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 1thl_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM 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 0.000 176.103 176.117 -0.023 0.000 1.063 1 I CA 0.000 61.236 61.300 -0.106 0.000 1.566 1 I CB 0.000 37.801 38.000 -0.332 0.000 1.214 2 T N 2.837 117.369 114.554 -0.036 0.000 2.744 2 T HA 0.808 5.158 4.350 0.000 0.000 0.291 2 T C 0.133 174.827 174.700 -0.009 0.000 0.957 2 T CA 0.245 62.341 62.100 -0.006 0.000 1.002 2 T CB 1.112 69.976 68.868 -0.007 0.000 0.919 2 T HN 1.102 nan 8.240 nan 0.000 0.468 3 G N 1.371 110.183 108.800 0.019 0.000 2.578 3 G HA2 0.532 4.492 3.960 0.000 0.000 0.302 3 G HA3 0.532 4.492 3.960 0.000 0.000 0.302 3 G C -1.029 173.913 174.900 0.070 0.000 1.243 3 G CA -0.509 44.607 45.100 0.026 0.000 0.843 3 G HN 0.626 nan 8.290 nan 0.000 0.486 4 T N 0.241 114.869 114.554 0.123 0.000 2.767 4 T HA 0.570 4.920 4.350 0.000 0.000 0.284 4 T C 0.253 175.055 174.700 0.170 0.000 0.973 4 T CA -0.137 62.053 62.100 0.150 0.000 0.996 4 T CB 0.474 69.459 68.868 0.194 0.000 0.927 4 T HN 0.568 nan 8.240 nan 0.000 0.456 5 S N 4.006 119.778 115.700 0.120 0.000 2.533 5 S HA 0.500 4.970 4.470 0.000 0.000 0.282 5 S C 0.609 175.285 174.600 0.126 0.000 1.304 5 S CA -0.562 57.706 58.200 0.112 0.000 1.063 5 S CB 0.585 63.824 63.200 0.064 0.000 0.881 5 S HN 1.006 nan 8.310 nan 0.000 0.493 6 T N -1.121 113.523 114.554 0.149 0.000 2.778 6 T HA 0.710 5.060 4.350 0.000 0.000 0.293 6 T C -1.043 173.724 174.700 0.111 0.000 1.144 6 T CA -0.805 61.380 62.100 0.143 0.000 1.010 6 T CB 0.917 69.916 68.868 0.218 0.000 1.325 6 T HN 0.283 nan 8.240 nan 0.000 0.515 7 V N 0.669 120.630 119.914 0.079 0.000 2.531 7 V HA 0.782 4.902 4.120 0.000 0.000 0.301 7 V C 0.709 176.825 176.094 0.036 0.000 1.034 7 V CA -0.272 62.060 62.300 0.054 0.000 0.865 7 V CB 1.287 33.131 31.823 0.035 0.000 0.995 7 V HN 1.339 nan 8.190 nan 0.000 0.424 8 G N 2.193 111.021 108.800 0.047 0.000 2.601 8 G HA2 0.719 4.679 3.960 0.000 0.000 0.317 8 G HA3 0.719 4.679 3.960 0.000 0.000 0.317 8 G C -1.314 173.599 174.900 0.021 0.000 1.246 8 G CA -0.736 44.399 45.100 0.059 0.000 1.012 8 G HN 0.726 nan 8.290 nan 0.000 0.494 9 V N -0.703 119.221 119.914 0.017 0.000 2.789 9 V HA 0.950 5.070 4.120 0.000 0.000 0.311 9 V C 0.182 176.056 176.094 -0.366 0.000 1.073 9 V CA 0.555 62.798 62.300 -0.095 0.000 0.921 9 V CB 1.678 33.518 31.823 0.027 0.000 1.009 9 V HN 1.494 nan 8.190 nan 0.000 0.426 10 G N 4.647 113.136 108.800 -0.518 0.000 2.682 10 G HA2 0.672 4.632 3.960 0.000 0.000 0.303 10 G HA3 0.672 4.632 3.960 0.000 0.000 0.303 10 G C -1.753 172.843 174.900 -0.507 0.000 1.341 10 G CA -1.010 43.597 45.100 -0.820 0.000 0.784 10 G HN 0.835 nan 8.290 nan 0.000 0.497 11 R N -0.698 119.610 120.500 -0.320 0.000 2.561 11 R HA 0.615 4.955 4.340 0.000 0.000 0.297 11 R C 0.548 176.775 176.300 -0.121 0.000 0.969 11 R CA 0.002 56.054 56.100 -0.081 0.000 0.879 11 R CB 1.578 31.978 30.300 0.166 0.000 1.178 11 R HN 0.876 nan 8.270 nan 0.000 0.445 12 G N 0.893 109.608 108.800 -0.141 0.000 2.535 12 G HA2 0.132 4.092 3.960 0.000 0.000 0.282 12 G HA3 0.132 4.092 3.960 0.000 0.000 0.282 12 G C 0.726 175.590 174.900 -0.060 0.000 1.350 12 G CA -0.541 44.468 45.100 -0.151 0.000 1.039 12 G HN 0.426 nan 8.290 nan 0.000 0.509 13 V N -0.314 119.573 119.914 -0.044 0.000 2.392 13 V HA -0.122 3.998 4.120 0.000 0.000 0.249 13 V C 2.480 178.590 176.094 0.027 0.000 1.059 13 V CA 1.207 63.510 62.300 0.006 0.000 1.051 13 V CB -0.431 31.404 31.823 0.020 0.000 0.658 13 V HN 0.334 nan 8.190 nan 0.000 0.455 14 L N 0.200 121.437 121.223 0.023 0.000 2.612 14 L HA 0.355 4.695 4.340 0.000 0.000 0.230 14 L C 1.783 178.664 176.870 0.019 0.000 1.140 14 L CA 1.239 56.096 54.840 0.027 0.000 0.896 14 L CB -0.721 41.357 42.059 0.031 0.000 1.065 14 L HN 0.485 nan 8.230 nan 0.000 0.447 15 G N -0.785 108.025 108.800 0.016 0.000 2.175 15 G HA2 -0.243 3.717 3.960 0.000 0.000 0.244 15 G HA3 -0.243 3.717 3.960 0.000 0.000 0.244 15 G C 0.061 174.972 174.900 0.018 0.000 0.982 15 G CA 0.257 45.374 45.100 0.027 0.000 0.641 15 G HN 0.481 nan 8.290 nan 0.000 0.527 16 D N 0.454 120.847 120.400 -0.012 0.000 2.302 16 D HA 0.422 5.062 4.640 0.000 0.000 0.248 16 D C 0.253 176.520 176.300 -0.056 0.000 1.094 16 D CA -0.295 53.685 54.000 -0.032 0.000 0.897 16 D CB 1.133 41.901 40.800 -0.055 0.000 1.200 16 D HN 0.467 nan 8.370 nan 0.000 0.429 17 Q N 0.961 120.743 119.800 -0.030 0.000 2.261 17 Q HA 0.283 4.623 4.340 0.000 0.000 0.252 17 Q C -0.696 175.226 176.000 -0.130 0.000 0.915 17 Q CA -0.600 55.192 55.803 -0.019 0.000 0.915 17 Q CB 0.743 29.537 28.738 0.094 0.000 1.204 17 Q HN 0.493 nan 8.270 nan 0.000 0.421 18 K N 2.380 122.655 120.400 -0.209 0.000 2.512 18 K HA 0.505 4.825 4.320 0.000 0.000 0.263 18 K C -1.017 175.471 176.600 -0.187 0.000 0.966 18 K CA -1.111 54.995 56.287 -0.302 0.000 0.851 18 K CB 1.103 33.189 32.500 -0.690 0.000 1.395 18 K HN 0.429 nan 8.250 nan 0.000 0.440 19 N N 1.633 120.277 118.700 -0.092 0.000 2.473 19 N HA 0.463 5.203 4.740 0.000 0.000 0.291 19 N C -0.275 175.252 175.510 0.028 0.000 1.083 19 N CA -0.459 52.578 53.050 -0.021 0.000 0.951 19 N CB 1.214 39.716 38.487 0.026 0.000 1.164 19 N HN 0.557 nan 8.380 nan 0.000 0.480 20 I N -1.534 119.032 120.570 -0.008 0.000 2.689 20 I HA 0.473 4.643 4.170 0.000 0.000 0.299 20 I C -0.613 175.526 176.117 0.037 0.000 1.059 20 I CA -1.076 60.243 61.300 0.031 0.000 1.055 20 I CB 1.925 39.873 38.000 -0.086 0.000 1.243 20 I HN 0.152 nan 8.210 nan 0.000 0.425 21 N N 2.904 121.646 118.700 0.070 0.000 2.430 21 N HA 0.409 5.149 4.740 0.000 0.000 0.265 21 N C -0.292 175.299 175.510 0.134 0.000 1.100 21 N CA -0.020 53.073 53.050 0.071 0.000 0.961 21 N CB 1.169 39.660 38.487 0.006 0.000 1.075 21 N HN 0.796 nan 8.380 nan 0.000 0.478 22 T N -1.304 113.323 114.554 0.121 0.000 2.888 22 T HA 0.597 4.947 4.350 0.000 0.000 0.288 22 T C -0.307 174.526 174.700 0.222 0.000 1.063 22 T CA -0.797 61.404 62.100 0.169 0.000 1.010 22 T CB 1.739 70.760 68.868 0.255 0.000 1.214 22 T HN 0.147 nan 8.240 nan 0.000 0.533 23 T N 1.386 116.114 114.554 0.290 0.000 2.848 23 T HA 0.481 4.831 4.350 0.000 0.000 0.285 23 T C -1.915 173.004 174.700 0.366 0.000 0.995 23 T CA -0.460 61.806 62.100 0.275 0.000 0.970 23 T CB 0.975 69.960 68.868 0.194 0.000 0.976 23 T HN 0.635 nan 8.240 nan 0.000 0.441 24 Y N 2.246 122.628 120.300 0.136 0.000 2.331 24 Y HA 0.599 5.149 4.550 0.000 0.000 0.338 24 Y C -0.009 175.888 175.900 -0.005 0.000 0.976 24 Y CA -0.653 57.422 58.100 -0.042 0.000 1.137 24 Y CB 1.252 39.637 38.460 -0.125 0.000 1.172 24 Y HN 0.571 nan 8.280 nan 0.000 0.478 25 S N 4.737 120.038 115.700 -0.665 0.000 2.479 25 S HA 0.350 4.820 4.470 0.000 0.000 0.169 25 S C 0.082 174.440 174.600 -0.403 0.000 1.181 25 S CA 0.325 58.233 58.200 -0.487 0.000 1.169 25 S CB -0.391 62.739 63.200 -0.116 0.000 1.384 25 S HN 1.037 nan 8.310 nan 0.000 0.412 26 T N 1.573 115.680 114.554 -0.745 0.000 13.029 26 T HA -0.259 4.091 4.350 0.000 0.000 0.417 26 T C 0.063 174.492 174.700 -0.451 0.000 1.457 26 T CA 2.010 63.846 62.100 -0.440 0.000 2.388 26 T CB -1.488 67.260 68.868 -0.200 0.000 2.799 26 T HN 0.647 nan 8.240 nan 0.000 0.661 27 Y N -0.197 119.931 120.300 -0.285 0.000 2.519 27 Y HA 0.614 5.164 4.550 -0.000 0.000 0.324 27 Y C 0.008 175.649 175.900 -0.432 0.000 1.214 27 Y CA -1.080 56.823 58.100 -0.329 0.000 1.260 27 Y CB 0.725 38.879 38.460 -0.510 0.000 1.311 27 Y HN 0.238 nan 8.280 nan 0.000 0.505 28 Y N 0.601 120.962 120.300 0.102 0.000 2.335 28 Y HA 0.338 4.888 4.550 -0.000 0.000 0.339 28 Y C -0.974 174.916 175.900 -0.017 0.000 0.987 28 Y CA -0.802 57.400 58.100 0.171 0.000 1.140 28 Y CB 0.247 38.848 38.460 0.236 0.000 1.173 28 Y HN 0.373 nan 8.280 nan 0.000 0.486 29 Y N 2.221 122.726 120.300 0.342 0.000 2.419 29 Y HA 0.382 4.932 4.550 -0.000 0.000 0.328 29 Y C 0.087 176.065 175.900 0.131 0.000 1.162 29 Y CA -1.165 57.078 58.100 0.238 0.000 1.174 29 Y CB 1.001 39.539 38.460 0.129 0.000 1.228 29 Y HN 0.401 nan 8.280 nan 0.000 0.473 30 L N 3.267 124.578 121.223 0.147 0.000 2.382 30 L HA 0.179 4.519 4.340 0.000 0.000 0.259 30 L C -0.259 176.508 176.870 -0.172 0.000 1.291 30 L CA 0.299 54.928 54.840 -0.351 0.000 1.176 30 L CB -0.451 41.194 42.059 -0.689 0.000 1.373 30 L HN 0.553 nan 8.230 nan 0.000 0.426 31 Q N 1.923 121.710 119.800 -0.022 0.000 2.294 31 Q HA 0.187 4.527 4.340 0.000 0.000 0.264 31 Q C -1.424 174.532 176.000 -0.074 0.000 0.992 31 Q CA -0.700 55.028 55.803 -0.125 0.000 0.747 31 Q CB 2.128 30.826 28.738 -0.067 0.000 1.262 31 Q HN 0.292 nan 8.270 nan 0.000 0.452 32 D N 3.101 123.408 120.400 -0.156 0.000 2.373 32 D HA 0.188 4.828 4.640 0.000 0.000 0.227 32 D C -0.302 175.856 176.300 -0.238 0.000 1.091 32 D CA -0.258 53.653 54.000 -0.149 0.000 0.840 32 D CB 0.908 41.559 40.800 -0.247 0.000 1.060 32 D HN 0.655 nan 8.370 nan 0.000 0.502 33 N N 1.207 119.824 118.700 -0.139 0.000 2.398 33 N HA -0.041 4.699 4.740 0.000 0.000 0.188 33 N C 1.298 176.741 175.510 -0.112 0.000 1.122 33 N CA 0.456 53.436 53.050 -0.118 0.000 0.866 33 N CB 0.453 38.912 38.487 -0.046 0.000 0.970 33 N HN 0.461 nan 8.380 nan 0.000 0.462 34 T N -2.137 112.338 114.554 -0.131 0.000 3.100 34 T HA 0.145 4.495 4.350 0.000 0.000 0.253 34 T C 0.696 175.285 174.700 -0.184 0.000 1.118 34 T CA 0.084 62.114 62.100 -0.117 0.000 1.058 34 T CB 0.126 68.942 68.868 -0.086 0.000 0.953 34 T HN -0.002 nan 8.240 nan 0.000 0.515 35 R N 1.053 121.361 120.500 -0.321 0.000 2.371 35 R HA 0.538 4.878 4.340 0.000 0.000 0.312 35 R C 1.155 177.109 176.300 -0.577 0.000 0.980 35 R CA -0.085 55.627 56.100 -0.648 0.000 0.867 35 R CB 1.230 30.951 30.300 -0.963 0.000 1.163 35 R HN 0.377 nan 8.270 nan 0.000 0.492 36 G N 2.806 111.423 108.800 -0.305 0.000 2.614 36 G HA2 -0.368 3.592 3.960 0.000 0.000 0.303 36 G HA3 -0.368 3.592 3.960 0.000 0.000 0.303 36 G C 0.172 175.038 174.900 -0.057 0.000 1.270 36 G CA 0.484 45.543 45.100 -0.068 0.000 0.988 36 G HN 0.633 nan 8.290 nan 0.000 0.551 37 D N 2.891 123.291 120.400 -0.001 0.000 2.324 37 D HA 0.444 5.084 4.640 0.000 0.000 0.235 37 D C 1.204 177.577 176.300 0.122 0.000 1.095 37 D CA 1.794 55.831 54.000 0.062 0.000 0.871 37 D CB -0.257 40.601 40.800 0.096 0.000 0.906 37 D HN 1.663 nan 8.370 nan 0.000 0.522 38 G N 0.310 109.093 108.800 -0.029 0.000 2.525 38 G HA2 -0.079 3.881 3.960 0.000 0.000 0.685 38 G HA3 -0.079 3.881 3.960 0.000 0.000 0.685 38 G C -1.010 173.744 174.900 -0.244 0.000 1.285 38 G CA -1.016 43.958 45.100 -0.211 0.000 0.849 38 G HN 0.108 nan 8.290 nan 0.000 0.653 39 I N 0.664 120.946 120.570 -0.479 0.000 2.406 39 I HA 0.638 4.809 4.170 0.000 0.000 0.290 39 I C -0.605 175.261 176.117 -0.418 0.000 0.999 39 I CA -0.712 60.423 61.300 -0.274 0.000 1.124 39 I CB 1.539 39.355 38.000 -0.306 0.000 1.289 39 I HN 0.347 nan 8.210 nan 0.000 0.441 40 F N 3.058 123.111 119.950 0.171 0.000 2.529 40 F HA 0.492 5.019 4.527 0.000 0.000 0.320 40 F C 0.089 175.986 175.800 0.161 0.000 1.118 40 F CA -0.603 57.476 58.000 0.132 0.000 0.915 40 F CB 2.329 41.414 39.000 0.142 0.000 1.161 40 F HN 0.208 nan 