.000 0.286 156 I C 0.294 176.520 176.117 0.181 0.000 1.181 156 I CA 0.145 61.519 61.300 0.123 0.000 1.430 156 I CB 0.129 38.176 38.000 0.080 0.000 1.367 156 I HN 0.451 nan 8.210 nan 0.000 0.577 157 Y N 6.578 126.900 120.300 0.038 0.000 2.971 157 Y HA 0.183 4.733 4.550 -0.000 0.000 0.384 157 Y C 0.286 176.208 175.900 0.037 0.000 1.166 157 Y CA 0.266 58.388 58.100 0.036 0.000 1.973 157 Y CB -0.357 38.114 38.460 0.019 0.000 2.082 157 Y HN 0.509 nan 8.280 nan 0.000 0.420 158 Q N 1.708 121.491 119.800 -0.029 0.000 2.426 158 Q HA 0.269 4.609 4.340 -0.000 0.000 0.278 158 Q C -0.340 175.633 176.000 -0.045 0.000 1.007 158 Q CA -0.717 55.056 55.803 -0.050 0.000 0.850 158 Q CB 1.129 29.873 28.738 0.011 0.000 1.427 158 Q HN 0.491 nan 8.270 nan 0.000 0.391 159 N N 1.238 119.907 118.700 -0.052 0.000 1.161 159 N HA -0.315 4.425 4.740 -0.000 0.000 0.111 159 N C 0.486 175.965 175.510 -0.051 0.000 0.779 159 N CA 1.733 54.751 53.050 -0.053 0.000 0.845 159 N CB -0.637 37.817 38.487 -0.055 0.000 1.034 159 N HN 0.824 nan 8.380 nan 0.000 0.629 160 E N 0.532 120.677 120.200 -0.093 0.000 2.110 160 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 160 E C 1.969 178.651 176.600 0.138 0.000 0.988 160 E CA 1.751 58.086 56.400 -0.108 0.000 0.804 160 E CB -0.159 29.354 29.700 -0.312 0.000 0.745 160 E HN 0.615 nan 8.360 nan 0.000 0.458 161 S N 0.025 115.781 115.700 0.094 0.000 2.402 161 S HA -0.088 4.382 4.470 -0.000 0.000 0.229 161 S C 2.165 176.847 174.600 0.137 0.000 1.021 161 S CA 0.970 59.251 58.200 0.135 0.000 0.974 161 S CB -0.521 62.736 63.200 0.094 0.000 0.800 161 S HN 0.304 nan 8.310 nan 0.000 0.484 162 G N 1.356 110.191 108.800 0.057 0.000 2.408 162 G HA2 0.156 4.116 3.960 -0.000 0.000 0.217 162 G HA3 0.156 4.116 3.960 -0.000 0.000 0.217 162 G C 1.626 176.513 174.900 -0.021 0.000 1.150 162 G CA 0.621 45.689 45.100 -0.053 0.000 0.776 162 G HN 0.747 nan 8.290 nan 0.000 0.542 163 A N 0.691 123.566 122.820 0.091 0.000 1.930 163 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 163 A C 2.356 180.091 177.584 0.251 0.000 1.175 163 A CA 1.042 53.199 52.037 0.200 0.000 0.627 163 A CB -0.286 18.960 19.000 0.410 0.000 0.815 163 A HN 0.375 nan 8.150 nan 0.000 0.443 164 I N -0.080 120.673 120.570 0.305 0.000 2.252 164 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 164 I C 2.509 178.751 176.117 0.209 0.000 1.102 164 I CA 1.252 62.696 61.300 0.240 0.000 1.385 164 I CB -0.433 37.719 38.000 0.253 0.000 1.064 164 I HN 0.410 nan 8.210 nan 0.000 0.414 165 N N 1.081 119.912 118.700 0.218 0.000 2.061 165 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 165 N C 1.778 177.435 175.510 0.246 0.000 1.030 165 N CA 1.692 54.896 53.050 0.257 0.000 0.856 165 N CB -0.057 38.647 38.487 0.362 0.000 1.023 165 N HN 0.251 nan 8.380 nan 0.000 0.424 166 E N 0.695 121.043 120.200 0.246 0.000 2.051 166 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 166 E C 1.906 178.592 176.600 0.143 0.000 0.991 166 E CA 1.050 57.584 56.400 0.224 0.000 0.799 166 E CB -0.556 29.223 29.700 0.132 0.000 0.748 166 E HN 0.465 nan 8.360 nan 0.000 0.449 167 A N 1.520 124.421 122.820 0.135 0.000 1.908 167 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 167 A C 2.198 179.822 177.584 0.067 0.000 1.181 167 A CA 1.185 53.280 52.037 0.098 0.000 0.627 167 A CB -0.509 18.539 19.000 0.081 0.000 0.818 167 A HN 0.164 nan 8.150 nan 0.000 0.445 168 I N 0.118 120.760 120.570 0.119 0.000 2.208 168 I HA -0.185 3.985 4.170 -0.000 0.000 0.245 168 I C 2.561 178.756 176.117 0.131 0.000 1.097 168 I CA 1.769 63.183 61.300 0.190 0.000 1.363 168 I CB -1.492 36.668 38.000 0.267 0.000 1.051 168 I HN 0.230 nan 8.210 nan 0.000 0.413 169 S N 0.414 116.049 115.700 -0.108 0.000 2.383 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.227 169 S C 1.568 176.080 174.600 -0.147 0.000 1.026 169 S CA 1.137 59.093 58.200 -0.407 0.000 0.981 169 S CB -0.116 62.233 63.200 -1.420 0.000 0.818 169 S HN 0.425 nan 8.310 nan 0.000 0.472 170 D N 1.305 121.727 120.400 0.037 0.000 2.123 170 D HA 0.040 4.680 4.640 -0.000 0.000 0.200 170 D C 1.847 178.166 176.300 0.032 0.000 0.976 170 D CA 0.664 54.762 54.000 0.164 0.000 0.831 170 D CB -0.285 40.619 40.800 0.173 0.000 0.974 170 D HN 0.336 nan 8.370 nan 0.000 0.469 171 I N 0.034 120.570 120.570 -0.058 0.000 2.127 171 I HA -0.281 3.889 4.170 -0.000 0.000 0.241 171 I C 2.010 177.941 176.117 -0.311 0.000 1.075 171 I CA 1.046 62.205 61.300 -0.234 0.000 1.334 171 I CB -0.237 37.481 38.000 -0.471 0.000 1.040 171 I HN -0.091 nan 8.210 nan 0.000 0.405 172 F N 0.758 120.680 119.950 -0.047 0.000 2.407 172 F HA -0.008 4.519 4.527 -0.000 0.000 0.299 172 F C 2.441 178.138 175.800 -0.172 0.000 1.097 172 F CA 1.085 59.034 58.000 -0.085 0.000 1.422 172 F CB -1.082 37.946 39.000 0.047 0.000 1.067 172 F HN 0.002 nan 8.300 nan 0.000 0.539 173 G N -0.901 107.926 108.800 0.045 0.000 2.418 173 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 173 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 173 G C 1.768 176.612 174.900 -0.094 0.000 1.158 173 G CA 1.451 46.554 45.100 0.005 0.000 0.771 173 G HN 0.273 nan 8.290 nan 0.000 0.545 174 T N 1.217 115.702 114.554 -0.115 0.000 2.857 174 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 174 T C 2.418 177.021 174.700 -0.162 0.000 1.048 174 T CA 0.575 62.564 62.100 -0.184 0.000 1.139 174 T CB -0.147 68.576 68.868 -0.242 0.000 0.874 174 T HN 0.131 nan 8.240 nan 0.000 0.455 175 L N 0.742 121.834 121.223 -0.218 0.000 2.141 175 L HA -0.053 4.287 4.340 -0.000 0.000 0.209 175 L C 2.550 179.235 176.870 -0.309 0.000 1.094 175 L CA 0.763 55.478 54.840 -0.209 0.000 0.763 175 L CB -0.564 41.373 42.059 -0.203 0.000 0.908 175 L HN 0.157 nan 8.230 nan 0.000 0.437 176 V N -0.195 119.430 119.914 -0.481 0.000 2.453 