8.300 nan 0.000 0.445 41 T N 2.603 117.254 114.554 0.161 0.000 2.824 41 T HA 0.543 4.893 4.350 0.000 0.000 0.282 41 T C -1.285 173.458 174.700 0.070 0.000 0.993 41 T CA -0.663 61.543 62.100 0.177 0.000 0.967 41 T CB 0.739 69.653 68.868 0.077 0.000 0.960 41 T HN 0.251 nan 8.240 nan 0.000 0.441 42 Y N 0.881 121.366 120.300 0.307 0.000 2.509 42 Y HA 0.496 5.046 4.550 -0.000 0.000 0.341 42 Y C 0.186 176.321 175.900 0.392 0.000 1.038 42 Y CA -1.352 56.940 58.100 0.320 0.000 1.089 42 Y CB 1.231 39.811 38.460 0.200 0.000 1.241 42 Y HN 0.489 nan 8.280 nan 0.000 0.468 43 D N 0.995 121.683 120.400 0.480 0.000 2.317 43 D HA 0.413 5.053 4.640 0.000 0.000 0.234 43 D C 0.249 176.692 176.300 0.238 0.000 1.112 43 D CA -0.125 54.080 54.000 0.341 0.000 0.840 43 D CB 1.575 42.342 40.800 -0.055 0.000 1.078 43 D HN 0.668 nan 8.370 nan 0.000 0.486 44 A N 4.008 126.973 122.820 0.243 0.000 2.218 44 A HA 0.055 4.375 4.320 0.000 0.000 0.209 44 A C 0.943 178.583 177.584 0.093 0.000 1.168 44 A CA 0.144 52.285 52.037 0.173 0.000 0.804 44 A CB -0.406 18.728 19.000 0.222 0.000 0.834 44 A HN 0.766 nan 8.150 nan 0.000 0.482 45 K N -2.446 117.973 120.400 0.031 0.000 3.069 45 K HA -0.286 4.034 4.320 0.000 0.000 0.267 45 K C -0.451 176.093 176.600 -0.093 0.000 1.082 45 K CA 0.722 56.935 56.287 -0.123 0.000 0.782 45 K CB -2.322 30.151 32.500 -0.044 0.000 1.230 45 K HN 0.603 nan 8.250 nan 0.000 0.488 46 Y N -3.162 117.217 120.300 0.132 0.000 4.798 46 Y HA -0.345 4.205 4.550 -0.000 0.000 0.237 46 Y C 0.727 176.605 175.900 -0.036 0.000 1.017 46 Y CA 1.085 59.220 58.100 0.059 0.000 2.010 46 Y CB -1.663 36.832 38.460 0.059 0.000 1.582 46 Y HN 0.265 nan 8.280 nan 0.000 0.621 47 R N -0.160 120.379 120.500 0.065 0.000 2.705 47 R HA 0.667 5.007 4.340 0.000 0.000 0.246 47 R C 1.348 177.532 176.300 -0.194 0.000 1.142 47 R CA 0.215 56.292 56.100 -0.038 0.000 1.114 47 R CB 0.355 30.655 30.300 -0.001 0.000 1.256 47 R HN 0.213 nan 8.270 nan 0.000 0.536 48 T N -3.665 110.771 114.554 -0.196 0.000 3.054 48 T HA 0.113 4.463 4.350 0.000 0.000 0.255 48 T C 0.445 175.179 174.700 0.057 0.000 1.035 48 T CA -0.196 61.767 62.100 -0.227 0.000 0.941 48 T CB 0.146 68.871 68.868 -0.238 0.000 1.026 48 T HN 0.262 nan 8.240 nan 0.000 0.533 49 T N 3.178 117.750 114.554 0.030 0.000 2.794 49 T HA 0.552 4.902 4.350 0.000 0.000 0.296 49 T C -0.367 174.362 174.700 0.050 0.000 0.949 49 T CA -0.253 61.868 62.100 0.036 0.000 1.101 49 T CB 0.321 69.197 68.868 0.012 0.000 0.905 49 T HN 0.304 nan 8.240 nan 0.000 0.516 50 L N 6.005 127.242 121.223 0.023 0.000 2.346 50 L HA 0.428 4.768 4.340 0.000 0.000 0.274 50 L C -1.066 175.737 176.870 -0.110 0.000 1.007 50 L CA -1.931 52.889 54.840 -0.033 0.000 0.818 50 L CB 1.946 43.977 42.059 -0.048 0.000 1.284 50 L HN 0.475 nan 8.230 nan 0.000 0.424 51 P HA 0.201 nan 4.420 nan 0.000 0.245 51 P C 0.545 177.776 177.300 -0.114 0.000 1.203 51 P CA 0.478 63.391 63.100 -0.313 0.000 0.792 51 P CB 0.761 31.927 31.700 -0.891 0.000 0.997 52 G N -0.202 108.586 108.800 -0.021 0.000 2.451 52 G HA2 -0.125 3.835 3.960 0.000 0.000 0.208 52 G HA3 -0.125 3.835 3.960 0.000 0.000 0.208 52 G C -0.816 174.208 174.900 0.207 0.000 1.248 52 G CA -0.411 44.751 45.100 0.104 0.000 0.989 52 G HN 0.184 nan 8.290 nan 0.000 0.559 53 S N -0.157 115.688 115.700 0.241 0.000 2.489 53 S HA 0.577 5.047 4.470 0.000 0.000 0.291 53 S C 0.271 175.053 174.600 0.303 0.000 1.151 53 S CA -0.349 57.986 58.200 0.225 0.000 1.082 53 S CB 1.532 64.765 63.200 0.056 0.000 1.019 53 S HN 1.158 nan 8.310 nan 0.000 0.492 54 L N 4.625 125.972 121.223 0.206 0.000 2.540 54 L HA 0.099 4.439 4.340 0.000 0.000 0.276 54 L C -0.051 176.917 176.870 0.163 0.000 1.212 54 L CA 0.146 54.929 54.840 -0.094 0.000 0.893 54 L CB 0.128 42.120 42.059 -0.111 0.000 1.138 54 L HN 0.723 nan 8.230 nan 0.000 0.491 55 W N 7.000 128.292 121.300 -0.014 0.000 2.397 55 W HA 0.389 5.049 4.660 0.001 0.000 0.327 55 W C -0.529 176.035 176.519 0.076 0.000 1.421 55 W CA -0.282 57.097 57.345 0.056 0.000 1.288 55 W CB 0.468 29.936 29.460 0.014 0.000 1.312 55 W HN 0.741 nan 8.180 nan 0.000 0.559 56 A N 5.204 127.972 122.820 -0.087 0.000 2.330 56 A HA 0.491 4.811 4.320 0.000 0.000 0.327 56 A C -1.407 176.081 177.584 -0.160 0.000 1.155 56 A CA -0.535 51.287 52.037 -0.357 0.000 0.803 56 A CB 1.495 20.050 19.000 -0.741 0.000 1.208 56 A HN 0.613 nan 8.150 nan 0.000 0.477 57 D N 0.744 121.164 120.400 0.034 0.000 2.819 57 D HA 0.595 5.236 4.640 0.000 0.000 0.232 57 D C 0.680 177.147 176.300 0.279 0.000 1.160 57 D CA 0.167 54.235 54.000 0.113 0.000 0.858 57 D CB 1.960 42.724 40.800 -0.060 0.000 1.610 57 D HN 0.467 nan 8.370 nan 0.000 0.481 58 A N 2.414 125.377 122.820 0.239 0.000 1.970 58 A HA 0.001 4.321 4.320 0.000 0.000 0.216 58 A C 1.159 178.892 177.584 0.247 0.000 1.170 58 A CA 1.595 53.778 52.037 0.244 0.000 0.645 58 A CB -0.115 18.966 19.000 0.134 0.000 0.816 58 A HN 0.676 nan 8.150 nan 0.000 0.447 59 D N -3.983 116.454 120.400 0.061 0.000 2.527 59 D HA 0.072 4.712 4.640 0.000 0.000 0.224 59 D C 0.325 176.351 176.300 -0.457 0.000 1.217 59 D CA 0.159 54.111 54.000 -0.080 0.000 0.819 59 D CB -0.622 40.133 40.800 -0.076 0.000 1.061 59 D HN 0.103 nan 8.370 nan 0.000 0.515 60 N N 0.195 118.516 118.700 -0.632 0.000 2.800 60 N HA -0.186 4.554 4.740 0.000 0.000 0.250 60 N C -1.141 174.120 175.510 -0.415 0.000 1.078 60 N CA 0.805 53.453 53.050 -0.670 0.000 0.804 60 N CB -1.026 36.796 38.487 -1.109 0.000 1.135 60 N HN 0.541 nan 8.380 nan 0.000 0.565 61 Q N -0.414 119.072 119.800 -0.522 0.000 2.325 61 Q HA 0.398 4.738 4.340 0.000 0.000 0.270 61 Q C -0.762 174.941 176.000 -0.494 0.000 1.020 61 Q CA -0.381 55.259 55.803 -0.272 0.000 0.785 61 Q CB 0.806 29.570 28.738 0.043 0.000 1.259 61 Q HN 0.224 nan 8.270 nan 0.000 0.452 62 F N 2.019 121.724 119.950 -0.408 0.000 2.471 62 F HA 0.318 4.845 4.527 -0.000 0.000 0.318 62 F C 0.017 175.576 175.800 -0.402 0.000 1.308 62 F CA -0.349 57.476 58.000 -0.292 0.000 1.162 62 F CB 0.280 39.089 39.000 -0.318 0.000 1.383 62 F HN 0.540 nan 8.300 nan 0.000 0.552 63 F N 0.495 120.515 119.950 0.117 0.000 2.695 63 F HA 0.405 4.932 4.527 -0.000 0.000 0.303 63 F C 1.500 177.357 175.800 0.095 0.000 1.091 63 F CA -0.446 57.602 58.000 0.081 0.000 1.300 63 F CB -0.228 38.794 39.000 0.038 0.000 1.071 63 F HN 0.185 nan 8.300 nan 0.000 0.578 64 A N 0.327 123.305 122.820 0.263 0.000 2.407 64 A HA 0.332 4.652 4.320 0.000 0.000 0.248 64 A C 1.594 179.330 177.584 0.252 0.000 1.082 64 A CA 0.392 52.573 52.037 0.240 0.000 0.785 64 A CB 0.199 19.344 19.000 0.242 0.000 1.020 64 A HN 0.328 nan 8.150 nan 0.000 0.489 65 S N 0.982 116.823 115.700 0.235 0.000 2.423 65 S HA -0.226 4.244 4.470 0.000 0.000 0.231 65 S C 1.624 176.416 174.600 0.321 0.000 1.014 65 S CA 1.662 60.002 58.200 0.234 0.000 0.965 65 S CB -0.682 62.629 63.200 0.185 0.000 0.785 65 S HN 0.834 nan 8.310 nan 0.000 0.495 66 Y N 2.648 123.098 120.300 0.250 0.000 2.403 66 Y HA -0.066 4.484 4.550 0.000 0.000 0.291 66 Y C 1.435 177.657 175.900 0.536 0.000 1.143 66 Y CA 1.612 59.930 58.100 0.364 0.000 1.257 66 Y CB -0.328 38.278 38.460 0.244 0.000 0.984 66 Y HN 0.241 nan 8.280 nan 0.000 0.550 67 D N -0.116 120.587 120.400 0.504 0.000 2.183 67 D HA -0.109 4.531 4.640 0.000 0.000 0.203 67 D C 2.314 178.572 176.300 -0.070 0.000 0.969 67 D CA 1.076 55.254 54.000 0.296 0.000 0.842 67 D CB -0.542 40.451 40.800 0.321 0.000 0.957 67 D HN 0.445 nan 8.370 nan 0.000 0.484 68 A N 1.994 124.816 122.820 0.004 0.000 1.884 68 A HA -0.193 4.127 4.320 0.000 0.000 0.219 68 A C -0.201 177.265 177.584 -0.198 0.000 1.197 68 A CA 1.882 53.870 52.037 -0.081 0.000 0.637 68 A CB -1.676 17.328 19.000 0.006 0.000 0.827 68 A HN 0.222 nan 8.150 nan 0.000 0.450 69 P HA -0.060 nan 4.420 nan 0.000 0.218 69 P C 1.581 178.638 177.300 -0.406 0.000 1.149 69 P CA 1.865 64.782 63.100 -0.305 0.000 0.817 69 P CB -0.167 31.303 31.700 -0.383 0.000 0.785 70 A N -0.503 121.972 122.820 -0.575 0.000 1.929 70 A HA -0.090 4.230 4.320 0.000 0.000 0.216 70 A C 2.346 179.565 177.584 -0.609 0.000 1.176 70 A CA 1.363 52.960 52.037 -0.734 0.000 0.628 70 A CB -1.625 16.421 19.000 -1.590 0.000 0.816 70 A HN 0.002 nan 8.150 nan 0.000 0.444 71 V N 0.922 120.487 119.914 -0.582 0.000 2.252 71 V HA -0.298 3.822 4.120 0.000 0.000 0.249 71 V C 2.228 178.103 176.094 -0.366 0.000 1.056 71 V CA 2.488 64.494 62.300 -0.491 0.000 1.022 71 V CB -0.793 30.773 31.823 -0.429 0.000 0.641 71 V HN 0.518 nan 8.190 nan 0.000 0.445 72 D N 0.112 120.289 120.400 -0.371 0.000 2.117 72 D HA -0.104 4.536 4.640 0.000 0.000 0.197 72 D C 2.225 178.353 176.300 -0.286 0.000 0.987 72 D CA 1.610 55.358 54.000 -0.419 0.000 0.829 72 D CB -0.399 40.240 40.800 -0.268 0.000 0.961 72 D HN 0.443 nan 8.370 nan 0.000 0.460 73 A N 0.431 123.092 122.820 -0.265 0.000 1.908 73 A HA -0.251 4.069 4.320 0.000 0.000 0.218 73 A C 2.073 179.631 177.584 -0.043 0.000 1.181 73 A CA 1.956 53.865 52.037 -0.214 0.000 0.627 73 A CB -0.859 18.002 19.000 -0.231 0.000 0.818 73 A HN 0.278 nan 8.150 nan 0.000 0.445 74 H N -2.436 116.523 119.070 -0.185 0.000 2.326 74 H HA -0.144 4.412 4.556 0.000 0.000 0.301 74 H C 1.858 177.113 175.328 -0.121 0.000 1.081 74 H CA 2.132 58.087 56.048 -0.155 0.000 1.334 74 H CB -0.435 29.167 29.762 -0.268 0.000 1.385 74 H HN 0.570 nan 8.280 nan 0.000 0.504 75 Y N -0.462 119.683 120.300 -0.260 0.000 2.145 75 Y HA -0.281 4.268 4.550 -0.000 0.000 0.286 75 Y C 1.607 177.404 175.900 -0.173 0.000 1.145 75 Y CA 1.676 59.596 58.100 -0.301 0.000 1.148 75 Y CB -0.363 37.842 38.460 -0.426 0.000 0.981 75 Y HN 0.227 nan 8.280 nan 0.000 0.507 76 Y N -0.498 119.819 120.300 0.029 0.000 2.373 76 Y HA 0.000 4.550 4.550 -0.000 0.000 0.293 76 Y C 2.511 178.393 175.900 -0.029 0.000 1.129 76 Y CA 0.437 58.536 58.100 -0.002 0.000 1.226 76 Y CB -1.231 37.256 38.460 0.045 0.000 1.000 76 Y HN 0.245 nan 8.280 nan 0.000 0.549 77 A N 0.106 122.985 122.820 0.097 0.000 1.930 77 A HA -0.042 4.278 4.320 0.000 0.000 0.217 77 A C 2.634 180.245 177.584 0.044 0.000 1.175 77 A CA 1.573 53.669 52.037 0.098 0.000 0.627 77 A CB -1.347 17.702 19.000 0.082 0.000 0.815 77 A HN 0.432 nan 8.150 nan 0.000 0.443 78 G N -0.153 108.573 108.800 -0.123 0.000 2.459 78 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 78 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 78 G C 1.531 176.423 174.900 -0.013 0.000 1.183 78 G CA 1.433 46.444 45.100 -0.149 0.000 0.776 78 G HN 0.322 nan 8.290 nan 0.000 0.552 79 V N 1.126 120.991 119.914 -0.081 0.000 2.282 79 V HA -0.237 3.883 4.120 0.000 0.000 0.249 79 V C 3.169 179.359 176.094 0.160 0.000 1.057 79 V CA 2.487 64.828 62.300 0.069 0.000 1.032 79 V CB -1.192 30.692 31.823 0.103 0.000 0.645 79 V HN 0.423 nan 8.190 nan 0.000 0.447 80 T N -0.941 113.704 114.554 0.152 0.000 2.746 80 T HA -0.258 4.092 4.350 0.000 0.000 0.267 80 T C 1.743 176.594 174.700 0.252 0.000 1.039 80 T CA 2.151 64.358 62.100 0.177 0.000 1.142 80 T CB -0.430 68.559 68.868 0.202 0.000 0.866 80 T HN 0.604 nan 8.240 nan 0.000 0.444 81 Y N 2.360 122.738 120.300 0.130 0.000 2.181 81 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 81 Y C 1.968 177.905 175.900 0.062 0.000 1.146 81 Y CA 1.520 59.686 58.100 0.111 0.000 1.164 81 Y CB -0.395 38.086 38.460 0.035 0.000 0.982 81 Y HN 0.127 nan 8.280 nan 0.000 0.515 82 D N -0.838 119.682 120.400 0.200 0.000 2.117 82 D HA -0.232 4.408 4.640 0.000 0.000 0.197 82 D C 1.922 178.128 176.300 -0.157 0.000 0.987 82 D CA 1.666 55.724 54.000 0.096 0.000 0.829 82 D CB -0.945 39.985 40.800 0.218 0.000 0.961 82 D HN 0.518 nan 8.370 nan 0.000 0.460 83 Y N 0.624 120.668 120.300 -0.426 0.000 2.053 83 Y HA -0.357 4.193 4.550 0.000 0.000 0.277 83 Y C 2.149 177.668 175.900 -0.635 0.000 1.159 83 Y CA 1.699 59.245 58.100 -0.923 0.000 1.125 83 Y CB -0.719 37.215 38.460 -0.877 0.000 0.969 83 Y HN -0.050 nan 8.280 nan 0.000 0.492 84 Y N 0.664 120.723 120.300 -0.402 0.000 2.224 84 Y HA -0.216 4.334 4.550 -0.000 0.000 0.289 84 Y C 2.680 178.283 175.900 -0.495 0.000 1.146 84 Y CA 2.082 59.920 58.100 -0.436 0.000 1.182 84 Y CB -0.527 37.778 38.460 -0.259 0.000 0.983 84 Y HN 0.194 nan 8.280 nan 0.000 0.524 85 K N -0.147 120.037 120.400 -0.359 0.000 2.044 85 K HA -0.130 4.190 4.320 0.000 0.000 0.204 85 K C 1.695 178.121 176.600 -0.290 0.000 1.049 85 K CA 1.481 57.564 56.287 -0.340 0.000 0.945 85 K CB -0.031 32.228 32.500 -0.400 0.000 0.724 85 K HN 0.154 nan 8.250 nan 0.000 0.440 86 N N 0.214 118.731 118.700 -0.305 0.000 2.250 86 N HA -0.088 4.652 4.740 0.000 0.000 0.181 86 N C 1.739 177.043 175.510 -0.343 0.000 1.017 86 N CA 1.077 53.986 53.050 -0.236 0.000 0.866 86 N CB 0.029 38.450 38.487 -0.111 0.000 0.985 86 N HN 0.028 nan 8.380 nan 0.000 0.429 87 V N 0.271 119.816 119.914 -0.616 0.000 2.379 87 V HA -0.057 4.063 4.120 0.000 0.000 0.243 87 V C 1.305 176.849 176.094 -0.917 0.000 1.035 87 V CA 1.206 63.002 62.300 -0.841 0.000 1.035 87 V CB -0.305 30.739 31.823 -1.299 0.000 0.673 87 V HN 0.367 nan 8.190 nan 0.000 0.457 88 H N -0.956 117.751 119.070 -0.606 0.000 2.755 88 H HA 0.296 4.852 4.556 0.000 0.000 0.273 88 H C 0.692 175.765 175.328 -0.424 0.000 1.055 88 H CA -0.058 55.603 56.048 -0.644 0.000 1.191 88 H CB 0.284 29.302 29.762 -1.240 0.000 1.536 88 H HN 0.356 nan 8.280 nan 0.000 0.529 89 N N 1.187 119.734 118.700 -0.255 0.000 2.776 89 N HA -0.190 4.550 4.740 0.000 0.000 0.249 89 N C -0.005 175.432 175.510 -0.121 0.000 1.111 89 N CA 0.372 53.326 53.050 -0.159 0.000 0.711 89 N CB -0.573 37.851 38.487 -0.105 0.000 1.065 89 N HN 0.433 nan 8.380 nan 0.000 0.556 90 R N 0.965 121.380 120.500 -0.142 0.000 2.387 90 R HA 0.414 4.754 4.340 0.000 0.000 0.314 90 R C -0.192 175.988 176.300 -0.201 0.000 0.958 90 R CA -0.520 55.517 56.100 -0.105 0.000 0.846 90 R CB 0.691 30.971 30.300 -0.033 0.000 1.147 90 R HN 0.096 nan 8.270 nan 0.000 0.447 91 L N 4.382 125.497 121.223 -0.181 0.000 2.268 91 L HA 0.231 4.571 4.340 0.000 0.000 0.289 91 L C 0.613 177.366 176.870 -0.196 0.000 1.064 91 L CA -0.006 54.715 54.840 -0.199 0.000 0.824 91 L CB 0.935 42.946 42.059 -0.080 0.000 1.202 91 L HN 0.970 nan 8.230 nan 0.000 0.433 92 S N 2.020 117.569 115.700 -0.252 0.000 3.443 92 S HA -0.302 4.168 4.470 0.000 0.000 0.635 92 S C 0.792 175.213 174.600 -0.299 0.000 2.555 92 S CA 1.204 59.316 58.200 -0.146 0.000 2.778 92 S CB -0.498 62.618 63.200 -0.139 0.000 0.331 92 S HN 0.740 nan 8.310 nan 0.000 1.765 93 Y N 1.122 121.271 120.300 -0.251 0.000 2.457 93 Y HA 0.258 4.808 4.550 0.000 0.000 0.292 93 Y C 1.778 177.396 175.900 -0.470 0.000 1.125 93 Y CA 1.221 59.086 58.100 -0.392 0.000 1.254 93 Y CB -0.455 37.776 38.460 -0.382 0.000 1.012 93 Y HN 0.589 nan 8.280 nan 0.000 0.555 94 D N -0.520 119.353 120.400 -0.878 0.000 2.369 94 D HA 0.158 4.799 4.640 0.000 0.000 0.211 94 D C 1.779 177.870 176.300 -0.349 0.000 1.077 94 D CA 0.497 54.046 54.000 -0.752 0.000 0.842 94 D CB 0.010 40.184 40.800 -1.044 0.000 0.947 94 D HN 0.503 nan 8.370 nan 0.000 0.509 95 G N 0.925 109.543 108.800 -0.303 0.000 2.179 95 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 95 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 95 G C 0.579 175.389 174.900 -0.150 0.000 0.977 95 G CA 0.214 45.207 45.100 -0.178 0.000 0.641 95 G HN 0.441 nan 8.290 nan 0.000 0.533 96 N N 0.624 119.207 118.700 -0.196 0.000 2.433 96 N HA 0.168 4.908 4.740 0.000 0.000 0.270 96 N C 0.702 176.141 175.510 -0.119 0.000 1.354 96 N CA 0.283 53.256 53.050 -0.129 0.000 0.889 96 N CB -0.503 37.923 38.487 -0.102 0.000 1.285 96 N HN 0.523 nan 8.380 nan 0.000 0.503 97 N N -0.453 118.176 118.700 -0.117 0.000 2.776 97 N HA -0.199 4.541 4.740 0.000 0.000 0.250 97 N C -0.231 175.222 175.510 -0.096 0.000 1.112 97 N CA 0.451 53.477 53.050 -0.039 0.000 0.733 97 N CB -0.704 37.797 38.487 0.023 0.000 1.097 97 N HN 0.347 nan 8.380 nan 0.000 0.558 98 A N 0.360 123.012 122.820 -0.281 0.000 2.555 98 A HA 0.453 4.773 4.320 0.000 0.000 0.233 98 A C 1.014 178.569 177.584 -0.049 0.000 1.060 98 A CA 0.626 52.511 52.037 -0.252 0.000 0.759 98 A CB 0.237 18.859 19.000 -0.630 0.000 0.995 98 A HN 0.520 nan 8.150 nan 0.000 0.506 99 A N 1.824 124.721 122.820 0.128 0.000 2.462 99 A HA 0.489 4.809 4.320 0.000 0.000 0.243 99 A C 0.107 177.947 177.584 0.427 0.000 1.076 99 A CA -0.035 52.187 52.037 0.307 0.000 0.773 99 A CB -0.183 19.041 19.000 0.372 0.000 1.010 99 A HN 0.721 nan 8.150 nan 0.000 0.493 100 I N 2.627 123.466 120.570 0.448 0.000 2.321 100 I HA 0.337 4.507 4.170 0.000 0.000 0.291 100 I C 0.359 176.760 176.117 0.472 0.000 0.998 100 I CA -0.039 61.546 61.300 0.475 0.000 1.227 100 I CB 1.074 39.291 38.000 0.362 0.000 1.368 100 I HN 0.674 nan 8.210 nan 0.000 0.466 101 R N 4.190 124.950 120.500 0.433 0.000 2.599 101 R HA 0.696 5.036 4.340 0.000 0.000 0.295 101 R C -1.061 175.441 176.300 0.336 0.000 0.963 101 R CA -0.656 55.707 56.100 0.438 0.000 0.883 101 R CB 2.410 32.906 30.300 0.327 0.000 1.171 101 R HN 0.507 nan 8.270 nan 0.000 0.450 102 S N 0.458 116.400 115.700 0.404 0.000 2.548 102 S HA 0.510 4.980 4.470 0.000 0.000 0.286 102 S C -0.975 173.839 174.600 0.358 0.000 1.098 102 S CA -0.724 57.674 58.200 0.330 0.000 0.930 102 S CB 2.215 65.651 63.200 0.393 0.000 1.070 102 S HN 0.472 nan 8.310 nan 0.000 0.480 103 S N 1.505 117.330 115.700 0.209 0.000 2.513 103 S HA 0.762 5.232 4.470 0.000 0.000 0.299 103 S C -0.185 174.555 174.600 0.234 0.000 1.087 103 S CA -0.762 57.580 58.200 0.237 0.000 1.012 103 S CB 1.528 64.799 63.200 0.117 0.000 1.044 103 S HN 0.694 nan 8.310 nan 0.000 0.485 104 V N 0.041 120.097 119.914 0.236 0.000 3.166 104 V HA 0.670 4.790 4.120 0.000 0.000 0.317 104 V C -0.076 176.101 176.094 0.138 0.000 1.136 104 V CA -0.771 61.598 62.300 0.115 0.000 1.035 104 V CB 0.811 32.559 31.823 -0.126 0.000 1.110 104 V HN 0.993 nan 8.190 nan 0.000 0.450 105 H N -1.395 117.777 119.070 0.170 0.000 2.791 105 H HA -0.212 4.344 4.556 0.000 0.000 0.302 105 H C -0.536 174.929 175.328 0.228 0.000 1.198 105 H CA 1.231 57.360 56.048 0.135 0.000 1.145 105 H CB -1.822 27.830 29.762 -0.183 0.000 1.385 105 H HN 0.943 nan 8.280 nan 0.000 0.409 106 Y N 1.069 121.496 120.300 0.211 0.000 2.359 106 Y HA 0.351 4.901 4.550 0.001 0.000 0.334 106 Y C 1.118 177.114 175.900 0.161 0.000 1.058 106 Y CA 1.078 59.253 58.100 0.124 0.000 1.244 106 Y CB 0.739 39.199 38.460 -0.000 0.000 1.187 106 Y HN 0.503 nan 8.280 nan 0.000 0.510 107 S N 3.438 118.894 115.700 -0.407 0.000 3.381 107 S HA -0.265 4.205 4.470 0.000 0.000 0.636 107 S C -0.952 173.707 174.600 0.098 0.000 2.614 107 S CA 0.770 58.808 58.200 -0.269 0.000 2.810 107 S CB -0.579 62.334 63.200 -0.478 0.000 0.331 107 S HN 0.877 nan 8.310 nan 0.000 1.788 108 Q N 0.359 120.201 119.800 0.069 0.000 2.331 108 Q HA 0.508 4.848 4.340 0.000 0.000 0.267 108 Q C 0.702 176.771 176.000 0.116 0.000 1.006 108 Q CA -0.016 55.814 55.803 0.046 0.000 0.818 108 Q CB 1.475 30.183 28.738 -0.050 0.000 1.276 108 Q HN 1.661 nan 8.270 nan 0.000 0.450 109 G N 2.093 110.974 108.800 0.134 0.000 2.283 109 G HA2 -0.340 3.620 3.960 0.000 0.000 0.280 109 G HA3 -0.340 3.620 3.960 0.000 0.000 0.280 109 G C -0.521 174.506 174.900 0.212 0.000 1.029 109 G CA 0.307 45.498 45.100 0.152 0.000 0.840 109 G HN 0.641 nan 8.290 nan 0.000 0.505 110 Y N 1.115 121.502 120.300 0.144 0.000 2.480 110 Y HA 0.391 4.941 4.550 0.000 0.000 0.341 110 Y C 0.685 176.657 175.900 0.120 0.000 1.031 110 Y CA -1.040 57.158 58.100 0.163 0.000 1.295 110 Y CB 0.504 39.122 38.460 0.264 0.000 1.162 110 Y HN 0.130 nan 8.280 nan 0.000 0.523 111 N N 5.985 124.447 118.700 -0.397 0.000 3.052 111 N HA 0.068 4.808 4.740 0.000 0.000 0.302 111 N C -0.864 174.221 175.510 -0.708 0.000 1.332 111 N CA 0.144 52.982 53.050 -0.353 0.000 1.129 111 N CB -0.485 38.007 38.487 0.008 0.000 1.436 111 N HN 0.626 nan 8.380 nan 0.000 0.536 112 N N -0.321 117.925 118.700 -0.758 0.000 3.179 112 N HA 0.632 5.372 4.740 0.000 0.000 0.250 112 N C -1.751 173.722 175.510 -0.061 0.000 1.507 112 N CA -0.414 52.329 53.050 -0.513 0.000 0.883 112 N CB 1.697 39.913 38.487 -0.451 0.000 1.435 112 N HN 0.086 nan 8.380 nan 0.000 0.532 113 A N 0.058 122.906 122.820 0.048 0.000 2.587 113 A HA 0.864 5.184 4.320 0.000 0.000 0.293 113 A C -1.766 175.918 177.584 0.167 0.000 1.087 113 A CA -0.493 51.550 52.037 0.011 0.000 0.692 113 A CB 0.949 19.903 19.000 -0.076 0.000 1.291 113 A HN 0.655 nan 8.150 nan 0.000 0.407 114 F N -2.394 117.456 119.950 -0.165 0.000 2.770 114 F HA 0.663 5.190 4.527 -0.000 0.000 0.313 114 F C -1.404 174.357 175.800 -0.064 0.000 1.154 114 F CA -1.396 56.562 58.000 -0.070 0.000 0.923 114 F CB 0.986 39.934 39.000 -0.087 0.000 1.301 114 F HN 0.814 nan 8.300 nan 0.000 0.449 115 W N 4.793 126.125 121.300 0.054 0.000 2.376 115 W HA 0.328 4.989 4.660 0.001 0.000 0.312 115 W C -0.559 175.987 176.519 0.046 0.000 1.060 115 W CA -0.653 56.670 57.345 -0.037 0.000 1.221 115 W CB 1.778 31.229 29.460 -0.016 0.000 1.281 115 W HN 0.829 nan 8.180 nan 0.000 0.456 116 N N 4.131 122.495 118.700 -0.559 0.000 2.276 116 N HA 0.122 4.862 4.740 0.000 0.000 0.212 116 N C 1.088 176.283 175.510 -0.525 0.000 1.127 116 N CA 0.478 53.325 53.050 -0.339 0.000 0.834 116 N CB 0.230 38.636 38.487 -0.135 0.000 1.014 116 N HN 0.782 nan 8.380 nan 0.000 0.491 117 G N -1.103 107.121 108.800 -0.960 0.000 2.217 117 G HA2 -0.288 3.672 3.960 0.000 0.000 0.246 117 G HA3 -0.288 3.672 3.960 0.000 0.000 0.246 117 G C 0.791 175.363 174.900 -0.547 0.000 0.990 117 G CA 0.434 45.242 45.100 -0.486 0.000 0.627 117 G HN 0.452 nan 8.290 nan 0.000 0.522 118 S N -0.193 114.932 115.700 -0.958 0.000 2.691 118 S HA 0.398 4.868 4.470 0.000 0.000 0.258 118 S C 0.303 174.390 174.600 -0.855 0.000 1.078 118 S CA 0.900 58.719 58.200 -0.636 0.000 1.000 118 S CB 0.938 63.951 63.200 -0.311 0.000 0.942 118 S HN 1.071 nan 8.310 nan 0.000 0.521 119 E N 0.068 119.567 120.200 -1.169 0.000 2.437 119 E HA 0.549 4.899 4.350 0.000 0.000 0.280 119 E C -1.435 174.873 176.600 -0.487 0.000 1.044 119 E CA -0.931 55.121 56.400 -0.579 0.000 0.826 119 E CB 0.799 30.319 29.700 -0.300 0.000 1.358 119 E HN -0.030 nan 8.360 nan 0.000 0.459 120 M N 1.130 120.687 119.600 -0.072 0.000 2.314 120 M HA 0.507 4.987 4.480 0.000 0.000 0.342 120 M C -0.994 175.031 176.300 -0.457 0.000 1.171 120 M