176 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 176 V C 2.434 178.445 176.094 -0.137 0.000 1.048 176 V CA 1.728 63.752 62.300 -0.461 0.000 1.049 176 V CB -0.332 31.251 31.823 -0.401 0.000 0.672 176 V HN 0.486 nan 8.190 nan 0.000 0.457 177 E N -0.261 119.836 120.200 -0.172 0.000 2.110 177 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 177 E C 2.047 178.519 176.600 -0.213 0.000 0.988 177 E CA 1.492 57.763 56.400 -0.216 0.000 0.804 177 E CB -0.141 29.374 29.700 -0.308 0.000 0.745 177 E HN 0.575 nan 8.360 nan 0.000 0.458 178 F N -0.522 119.322 119.950 -0.177 0.000 2.206 178 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 178 F C 2.137 177.918 175.800 -0.031 0.000 1.090 178 F CA 1.164 59.087 58.000 -0.129 0.000 1.323 178 F CB -0.452 38.443 39.000 -0.174 0.000 1.028 178 F HN 0.169 nan 8.300 nan 0.000 0.492 179 Y N 0.563 120.897 120.300 0.057 0.000 2.181 179 Y HA -0.172 4.378 4.550 -0.000 0.000 0.288 179 Y C 2.222 178.149 175.900 0.045 0.000 1.146 179 Y CA 1.362 59.502 58.100 0.067 0.000 1.164 179 Y CB -0.580 37.929 38.460 0.081 0.000 0.982 179 Y HN -0.039 nan 8.280 nan 0.000 0.515 180 A N -0.227 122.587 122.820 -0.010 0.000 2.169 180 A HA -0.020 4.300 4.320 -0.000 0.000 0.212 180 A C 1.151 178.690 177.584 -0.075 0.000 1.153 180 A CA 0.774 52.770 52.037 -0.069 0.000 0.756 180 A CB -0.521 18.511 19.000 0.053 0.000 0.813 180 A HN 0.621 nan 8.150 nan 0.000 0.471 181 N N -0.767 117.886 118.700 -0.078 0.000 2.727 181 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 181 N C -0.079 175.378 175.510 -0.089 0.000 1.048 181 N CA 1.171 54.174 53.050 -0.079 0.000 0.714 181 N CB -1.046 37.410 38.487 -0.051 0.000 0.959 181 N HN 0.760 nan 8.380 nan 0.000 0.544 182 K N 1.506 121.836 120.400 -0.117 0.000 2.231 182 K HA 0.104 4.424 4.320 -0.000 0.000 0.255 182 K C -0.107 176.401 176.600 -0.153 0.000 1.108 182 K CA -0.314 55.915 56.287 -0.097 0.000 0.997 182 K CB -0.057 32.401 32.500 -0.071 0.000 1.549 182 K HN 0.121 nan 8.250 nan 0.000 0.419 183 N N 3.296 121.917 118.700 -0.132 0.000 2.689 183 N HA -0.139 4.601 4.740 -0.000 0.000 0.263 183 N C -2.461 172.898 175.510 -0.253 0.000 0.987 183 N CA 0.606 53.570 53.050 -0.143 0.000 0.782 183 N CB -0.701 37.729 38.487 -0.094 0.000 0.903 183 N HN 0.573 nan 8.380 nan 0.000 0.547 184 P HA 0.141 nan 4.420 nan 0.000 0.271 184 P C -0.158 176.713 177.300 -0.715 0.000 1.218 184 P CA 0.413 63.008 63.100 -0.842 0.000 0.780 184 P CB 0.829 31.652 31.700 -1.462 0.000 0.901 185 D N 0.206 120.180 120.400 -0.711 0.000 2.692 185 D HA 0.264 4.904 4.640 -0.000 0.000 0.303 185 D C -1.185 174.985 176.300 -0.217 0.000 1.278 185 D CA -0.622 53.232 54.000 -0.243 0.000 0.852 185 D CB -0.140 40.616 40.800 -0.073 0.000 1.375 185 D HN 0.232 nan 8.370 nan 0.000 0.453 186 W N 0.132 121.501 121.300 0.116 0.000 3.015 186 W HA 0.353 5.012 4.660 -0.000 0.000 0.429 186 W C -0.145 176.389 176.519 0.026 0.000 0.976 186 W CA -0.383 57.036 57.345 0.123 0.000 2.086 186 W CB 0.538 30.086 29.460 0.146 0.000 1.125 186 W HN 0.062 nan 8.180 nan 0.000 0.721 187 E N 0.659 120.935 120.200 0.125 0.000 2.222 187 E HA 0.402 4.752 4.350 -0.000 0.000 0.267 187 E C -0.262 176.355 176.600 0.028 0.000 0.963 187 E CA -0.778 55.676 56.400 0.089 0.000 0.837 187 E CB 2.328 32.075 29.700 0.079 0.000 1.183 187 E HN -0.192 nan 8.360 nan 0.000 0.403 188 I N 0.609 121.186 120.570 0.012 0.000 2.389 188 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 188 I C 1.124 177.205 176.117 -0.060 0.000 0.999 188 I CA -0.208 61.079 61.300 -0.021 0.000 1.129 188 I CB 0.594 38.590 38.000 -0.005 0.000 1.288 188 I HN 0.785 nan 8.210 nan 0.000 0.444 189 G N 5.390 114.173 108.800 -0.028 0.000 2.148 189 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.254 189 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.254 189 G C 1.012 175.950 174.900 0.064 0.000 0.981 189 G CA 0.580 45.698 45.100 0.029 0.000 0.670 189 G HN 0.760 nan 8.290 nan 0.000 0.528 190 E N 0.788 121.003 120.200 0.024 0.000 2.209 190 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 190 E C 1.296 177.936 176.600 0.068 0.000 0.993 190 E CA 1.657 58.090 56.400 0.055 0.000 0.819 190 E CB -0.383 29.335 29.700 0.030 0.000 0.745 190 E HN 0.448 nan 8.360 nan 0.000 0.477 191 D N 0.903 121.332 120.400 0.048 0.000 2.269 191 D HA -0.063 4.576 4.640 -0.000 0.000 0.208 191 D C 1.853 178.207 176.300 0.089 0.000 0.963 191 D CA 1.588 55.615 54.000 0.046 0.000 0.864 191 D CB 0.428 41.235 40.800 0.012 0.000 0.936 191 D HN 0.359 nan 8.370 nan 0.000 0.505 192 V N -2.810 117.198 119.914 0.157 0.000 3.477 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.297 192 V C 0.062 176.337 176.094 0.302 0.000 1.433 192 V CA -0.707 61.733 62.300 0.233 0.000 1.052 192 V CB -0.739 31.254 31.823 0.283 0.000 0.895 192 V HN -0.122 nan 8.190 nan 0.000 0.438 193 Y N 3.410 123.712 120.300 0.004 0.000 2.308 193 Y HA 0.480 5.030 4.550 -0.000 0.000 0.329 193 Y C 1.196 176.950 175.900 -0.242 0.000 1.111 193 Y CA 0.098 58.014 58.100 -0.305 0.000 1.179 193 Y CB 0.874 39.149 38.460 -0.308 0.000 1.201 193 Y HN 0.589 nan 8.280 nan 0.000 0.483 194 T N 5.418 119.470 114.554 -0.836 0.000 2.835 194 T HA -0.130 4.220 4.350 -0.000 0.000 0.469 194 T C -1.853 172.683 174.700 -0.273 0.000 0.780 194 T CA 0.135 61.869 62.100 -0.609 0.000 2.422 194 T CB -1.011 67.395 68.868 -0.769 0.000 1.640 194 T HN 0.691 nan 8.240 nan 0.000 0.525 195 P HA -0.038 nan 4.420 nan 0.000 0.221 195 P C 1.631 178.889 177.300 -0.070 0.000 1.145 195 P CA 1.491 64.546 63.100 -0.075 0.000 0.795 195 P CB -0.449 31.232 31.700 -0.033 0.000 0.775 196 G N -0.800 107.942 108.800 -0.096 0.000 2.985 196 G HA2 0.203 4.163 3.960 -0.000 0.000 0.209 196 G HA3 0.203 4.163 3.960 -0.000 0.000 0.209 196 G C 0.602 175.458 174.900 -0.072 