CA -0.928 54.284 55.300 -0.147 0.000 1.098 120 M CB 1.768 34.409 32.600 0.068 0.000 1.559 120 M HN 0.374 nan 8.290 nan 0.000 0.459 121 V N 2.620 121.990 119.914 -0.906 0.000 2.623 121 V HA 0.442 4.562 4.120 0.000 0.000 0.304 121 V C -1.626 173.833 176.094 -1.059 0.000 1.054 121 V CA -0.791 60.885 62.300 -1.039 0.000 0.882 121 V CB 1.779 32.529 31.823 -1.790 0.000 1.002 121 V HN 0.648 nan 8.190 nan 0.000 0.424 122 Y N 1.934 122.099 120.300 -0.223 0.000 2.350 122 Y HA 0.727 5.277 4.550 -0.000 0.000 0.338 122 Y C 0.814 176.789 175.900 0.125 0.000 0.961 122 Y CA -0.504 57.571 58.100 -0.041 0.000 1.100 122 Y CB 2.179 40.625 38.460 -0.023 0.000 1.179 122 Y HN 0.761 nan 8.280 nan 0.000 0.454 123 G N 1.118 110.156 108.800 0.398 0.000 2.537 123 G HA2 0.132 4.092 3.960 0.000 0.000 0.273 123 G HA3 0.132 4.092 3.960 0.000 0.000 0.273 123 G C 0.112 175.199 174.900 0.312 0.000 1.189 123 G CA -0.483 44.921 45.100 0.506 0.000 0.881 123 G HN 0.685 nan 8.290 nan 0.000 0.535 124 D N -0.181 120.413 120.400 0.324 0.000 2.349 124 D HA 0.215 4.855 4.640 0.000 0.000 0.215 124 D C 1.595 178.027 176.300 0.220 0.000 1.016 124 D CA 1.270 55.429 54.000 0.266 0.000 0.870 124 D CB 0.254 41.264 40.800 0.352 0.000 0.917 124 D HN 0.910 nan 8.370 nan 0.000 0.524 125 G N 2.132 111.052 108.800 0.200 0.000 2.758 125 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 125 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 125 G C 0.117 175.129 174.900 0.187 0.000 1.389 125 G CA 0.005 45.231 45.100 0.209 0.000 0.845 125 G HN 0.174 nan 8.290 nan 0.000 0.572 126 D N -0.827 119.679 120.400 0.175 0.000 2.349 126 D HA 0.405 5.045 4.640 0.000 0.000 0.214 126 D C 1.836 178.195 176.300 0.098 0.000 1.063 126 D CA 1.157 55.230 54.000 0.122 0.000 0.847 126 D CB 0.036 40.894 40.800 0.097 0.000 0.933 126 D HN 2.190 nan 8.370 nan 0.000 0.513 127 G N -0.168 108.699 108.800 0.111 0.000 2.176 127 G HA2 -0.328 3.632 3.960 0.000 0.000 0.232 127 G HA3 -0.328 3.632 3.960 0.000 0.000 0.232 127 G C 0.847 175.768 174.900 0.037 0.000 0.986 127 G CA 0.417 45.563 45.100 0.078 0.000 0.643 127 G HN 0.430 nan 8.290 nan 0.000 0.522 128 Q N -1.703 118.109 119.800 0.021 0.000 2.519 128 Q HA 0.107 4.447 4.340 0.000 0.000 0.248 128 Q C 2.354 178.282 176.000 -0.120 0.000 0.804 128 Q CA 0.887 56.666 55.803 -0.040 0.000 0.979 128 Q CB 0.410 29.133 28.738 -0.024 0.000 1.282 128 Q HN 0.412 nan 8.270 nan 0.000 0.558 129 T N 0.067 114.572 114.554 -0.082 0.000 2.894 129 T HA 0.133 4.483 4.350 0.000 0.000 0.258 129 T C -0.106 174.399 174.700 -0.326 0.000 1.043 129 T CA 0.948 62.929 62.100 -0.198 0.000 1.141 129 T CB 0.163 69.043 68.868 0.020 0.000 0.873 129 T HN -0.028 nan 8.240 nan 0.000 0.449 130 F N -0.169 119.784 119.950 0.006 0.000 2.631 130 F HA 0.550 5.077 4.527 -0.000 0.000 0.308 130 F C -0.502 175.326 175.800 0.047 0.000 1.097 130 F CA -1.831 56.200 58.000 0.050 0.000 0.952 130 F CB 1.569 40.620 39.000 0.086 0.000 1.307 130 F HN -0.053 nan 8.300 nan 0.000 0.450 131 I N -0.505 120.241 120.570 0.294 0.000 3.062 131 I HA 0.677 4.847 4.170 0.000 0.000 0.316 131 I C -2.663 173.585 176.117 0.220 0.000 1.041 131 I CA -2.887 58.535 61.300 0.205 0.000 1.069 131 I CB 1.259 39.339 38.000 0.133 0.000 1.300 131 I HN 0.218 nan 8.210 nan 0.000 0.518 132 P HA -0.004 nan 4.420 nan 0.000 0.258 132 P C 0.317 177.679 177.300 0.104 0.000 1.172 132 P CA 0.263 63.435 63.100 0.120 0.000 0.762 132 P CB 0.334 32.071 31.700 0.061 0.000 0.764 133 L N 3.320 124.610 121.223 0.112 0.000 2.265 133 L HA -0.173 4.167 4.340 0.000 0.000 0.215 133 L C 2.187 179.094 176.870 0.061 0.000 1.117 133 L CA 1.984 56.896 54.840 0.119 0.000 0.782 133 L CB -1.108 41.002 42.059 0.084 0.000 0.914 133 L HN 0.380 nan 8.230 nan 0.000 0.441 134 S N -1.202 114.402 115.700 -0.161 0.000 2.555 134 S HA -0.024 4.446 4.470 0.000 0.000 0.230 134 S C 1.959 176.526 174.600 -0.056 0.000 0.978 134 S CA 0.527 58.459 58.200 -0.447 0.000 0.934 134 S CB -0.701 61.981 63.200 -0.863 0.000 0.766 134 S HN 0.391 nan 8.310 nan 0.000 0.533 135 G N 0.930 109.748 108.800 0.030 0.000 2.679 135 G HA2 0.349 4.309 3.960 0.000 0.000 0.212 135 G HA3 0.349 4.309 3.960 0.000 0.000 0.212 135 G C 0.523 175.500 174.900 0.128 0.000 1.137 135 G CA 0.132 45.310 45.100 0.131 0.000 0.787 135 G HN 0.679 nan 8.290 nan 0.000 0.534 136 G N 0.055 108.881 108.800 0.043 0.000 2.468 136 G HA2 0.420 4.380 3.960 0.000 0.000 0.320 136 G HA3 0.420 4.380 3.960 0.000 0.000 0.320 136 G C 0.721 175.491 174.900 -0.216 0.000 1.137 136 G CA -0.669 44.394 45.100 -0.061 0.000 0.984 136 G HN 0.146 nan 8.290 nan 0.000 0.462 137 I N 2.019 122.273 120.570 -0.527 0.000 2.335 137 I HA -0.181 3.989 4.170 0.000 0.000 0.251 137 I C 2.252 178.215 176.117 -0.258 0.000 1.129 137 I CA 1.832 62.728 61.300 -0.674 0.000 1.402 137 I CB 0.200 37.642 38.000 -0.929 0.000 1.069 137 I HN 0.587 nan 8.210 nan 0.000 0.424 138 D N 0.419 120.719 120.400 -0.167 0.000 2.178 138 D HA -0.164 4.476 4.640 0.000 0.000 0.202 138 D C 2.030 178.357 176.300 0.044 0.000 0.974 138 D CA 1.422 55.384 54.000 -0.064 0.000 0.841 138 D CB -0.980 39.778 40.800 -0.070 0.000 0.953 138 D HN 0.319 nan 8.370 nan 0.000 0.478 139 V N 0.824 120.765 119.914 0.045 0.000 2.261 139 V HA -0.228 3.892 4.120 0.000 0.000 0.246 139 V C 2.911 179.145 176.094 0.234 0.000 1.047 139 V CA 1.439 63.812 62.300 0.123 0.000 1.015 139 V CB -0.716 31.186 31.823 0.132 0.000 0.642 139 V HN 0.121 nan 8.190 nan 0.000 0.446 140 V N 0.556 120.593 119.914 0.205 0.000 2.287 140 V HA -0.298 3.822 4.120 0.000 0.000 0.248 140 V C 2.738 178.971 176.094 0.231 0.000 1.053 140 V CA 2.346 64.814 62.300 0.279 0.000 1.027 140 V CB -1.188 30.749 31.823 0.190 0.000 0.646 140 V HN 0.573 nan 8.190 nan 0.000 0.447 141 A N -1.068 121.837 122.820 0.141 0.000 2.014 141 A HA -0.242 4.078 4.320 0.000 0.000 0.218 141 A C 2.061 179.730 177.584 0.142 0.000 1.163 141 A CA 1.877 53.989 52.037 0.124 0.000 0.652 141 A CB -0.820 18.197 19.000 0.028 0.000 0.808 141 A HN 0.800 nan 8.150 nan 0.000 0.449 142 H N -0.340 118.764 119.070 0.055 0.000 2.357 142 H HA -0.089 4.467 4.556 0.000 0.000 0.301 142 H C 1.928 177.242 175.328 -0.023 0.000 1.082 142 H CA 1.666 57.721 56.048 0.011 0.000 1.342 142 H CB 0.161 29.951 29.762 0.046 0.000 1.389 142 H HN 0.368 nan 8.280 nan 0.000 0.511 143 E N 0.764 121.154 120.200 0.317 0.000 2.047 143 E HA -0.154 4.196 4.350 0.000 0.000 0.191 143 E C 2.385 179.028 176.600 0.071 0.000 0.987 143 E CA 0.515 57.095 56.400 0.300 0.000 0.799 143 E CB -0.373 29.497 29.700 0.284 0.000 0.752 143 E HN 0.485 nan 8.360 nan 0.000 0.449 144 L N 1.337 122.589 121.223 0.048 0.000 2.201 144 L HA -0.098 4.242 4.340 0.000 0.000 0.212 144 L C 1.830 178.564 176.870 -0.227 0.000 1.105 144 L CA 1.339 56.117 54.840 -0.104 0.000 0.775 144 L CB -0.599 41.510 42.059 0.084 0.000 0.913 144 L HN 0.152 nan 8.230 nan 0.000 0.440 145 T N -1.874 112.609 114.554 -0.118 0.000 2.915 145 T HA -0.156 4.194 4.350 0.000 0.000 0.269 145 T C 1.700 176.232 174.700 -0.280 0.000 1.071 145 T CA 0.670 62.676 62.100 -0.156 0.000 1.132 145 T CB -0.263 68.602 68.868 -0.006 0.000 0.878 145 T HN 0.374 nan 8.240 nan 0.000 0.479 146 H N 1.273 120.171 119.070 -0.287 0.000 2.387 146 H HA 0.058 4.614 4.556 0.000 0.000 0.299 146 H C 2.576 177.548 175.328 -0.594 0.000 1.099 146 H CA 1.374 57.224 56.048 -0.330 0.000 1.315 146 H CB -0.574 29.052 29.762 -0.227 0.000 1.380 146 H HN 0.419 nan 8.280 nan 0.000 0.513 147 A N 0.441 122.678 122.820 -0.972 0.000 1.898 147 A HA -0.104 4.216 4.320 0.000 0.000 0.216 147 A C 2.877 180.296 177.584 -0.275 0.000 1.181 147 A CA 1.514 52.880 52.037 -1.119 0.000 0.620 147 A CB -0.838 16.915 19.000 -2.080 0.000 0.819 147 A HN 0.213 nan 8.150 nan 0.000 0.442 148 V N -0.130 119.613 119.914 -0.284 0.000 2.255 148 V HA -0.274 3.846 4.120 0.000 0.000 0.247 148 V C 2.768 178.821 176.094 -0.069 0.000 1.051 148 V CA 2.616 64.811 62.300 -0.173 0.000 1.018 148 V CB -1.381 30.218 31.823 -0.375 0.000 0.641 148 V HN 0.611 nan 8.190 nan 0.000 0.445 149 T N -0.535 113.969 114.554 -0.083 0.000 2.720 149 T HA -0.211 4.139 4.350 0.000 0.000 0.268 149 T C 1.658 176.360 174.700 0.003 0.000 1.037 149 T CA 1.708 63.796 62.100 -0.020 0.000 1.144 149 T CB -0.464 68.422 68.868 0.030 0.000 0.864 149 T HN 0.466 nan 8.240 nan 0.000 0.444 150 D N 0.241 120.639 120.400 -0.003 0.000 2.158 150 D HA -0.087 4.553 4.640 0.000 0.000 0.197 150 D C 1.548 177.752 176.300 -0.160 0.000 0.995 150 D CA 1.220 55.194 54.000 -0.044 0.000 0.846 150 D CB -0.299 40.495 40.800 -0.009 0.000 0.941 150 D HN 0.501 nan 8.370 nan 0.000 0.456 151 Y N -0.007 120.294 120.300 0.001 0.000 2.544 151 Y HA 0.008 4.558 4.550 -0.000 0.000 0.286 151 Y C 2.167 178.049 175.900 -0.031 0.000 1.141 151 Y CA 0.892 59.000 58.100 0.013 0.000 1.299 151 Y CB 0.116 38.601 38.460 0.041 0.000 1.030 151 Y HN 0.050 nan 8.280 nan 0.000 0.543 152 T N -4.147 110.438 114.554 0.052 0.000 2.818 152 T HA 0.342 4.692 4.350 0.000 0.000 0.177 152 T C 2.167 176.844 174.700 -0.037 0.000 0.760 152 T CA 0.354 62.440 62.100 -0.023 0.000 1.490 152 T CB -0.787 68.023 68.868 -0.097 0.000 2.555 152 T HN -0.062 nan 8.240 nan 0.000 0.410 153 A N 1.050 123.846 122.820 -0.041 0.000 1.908 153 A HA 0.366 4.686 4.320 0.000 0.000 0.218 153 A C 2.209 179.793 177.584 0.000 0.000 1.181 153 A CA 1.950 53.976 52.037 -0.017 0.000 0.627 153 A CB -1.757 17.244 19.000 0.003 0.000 0.818 153 A HN 2.088 nan 8.150 nan 0.000 0.445 154 G N -1.453 107.350 108.800 0.005 0.000 2.198 154 G HA2 -0.212 3.748 3.960 0.000 0.000 0.257 154 G HA3 -0.212 3.748 3.960 0.000 0.000 0.257 154 G C 0.022 174.948 174.900 0.044 0.000 1.042 154 G CA 0.183 45.288 45.100 0.008 0.000 0.791 154 G HN 0.555 nan 8.290 nan 0.000 0.502 155 L N 0.149 121.417 121.223 0.074 0.000 2.628 155 L HA 0.108 4.448 4.340 0.000 0.000 0.274 155 L C 1.590 178.540 176.870 0.134 0.000 1.209 155 L CA 0.032 54.937 54.840 0.109 0.000 0.930 155 L CB 0.224 42.368 42.059 0.142 0.000 1.183 155 L HN 0.221 nan 8.230 nan 0.000 0.492 156 I N 3.422 124.061 120.570 0.115 0.000 2.752 156 I HA -0.177 3.993 4.170 0.000 0.000 0.287 156 I C 0.215 176.451 176.117 0.200 0.000 1.188 156 I CA 0.262 61.638 61.300 0.127 0.000 1.427 156 I CB 0.173 38.223 38.000 0.084 0.000 1.365 156 I HN 0.442 nan 8.210 nan 0.000 0.585 157 Y N 6.964 127.287 120.300 0.039 0.000 2.830 157 Y HA 0.195 4.745 4.550 -0.000 0.000 0.371 157 Y C 0.128 176.051 175.900 0.038 0.000 1.246 157 Y CA -0.224 57.900 58.100 0.039 0.000 1.890 157 Y CB -0.437 38.036 38.460 0.021 0.000 1.995 157 Y HN 0.529 nan 8.280 nan 0.000 0.430 158 Q N 0.977 120.777 119.800 -0.000 0.000 2.594 158 Q HA 0.346 4.686 4.340 0.000 0.000 0.278 158 Q C -0.599 175.383 176.000 -0.029 0.000 0.961 158 Q CA -1.024 54.748 55.803 -0.052 0.000 0.844 158 Q CB 1.154 29.894 28.738 0.004 0.000 1.475 158 Q HN 0.311 nan 8.270 nan 0.000 0.389 159 N N 0.876 119.554 118.700 -0.036 0.000 1.220 159 N HA -0.291 4.450 4.740 0.000 0.000 0.114 159 N C 0.560 176.061 175.510 -0.015 0.000 0.835 159 N CA 1.565 54.598 53.050 -0.028 0.000 0.863 159 N CB -0.887 37.581 38.487 -0.033 0.000 