0.000 1.165 196 G CA -0.042 45.015 45.100 -0.072 0.000 0.776 196 G HN 0.252 nan 8.290 nan 0.000 0.541 197 I N 1.515 122.029 120.570 -0.093 0.000 2.478 197 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 197 I C -0.286 175.806 176.117 -0.042 0.000 1.042 197 I CA -0.773 60.486 61.300 -0.069 0.000 1.067 197 I CB 2.331 40.275 38.000 -0.094 0.000 1.233 197 I HN 0.035 nan 8.210 nan 0.000 0.431 198 S N 3.325 119.017 115.700 -0.014 0.000 2.617 198 S HA 0.773 5.243 4.470 -0.000 0.000 0.283 198 S C 0.907 175.523 174.600 0.027 0.000 1.189 198 S CA 0.219 58.422 58.200 0.005 0.000 1.036 198 S CB 1.745 64.947 63.200 0.004 0.000 1.014 198 S HN 1.206 nan 8.310 nan 0.000 0.522 199 G N 1.031 109.855 108.800 0.041 0.000 2.176 199 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.253 199 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.253 199 G C -0.211 174.754 174.900 0.108 0.000 0.979 199 G CA 0.359 45.495 45.100 0.060 0.000 0.641 199 G HN 1.150 nan 8.290 nan 0.000 0.530 200 D N 0.229 120.706 120.400 0.130 0.000 2.494 200 D HA 0.805 5.445 4.640 -0.000 0.000 0.259 200 D C 0.423 176.836 176.300 0.188 0.000 1.109 200 D CA 0.163 54.297 54.000 0.225 0.000 1.040 200 D CB 1.377 42.313 40.800 0.227 0.000 1.175 200 D HN 1.054 nan 8.370 nan 0.000 0.584 201 S N -1.679 114.061 115.700 0.067 0.000 2.661 201 S HA 0.278 4.748 4.470 -0.000 0.000 0.268 201 S C 0.234 174.323 174.600 -0.851 0.000 1.162 201 S CA -0.757 57.333 58.200 -0.183 0.000 0.817 201 S CB 0.901 64.064 63.200 -0.061 0.000 1.141 201 S HN 0.341 nan 8.310 nan 0.000 0.477 202 L N 0.605 121.279 121.223 -0.916 0.000 2.095 202 L HA 0.464 4.804 4.340 -0.000 0.000 0.204 202 L C 0.797 177.284 176.870 -0.638 0.000 1.080 202 L CA 1.492 55.723 54.840 -1.015 0.000 0.759 202 L CB -0.436 41.227 42.059 -0.660 0.000 0.914 202 L HN 0.723 nan 8.230 nan 0.000 0.439 203 R N -1.754 118.548 120.500 -0.331 0.000 2.774 203 R HA 0.499 4.839 4.340 -0.000 0.000 0.272 203 R C -1.219 175.159 176.300 0.130 0.000 1.000 203 R CA -0.520 55.560 56.100 -0.033 0.000 0.906 203 R CB 1.939 32.251 30.300 0.020 0.000 1.227 203 R HN -0.017 nan 8.270 nan 0.000 0.468 204 S N 1.320 117.164 115.700 0.239 0.000 2.561 204 S HA 0.328 4.798 4.470 -0.000 0.000 0.303 204 S C 0.548 175.189 174.600 0.068 0.000 1.110 204 S CA -0.611 57.687 58.200 0.165 0.000 1.034 204 S CB 1.303 64.582 63.200 0.131 0.000 1.010 204 S HN 0.661 nan 8.310 nan 0.000 0.482 205 M N 2.930 122.569 119.600 0.064 0.000 2.394 205 M HA 0.010 4.490 4.480 -0.000 0.000 0.266 205 M C 2.280 178.432 176.300 -0.248 0.000 1.098 205 M CA 0.966 56.286 55.300 0.034 0.000 1.149 205 M CB -0.314 32.439 32.600 0.255 0.000 1.369 205 M HN 0.809 nan 8.290 nan 0.000 0.450 206 S N -0.506 114.905 115.700 -0.482 0.000 2.387 206 S HA -0.101 4.369 4.470 -0.000 0.000 0.226 206 S C 0.650 174.866 174.600 -0.639 0.000 1.026 206 S CA 1.179 58.658 58.200 -1.202 0.000 0.972 206 S CB -0.095 62.487 63.200 -1.031 0.000 0.814 206 S HN 0.419 nan 8.310 nan 0.000 0.477 207 D N 0.881 121.086 120.400 -0.325 0.000 2.586 207 D HA 0.423 5.063 4.640 -0.000 0.000 0.254 207 D C -2.510 173.722 176.300 -0.114 0.000 1.248 207 D CA -2.015 51.863 54.000 -0.203 0.000 0.843 207 D CB 1.378 42.063 40.800 -0.190 0.000 1.332 207 D HN -0.078 nan 8.370 nan 0.000 0.523 208 P HA -0.125 nan 4.420 nan 0.000 0.216 208 P C 1.260 178.581 177.300 0.036 0.000 1.150 208 P CA 1.369 64.490 63.100 0.035 0.000 0.843 208 P CB 0.287 32.026 31.700 0.064 0.000 0.787 209 A N -0.157 122.675 122.820 0.019 0.000 2.076 209 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 209 A C 2.225 179.771 177.584 -0.063 0.000 1.160 209 A CA 1.672 53.720 52.037 0.018 0.000 0.653 209 A CB -1.220 17.805 19.000 0.043 0.000 0.801 209 A HN 0.158 nan 8.150 nan 0.000 0.455 210 K N -1.598 118.693 120.400 -0.182 0.000 2.160 210 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 210 K C 0.323 176.628 176.600 -0.492 0.000 1.047 210 K CA 1.647 57.697 56.287 -0.394 0.000 0.930 210 K CB -0.227 31.907 32.500 -0.610 0.000 0.720 210 K HN 0.565 nan 8.250 nan 0.000 0.450 211 Y N -0.777 119.528 120.300 0.007 0.000 2.681 211 Y HA 0.300 4.850 4.550 -0.000 0.000 0.267 211 Y C 0.992 176.900 175.900 0.013 0.000 1.166 211 Y CA -0.171 57.934 58.100 0.008 0.000 1.209 211 Y CB 1.040 39.496 38.460 -0.007 0.000 1.161 211 Y HN 0.254 nan 8.280 nan 0.000 0.534 212 G N -0.311 108.548 108.800 0.099 0.000 2.179 212 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.260 212 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.260 212 G C -0.201 174.751 174.900 0.087 0.000 0.977 212 G CA 0.048 45.197 45.100 0.082 0.000 0.641 212 G HN 0.271 nan 8.290 nan 0.000 0.533 213 D N 1.681 122.145 120.400 0.106 0.000 2.264 213 D HA 0.450 5.090 4.640 -0.000 0.000 0.249 213 D C -1.861 174.514 176.300 0.125 0.000 1.070 213 D CA -1.142 52.925 54.000 0.111 0.000 0.912 213 D CB 1.463 42.337 40.800 0.124 0.000 1.193 213 D HN 0.181 nan 8.370 nan 0.000 0.427 214 P HA 0.070 nan 4.420 nan 0.000 0.271 214 P C -0.232 177.195 177.300 0.211 0.000 1.216 214 P CA -0.172 63.035 63.100 0.179 0.000 0.776 214 P CB 0.802 32.610 31.700 0.180 0.000 0.881 215 D N -0.141 120.430 120.400 0.285 0.000 2.535 215 D HA 0.105 4.745 4.640 -0.000 0.000 0.229 215 D C 0.044 176.669 176.300 0.540 0.000 1.238 215 D CA 0.019 54.237 54.000 0.363 0.000 0.824 215 D CB -0.270 40.765 40.800 0.391 0.000 1.045 215 D HN 0.416 nan 8.370 nan 0.000 0.500 216 H N -0.750 118.484 119.070 0.273 0.000 3.085 216 H HA 0.062 4.618 4.556 -0.000 0.000 0.356 216 H C -0.791 174.650 175.328 0.187 0.000 1.178 216 H CA -0.563 55.585 56.048 0.166 0.000 1.214 216 H CB 1.194 30.853 29.762 -0.173 0.000 1.881 216 H HN -0.178 nan 8.280 nan 0.000 0.538 217 Y N 3.118 123.337 120.300 -0.135 0.000 2.256 217 