0.992 159 N HN 0.889 nan 8.380 nan 0.000 0.632 160 E N 0.552 120.726 120.200 -0.043 0.000 2.072 160 E HA -0.118 4.232 4.350 0.000 0.000 0.191 160 E C 1.969 178.684 176.600 0.190 0.000 0.985 160 E CA 1.763 58.147 56.400 -0.026 0.000 0.801 160 E CB -0.175 29.397 29.700 -0.214 0.000 0.750 160 E HN 0.626 nan 8.360 nan 0.000 0.452 161 S N 0.215 115.990 115.700 0.124 0.000 2.399 161 S HA -0.095 4.375 4.470 0.000 0.000 0.231 161 S C 2.152 176.846 174.600 0.157 0.000 1.022 161 S CA 1.049 59.342 58.200 0.155 0.000 0.983 161 S CB -0.509 62.758 63.200 0.113 0.000 0.803 161 S HN 0.298 nan 8.310 nan 0.000 0.480 162 G N 1.105 109.957 108.800 0.088 0.000 2.421 162 G HA2 0.216 4.176 3.960 0.000 0.000 0.217 162 G HA3 0.216 4.176 3.960 0.000 0.000 0.217 162 G C 1.591 176.494 174.900 0.005 0.000 1.143 162 G CA 0.527 45.626 45.100 -0.002 0.000 0.784 162 G HN 0.755 nan 8.290 nan 0.000 0.541 163 A N 0.506 123.389 122.820 0.104 0.000 2.014 163 A HA 0.185 4.505 4.320 0.000 0.000 0.218 163 A C 2.306 180.026 177.584 0.226 0.000 1.163 163 A CA 0.768 52.914 52.037 0.182 0.000 0.652 163 A CB -0.237 18.979 19.000 0.360 0.000 0.808 163 A HN 0.363 nan 8.150 nan 0.000 0.449 164 I N -0.033 120.704 120.570 0.278 0.000 2.252 164 I HA -0.239 3.931 4.170 0.000 0.000 0.245 164 I C 2.507 178.738 176.117 0.190 0.000 1.102 164 I CA 1.230 62.657 61.300 0.211 0.000 1.385 164 I CB -0.372 37.766 38.000 0.230 0.000 1.064 164 I HN 0.388 nan 8.210 nan 0.000 0.414 165 N N 1.024 119.851 118.700 0.211 0.000 2.036 165 N HA -0.248 4.492 4.740 0.000 0.000 0.195 165 N C 1.780 177.430 175.510 0.233 0.000 1.037 165 N CA 1.744 54.945 53.050 0.251 0.000 0.855 165 N CB -0.094 38.613 38.487 0.368 0.000 1.033 165 N HN 0.243 nan 8.380 nan 0.000 0.423 166 E N 0.664 121.010 120.200 0.244 0.000 2.058 166 E HA -0.106 4.244 4.350 0.000 0.000 0.194 166 E C 1.910 178.584 176.600 0.123 0.000 0.997 166 E CA 1.111 57.640 56.400 0.215 0.000 0.801 166 E CB -0.593 29.184 29.700 0.129 0.000 0.746 166 E HN 0.483 nan 8.360 nan 0.000 0.450 167 A N 1.061 123.945 122.820 0.107 0.000 1.902 167 A HA -0.169 4.151 4.320 0.000 0.000 0.217 167 A C 2.378 179.980 177.584 0.029 0.000 1.181 167 A CA 1.251 53.325 52.037 0.061 0.000 0.623 167 A CB -0.710 18.313 19.000 0.038 0.000 0.818 167 A HN 0.200 nan 8.150 nan 0.000 0.443 168 I N -0.367 120.254 120.570 0.086 0.000 2.151 168 I HA -0.286 3.884 4.170 0.000 0.000 0.243 168 I C 2.765 178.931 176.117 0.083 0.000 1.080 168 I CA 1.713 63.102 61.300 0.148 0.000 1.339 168 I CB -0.264 37.881 38.000 0.243 0.000 1.039 168 I HN 0.246 nan 8.210 nan 0.000 0.409 169 S N 0.078 115.681 115.700 -0.162 0.000 2.368 169 S HA -0.186 4.284 4.470 0.000 0.000 0.225 169 S C 1.606 176.061 174.600 -0.241 0.000 1.030 169 S CA 1.388 59.300 58.200 -0.481 0.000 0.999 169 S CB -0.272 62.042 63.200 -1.477 0.000 0.844 169 S HN 0.425 nan 8.310 nan 0.000 0.459 170 D N 1.177 121.555 120.400 -0.037 0.000 2.144 170 D HA 0.026 4.666 4.640 0.000 0.000 0.200 170 D C 1.834 178.140 176.300 0.009 0.000 0.978 170 D CA 0.684 54.763 54.000 0.132 0.000 0.833 170 D CB -0.294 40.605 40.800 0.165 0.000 0.961 170 D HN 0.341 nan 8.370 nan 0.000 0.470 171 I N 0.028 120.544 120.570 -0.091 0.000 2.142 171 I HA -0.269 3.901 4.170 0.000 0.000 0.240 171 I C 2.016 177.917 176.117 -0.359 0.000 1.078 171 I CA 0.958 62.100 61.300 -0.262 0.000 1.343 171 I CB -0.196 37.515 38.000 -0.481 0.000 1.046 171 I HN -0.105 nan 8.210 nan 0.000 0.405 172 F N 0.653 120.579 119.950 -0.040 0.000 2.234 172 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 172 F C 2.473 178.174 175.800 -0.164 0.000 1.087 172 F CA 1.233 59.188 58.000 -0.074 0.000 1.340 172 F CB -1.199 37.834 39.000 0.055 0.000 1.031 172 F HN 0.014 nan 8.300 nan 0.000 0.500 173 G N -1.046 107.774 108.800 0.033 0.000 2.408 173 G HA2 -0.192 3.768 3.960 0.000 0.000 0.217 173 G HA3 -0.192 3.768 3.960 0.000 0.000 0.217 173 G C 1.762 176.605 174.900 -0.095 0.000 1.150 173 G CA 1.411 46.508 45.100 -0.005 0.000 0.776 173 G HN 0.277 nan 8.290 nan 0.000 0.542 174 T N 1.261 115.749 114.554 -0.111 0.000 2.777 174 T HA 0.015 4.365 4.350 0.000 0.000 0.266 174 T C 2.431 177.033 174.700 -0.163 0.000 1.040 174 T CA 0.677 62.672 62.100 -0.175 0.000 1.141 174 T CB -0.168 68.577 68.868 -0.205 0.000 0.868 174 T HN 0.148 nan 8.240 nan 0.000 0.444 175 L N 0.778 121.877 121.223 -0.206 0.000 2.083 175 L HA -0.074 4.266 4.340 0.000 0.000 0.209 175 L C 2.599 179.294 176.870 -0.292 0.000 1.083 175 L CA 0.814 55.541 54.840 -0.188 0.000 0.752 175 L CB -0.693 41.277 42.059 -0.147 0.000 0.899 175 L HN 0.155 nan 8.230 nan 0.000 0.433 176 V N -0.098 119.526 119.914 -0.483 0.000 2.343 176 V HA -0.287 3.833 4.120 0.000 0.000 0.247 176 V C 2.466 178.473 176.094 -0.146 0.000 1.051 176 V CA 1.958 64.002 62.300 -0.427 0.000 1.036 176 V CB -0.459 31.130 31.823 -0.389 0.000 0.654 176 V HN 0.503 nan 8.190 nan 0.000 0.451 177 E N -0.338 119.756 120.200 -0.177 0.000 2.077 177 E HA -0.224 4.126 4.350 0.000 0.000 0.193 177 E C 2.071 178.542 176.600 -0.216 0.000 0.989 177 E CA 1.461 57.730 56.400 -0.218 0.000 0.800 177 E CB -0.149 29.369 29.700 -0.304 0.000 0.746 177 E HN 0.564 nan 8.360 nan 0.000 0.452 178 F N -0.365 119.479 119.950 -0.177 0.000 2.186 178 F HA -0.124 4.403 4.527 0.000 0.000 0.299 178 F C 2.169 177.953 175.800 -0.027 0.000 1.090 178 F CA 1.283 59.207 58.000 -0.126 0.000 1.307 178 F CB -0.581 38.318 39.000 -0.167 0.000 1.019 178 F HN 0.170 nan 8.300 nan 0.000 0.489 179 Y N 0.579 120.925 120.300 0.077 0.000 2.114 179 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 179 Y C 2.232 178.159 175.900 0.045 0.000 1.165 179 Y CA 1.701 59.845 58.100 0.072 0.000 1.148 179 Y CB -0.528 37.999 38.460 0.111 0.000 0.972 179 Y HN -0.037 nan 8.280 nan 0.000 0.504 180 A N -0.358 122.497 122.820 0.057 0.000 2.218 180 A HA 0.029 4.349 4.320 0.000 0.000 0.209 180 A C 1.131 178.686 177.584 -0.048 0.000 1.168 180 A CA 0.754 52.777 52.037 -0.023 0.000 0.804 180 A CB -0.575 18.470 19.000 0.075 0.000 0.834 180 A HN 0.663 nan 8.150 nan 0.000 0.482 181 N N -1.009 117.657 118.700 -0.055 0.000 2.725 181 N HA -0.161 4.579 4.740 0.000 0.000 0.249 181 N C -0.098 175.361 175.510 -0.085 0.000 1.103 181 N CA 1.020 54.029 53.050 -0.067 0.000 0.707 181 N CB -1.256 37.206 38.487 -0.042 0.000 1.043 181 N HN 0.482 nan 8.380 nan 0.000 0.553 182 K N 1.787 122.123 120.400 -0.107 0.000 2.142 182 K HA 0.077 4.397 4.320 0.000 0.000 0.250 182 K C -0.270 176.243 176.600 -0.145 0.000 1.148 182 K CA -0.164 56.070 56.287 -0.089 0.000 1.040 182 K CB -0.569 31.882 32.500 -0.082 0.000 1.569 182 K HN 0.276 nan 8.250 nan 0.000 0.361 183 N N 2.676 121.299 118.700 -0.128 0.000 2.678 183 N HA -0.163 4.577 4.740 0.000 0.000 0.268 183 N C -2.462 172.887 175.510 -0.269 0.000 1.010 183 N CA 0.485 53.446 53.050 -0.149 0.000 0.784 183 N CB -0.761 37.665 38.487 -0.102 0.000 0.905 183 N HN 0.462 nan 8.380 nan 0.000 0.552 184 P HA 0.252 nan 4.420 nan 0.000 0.278 184 P C -0.221 176.598 177.300 -0.801 0.000 1.238 184 P CA 0.212 62.777 63.100 -0.891 0.000 0.794 184 P CB 0.908 31.576 31.700 -1.721 0.000 0.955 185 D N -0.000 119.981 120.400 -0.698 0.000 2.759 185 D HA 0.326 4.966 4.640 0.000 0.000 0.321 185 D C -1.039 175.110 176.300 -0.253 0.000 1.267 185 D CA -0.621 53.216 54.000 -0.271 0.000 0.933 185 D CB 0.098 40.856 40.800 -0.070 0.000 1.431 185 D HN 0.238 nan 8.370 nan 0.000 0.504 186 W N 0.128 121.493 121.300 0.107 0.000 3.015 186 W HA 0.311 4.971 4.660 0.000 0.000 0.429 186 W C -0.239 176.299 176.519 0.032 0.000 0.976 186 W CA -0.413 57.005 57.345 0.122 0.000 2.086 186 W CB 0.639 30.193 29.460 0.157 0.000 1.125 186 W HN 0.047 nan 8.180 nan 0.000 0.721 187 E N 0.891 121.174 120.200 0.138 0.000 2.212 187 E HA 0.381 4.731 4.350 0.000 0.000 0.270 187 E C -0.159 176.462 176.600 0.034 0.000 0.956 187 E CA -0.783 55.674 56.400 0.095 0.000 0.825 187 E CB 2.352 32.100 29.700 0.081 0.000 1.167 187 E HN -0.165 nan 8.360 nan 0.000 0.400 188 I N 0.589 121.172 120.570 0.022 0.000 2.354 188 I HA 0.236 4.406 4.170 0.000 0.000 0.292 188 I C 1.170 177.258 176.117 -0.047 0.000 0.989 188 I CA -0.192 61.104 61.300 -0.007 0.000 1.188 188 I CB 0.522 38.529 38.000 0.012 0.000 1.342 188 I HN 0.815 nan 8.210 nan 0.000 0.457 189 G N 5.384 114.173 108.800 -0.018 0.000 2.179 189 G HA2 -0.272 3.688 3.960 0.000 0.000 0.257 189 G HA3 -0.272 3.688 3.960 0.000 0.000 0.257 189 G C 1.029 175.962 174.900 0.054 0.000 1.010 189 G CA 0.613 45.732 45.100 0.031 0.000 0.736 189 G HN 0.791 nan 8.290 nan 0.000 0.513 190 E N 0.535 120.748 120.200 0.022 0.000 2.160 190 E HA -0.162 4.188 4.350 0.000 0.000 0.195 190 E C 1.290 177.920 176.600 0.050 0.000 0.991 190 E CA 1.651 58.078 56.400 0.045 0.000 0.810 190 E CB -0.374 29.341 29.700 0.024 0.000 0.742 190 E HN 0.442 nan 8.360 nan 0.000 0.466 191 D N 0.760 121.181 120.400 0.035 0.000 2.317 191 D HA -0.052 4.588 4.640 0.000 0.000 0.211 191 D C 1.899 178.241 176.300 0.070 0.000 0.966 191 D CA 1.451 55.471 54.000 0.033 0.000 0.876 191 D CB 0.512 41.316 40.800 0.008 0.000 0.927 191 D HN 0.356 nan 8.370 nan 0.000 0.519 192 V N -2.806 117.185 119.914 0.128 0.000 3.604 192 V HA 0.220 4.340 4.120 0.000 0.000 0.277 192 V C 0.318 176.525 176.094 0.189 0.000 1.399 192 V CA -0.553 61.869 62.300 0.204 0.000 1.034 192 V CB -0.602 31.401 31.823 0.301 0.000 0.824 192 V HN -0.116 nan 8.190 nan 0.000 0.439 193 Y N 3.825 124.053 120.300 -0.121 0.000 2.304 193 Y HA 0.460 5.010 4.550 -0.000 0.000 0.328 193 Y C 1.219 176.937 175.900 -0.303 0.000 1.123 193 Y CA 0.121 57.943 58.100 -0.465 0.000 1.218 193 Y CB 0.651 38.857 38.460 -0.422 0.000 1.207 193 Y HN 0.592 nan 8.280 nan 0.000 0.495 194 T N 5.125 119.164 114.554 -0.857 0.000 3.044 194 T HA -0.135 4.215 4.350 0.000 0.000 0.450 194 T C -1.973 172.547 174.700 -0.299 0.000 0.774 194 T CA 0.099 61.840 62.100 -0.599 0.000 2.290 194 T CB -1.154 67.257 68.868 -0.762 0.000 1.648 194 T HN 0.643 nan 8.240 nan 0.000 0.569 195 P HA -0.072 nan 4.420 nan 0.000 0.218 195 P C 1.918 179.168 177.300 -0.084 0.000 1.146 195 P CA 1.541 64.585 63.100 -0.093 0.000 0.813 195 P CB -0.482 31.189 31.700 -0.048 0.000 0.778 196 G N -0.160 108.574 108.800 -0.110 0.000 2.402 196 G HA2 -0.106 3.854 3.960 0.000 0.000 0.216 196 G HA3 -0.106 3.854 3.960 0.000 0.000 0.216 196 G C 0.591 175.440 174.900 -0.085 0.000 1.162 196 G CA 0.334 45.381 45.100 -0.089 0.000 0.777 196 G HN 0.345 nan 8.290 nan 0.000 0.539 197 I N 0.342 120.840 120.570 -0.119 0.000 2.354 197 I HA 0.618 4.789 4.170 0.000 0.000 0.292 197 I C -0.080 175.997 176.117 -0.067 0.000 0.989 197 I CA -1.517 59.729 61.300 -0.089 0.000 1.188 197 I CB 1.729 39.675 38.000 -0.090 0.000 1.342 197 I HN -0.055 nan 8.210 nan 0.000 0.457 198 S N 5.040 120.719 115.700 -0.035 0.000 2.586 198 S HA 0.636 5.106 4.470 0.000 0.000 0.274 198 S C 1.064 175.667 174.600 0.006 0.000 1.281 198 S CA 0.426 58.616 58.200 -0.017 0.000 1.035 198 S CB 0.491 63.684 63.200 -0.012 0.000 0.962 198 S HN 1.831 nan 8.310 nan 0.000 0.512 199 G N 3.279 112.092 108.800 0.021 0.000 2.195 199 G HA2 -0.193 3.767 3.960 0.000 0.000 0.246 199 