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 217 Y C 2.459 178.451 175.900 0.154 0.000 1.155 217 Y CA 2.508 60.647 58.100 0.066 0.000 1.203 217 Y CB 0.072 38.538 38.460 0.010 0.000 0.980 217 Y HN 0.584 nan 8.280 nan 0.000 0.530 218 S N -0.840 115.074 115.700 0.356 0.000 2.474 218 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 218 S C 1.404 176.027 174.600 0.038 0.000 0.997 218 S CA 1.058 59.349 58.200 0.151 0.000 0.949 218 S CB -0.342 62.933 63.200 0.126 0.000 0.766 218 S HN 0.509 nan 8.310 nan 0.000 0.517 219 K N 1.521 121.971 120.400 0.084 0.000 2.437 219 K HA 0.161 4.481 4.320 -0.000 0.000 0.205 219 K C 0.315 176.950 176.600 0.058 0.000 1.026 219 K CA -0.382 55.945 56.287 0.067 0.000 1.153 219 K CB 0.308 32.876 32.500 0.113 0.000 0.863 219 K HN 0.562 nan 8.250 nan 0.000 0.502 220 R N 0.529 121.013 120.500 -0.027 0.000 2.679 220 R HA -0.007 4.333 4.340 -0.000 0.000 0.268 220 R C -0.589 175.719 176.300 0.014 0.000 1.044 220 R CA -0.356 55.725 56.100 -0.032 0.000 1.105 220 R CB 0.124 30.265 30.300 -0.265 0.000 0.989 220 R HN -0.054 nan 8.270 nan 0.000 0.447 221 Y N 2.560 122.834 120.300 -0.044 0.000 2.377 221 Y HA 0.077 4.627 4.550 -0.000 0.000 0.330 221 Y C 0.643 176.505 175.900 -0.064 0.000 1.108 221 Y CA 0.327 58.407 58.100 -0.033 0.000 1.308 221 Y CB 1.258 39.719 38.460 0.003 0.000 1.216 221 Y HN 0.850 nan 8.280 nan 0.000 0.518 222 T N 1.521 115.702 114.554 -0.622 0.000 3.085 222 T HA 0.387 4.737 4.350 -0.000 0.000 0.264 222 T C 0.829 175.126 174.700 -0.671 0.000 1.019 222 T CA 0.086 61.876 62.100 -0.517 0.000 0.910 222 T CB -0.334 68.355 68.868 -0.298 0.000 1.059 222 T HN 0.740 nan 8.240 nan 0.000 0.542 223 G N 1.540 109.511 108.800 -1.382 0.000 2.516 223 G HA2 0.385 4.345 3.960 -0.000 0.000 0.276 223 G HA3 0.385 4.345 3.960 -0.000 0.000 0.276 223 G C 1.002 175.715 174.900 -0.312 0.000 1.390 223 G CA 0.278 44.905 45.100 -0.788 0.000 1.050 223 G HN 0.364 nan 8.290 nan 0.000 0.519 224 T N -2.895 111.651 114.554 -0.013 0.000 3.022 224 T HA 0.201 4.551 4.350 -0.000 0.000 0.250 224 T C 0.933 175.730 174.700 0.161 0.000 1.060 224 T CA 0.080 62.217 62.100 0.062 0.000 1.013 224 T CB -0.012 68.875 68.868 0.032 0.000 0.982 224 T HN 0.469 nan 8.240 nan 0.000 0.508 225 Q N 1.610 121.580 119.800 0.282 0.000 2.421 225 Q HA 0.205 4.545 4.340 -0.000 0.000 0.255 225 Q C -0.092 176.016 176.000 0.179 0.000 1.013 225 Q CA 0.232 56.155 55.803 0.200 0.000 0.895 225 Q CB 0.225 29.053 28.738 0.150 0.000 1.271 225 Q HN 0.372 nan 8.270 nan 0.000 0.460 226 D N 1.569 122.035 120.400 0.110 0.000 2.689 226 D HA -0.225 4.415 4.640 -0.000 0.000 0.237 226 D C -0.855 175.502 176.300 0.096 0.000 1.148 226 D CA 0.830 54.901 54.000 0.118 0.000 0.656 226 D CB -1.313 39.549 40.800 0.102 0.000 1.050 226 D HN 0.772 nan 8.370 nan 0.000 0.426 227 N N -0.928 117.821 118.700 0.082 0.000 2.721 227 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 227 N C 0.960 176.482 175.510 0.020 0.000 1.072 227 N CA 1.901 54.971 53.050 0.034 0.000 0.710 227 N CB -1.479 36.992 38.487 -0.027 0.000 0.993 227 N HN 1.239 nan 8.380 nan 0.000 0.547 228 G N -1.623 107.233 108.800 0.094 0.000 2.142 228 G HA2 0.053 4.013 3.960 -0.000 0.000 0.225 228 G HA3 0.053 4.013 3.960 -0.000 0.000 0.225 228 G C 0.757 175.774 174.900 0.195 0.000 1.015 228 G CA 0.680 45.838 45.100 0.097 0.000 0.716 228 G HN 1.537 nan 8.290 nan 0.000 0.508 229 G N -1.906 107.051 108.800 0.263 0.000 2.225 229 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.264 229 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.264 229 G C 1.703 176.658 174.900 0.092 0.000 1.060 229 G CA 1.457 46.688 45.100 0.219 0.000 0.833 229 G HN 2.157 nan 8.290 nan 0.000 0.498 230 V N -3.497 116.396 119.914 -0.035 0.000 2.490 230 V HA -0.128 3.992 4.120 -0.000 0.000 0.250 230 V C 2.009 178.003 176.094 -0.165 0.000 1.061 230 V CA 2.563 64.749 62.300 -0.190 0.000 1.064 230 V CB -0.681 30.790 31.823 -0.586 0.000 0.670 230 V HN 0.535 nan 8.190 nan 0.000 0.461 231 H N -0.748 118.351 119.070 0.048 0.000 2.553 231 H HA 0.416 4.972 4.556 -0.000 0.000 0.265 231 H C 1.830 177.202 175.328 0.073 0.000 0.964 231 H CA 0.990 57.091 56.048 0.089 0.000 1.156 231 H CB 0.187 29.997 29.762 0.080 0.000 1.411 231 H HN 0.429 nan 8.280 nan 0.000 0.558 232 I N -0.239 120.417 120.570 0.144 0.000 2.681 232 I HA -0.102 4.068 4.170 -0.000 0.000 0.247 232 I C 1.379 177.590 176.117 0.157 0.000 1.091 232 I CA 0.296 61.661 61.300 0.107 0.000 1.442 232 I CB 0.066 38.071 38.000 0.008 0.000 1.219 232 I HN 0.141 nan 8.210 nan 0.000 0.451 233 N N 1.136 119.953 118.700 0.195 0.000 2.550 233 N HA -0.096 4.644 4.740 -0.000 0.000 0.186 233 N C 1.874 177.583 175.510 0.332 0.000 1.110 233 N CA 1.263 54.484 53.050 0.286 0.000 0.912 233 N CB -0.221 38.446 38.487 0.301 0.000 0.968 233 N HN 0.366 nan 8.380 nan 0.000 0.448 234 S N -0.536 115.302 115.700 0.231 0.000 2.442 234 S HA -0.059 4.411 4.470 -0.000 0.000 0.236 234 S C 2.122 176.802 174.600 0.134 0.000 1.007 234 S CA 0.992 59.300 58.200 0.179 0.000 0.965 234 S CB -0.799 62.494 63.200 0.155 0.000 0.773 234 S HN 0.315 nan 8.310 nan 0.000 0.504 235 G N 2.076 110.966 108.800 0.149 0.000 2.450 235 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.220 235 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.220 235 G C 1.330 176.289 174.900 0.099 0.000 1.130 235 G CA 0.963 46.133 45.100 0.118 0.000 0.760 235 G HN 0.595 nan 8.290 nan 0.000 0.557 236 I N 0.682 121.336 120.570 0.140 0.000 2.226 236 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 236 I C 2.411 178.508 176.117 -0.033 0.000 1.100 236 I CA 0.603 61.976 61.300 0.121 0.000 1.374 236 I CB -0.111 38.057 38.000 0.280 0.000 1.057 236 I HN 0.076 nan 8.210 nan 0.000 0.413 237 I N 0.596 121.099 120.570 -0.113 0.000 2.406 