G HA3 -0.193 3.767 3.960 0.000 0.000 0.246 199 G C -0.187 174.769 174.900 0.092 0.000 0.984 199 G CA 0.368 45.496 45.100 0.046 0.000 0.633 199 G HN 0.930 nan 8.290 nan 0.000 0.525 200 D N 0.418 120.880 120.400 0.104 0.000 2.487 200 D HA 0.807 5.447 4.640 0.000 0.000 0.262 200 D C 0.491 176.897 176.300 0.176 0.000 1.130 200 D CA 0.155 54.272 54.000 0.196 0.000 1.038 200 D CB 1.356 42.265 40.800 0.182 0.000 1.142 200 D HN 1.091 nan 8.370 nan 0.000 0.575 201 S N -1.695 114.057 115.700 0.086 0.000 2.661 201 S HA 0.273 4.743 4.470 0.000 0.000 0.268 201 S C 0.224 174.442 174.600 -0.637 0.000 1.162 201 S CA -0.767 57.372 58.200 -0.101 0.000 0.817 201 S CB 0.563 63.736 63.200 -0.045 0.000 1.141 201 S HN 0.216 nan 8.310 nan 0.000 0.477 202 L N 0.678 121.490 121.223 -0.684 0.000 2.072 202 L HA 0.414 4.754 4.340 0.000 0.000 0.205 202 L C 1.105 177.604 176.870 -0.619 0.000 1.079 202 L CA 1.674 56.030 54.840 -0.806 0.000 0.752 202 L CB -0.832 40.939 42.059 -0.480 0.000 0.906 202 L HN 0.678 nan 8.230 nan 0.000 0.436 203 R N -2.136 118.167 120.500 -0.328 0.000 2.707 203 R HA 0.415 4.755 4.340 0.000 0.000 0.272 203 R C -1.055 175.332 176.300 0.146 0.000 1.011 203 R CA -0.420 55.666 56.100 -0.023 0.000 0.893 203 R CB 2.055 32.374 30.300 0.032 0.000 1.233 203 R HN -0.099 nan 8.270 nan 0.000 0.464 204 S N 1.626 117.496 115.700 0.283 0.000 2.473 204 S HA 0.341 4.811 4.470 0.000 0.000 0.307 204 S C 0.682 175.325 174.600 0.073 0.000 1.094 204 S CA -0.596 57.712 58.200 0.180 0.000 1.070 204 S CB 1.201 64.475 63.200 0.124 0.000 1.019 204 S HN 0.654 nan 8.310 nan 0.000 0.480 205 M N 3.058 122.698 119.600 0.066 0.000 2.357 205 M HA 0.011 4.491 4.480 0.000 0.000 0.266 205 M C 2.326 178.470 176.300 -0.261 0.000 1.095 205 M CA 0.897 56.212 55.300 0.024 0.000 1.156 205 M CB -0.336 32.405 32.600 0.235 0.000 1.365 205 M HN 0.810 nan 8.290 nan 0.000 0.447 206 S N -0.447 114.961 115.700 -0.488 0.000 2.383 206 S HA -0.113 4.357 4.470 0.000 0.000 0.227 206 S C 0.735 174.951 174.600 -0.640 0.000 1.026 206 S CA 1.253 58.746 58.200 -1.177 0.000 0.981 206 S CB -0.118 62.437 63.200 -1.074 0.000 0.818 206 S HN 0.412 nan 8.310 nan 0.000 0.472 207 D N 1.028 121.233 120.400 -0.324 0.000 2.586 207 D HA 0.399 5.039 4.640 0.000 0.000 0.254 207 D C -2.466 173.760 176.300 -0.124 0.000 1.248 207 D CA -2.160 51.712 54.000 -0.214 0.000 0.843 207 D CB 1.386 42.068 40.800 -0.196 0.000 1.332 207 D HN -0.052 nan 8.370 nan 0.000 0.523 208 P HA -0.107 nan 4.420 nan 0.000 0.217 208 P C 1.161 178.470 177.300 0.015 0.000 1.148 208 P CA 0.973 64.084 63.100 0.019 0.000 0.828 208 P CB 0.260 31.991 31.700 0.050 0.000 0.783 209 A N -0.045 122.768 122.820 -0.011 0.000 2.121 209 A HA -0.164 4.156 4.320 0.000 0.000 0.218 209 A C 2.249 179.775 177.584 -0.097 0.000 1.154 209 A CA 1.284 53.316 52.037 -0.008 0.000 0.679 209 A CB -1.127 17.890 19.000 0.028 0.000 0.795 209 A HN 0.175 nan 8.150 nan 0.000 0.458 210 K N -1.147 119.114 120.400 -0.231 0.000 2.113 210 K HA -0.194 4.126 4.320 0.000 0.000 0.208 210 K C 0.356 176.588 176.600 -0.615 0.000 1.047 210 K CA 1.748 57.756 56.287 -0.466 0.000 0.928 210 K CB -0.266 31.872 32.500 -0.603 0.000 0.716 210 K HN 0.525 nan 8.250 nan 0.000 0.446 211 Y N -0.442 119.862 120.300 0.006 0.000 2.681 211 Y HA 0.320 4.870 4.550 0.000 0.000 0.267 211 Y C 0.910 176.817 175.900 0.012 0.000 1.166 211 Y CA -0.263 57.842 58.100 0.008 0.000 1.209 211 Y CB 0.869 39.326 38.460 -0.005 0.000 1.161 211 Y HN 0.305 nan 8.280 nan 0.000 0.534 212 G N 0.020 108.871 108.800 0.084 0.000 2.136 212 G HA2 -0.243 3.717 3.960 0.000 0.000 0.242 212 G HA3 -0.243 3.717 3.960 0.000 0.000 0.242 212 G C -0.333 174.618 174.900 0.086 0.000 0.989 212 G CA 0.035 45.181 45.100 0.076 0.000 0.682 212 G HN 0.271 nan 8.290 nan 0.000 0.522 213 D N 0.906 121.366 120.400 0.101 0.000 2.229 213 D HA 0.506 5.146 4.640 0.000 0.000 0.249 213 D C -1.943 174.428 176.300 0.119 0.000 1.027 213 D CA -1.318 52.746 54.000 0.107 0.000 0.923 213 D CB 1.497 42.369 40.800 0.120 0.000 1.174 213 D HN 0.122 nan 8.370 nan 0.000 0.443 214 P HA 0.105 nan 4.420 nan 0.000 0.272 214 P C -0.122 177.293 177.300 0.193 0.000 1.223 214 P CA -0.122 63.080 63.100 0.169 0.000 0.784 214 P CB 0.731 32.536 31.700 0.175 0.000 0.923 215 D N -1.316 119.242 120.400 0.264 0.000 2.540 215 D HA 0.092 4.733 4.640 0.000 0.000 0.229 215 D C -0.014 176.581 176.300 0.491 0.000 1.250 215 D CA 0.153 54.347 54.000 0.323 0.000 0.817 215 D CB -0.256 40.741 40.800 0.327 0.000 1.060 215 D HN 0.389 nan 8.370 nan 0.000 0.508 216 H N -0.711 118.518 119.070 0.265 0.000 3.046 216 H HA 0.094 4.650 4.556 -0.000 0.000 0.363 216 H C -0.846 174.593 175.328 0.184 0.000 1.203 216 H CA -0.557 55.590 56.048 0.164 0.000 1.169 216 H CB 1.393 31.048 29.762 -0.178 0.000 1.851 216 H HN -0.179 nan 8.280 nan 0.000 0.546 217 Y N 2.938 123.134 120.300 -0.174 0.000 2.333 217 Y HA -0.226 4.324 4.550 0.000 0.000 0.290 217 Y C 2.462 178.430 175.900 0.112 0.000 1.144 217 Y CA 2.289 60.408 58.100 0.032 0.000 1.228 217 Y CB 0.046 38.493 38.460 -0.022 0.000 0.985 217 Y HN 0.586 nan 8.280 nan 0.000 0.542 218 S N -0.620 115.251 115.700 0.285 0.000 2.442 218 S HA -0.160 4.310 4.470 0.000 0.000 0.236 218 S C 1.468 176.076 174.600 0.013 0.000 1.007 218 S CA 1.218 59.495 58.200 0.130 0.000 0.965 218 S CB -0.386 62.898 63.200 0.139 0.000 0.773 218 S HN 0.541 nan 8.310 nan 0.000 0.504 219 K N 0.555 120.988 120.400 0.054 0.000 2.372 219 K HA 0.240 4.560 4.320 0.000 0.000 0.200 219 K C 0.424 177.045 176.600 0.036 0.000 1.022 219 K CA -0.420 55.899 56.287 0.052 0.000 1.125 219 K CB 0.224 32.791 32.500 0.110 0.000 0.855 219 K HN 0.264 nan 8.250 nan 0.000 0.524 220 R N 1.539 122.001 120.500 -0.062 0.000 2.566 220 R HA -0.117 4.223 4.340 0.000 0.000 0.273 220 R C -0.629 175.662 176.300 -0.015 0.000 0.981 220 R CA 0.228 56.275 56.100 -0.090 0.000 1.091 220 R CB 0.132 30.199 30.300 -0.389 0.000 0.924 220 R HN 0.043 nan 8.270 nan 0.000 0.411 221 Y N 3.167 123.437 120.300 -0.051 0.000 2.359 221 Y HA 0.059 4.609 4.550 0.000 0.000 0.334 221 Y C 0.786 176.649 175.900 -0.062 0.000 1.058 221 Y CA 0.237 58.316 58.100 -0.035 0.000 1.244 221 Y CB 1.204 39.664 38.460 0.000 0.000 1.187 221 Y HN 0.684 nan 8.280 nan 0.000 0.510 222 T N 1.474 115.517 114.554 -0.851 0.000 3.040 222 T HA 0.385 4.735 4.350 0.000 0.000 0.266 222 T C 0.866 175.179 174.700 -0.644 0.000 1.005 222 T CA 0.112 61.867 62.100 -0.576 0.000 0.906 222 T CB -0.280 68.390 68.868 -0.330 0.000 1.082 222 T HN 0.743 nan 8.240 nan 0.000 0.531 223 G N 1.647 109.713 108.800 -1.223 0.000 2.489 223 G HA2 0.383 4.343 3.960 0.000 0.000 0.271 223 G HA3 0.383 4.343 3.960 0.000 0.000 0.271 223 G C 1.003 175.822 174.900 -0.134 0.000 1.427 223 G CA 0.372 45.123 45.100 -0.581 0.000 1.057 223 G HN 0.380 nan 8.290 nan 0.000 0.532 224 T N -2.876 111.727 114.554 0.083 0.000 3.001 224 T HA 0.158 4.508 4.350 0.000 0.000 0.251 224 T C 1.042 175.847 174.700 0.176 0.000 1.040 224 T CA 0.382 62.549 62.100 0.113 0.000 0.985 224 T CB -0.158 68.743 68.868 0.056 0.000 1.011 224 T HN 0.711 nan 8.240 nan 0.000 0.509 225 Q N 1.440 121.393 119.800 0.254 0.000 2.443 225 Q HA 0.278 4.618 4.340 0.000 0.000 0.232 225 Q C -0.172 175.896 176.000 0.114 0.000 1.026 225 Q CA -0.152 55.738 55.803 0.144 0.000 0.924 225 Q CB 0.043 28.835 28.738 0.090 0.000 1.256 225 Q HN 0.141 nan 8.270 nan 0.000 0.519 226 D N 0.377 120.818 120.400 0.068 0.000 2.723 226 D HA -0.262 4.378 4.640 0.000 0.000 0.236 226 D C -1.083 175.243 176.300 0.043 0.000 1.138 226 D CA 1.422 55.466 54.000 0.073 0.000 0.676 226 D CB -1.847 38.984 40.800 0.052 0.000 1.069 226 D HN 0.986 nan 8.370 nan 0.000 0.430 227 N N -1.336 117.393 118.700 0.048 0.000 2.735 227 N HA -0.166 4.574 4.740 0.000 0.000 0.248 227 N C 0.788 176.306 175.510 0.014 0.000 1.083 227 N CA 1.257 54.314 53.050 0.011 0.000 0.703 227 N CB -1.201 37.246 38.487 -0.067 0.000 1.005 227 N HN 0.938 nan 8.380 nan 0.000 0.550 228 G N -1.373 107.485 108.800 0.096 0.000 2.160 228 G HA2 0.079 4.039 3.960 0.000 0.000 0.244 228 G HA3 0.079 4.039 3.960 0.000 0.000 0.244 228 G C 0.771 175.788 174.900 0.194 0.000 1.022 228 G CA 0.494 45.672 45.100 0.130 0.000 0.741 228 G HN 1.554 nan 8.290 nan 0.000 0.508 229 G N -2.060 106.852 108.800 0.188 0.000 2.256 229 G HA2 -0.005 3.955 3.960 0.000 0.000 0.272 229 G HA3 -0.005 3.955 3.960 0.000 0.000 0.272 229 G C 1.669 176.588 174.900 0.031 0.000 1.076 229 G CA 1.399 46.557 45.100 0.096 0.000 0.882 229 G HN 2.182 nan 8.290 nan 0.000 0.497 230 V N -3.335 116.520 119.914 -0.099 0.000 2.490 230 V HA -0.127 3.993 4.120 0.000 0.000 0.250 230 V C 2.061 178.027 176.094 -0.212 0.000 1.061 230 V CA 2.567 64.726 62.300 -0.234 0.000 1.064 230 V CB -0.689 30.772 31.823 -0.603 0.000 0.670 230 V HN 0.558 nan 8.190 nan 0.000 0.461 231 H N -0.384 118.697 119.070 0.018 0.000 2.548 231 H HA 0.357 4.913 4.556 0.000 0.000 0.268 231 H C 1.884 177.240 175.328 0.047 0.000 0.975 231 H CA 1.263 57.345 56.048 0.057 0.000 1.195 231 H CB 0.008 29.800 29.762 0.050 0.000 1.397 231 H HN 0.441 nan 8.280 nan 0.000 0.572 232 I N -0.015 120.621 120.570 0.111 0.000 2.522 232 I HA -0.122 4.048 4.170 0.000 0.000 0.240 232 I C 1.464 177.666 176.117 0.143 0.000 1.078 232 I CA 0.408 61.758 61.300 0.084 0.000 1.422 232 I CB -0.048 37.940 38.000 -0.020 0.000 1.188 232 I HN 0.145 nan 8.210 nan 0.000 0.442 233 N N 1.196 120.004 118.700 0.181 0.000 2.520 233 N HA -0.106 4.634 4.740 0.000 0.000 0.185 233 N C 1.872 177.572 175.510 0.316 0.000 1.068 233 N CA 1.349 54.567 53.050 0.280 0.000 0.911 233 N CB -0.304 38.367 38.487 0.307 0.000 0.961 233 N HN 0.375 nan 8.380 nan 0.000 0.446 234 S N -0.640 115.185 115.700 0.209 0.000 2.469 234 S HA -0.041 4.429 4.470 0.000 0.000 0.238 234 S C 2.060 176.727 174.600 0.112 0.000 0.998 234 S CA 0.927 59.218 58.200 0.152 0.000 0.957 234 S CB -0.714 62.567 63.200 0.134 0.000 0.764 234 S HN 0.323 nan 8.310 nan 0.000 0.514 235 G N 1.947 110.826 108.800 0.132 0.000 2.448 235 G HA2 -0.031 3.929 3.960 0.000 0.000 0.219 235 G HA3 -0.031 3.929 3.960 0.000 0.000 0.219 235 G C 1.298 176.245 174.900 0.079 0.000 1.127 235 G CA 0.825 45.986 45.100 0.102 0.000 0.766 235 G HN 0.603 nan 8.290 nan 0.000 0.552 236 I N 0.758 121.401 120.570 0.123 0.000 2.252 236 I HA -0.116 4.054 4.170 0.000 0.000 0.245 236 I C 2.393 178.477 176.117 -0.056 0.000 1.102 236 I CA 0.532 61.897 61.300 0.109 0.000 1.385 236 I CB -0.142 38.039 38.000 0.302 0.000 1.064 236 I HN 0.047 nan 8.210 nan 0.000 0.414 237 I N 0.823 121.306 120.570 -0.146 0.000 2.286 237 I HA -0.199 3.971 4.170 0.000 0.000 0.245 237 I C 2.203 178.230 176.117 -0.150 0.000 1.104 237 I CA 1.389 62.570 61.300 -0.198 0.000 1.397 237 I CB -1.720 36.160 38.000 -0.201 0.000 1.072 237 I HN 0.276 nan 8.210 nan 0.000 0.417 238 N N 1.365 120.018 118.700 -0.079 0.000 2.104 238 N HA -0.226 4.514 4.740 0.000 0.000 0.190 238 N C 1.850 177.313 175.510 -0.078 0.000 1.024 238 N CA 1.260 54.275 53.050 -0.057 0.000 0.853 238 N CB -0.316 38.181 38.487 0.017 0.000 1.008 238 N HN 0.273 nan 8.380 nan 0.000 0.424 239 K N 1.160 121.505 