237 I HA -0.174 3.996 4.170 -0.000 0.000 0.249 237 I C 2.132 178.188 176.117 -0.102 0.000 1.122 237 I CA 1.260 62.466 61.300 -0.157 0.000 1.431 237 I CB -1.572 36.332 38.000 -0.160 0.000 1.087 237 I HN 0.275 nan 8.210 nan 0.000 0.424 238 N N 1.473 120.148 118.700 -0.041 0.000 2.104 238 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 238 N C 1.831 177.315 175.510 -0.044 0.000 1.024 238 N CA 1.202 54.239 53.050 -0.022 0.000 0.853 238 N CB -0.280 38.231 38.487 0.041 0.000 1.008 238 N HN 0.249 nan 8.380 nan 0.000 0.424 239 K N 1.185 121.548 120.400 -0.062 0.000 2.057 239 K HA 0.073 4.393 4.320 -0.000 0.000 0.207 239 K C 1.768 178.281 176.600 -0.145 0.000 1.049 239 K CA 1.281 57.504 56.287 -0.107 0.000 0.931 239 K CB -0.556 31.869 32.500 -0.125 0.000 0.714 239 K HN 0.108 nan 8.250 nan 0.000 0.440 240 A N 0.528 123.224 122.820 -0.206 0.000 1.902 240 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 240 A C 2.383 179.786 177.584 -0.302 0.000 1.181 240 A CA 2.035 53.864 52.037 -0.347 0.000 0.623 240 A CB -1.095 17.508 19.000 -0.662 0.000 0.818 240 A HN 0.427 nan 8.150 nan 0.000 0.443 241 A N -1.464 121.203 122.820 -0.255 0.000 1.902 241 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 241 A C 2.149 179.581 177.584 -0.254 0.000 1.181 241 A CA 1.690 53.554 52.037 -0.288 0.000 0.623 241 A CB -0.847 17.905 19.000 -0.413 0.000 0.818 241 A HN 0.763 nan 8.150 nan 0.000 0.443 242 Y N 0.569 120.645 120.300 -0.374 0.000 2.181 242 Y HA -0.174 4.376 4.550 -0.000 0.000 0.288 242 Y C 1.925 177.489 175.900 -0.559 0.000 1.146 242 Y CA 1.874 59.576 58.100 -0.663 0.000 1.164 242 Y CB -0.318 37.796 38.460 -0.576 0.000 0.982 242 Y HN 0.217 nan 8.280 nan 0.000 0.515 243 L N -0.429 120.544 121.223 -0.417 0.000 2.046 243 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 243 L C 2.466 179.121 176.870 -0.359 0.000 1.077 243 L CA 1.458 56.061 54.840 -0.396 0.000 0.747 243 L CB -0.586 41.347 42.059 -0.209 0.000 0.896 243 L HN 0.268 nan 8.230 nan 0.000 0.432 244 I N -0.934 119.471 120.570 -0.275 0.000 2.208 244 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 244 I C 2.825 178.814 176.117 -0.212 0.000 1.097 244 I CA 1.567 62.763 61.300 -0.173 0.000 1.363 244 I CB -0.266 37.700 38.000 -0.057 0.000 1.051 244 I HN 0.242 nan 8.210 nan 0.000 0.413 245 S N -0.105 115.409 115.700 -0.310 0.000 2.348 245 S HA -0.129 4.341 4.470 -0.000 0.000 0.219 245 S C 1.946 176.314 174.600 -0.386 0.000 1.033 245 S CA 1.008 59.034 58.200 -0.289 0.000 0.974 245 S CB 0.046 63.115 63.200 -0.218 0.000 0.868 245 S HN 0.350 nan 8.310 nan 0.000 0.459 246 Q N 0.404 119.789 119.800 -0.693 0.000 2.376 246 Q HA 0.311 4.651 4.340 -0.000 0.000 0.206 246 Q C 1.309 177.023 176.000 -0.476 0.000 0.921 246 Q CA 0.654 56.059 55.803 -0.663 0.000 0.911 246 Q CB -0.230 27.822 28.738 -1.143 0.000 1.032 246 Q HN 0.639 nan 8.270 nan 0.000 0.510 247 G N -0.040 108.491 108.800 -0.448 0.000 2.828 247 G HA2 0.146 4.106 3.960 -0.000 0.000 0.463 247 G HA3 0.146 4.106 3.960 -0.000 0.000 0.463 247 G C 0.075 174.836 174.900 -0.231 0.000 1.394 247 G CA -0.037 44.901 45.100 -0.269 0.000 0.862 247 G HN 0.793 nan 8.290 nan 0.000 0.540 248 G N -2.639 106.088 108.800 -0.122 0.000 2.351 248 G HA2 0.591 4.551 3.960 -0.000 0.000 0.353 248 G HA3 0.591 4.551 3.960 -0.000 0.000 0.353 248 G C -0.653 174.240 174.900 -0.012 0.000 1.358 248 G CA 0.487 45.550 45.100 -0.061 0.000 0.995 248 G HN 1.826 nan 8.290 nan 0.000 0.611 249 T N 0.554 115.119 114.554 0.020 0.000 2.770 249 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 249 T C -0.872 173.893 174.700 0.108 0.000 0.988 249 T CA -0.183 61.947 62.100 0.051 0.000 0.957 249 T CB 1.218 70.100 68.868 0.023 0.000 0.930 249 T HN 0.781 nan 8.240 nan 0.000 0.443 250 H N 1.938 121.016 119.070 0.013 0.000 2.658 250 H HA 0.346 4.902 4.556 -0.000 0.000 0.337 250 H C -0.747 174.658 175.328 0.129 0.000 1.009 250 H CA -1.077 54.980 56.048 0.015 0.000 1.231 250 H CB 0.205 30.016 29.762 0.081 0.000 1.508 250 H HN 0.669 nan 8.280 nan 0.000 0.517 251 Y N 3.015 123.177 120.300 -0.229 0.000 3.305 251 Y HA -0.253 4.297 4.550 -0.000 0.000 0.212 251 Y C 1.634 177.498 175.900 -0.060 0.000 1.248 251 Y CA 1.758 59.746 58.100 -0.187 0.000 1.359 251 Y CB -1.468 36.848 38.460 -0.241 0.000 1.407 251 Y HN 1.095 nan 8.280 nan 0.000 0.572 252 G N -2.153 106.682 108.800 0.058 0.000 2.179 252 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 252 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 252 G C -0.094 174.846 174.900 0.067 0.000 0.977 252 G CA 0.007 45.140 45.100 0.055 0.000 0.641 252 G HN 0.677 nan 8.290 nan 0.000 0.533 253 V N 1.605 121.577 119.914 0.097 0.000 2.370 253 V HA 0.632 4.752 4.120 -0.000 0.000 0.279 253 V C 0.472 176.611 176.094 0.075 0.000 1.029 253 V CA -0.263 62.091 62.300 0.090 0.000 0.870 253 V CB 1.711 33.606 31.823 0.119 0.000 0.984 253 V HN 0.311 nan 8.190 nan 0.000 0.451 254 S N 3.936 119.663 115.700 0.045 0.000 2.499 254 S HA 0.644 5.114 4.470 -0.000 0.000 0.279 254 S C -0.284 174.322 174.600 0.010 0.000 1.219 254 S CA -0.505 57.709 58.200 0.023 0.000 1.062 254 S CB 1.524 64.730 63.200 0.010 0.000 0.978 254 S HN 0.486 nan 8.310 nan 0.000 0.489 255 V N 3.660 123.567 119.914 -0.012 0.000 2.487 255 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 255 V C -0.294 175.761 176.094 -0.065 0.000 1.028 255 V CA -0.831 61.447 62.300 -0.036 0.000 0.860 255 V CB 1.869 33.659 31.823 -0.056 0.000 0.991 255 V HN 0.660 nan 8.190 nan 0.000 0.427 256 V N 3.977 123.855 119.914 -0.060 0.000 2.432 256 V HA 0.482 4.602 4.120 -0.000 0.000 0.271 256 V C 1.106 177.140 176.094 -0.101 0.000 1.046 256 V CA -0.087 62.169 62.300 -0.073 0.000 0.945 256 V CB 1.232 33.022 31.823 -0.055 0.000 0.992 256 V HN 1.003 nan 8.190 nan 0.000 0.471 257 G N 4.104 112.825 108.800 -0.132 0.000 2.491 257 G HA2 0.404 4.363 3.960 -0.000 0.000 0.242 257 G HA3 0.404 4.363 3.960 -0.000 0.000 0.242 257 G C 0.596 175.417 174.900 -0.132 0.000 1.266 257 G CA -0.315 44.686 45.100 -0.166 0.000 0.844 257 G HN 0.980 nan 8.290 nan 0.000 0.571 258 I N -0.390 120.102 120.570 -0.131 0.000 4.154 258 I HA 0.541 4.711 4.170 -0.000 0.000 0.334 258 I C 0.790 176.844 176.117 -0.105 0.000 1.371 258 I CA 0.027 61.255 61.300 -0.121 0.000 1.110 258 I CB -0.136 37.782 38.000 -0.136 0.000 1.085 258 I HN 0.924 nan 8.210 nan 0.000 0.398 259 G N 1.964 110.701 108.800 -0.105 0.000 2.662 259 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.686 259 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.686 259 G C 0.078 174.949 174.900 -0.047 0.000 1.271 259 G CA -0.282 44.770 45.100 -0.079 0.000 0.816 259 G HN 0.300 nan 8.290 nan 0.000 0.608 260 R N -0.052 120.419 120.500 -0.048 0.000 2.092 260 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 260 R C 2.055 178.365 176.300 0.015 0.000 1.119 260 R CA 1.745 57.824 56.100 -0.035 0.000 0.970 260 R CB -0.196 29.993 30.300 -0.185 0.000 0.864 260 R HN 0.647 nan 8.270 nan 0.000 0.440 261 D N 0.816 121.229 120.400 0.022 0.000 2.097 261 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 261 D C 1.675 178.049 176.300 0.123 0.000 0.989 261 D CA 1.366 55.408 54.000 0.069 0.000 0.827 261 D CB -0.061 40.768 40.800 0.048 0.000 0.966 261 D HN 0.215 nan 8.370 nan 0.000 0.456 262 K N 0.180 120.639 120.400 0.098 0.000 2.148 262 K HA -0.090 4.229 4.320 -0.000 0.000 0.204 262 K C 2.135 178.861 176.600 0.211 0.000 1.050 262 K CA 0.222 56.603 56.287 0.156 0.000 0.942 262 K CB -0.139 32.354 32.500 -0.012 0.000 0.724 262 K HN 0.022 nan 8.250 nan 0.000 0.446 263 L N 0.968 122.278 121.223 0.145 0.000 2.012 263 L HA -0.096 4.243 4.340 -0.000 0.000 0.210 263 L C 2.118 179.139 176.870 0.252 0.000 1.073 263 L CA 2.128 57.073 54.840 0.174 0.000 0.748 263 L CB -0.996 41.089 42.059 0.044 0.000 0.891 263 L HN 0.166 nan 8.230 nan 0.000 0.431 264 G N -0.796 108.136 108.800 0.220 0.000 2.418 264 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 264 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 264 G C 1.674 176.915 174.900 0.569 0.000 1.158 264 G CA 0.890 46.215 45.100 0.375 0.000 0.771 264 G HN 0.435 nan 8.290 nan 0.000 0.545 265 K N -0.144 120.529 120.400 0.455 0.000 2.057 265 K HA 0.053 4.373 4.320 -0.000 0.000 0.207 265 K C 2.451 179.291 176.600 0.400 0.000 1.049 265 K CA 0.901 57.444 56.287 0.426 0.000 0.931 265 K CB -0.223 32.472 32.500 0.325 0.000 0.714 265 K HN 0.328 nan 8.250 nan 0.000 0.440 266 I N -0.008 120.799 120.570 0.395 0.000 2.179 266 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 266 I C 1.985 178.266 176.117 0.273 0.000 1.088 266 I CA 1.356 62.848 61.300 0.319 0.000 1.357 266 I CB -0.217 37.979 38.000 0.327 0.000 1.051 266 I HN 0.026 nan 8.210 nan 0.000 0.409 267 F N -0.333 119.768 119.950 0.251 0.000 2.259 267 F HA -0.210 4.317 4.527 -0.000 0.000 0.298 267 F C 2.423 178.440 175.800 0.360 0.000 1.088 267 F CA 1.280 59.438 58.000 0.263 0.000 1.358 267 F CB -0.718 38.380 39.000 0.162 0.000 1.040 267 F HN 0.029 nan 8.300 nan 0.000 0.505 268 Y N 0.773 121.366 120.300 0.490 0.000 2.200 268 Y HA -0.194 4.356 4.550 -0.000 0.000 0.290 268 Y C 2.710 178.662 175.900 0.087 0.000 1.137 268 Y CA 1.725 59.953 58.100 0.213 0.000 1.163 268 Y CB -0.387 38.007 38.460 -0.110 0.000 0.988 268 Y HN -0.082 nan 8.280 nan 0.000 0.518 269 R N 0.088 120.680 120.500 0.153 0.000 2.075 269 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 269 R C 2.355 178.631 176.300 -0.040 0.000 1.126 269 R CA 1.244 57.356 56.100 0.020 0.000 0.963 269 R CB -0.520 29.850 30.300 0.117 0.000 0.858 269 R HN 0.420 nan 8.270 nan 0.000 0.435 270 A N 1.138 123.985 122.820 0.046 0.000 1.877 270 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 270 A C 2.039 179.617 177.584 -0.009 0.000 1.186 270 A CA 1.341 53.416 52.037 0.064 0.000 0.620 270 A CB -0.651 18.303 19.000 -0.077 0.000 0.822 270 A HN 0.394 nan 8.150 nan 0.000 0.443 271 L N 0.396 121.594 121.223 -0.040 0.000 2.017 271 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 271 L C 2.616 179.370 176.870 -0.193 0.000 1.073 271 L CA 2.997 57.793 54.840 -0.074 0.000 0.745 271 L CB -0.759 41.272 42.059 -0.047 0.000 0.894 271 L HN 0.551 nan 8.230 nan 0.000 0.432 272 T N -4.768 109.573 114.554 -0.355 0.000 3.067 272 T HA 0.012 4.362 4.350 -0.000 0.000 0.257 272 T C 1.589 176.112 174.700 -0.296 0.000 1.105 272 T CA 0.498 62.378 62.100 -0.367 0.000 1.104 272 T CB 0.023 68.552 68.868 -0.565 0.000 0.925 272 T HN 0.395 nan 8.240 nan 0.000 0.498 273 Q N -0.948 118.641 119.800 -0.352 0.000 2.369 273 Q HA 0.249 4.589 4.340 -0.000 0.000 0.254 273 Q C 0.804 176.426 176.000 -0.631 0.000 0.858 273 Q CA 0.553 56.029 55.803 -0.546 0.000 0.961 273 Q CB 0.432 28.679 28.738 -0.818 0.000 1.119 273 Q HN 0.633 nan 8.270 nan 0.000 0.538 274 Y N -0.133 120.122 120.300 -0.076 0.000 2.526 274 Y HA 0.285 4.835 4.550 -0.000 0.000 0.265 274 Y C 0.969 176.835 175.900 -0.056 0.000 1.092 274 Y CA -0.357 57.704 58.100 -0.065 0.000 1.277 274 Y CB 0.659 39.073 38.460 -0.076 0.000 1.228 274 Y HN -0.124 nan 8.280 nan 0.000 0.507 275 L N 1.400 122.668 121.223 0.075 0.000 2.439 275 L HA 0.313 4.653 4.340 -0.000 0.000 0.269 275 L C 0.676 177.562 176.870 0.027 0.000 1.179 275 L CA -0.061 54.808 54.840 0.048 0.000 0.828 275 L CB 0.775 42.859 42.059 0.042 0.000 1.106 275 L HN 0.165 nan 8.230 nan 0.000 0.467 276 T N -1.706 112.868 114.554 0.034 0.000 2.888 276 T HA 0.421 4.771 4.350 -0.000 0.000 0.288 276 T C -2.248 172.473 174.700 0.034 0.000 1.063 276 T CA -1.862 60.253 62.100 0.024 0.000 1.010 276 T CB 1.883 70.765 68.868 0.022 