120.400 -0.092 0.000 2.057 239 K HA 0.070 4.390 4.320 0.000 0.000 0.207 239 K C 1.797 178.294 176.600 -0.171 0.000 1.049 239 K CA 1.231 57.439 56.287 -0.132 0.000 0.931 239 K CB -0.534 31.873 32.500 -0.154 0.000 0.714 239 K HN 0.115 nan 8.250 nan 0.000 0.440 240 A N 0.650 123.324 122.820 -0.244 0.000 1.883 240 A HA -0.115 4.205 4.320 0.000 0.000 0.217 240 A C 2.408 179.794 177.584 -0.330 0.000 1.186 240 A CA 2.237 54.041 52.037 -0.389 0.000 0.624 240 A CB -1.227 17.313 19.000 -0.768 0.000 0.822 240 A HN 0.438 nan 8.150 nan 0.000 0.444 241 A N -1.612 121.023 122.820 -0.308 0.000 1.902 241 A HA -0.121 4.199 4.320 0.000 0.000 0.217 241 A C 2.157 179.566 177.584 -0.292 0.000 1.181 241 A CA 1.742 53.574 52.037 -0.342 0.000 0.623 241 A CB -0.871 17.824 19.000 -0.508 0.000 0.818 241 A HN 0.767 nan 8.150 nan 0.000 0.443 242 Y N 0.523 120.580 120.300 -0.406 0.000 2.128 242 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 242 Y C 1.959 177.536 175.900 -0.539 0.000 1.154 242 Y CA 1.938 59.631 58.100 -0.679 0.000 1.149 242 Y CB -0.349 37.742 38.460 -0.615 0.000 0.976 242 Y HN 0.222 nan 8.280 nan 0.000 0.505 243 L N -0.483 120.491 121.223 -0.415 0.000 2.046 243 L HA -0.239 4.101 4.340 0.000 0.000 0.208 243 L C 2.452 179.118 176.870 -0.340 0.000 1.077 243 L CA 1.488 56.103 54.840 -0.376 0.000 0.747 243 L CB -0.580 41.363 42.059 -0.193 0.000 0.896 243 L HN 0.269 nan 8.230 nan 0.000 0.432 244 I N -0.992 119.421 120.570 -0.261 0.000 2.208 244 I HA -0.354 3.816 4.170 0.000 0.000 0.245 244 I C 2.823 178.820 176.117 -0.199 0.000 1.097 244 I CA 1.569 62.774 61.300 -0.158 0.000 1.363 244 I CB -0.303 37.677 38.000 -0.034 0.000 1.051 244 I HN 0.230 nan 8.210 nan 0.000 0.413 245 S N -0.205 115.316 115.700 -0.299 0.000 2.345 245 S HA -0.146 4.324 4.470 0.000 0.000 0.219 245 S C 1.993 176.383 174.600 -0.349 0.000 1.031 245 S CA 1.137 59.172 58.200 -0.275 0.000 0.984 245 S CB 0.035 63.103 63.200 -0.220 0.000 0.874 245 S HN 0.350 nan 8.310 nan 0.000 0.451 246 Q N 0.177 119.613 119.800 -0.608 0.000 2.339 246 Q HA 0.331 4.671 4.340 0.000 0.000 0.205 246 Q C 1.295 177.053 176.000 -0.403 0.000 0.925 246 Q CA 0.742 56.198 55.803 -0.579 0.000 0.898 246 Q CB -0.137 27.974 28.738 -1.044 0.000 1.013 246 Q HN 0.641 nan 8.270 nan 0.000 0.504 247 G N -0.427 108.137 108.800 -0.394 0.000 2.757 247 G HA2 0.224 4.184 3.960 0.000 0.000 0.638 247 G HA3 0.224 4.184 3.960 0.000 0.000 0.638 247 G C -0.004 174.776 174.900 -0.201 0.000 1.344 247 G CA -0.147 44.810 45.100 -0.237 0.000 0.855 247 G HN 0.766 nan 8.290 nan 0.000 0.537 248 G N -2.625 106.114 108.800 -0.102 0.000 2.361 248 G HA2 0.593 4.553 3.960 0.000 0.000 0.331 248 G HA3 0.593 4.553 3.960 0.000 0.000 0.331 248 G C -0.657 174.244 174.900 0.001 0.000 1.324 248 G CA 0.522 45.597 45.100 -0.041 0.000 0.984 248 G HN 1.783 nan 8.290 nan 0.000 0.586 249 T N 0.571 115.142 114.554 0.029 0.000 2.770 249 T HA 0.606 4.956 4.350 0.000 0.000 0.283 249 T C -0.816 173.950 174.700 0.110 0.000 0.988 249 T CA -0.109 62.023 62.100 0.054 0.000 0.957 249 T CB 1.092 69.973 68.868 0.023 0.000 0.930 249 T HN 0.835 nan 8.240 nan 0.000 0.443 250 H N 2.097 121.176 119.070 0.015 0.000 2.744 250 H HA 0.343 4.899 4.556 0.000 0.000 0.339 250 H C -0.803 174.588 175.328 0.104 0.000 1.004 250 H CA -1.090 54.963 56.048 0.007 0.000 1.257 250 H CB 0.191 29.992 29.762 0.065 0.000 1.552 250 H HN 0.672 nan 8.280 nan 0.000 0.522 251 Y N 3.118 123.238 120.300 -0.300 0.000 3.305 251 Y HA -0.247 4.303 4.550 -0.000 0.000 0.212 251 Y C 1.694 177.543 175.900 -0.085 0.000 1.248 251 Y CA 1.576 59.541 58.100 -0.226 0.000 1.359 251 Y CB -1.608 36.680 38.460 -0.287 0.000 1.407 251 Y HN 1.120 nan 8.280 nan 0.000 0.572 252 G N -2.155 106.663 108.800 0.031 0.000 2.212 252 G HA2 -0.301 3.659 3.960 0.000 0.000 0.266 252 G HA3 -0.301 3.659 3.960 0.000 0.000 0.266 252 G C 0.023 174.956 174.900 0.055 0.000 0.978 252 G CA 0.097 45.221 45.100 0.039 0.000 0.632 252 G HN 0.687 nan 8.290 nan 0.000 0.537 253 V N 1.755 121.720 119.914 0.086 0.000 2.383 253 V HA 0.587 4.707 4.120 0.000 0.000 0.275 253 V C 0.554 176.691 176.094 0.072 0.000 1.036 253 V CA -0.093 62.258 62.300 0.084 0.000 0.889 253 V CB 1.629 33.520 31.823 0.113 0.000 0.985 253 V HN 0.331 nan 8.190 nan 0.000 0.459 254 S N 4.039 119.765 115.700 0.044 0.000 2.525 254 S HA 0.645 5.115 4.470 0.000 0.000 0.278 254 S C -0.294 174.315 174.600 0.015 0.000 1.234 254 S CA -0.550 57.666 58.200 0.026 0.000 1.058 254 S CB 1.603 64.810 63.200 0.012 0.000 0.983 254 S HN 0.482 nan 8.310 nan 0.000 0.495 255 V N 3.563 123.475 119.914 -0.004 0.000 2.487 255 V HA 0.374 4.494 4.120 0.000 0.000 0.298 255 V C -0.246 175.815 176.094 -0.054 0.000 1.028 255 V CA -0.837 61.446 62.300 -0.028 0.000 0.860 255 V CB 1.714 33.509 31.823 -0.047 0.000 0.991 255 V HN 0.690 nan 8.190 nan 0.000 0.427 256 V N 3.393 123.275 119.914 -0.052 0.000 2.498 256 V HA 0.560 4.680 4.120 0.000 0.000 0.279 256 V C 1.065 177.103 176.094 -0.095 0.000 1.048 256 V CA -0.172 62.088 62.300 -0.067 0.000 0.967 256 V CB 1.397 33.188 31.823 -0.052 0.000 0.988 256 V HN 0.981 nan 8.190 nan 0.000 0.473 257 G N 3.279 112.006 108.800 -0.122 0.000 2.403 257 G HA2 0.472 4.432 3.960 0.000 0.000 0.259 257 G HA3 0.472 4.432 3.960 0.000 0.000 0.259 257 G C 0.526 175.352 174.900 -0.124 0.000 1.244 257 G CA -0.396 44.610 45.100 -0.156 0.000 0.849 257 G HN 0.989 nan 8.290 nan 0.000 0.532 258 I N 0.058 120.554 120.570 -0.124 0.000 4.082 258 I HA 0.545 4.715 4.170 0.000 0.000 0.337 258 I C 0.851 176.908 176.117 -0.100 0.000 1.352 258 I CA 0.061 61.290 61.300 -0.117 0.000 1.097 258 I CB -0.082 37.833 38.000 -0.142 0.000 1.048 258 I HN 0.883 nan 8.210 nan 0.000 0.393 259 G N 3.030 111.770 108.800 -0.100 0.000 2.663 259 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 259 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 259 G C 0.402 175.275 174.900 -0.044 0.000 1.288 259 G CA -0.099 44.954 45.100 -0.078 0.000 0.836 259 G HN 0.627 nan 8.290 nan 0.000 0.584 260 R N -0.263 120.211 120.500 -0.043 0.000 2.200 260 R HA 0.100 4.440 4.340 0.000 0.000 0.208 260 R C 1.449 177.770 176.300 0.035 0.000 1.033 260 R CA 1.707 57.798 56.100 -0.015 0.000 1.000 260 R CB -0.137 30.119 30.300 -0.074 0.000 0.906 260 R HN 0.413 nan 8.270 nan 0.000 0.462 261 D N 1.446 121.870 120.400 0.041 0.000 2.084 261 D HA -0.086 4.554 4.640 0.000 0.000 0.196 261 D C 1.553 177.941 176.300 0.146 0.000 0.985 261 D CA 1.525 55.578 54.000 0.089 0.000 0.826 261 D CB 0.066 40.902 40.800 0.061 0.000 0.978 261 D HN 0.248 nan 8.370 nan 0.000 0.456 262 K N -0.097 120.372 120.400 0.115 0.000 2.057 262 K HA -0.129 4.191 4.320 0.000 0.000 0.207 262 K C 2.018 178.746 176.600 0.214 0.000 1.049 262 K CA 0.563 56.945 56.287 0.158 0.000 0.931 262 K CB -0.237 32.253 32.500 -0.017 0.000 0.714 262 K HN 0.066 nan 8.250 nan 0.000 0.440 263 L N 0.944 122.260 121.223 0.154 0.000 2.012 263 L HA -0.132 4.208 4.340 0.000 0.000 0.210 263 L C 2.143 179.190 176.870 0.295 0.000 1.073 263 L CA 2.291 57.247 54.840 0.194 0.000 0.748 263 L CB -1.083 41.011 42.059 0.060 0.000 0.891 263 L HN 0.209 nan 8.230 nan 0.000 0.431 264 G N -0.116 108.846 108.800 0.270 0.000 2.446 264 G HA2 -0.336 3.624 3.960 0.000 0.000 0.217 264 G HA3 -0.336 3.624 3.960 0.000 0.000 0.217 264 G C 1.578 176.865 174.900 0.644 0.000 1.168 264 G CA 1.015 46.401 45.100 0.477 0.000 0.771 264 G HN 0.603 nan 8.290 nan 0.000 0.551 265 K N 0.283 120.980 120.400 0.495 0.000 2.155 265 K HA 0.119 4.439 4.320 0.000 0.000 0.203 265 K C 2.346 179.203 176.600 0.429 0.000 1.052 265 K CA 0.800 57.377 56.287 0.482 0.000 0.948 265 K CB -0.313 32.426 32.500 0.398 0.000 0.728 265 K HN 0.370 nan 8.250 nan 0.000 0.448 266 I N 0.663 121.479 120.570 0.411 0.000 2.252 266 I HA -0.215 3.955 4.170 0.000 0.000 0.245 266 I C 2.027 178.299 176.117 0.258 0.000 1.102 266 I CA 1.231 62.720 61.300 0.315 0.000 1.385 266 I CB -0.234 37.951 38.000 0.309 0.000 1.064 266 I HN -0.001 nan 8.210 nan 0.000 0.414 267 F N -0.306 119.815 119.950 0.285 0.000 2.186 267 F HA -0.248 4.279 4.527 -0.000 0.000 0.299 267 F C 2.441 178.455 175.800 0.357 0.000 1.090 267 F CA 1.557 59.737 58.000 0.300 0.000 1.307 267 F CB -0.810 38.321 39.000 0.218 0.000 1.019 267 F HN 0.025 nan 8.300 nan 0.000 0.489 268 Y N 0.839 121.421 120.300 0.470 0.000 2.145 268 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 268 Y C 2.779 178.708 175.900 0.049 0.000 1.145 268 Y CA 2.018 60.188 58.100 0.116 0.000 1.148 268 Y CB -0.450 37.856 38.460 -0.257 0.000 0.981 268 Y HN -0.082 nan 8.280 nan 0.000 0.507 269 R N 0.172 120.753 120.500 0.135 0.000 2.081 269 R HA -0.172 4.168 4.340 0.000 0.000 0.235 269 R C 2.352 178.628 176.300 -0.041 0.000 1.131 269 R CA 1.357 57.464 56.100 0.013 0.000 0.960 269 R CB -0.593 29.780 30.300 0.123 0.000 0.856 269 R HN 0.437 nan 8.270 nan 0.000 0.436 270 A N 1.192 124.034 122.820 0.038 0.000 1.883 270 A HA -0.194 4.126 4.320 0.000 0.000 0.217 270 A C 2.057 179.629 177.584 -0.021 0.000 1.186 270 A CA 1.482 53.554 52.037 0.057 0.000 0.624 270 A CB -0.728 18.205 19.000 -0.111 0.000 0.822 270 A HN 0.411 nan 8.150 nan 0.000 0.444 271 L N 0.411 121.597 121.223 -0.062 0.000 2.012 271 L HA -0.161 4.179 4.340 0.000 0.000 0.210 271 L C 2.650 179.393 176.870 -0.211 0.000 1.073 271 L CA 3.135 57.913 54.840 -0.104 0.000 0.748 271 L CB -0.831 41.169 42.059 -0.097 0.000 0.891 271 L HN 0.571 nan 8.230 nan 0.000 0.431 272 T N -4.579 109.758 114.554 -0.362 0.000 3.054 272 T HA -0.003 4.347 4.350 0.000 0.000 0.259 272 T C 1.577 176.093 174.700 -0.306 0.000 1.092 272 T CA 0.603 62.477 62.100 -0.377 0.000 1.121 272 T CB -0.059 68.467 68.868 -0.569 0.000 0.912 272 T HN 0.461 nan 8.240 nan 0.000 0.489 273 Q N -0.995 118.579 119.800 -0.377 0.000 2.391 273 Q HA 0.227 4.567 4.340 0.000 0.000 0.243 273 Q C 0.862 176.508 176.000 -0.590 0.000 0.874 273 Q CA 0.539 55.999 55.803 -0.571 0.000 0.950 273 Q CB 0.366 28.504 28.738 -0.999 0.000 1.103 273 Q HN 0.599 nan 8.270 nan 0.000 0.544 274 Y N 0.065 120.317 120.300 -0.080 0.000 2.589 274 Y HA 0.281 4.831 4.550 0.000 0.000 0.271 274 Y C 1.007 176.871 175.900 -0.060 0.000 1.107 274 Y CA -0.423 57.636 58.100 -0.070 0.000 1.273 274 Y CB 0.622 39.033 38.460 -0.082 0.000 1.266 274 Y HN -0.118 nan 8.280 nan 0.000 0.504 275 L N 1.376 122.639 121.223 0.067 0.000 2.452 275 L HA 0.316 4.656 4.340 0.000 0.000 0.267 275 L C 0.652 177.535 176.870 0.022 0.000 1.188 275 L CA -0.004 54.862 54.840 0.043 0.000 0.821 275 L CB 0.744 42.825 42.059 0.036 0.000 1.102 275 L HN 0.164 nan 8.230 nan 0.000 0.470 276 T N -1.835 112.738 114.554 0.031 0.000 2.907 276 T HA 0.425 4.775 4.350 0.000 0.000 0.290 276 T C -2.263 172.457 174.700 0.034 0.000 1.066 276 T CA -1.860 60.254 62.100 0.023 0.000 1.012 276 T CB 1.955 70.836 68.868 0.021 0.000 1.184 276 T HN 0.219 nan 8.240 nan 0.000 0.522 277 P HA 0.007 nan 4.420 nan 0.000 0.217 277 P C 1.107 178.438 177.300 0.051 0.000 1.148 277 P CA 1.103 64.226 63.100 0.039 0.000 0.828 277 P CB 0.008 31.724 31.700 0.027 0.000 0.783 278 T N -1.071 113.508 114.554 0.043 0.000 3.186 278 T HA 