0.000 1.214 276 T HN 0.215 nan 8.240 nan 0.000 0.533 277 P HA -0.050 nan 4.420 nan 0.000 0.217 277 P C 1.236 178.565 177.300 0.048 0.000 1.148 277 P CA 1.463 64.587 63.100 0.039 0.000 0.828 277 P CB -0.135 31.581 31.700 0.026 0.000 0.783 278 T N -5.771 108.806 114.554 0.039 0.000 3.176 278 T HA 0.240 4.590 4.350 -0.000 0.000 0.263 278 T C 0.573 175.300 174.700 0.044 0.000 1.021 278 T CA -0.377 61.747 62.100 0.039 0.000 0.905 278 T CB -0.691 68.192 68.868 0.024 0.000 1.057 278 T HN -0.186 nan 8.240 nan 0.000 0.558 279 S N 3.874 119.608 115.700 0.056 0.000 2.552 279 S HA 0.261 4.731 4.470 -0.000 0.000 0.289 279 S C 0.599 175.257 174.600 0.097 0.000 1.304 279 S CA -0.506 57.732 58.200 0.063 0.000 1.063 279 S CB 0.078 63.318 63.200 0.066 0.000 0.848 279 S HN 0.872 nan 8.310 nan 0.000 0.499 280 N N 1.223 119.978 118.700 0.092 0.000 2.671 280 N HA 0.417 5.157 4.740 -0.000 0.000 0.303 280 N C 0.408 176.078 175.510 0.267 0.000 1.277 280 N CA -0.896 52.236 53.050 0.138 0.000 0.933 280 N CB -0.219 38.297 38.487 0.048 0.000 1.190 280 N HN 0.269 nan 8.380 nan 0.000 0.600 281 F N -0.480 119.487 119.950 0.028 0.000 2.126 281 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 281 F C 2.716 178.440 175.800 -0.125 0.000 1.096 281 F CA 1.162 59.163 58.000 0.003 0.000 1.255 281 F CB -1.221 37.792 39.000 0.022 0.000 0.997 281 F HN 0.597 nan 8.300 nan 0.000 0.479 282 S N -0.566 115.160 115.700 0.044 0.000 2.382 282 S HA -0.215 4.255 4.470 -0.000 0.000 0.228 282 S C 1.943 176.463 174.600 -0.133 0.000 1.027 282 S CA 1.407 59.547 58.200 -0.099 0.000 0.991 282 S CB -0.216 62.930 63.200 -0.091 0.000 0.823 282 S HN 0.510 nan 8.310 nan 0.000 0.469 283 Q N -0.093 119.667 119.800 -0.068 0.000 2.172 283 Q HA -0.005 4.335 4.340 -0.000 0.000 0.200 283 Q C 2.143 178.067 176.000 -0.127 0.000 0.964 283 Q CA 1.123 56.876 55.803 -0.084 0.000 0.855 283 Q CB -0.248 28.474 28.738 -0.027 0.000 0.918 283 Q HN 0.498 nan 8.270 nan 0.000 0.444 284 L N 1.061 122.219 121.223 -0.109 0.000 2.056 284 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 284 L C 2.349 178.967 176.870 -0.420 0.000 1.078 284 L CA 1.765 56.510 54.840 -0.158 0.000 0.749 284 L CB -0.410 41.628 42.059 -0.036 0.000 0.901 284 L HN 0.041 nan 8.230 nan 0.000 0.433 285 R N -0.282 119.815 120.500 -0.672 0.000 2.083 285 R HA -0.172 4.168 4.340 -0.000 0.000 0.237 285 R C 2.155 178.104 176.300 -0.585 0.000 1.137 285 R CA 1.606 57.029 56.100 -1.129 0.000 0.951 285 R CB -0.521 29.176 30.300 -1.004 0.000 0.851 285 R HN 0.490 nan 8.270 nan 0.000 0.434 286 A N 0.781 123.373 122.820 -0.380 0.000 1.902 286 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 286 A C 2.400 179.803 177.584 -0.303 0.000 1.181 286 A CA 1.777 53.644 52.037 -0.282 0.000 0.623 286 A CB -0.838 18.034 19.000 -0.215 0.000 0.818 286 A HN 0.587 nan 8.150 nan 0.000 0.443 287 A N -0.285 122.366 122.820 -0.282 0.000 1.902 287 A HA 0.189 4.509 4.320 -0.000 0.000 0.217 287 A C 2.489 179.930 177.584 -0.239 0.000 1.181 287 A CA 2.023 53.903 52.037 -0.261 0.000 0.623 287 A CB -0.939 18.004 19.000 -0.095 0.000 0.818 287 A HN 1.036 nan 8.150 nan 0.000 0.443 288 A N -0.634 122.022 122.820 -0.273 0.000 1.898 288 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 288 A C 2.213 179.723 177.584 -0.123 0.000 1.181 288 A CA 1.657 53.556 52.037 -0.231 0.000 0.620 288 A CB -0.840 18.017 19.000 -0.239 0.000 0.819 288 A HN 0.356 nan 8.150 nan 0.000 0.442 289 V N -0.119 119.699 119.914 -0.160 0.000 2.343 289 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 289 V C 2.751 178.778 176.094 -0.111 0.000 1.051 289 V CA 2.351 64.591 62.300 -0.100 0.000 1.036 289 V CB -0.691 31.056 31.823 -0.126 0.000 0.654 289 V HN 0.702 nan 8.190 nan 0.000 0.451 290 Q N 0.344 120.013 119.800 -0.218 0.000 2.124 290 Q HA -0.146 4.193 4.340 -0.000 0.000 0.202 290 Q C 2.320 178.233 176.000 -0.144 0.000 0.977 290 Q CA 2.242 57.878 55.803 -0.278 0.000 0.850 290 Q CB -0.443 27.917 28.738 -0.631 0.000 0.901 290 Q HN 0.604 nan 8.270 nan 0.000 0.429 291 S N 0.054 115.714 115.700 -0.067 0.000 2.356 291 S HA -0.114 4.356 4.470 -0.000 0.000 0.223 291 S C 1.921 176.562 174.600 0.068 0.000 1.032 291 S CA 1.026 59.288 58.200 0.103 0.000 1.005 291 S CB -0.607 62.669 63.200 0.127 0.000 0.867 291 S HN 0.604 nan 8.310 nan 0.000 0.449 292 A N 1.145 124.015 122.820 0.084 0.000 1.933 292 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 292 A C 2.295 179.957 177.584 0.130 0.000 1.175 292 A CA 1.934 54.083 52.037 0.186 0.000 0.628 292 A CB -1.193 17.928 19.000 0.202 0.000 0.814 292 A HN 0.469 nan 8.150 nan 0.000 0.444 293 T N 0.320 114.905 114.554 0.050 0.000 2.737 293 T HA -0.117 4.233 4.350 -0.000 0.000 0.265 293 T C 1.498 176.199 174.700 0.001 0.000 1.038 293 T CA 1.500 63.616 62.100 0.027 0.000 1.144 293 T CB -0.401 68.459 68.868 -0.013 0.000 0.866 293 T HN 0.482 nan 8.240 nan 0.000 0.434 294 D N 1.193 121.588 120.400 -0.007 0.000 2.123 294 D HA -0.029 4.611 4.640 -0.000 0.000 0.196 294 D C 2.087 178.328 176.300 -0.099 0.000 0.992 294 D CA 0.906 54.897 54.000 -0.016 0.000 0.833 294 D CB -0.294 40.530 40.800 0.041 0.000 0.954 294 D HN 0.338 nan 8.370 nan 0.000 0.455 295 L N -1.165 119.927 121.223 -0.218 0.000 2.162 295 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 295 L C 1.408 177.851 176.870 -0.712 0.000 1.086 295 L CA 0.825 55.331 54.840 -0.556 0.000 0.778 295 L CB -0.074 41.438 42.059 -0.912 0.000 0.928 295 L HN 0.050 nan 8.230 nan 0.000 0.446 296 Y N -0.760 119.563 120.300 0.038 0.000 2.527 296 Y HA 0.509 5.059 4.550 -0.000 0.000 0.247 296 Y C 0.959 176.871 175.900 0.020 0.000 1.138 296 Y CA -0.225 57.892 58.100 0.029 0.000 1.228 296 Y CB 0.543 39.021 38.460 0.030 0.000 1.252 296 Y HN 0.060 nan 8.280 nan 0.000 0.531 297 G N 0.469 