0.182 4.532 4.350 0.000 0.000 0.257 278 T C 0.439 175.170 174.700 0.051 0.000 1.029 278 T CA -0.080 62.047 62.100 0.044 0.000 0.916 278 T CB -0.541 68.345 68.868 0.030 0.000 1.041 278 T HN -0.027 nan 8.240 nan 0.000 0.562 279 S N 3.357 119.094 115.700 0.062 0.000 2.558 279 S HA 0.139 4.609 4.470 0.000 0.000 0.288 279 S C 0.582 175.245 174.600 0.105 0.000 1.318 279 S CA -0.353 57.889 58.200 0.070 0.000 1.056 279 S CB 0.235 63.480 63.200 0.074 0.000 0.853 279 S HN 0.756 nan 8.310 nan 0.000 0.505 280 N N 0.822 119.586 118.700 0.105 0.000 2.741 280 N HA 0.340 5.080 4.740 0.000 0.000 0.310 280 N C 0.049 175.727 175.510 0.280 0.000 1.295 280 N CA -0.840 52.305 53.050 0.158 0.000 0.893 280 N CB 0.174 38.701 38.487 0.066 0.000 1.247 280 N HN 0.274 nan 8.380 nan 0.000 0.596 281 F N 0.629 120.603 119.950 0.040 0.000 2.126 281 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 281 F C 3.062 178.809 175.800 -0.088 0.000 1.096 281 F CA 1.191 59.205 58.000 0.022 0.000 1.255 281 F CB -1.272 37.745 39.000 0.029 0.000 0.997 281 F HN 0.643 nan 8.300 nan 0.000 0.479 282 S N -0.420 115.331 115.700 0.084 0.000 2.402 282 S HA -0.204 4.266 4.470 0.000 0.000 0.229 282 S C 1.845 176.388 174.600 -0.095 0.000 1.021 282 S CA 1.244 59.410 58.200 -0.057 0.000 0.974 282 S CB -0.316 62.840 63.200 -0.073 0.000 0.800 282 S HN 0.532 nan 8.310 nan 0.000 0.484 283 Q N 0.010 119.787 119.800 -0.039 0.000 2.172 283 Q HA 0.047 4.387 4.340 0.000 0.000 0.200 283 Q C 2.174 178.108 176.000 -0.111 0.000 0.964 283 Q CA 1.254 57.018 55.803 -0.064 0.000 0.855 283 Q CB -0.318 28.410 28.738 -0.016 0.000 0.918 283 Q HN 0.559 nan 8.270 nan 0.000 0.444 284 L N 0.990 122.161 121.223 -0.087 0.000 2.083 284 L HA -0.185 4.155 4.340 0.000 0.000 0.209 284 L C 2.346 178.958 176.870 -0.429 0.000 1.083 284 L CA 1.723 56.472 54.840 -0.151 0.000 0.752 284 L CB -0.320 41.725 42.059 -0.024 0.000 0.899 284 L HN 0.049 nan 8.230 nan 0.000 0.433 285 R N -0.398 119.726 120.500 -0.627 0.000 2.073 285 R HA -0.178 4.162 4.340 0.000 0.000 0.234 285 R C 2.173 178.133 176.300 -0.566 0.000 1.134 285 R CA 1.503 56.986 56.100 -1.028 0.000 0.952 285 R CB -0.475 29.318 30.300 -0.844 0.000 0.850 285 R HN 0.516 nan 8.270 nan 0.000 0.433 286 A N 0.747 123.354 122.820 -0.355 0.000 1.908 286 A HA -0.131 4.189 4.320 0.000 0.000 0.218 286 A C 2.364 179.764 177.584 -0.307 0.000 1.181 286 A CA 1.792 53.666 52.037 -0.271 0.000 0.627 286 A CB -0.767 18.112 19.000 -0.202 0.000 0.818 286 A HN 0.570 nan 8.150 nan 0.000 0.445 287 A N -0.225 122.421 122.820 -0.290 0.000 1.877 287 A HA 0.167 4.487 4.320 0.000 0.000 0.216 287 A C 2.514 179.934 177.584 -0.274 0.000 1.186 287 A CA 2.144 54.019 52.037 -0.269 0.000 0.620 287 A CB -1.013 17.925 19.000 -0.102 0.000 0.822 287 A HN 1.061 nan 8.150 nan 0.000 0.443 288 A N -0.764 121.859 122.820 -0.328 0.000 1.930 288 A HA 0.061 4.381 4.320 0.000 0.000 0.217 288 A C 2.220 179.702 177.584 -0.169 0.000 1.175 288 A CA 1.632 53.486 52.037 -0.304 0.000 0.627 288 A CB -0.830 17.945 19.000 -0.375 0.000 0.815 288 A HN 0.356 nan 8.150 nan 0.000 0.443 289 V N -0.145 119.653 119.914 -0.195 0.000 2.358 289 V HA -0.263 3.857 4.120 0.000 0.000 0.246 289 V C 2.753 178.772 176.094 -0.125 0.000 1.047 289 V CA 2.360 64.589 62.300 -0.119 0.000 1.035 289 V CB -0.632 31.108 31.823 -0.138 0.000 0.658 289 V HN 0.707 nan 8.190 nan 0.000 0.452 290 Q N 0.405 120.065 119.800 -0.233 0.000 2.079 290 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 290 Q C 2.319 178.214 176.000 -0.175 0.000 0.974 290 Q CA 2.276 57.901 55.803 -0.297 0.000 0.840 290 Q CB -0.439 27.931 28.738 -0.613 0.000 0.898 290 Q HN 0.630 nan 8.270 nan 0.000 0.430 291 S N 0.319 115.963 115.700 -0.094 0.000 2.359 291 S HA -0.168 4.302 4.470 0.000 0.000 0.224 291 S C 1.981 176.632 174.600 0.086 0.000 1.035 291 S CA 1.137 59.399 58.200 0.103 0.000 1.018 291 S CB -0.743 62.539 63.200 0.137 0.000 0.876 291 S HN 0.602 nan 8.310 nan 0.000 0.448 292 A N 1.295 124.177 122.820 0.104 0.000 1.933 292 A HA -0.112 4.208 4.320 0.000 0.000 0.218 292 A C 2.331 180.024 177.584 0.182 0.000 1.175 292 A CA 2.013 54.193 52.037 0.238 0.000 0.628 292 A CB -1.320 17.803 19.000 0.205 0.000 0.814 292 A HN 0.469 nan 8.150 nan 0.000 0.444 293 T N 0.226 114.821 114.554 0.069 0.000 2.708 293 T HA -0.135 4.215 4.350 0.000 0.000 0.266 293 T C 1.560 176.269 174.700 0.015 0.000 1.037 293 T CA 1.643 63.766 62.100 0.037 0.000 1.146 293 T CB -0.456 68.405 68.868 -0.012 0.000 0.865 293 T HN 0.477 nan 8.240 nan 0.000 0.435 294 D N 0.978 121.381 120.400 0.004 0.000 2.123 294 D HA -0.041 4.599 4.640 0.000 0.000 0.196 294 D C 2.093 178.346 176.300 -0.077 0.000 0.992 294 D CA 0.921 54.919 54.000 -0.004 0.000 0.833 294 D CB -0.354 40.479 40.800 0.054 0.000 0.954 294 D HN 0.324 nan 8.370 nan 0.000 0.455 295 L N -1.347 119.784 121.223 -0.154 0.000 2.068 295 L HA -0.090 4.250 4.340 0.000 0.000 0.204 295 L C 1.368 177.871 176.870 -0.612 0.000 1.076 295 L CA 0.904 55.465 54.840 -0.465 0.000 0.753 295 L CB -0.117 41.462 42.059 -0.800 0.000 0.910 295 L HN 0.068 nan 8.230 nan 0.000 0.439 296 Y N -0.719 119.602 120.300 0.035 0.000 2.527 296 Y HA 0.494 5.044 4.550 -0.000 0.000 0.247 296 Y C 0.901 176.812 175.900 0.019 0.000 1.138 296 Y CA -0.187 57.930 58.100 0.027 0.000 1.228 296 Y CB 0.537 39.015 38.460 0.030 0.000 1.252 296 Y HN 0.091 nan 8.280 nan 0.000 0.531 297 G N 0.329 109.189 108.800 0.100 0.000 2.879 297 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 297 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 297 G C 0.649 175.592 174.900 0.071 0.000 1.115 297 G CA -0.013 45.130 45.100 0.071 0.000 0.770 297 G HN 0.140 nan 8.290 nan 0.000 0.601 298 S N -0.139 115.585 115.700 0.040 0.000 2.392 298 S HA -0.176 4.294 4.470 0.000 0.000 0.232 298 S C 2.493 177.109 174.600 0.027 0.000 1.041 298 S CA 3.055 61.271 58.200 0.026 0.000 1.026 298 S CB -0.237 62.971 63.200 0.013 0.000 0.845 298 S HN 2.168 nan 8.310 nan 0.000 0.465 299 T N 0.043 114.615 114.554 0.030 0.000 3.223 299 T HA 0.348 4.698 4.350 0.000 0.000 0.259 299 T C 0.415 175.133 174.700 0.031 0.000 1.015 299 T CA 0.147 62.262 62.100 0.024 0.000 0.908 299 T CB -0.185 68.694 68.868 0.019 0.000 1.054 299 T HN 0.353 nan 8.240 nan 0.000 0.567 300 S N 0.419 116.147 115.700 0.047 0.000 2.614 300 S HA 0.259 4.729 4.470 0.000 0.000 0.265 300 S C 1.247 175.857 174.600 0.016 0.000 1.303 300 S CA -0.608 57.620 58.200 0.046 0.000 1.000 300 S CB 1.542 64.798 63.200 0.094 0.000 0.935 300 S HN 0.283 nan 8.310 nan 0.000 0.551 301 Q N 0.748 120.543 119.800 -0.010 0.000 2.124 301 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 301 Q C 1.617 177.587 176.000 -0.051 0.000 0.977 301 Q CA 2.086 57.870 55.803 -0.032 0.000 0.850 301 Q CB -0.542 28.167 28.738 -0.049 0.000 0.901 301 Q HN 0.864 nan 8.270 nan 0.000 0.429 302 E N -0.747 119.396 120.200 -0.095 0.000 2.058 302 E HA -0.141 4.209 4.350 0.000 0.000 0.194 302 E C 1.982 178.581 176.600 -0.003 0.000 0.997 302 E CA 1.488 57.810 56.400 -0.130 0.000 0.801 302 E CB -0.295 29.168 29.700 -0.394 0.000 0.746 302 E HN 0.185 nan 8.360 nan 0.000 0.450 303 V N 0.744 120.683 119.914 0.041 0.000 2.358 303 V HA -0.260 3.860 4.120 0.000 0.000 0.246 303 V C 2.151 178.267 176.094 0.037 0.000 1.047 303 V CA 1.747 64.079 62.300 0.055 0.000 1.035 303 V CB -0.708 31.149 31.823 0.058 0.000 0.658 303 V HN 0.372 nan 8.190 nan 0.000 0.452 304 A N -0.488 122.345 122.820 0.021 0.000 1.877 304 A HA -0.220 4.100 4.320 0.000 0.000 0.216 304 A C 2.482 180.081 177.584 0.024 0.000 1.186 304 A CA 2.341 54.390 52.037 0.019 0.000 0.620 304 A CB -0.751 18.253 19.000 0.007 0.000 0.822 304 A HN 0.516 nan 8.150 nan 0.000 0.443 305 S N -0.441 115.265 115.700 0.010 0.000 2.382 305 S HA -0.127 4.343 4.470 0.000 0.000 0.228 305 S C 1.877 176.505 174.600 0.047 0.000 1.027 305 S CA 1.368 59.571 58.200 0.006 0.000 0.991 305 S CB -0.478 62.705 63.200 -0.030 0.000 0.823 305 S HN 0.350 nan 8.310 nan 0.000 0.469 306 V N 1.919 121.886 119.914 0.088 0.000 2.295 306 V HA -0.223 3.897 4.120 0.000 0.000 0.246 306 V C 2.285 178.527 176.094 0.246 0.000 1.049 306 V CA 1.725 64.137 62.300 0.188 0.000 1.024 306 V CB -0.565 31.366 31.823 0.179 0.000 0.648 306 V HN 0.425 nan 8.190 nan 0.000 0.447 307 K N -0.682 119.805 120.400 0.144 0.000 2.026 307 K HA -0.211 4.109 4.320 0.000 0.000 0.208 307 K C 2.396 179.077 176.600 0.134 0.000 1.048 307 K CA 1.400 57.765 56.287 0.130 0.000 0.929 307 K CB -0.279 32.257 32.500 0.061 0.000 0.713 307 K HN 0.318 nan 8.250 nan 0.000 0.439 308 Q N 0.270 120.122 119.800 0.086 0.000 2.061 308 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 308 Q C 2.206 178.245 176.000 0.064 0.000 0.984 308 Q CA 1.890 57.732 55.803 0.065 0.000 0.846 308 Q CB -0.440 28.319 28.738 0.035 0.000 0.902 308 Q HN 0.358 nan 8.270 nan 0.000 0.421 309 A N -0.152 122.688 122.820 0.033 0.000 1.883 309 A HA -0.172 4.149 4.320 0.000 0.000 0.217 309 A C 1.985 179.498 177.584 -0.118 0.000 1.186 309 A CA 1.430 53.428 52.037 -0.066 0.000 0.624 309 A CB -0.914 17.996 19.000 -0.150 0.000 0.822 309 A HN 0.311 nan 8.150 nan 0.000 0.444 310 F N 0.540 120.505 119.950 0.024 0.000 2.146 310 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 310 F C 2.130 177.929 175.800 -0.001 0.000 1.096 310 F CA 1.651 59.652 58.000 0.002 0.000 1.275 310 F CB -0.339 38.650 39.000 -0.019 0.000 1.008 310 F HN 0.197 nan 8.300 nan 0.000 0.480 311 D N 0.135 120.635 120.400 0.165 0.000 2.149 311 D HA -0.176 4.464 4.640 0.000 0.000 0.198 311 D C 2.348 178.716 176.300 0.113 0.000 0.990 311 D CA 1.400 55.467 54.000 0.111 0.000 0.839 311 D CB -0.642 40.215 40.800 0.095 0.000 0.948 311 D HN 0.236 nan 8.370 nan 0.000 0.460 312 A N 0.585 123.480 122.820 0.124 0.000 1.978 312 A HA -0.151 4.169 4.320 0.000 0.000 0.220 312 A C 2.220 179.976 177.584 0.287 0.000 1.170 312 A CA 1.895 54.059 52.037 0.212 0.000 0.636 312 A CB -0.505 18.633 19.000 0.229 0.000 0.810 312 A HN 0.267 nan 8.150 nan 0.000 0.448 313 V N -4.189 115.794 119.914 0.114 0.000 3.596 313 V HA 0.553 4.673 4.120 0.000 0.000 0.289 313 V C 1.248 177.045 176.094 -0.495 0.000 1.336 313 V CA 0.618 62.887 62.300 -0.053 0.000 1.137 313 V CB -0.795 31.033 31.823 0.009 0.000 0.966 313 V HN 1.508 nan 8.190 nan 0.000 0.428 314 G N 0.197 108.791 108.800 -0.344 0.000 2.143 314 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 314 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 314 G C 0.029 174.848 174.900 -0.134 0.000 0.981 314 G CA 0.043 44.965 45.100 -0.297 0.000 0.665 314 G HN 0.875 nan 8.290 nan 0.000 0.528 315 V N 1.120 120.996 119.914 -0.064 0.000 2.353 315 V HA 0.563 4.683 4.120 0.000 0.000 0.264 315 V C 0.813 176.887 176.094 -0.033 0.000 1.049 315 V CA 0.520 62.771 62.300 -0.081 0.000 0.896 315 V CB 0.426 32.350 31.823 0.168 0.000 1.025 315 V HN 0.735 nan 8.190 nan 0.000 0.475 316 K N 0.000 120.332 120.400 -0.113 0.000 2.780 316 K HA 0.000 4.320 4.320 0.000 0.000 0.191 316 K CA 0.000 56.247 56.287 -0.066 0.000 0.838 316 K CB 0.000 32.457 32.500 -0.071 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543