109.332 108.800 0.105 0.000 2.788 297 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.686 297 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.686 297 G C 0.658 175.598 174.900 0.067 0.000 1.147 297 G CA -0.216 44.926 45.100 0.070 0.000 0.755 297 G HN 0.393 nan 8.290 nan 0.000 0.634 298 S N -0.787 114.935 115.700 0.036 0.000 2.442 298 S HA -0.066 4.404 4.470 -0.000 0.000 0.236 298 S C 1.957 176.573 174.600 0.027 0.000 1.007 298 S CA 2.336 60.550 58.200 0.025 0.000 0.965 298 S CB -0.197 63.008 63.200 0.008 0.000 0.773 298 S HN 2.274 nan 8.310 nan 0.000 0.504 299 T N 0.165 114.738 114.554 0.031 0.000 3.214 299 T HA 0.384 4.734 4.350 -0.000 0.000 0.264 299 T C 0.462 175.181 174.700 0.031 0.000 1.012 299 T CA -0.093 62.022 62.100 0.025 0.000 0.901 299 T CB -0.277 68.603 68.868 0.019 0.000 1.070 299 T HN 0.467 nan 8.240 nan 0.000 0.561 300 S N 0.443 116.172 115.700 0.048 0.000 2.632 300 S HA 0.302 4.772 4.470 -0.000 0.000 0.267 300 S C 1.239 175.851 174.600 0.020 0.000 1.276 300 S CA -0.598 57.630 58.200 0.047 0.000 0.998 300 S CB 1.658 64.919 63.200 0.102 0.000 0.953 300 S HN 0.206 nan 8.310 nan 0.000 0.547 301 Q N 0.642 120.436 119.800 -0.010 0.000 2.167 301 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 301 Q C 1.545 177.522 176.000 -0.039 0.000 0.970 301 Q CA 1.917 57.703 55.803 -0.029 0.000 0.855 301 Q CB -0.577 28.132 28.738 -0.049 0.000 0.911 301 Q HN 0.851 nan 8.270 nan 0.000 0.438 302 E N -0.687 119.471 120.200 -0.069 0.000 2.038 302 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 302 E C 1.973 178.592 176.600 0.032 0.000 1.000 302 E CA 1.595 57.949 56.400 -0.077 0.000 0.803 302 E CB -0.437 29.140 29.700 -0.205 0.000 0.750 302 E HN 0.199 nan 8.360 nan 0.000 0.448 303 V N 0.847 120.802 119.914 0.068 0.000 2.407 303 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 303 V C 2.169 178.292 176.094 0.048 0.000 1.055 303 V CA 1.745 64.087 62.300 0.070 0.000 1.049 303 V CB -0.833 31.027 31.823 0.062 0.000 0.662 303 V HN 0.361 nan 8.190 nan 0.000 0.455 304 A N -0.410 122.428 122.820 0.030 0.000 1.877 304 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 304 A C 2.488 180.088 177.584 0.026 0.000 1.186 304 A CA 2.335 54.386 52.037 0.023 0.000 0.620 304 A CB -0.717 18.289 19.000 0.009 0.000 0.822 304 A HN 0.511 nan 8.150 nan 0.000 0.443 305 S N -0.537 115.171 115.700 0.014 0.000 2.383 305 S HA -0.106 4.364 4.470 -0.000 0.000 0.227 305 S C 1.866 176.489 174.600 0.039 0.000 1.026 305 S CA 1.310 59.513 58.200 0.005 0.000 0.981 305 S CB -0.388 62.795 63.200 -0.028 0.000 0.818 305 S HN 0.342 nan 8.310 nan 0.000 0.472 306 V N 1.974 121.938 119.914 0.084 0.000 2.343 306 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 306 V C 2.264 178.506 176.094 0.246 0.000 1.051 306 V CA 1.609 64.015 62.300 0.177 0.000 1.036 306 V CB -0.513 31.426 31.823 0.192 0.000 0.654 306 V HN 0.429 nan 8.190 nan 0.000 0.451 307 K N -0.571 119.920 120.400 0.152 0.000 2.026 307 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 307 K C 2.343 179.023 176.600 0.133 0.000 1.048 307 K CA 1.281 57.650 56.287 0.137 0.000 0.929 307 K CB -0.234 32.304 32.500 0.065 0.000 0.713 307 K HN 0.390 nan 8.250 nan 0.000 0.439 308 Q N 0.196 120.046 119.800 0.083 0.000 2.084 308 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 308 Q C 2.224 178.257 176.000 0.055 0.000 0.978 308 Q CA 1.565 57.405 55.803 0.061 0.000 0.844 308 Q CB -0.291 28.466 28.738 0.031 0.000 0.898 308 Q HN 0.332 nan 8.270 nan 0.000 0.426 309 A N 0.108 122.939 122.820 0.018 0.000 1.877 309 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 309 A C 1.899 179.409 177.584 -0.124 0.000 1.186 309 A CA 1.238 53.222 52.037 -0.087 0.000 0.620 309 A CB -0.814 18.069 19.000 -0.196 0.000 0.822 309 A HN 0.275 nan 8.150 nan 0.000 0.443 310 F N 0.468 120.427 119.950 0.015 0.000 2.234 310 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 310 F C 2.046 177.838 175.800 -0.013 0.000 1.087 310 F CA 1.459 59.453 58.000 -0.009 0.000 1.340 310 F CB -0.231 38.749 39.000 -0.032 0.000 1.031 310 F HN 0.197 nan 8.300 nan 0.000 0.500 311 D N 0.067 120.566 120.400 0.165 0.000 2.117 311 D HA -0.143 4.497 4.640 -0.000 0.000 0.197 311 D C 2.377 178.742 176.300 0.109 0.000 0.987 311 D CA 1.369 55.434 54.000 0.109 0.000 0.829 311 D CB -0.569 40.286 40.800 0.092 0.000 0.961 311 D HN 0.218 nan 8.370 nan 0.000 0.460 312 A N 0.627 123.524 122.820 0.127 0.000 1.940 312 A HA -0.145 4.175 4.320 -0.000 0.000 0.219 312 A C 2.194 179.943 177.584 0.275 0.000 1.176 312 A CA 1.842 54.008 52.037 0.216 0.000 0.631 312 A CB -0.529 18.609 19.000 0.231 0.000 0.814 312 A HN 0.255 nan 8.150 nan 0.000 0.446 313 V N -3.794 116.192 119.914 0.120 0.000 3.633 313 V HA 0.534 4.653 4.120 -0.000 0.000 0.283 313 V C 1.239 177.060 176.094 -0.455 0.000 1.305 313 V CA 0.489 62.780 62.300 -0.014 0.000 1.153 313 V CB -0.957 30.886 31.823 0.033 0.000 0.950 313 V HN 1.491 nan 8.190 nan 0.000 0.432 314 G N 0.230 108.813 108.800 -0.362 0.000 2.160 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.251 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.251 314 G C -0.003 174.813 174.900 -0.139 0.000 1.008 314 G CA 0.176 45.086 45.100 -0.317 0.000 0.724 314 G HN 0.891 nan 8.290 nan 0.000 0.514 315 V N 1.006 120.878 119.914 -0.070 0.000 2.333 315 V HA 0.531 4.651 4.120 -0.000 0.000 0.274 315 V C 0.650 176.699 176.094 -0.074 0.000 1.028 315 V CA -0.131 62.095 62.300 -0.123 0.000 0.851 315 V CB 1.395 33.276 31.823 0.097 0.000 1.000 315 V HN 0.498 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.314 120.400 -0.144 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.228 56.287 -0.099 0.000 0.838 316 K CB 0.000 32.461 32.500 -0.065 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543