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 1yqq_1_A DATA FIRST_RESID 5 DATA SEQUENCE QFSHNPLFCI DIIKTYKPDF TPRVAFILGS GLGALADQIE NAVAISYEKL DATA SEQUENCE PGFPVSTVHG HAGELVLGHL QGVPVVCMKG RGHFYEGRGM TIMTDAIRTF DATA SEQUENCE KLLGCELLFC TNAAGSLRPE VGAGSLVALK DHINTMPGTP MVGLNDDRFG DATA SEQUENCE ERFFSLANAY DAEYRALLQK VAKEEGFPLT EGVFVSYPGP NFETAAEIRM DATA SEQUENCE MQIIGGDVVG MSVVPEVISA RHCDLKVVAV SAITNMAEGL SDVKLSHAQT DATA SEQUENCE LAAAELSKQN FINLICGFLR KIA 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.582 176.000 -0.696 0.000 1.003 5 Q CA 0.000 55.460 55.803 -0.571 0.000 1.022 5 Q CB 0.000 28.613 28.738 -0.208 0.000 1.108 6 F N 0.614 120.562 119.950 -0.003 0.000 2.497 6 F HA 0.536 5.063 4.527 -0.001 0.000 0.331 6 F C 1.006 176.730 175.800 -0.126 0.000 1.060 6 F CA -0.925 57.031 58.000 -0.074 0.000 0.989 6 F CB 1.747 40.678 39.000 -0.116 0.000 1.245 6 F HN 0.438 nan 8.300 nan 0.000 0.486 7 S N 0.377 116.109 115.700 0.053 0.000 2.531 7 S HA 0.106 4.576 4.470 -0.000 0.000 0.279 7 S C 0.325 174.798 174.600 -0.212 0.000 1.305 7 S CA -0.337 57.843 58.200 -0.033 0.000 1.058 7 S CB -0.016 63.159 63.200 -0.042 0.000 0.899 7 S HN 0.623 nan 8.310 nan 0.000 0.493 8 H N 4.167 123.151 119.070 -0.143 0.000 2.594 8 H HA 0.176 4.732 4.556 -0.000 0.000 0.279 8 H C 1.004 175.891 175.328 -0.735 0.000 1.042 8 H CA -0.193 55.594 56.048 -0.436 0.000 1.177 8 H CB 0.306 29.680 29.762 -0.648 0.000 1.524 8 H HN 0.580 nan 8.280 nan 0.000 0.537 9 N N 1.419 119.978 118.700 -0.236 0.000 2.094 9 N HA -0.121 4.619 4.740 -0.000 0.000 0.191 9 N C -0.962 174.544 175.510 -0.007 0.000 1.023 9 N CA 1.074 54.121 53.050 -0.004 0.000 0.857 9 N CB -1.176 37.361 38.487 0.082 0.000 1.013 9 N HN 0.376 nan 8.380 nan 0.000 0.426 10 P HA -0.031 nan 4.420 nan 0.000 0.217 10 P C 1.467 178.804 177.300 0.060 0.000 1.150 10 P CA 0.638 63.744 63.100 0.010 0.000 0.832 10 P CB 0.085 31.767 31.700 -0.030 0.000 0.787 11 L N -1.986 119.230 121.223 -0.012 0.000 2.083 11 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 11 L C 2.307 179.241 176.870 0.108 0.000 1.083 11 L CA 1.810 56.659 54.840 0.014 0.000 0.752 11 L CB -1.547 40.487 42.059 -0.042 0.000 0.899 11 L HN -0.036 nan 8.230 nan 0.000 0.433 12 F N -2.106 117.923 119.950 0.132 0.000 2.186 12 F HA -0.240 4.286 4.527 -0.000 0.000 0.299 12 F C 2.563 178.424 175.800 0.102 0.000 1.090 12 F CA 0.512 58.576 58.000 0.106 0.000 1.307 12 F CB -0.708 38.352 39.000 0.099 0.000 1.019 12 F HN 0.104 nan 8.300 nan 0.000 0.489 13 C N 0.206 119.679 119.300 0.289 0.000 2.440 13 C HA -0.144 4.316 4.460 -0.000 0.000 0.278 13 C C 2.740 177.838 174.990 0.180 0.000 1.295 13 C CA 0.080 59.224 59.018 0.210 0.000 1.738 13 C CB -0.927 26.941 27.740 0.213 0.000 1.987 13 C HN 0.370 nan 8.230 nan 0.000 0.492 14 I N 1.511 122.186 120.570 0.174 0.000 2.091 14 I HA -0.189 3.980 4.170 -0.000 0.000 0.239 14 I C 2.198 178.407 176.117 0.153 0.000 1.061 14 I CA 1.925 63.319 61.300 0.157 0.000 1.317 14 I CB -1.538 36.543 38.000 0.135 0.000 1.031 14 I HN 0.339 nan 8.210 nan 0.000 0.401 15 D N 0.553 121.049 120.400 0.160 0.000 2.144 15 D HA -0.132 4.507 4.640 -0.000 0.000 0.199 15 D C 2.356 178.741 176.300 0.141 0.000 0.984 15 D CA 1.062 55.147 54.000 0.142 0.000 0.834 15 D CB -0.145 40.744 40.800 0.149 0.000 0.955 15 D HN 0.347 nan 8.370 nan 0.000 0.465 16 I N 0.502 121.170 120.570 0.164 0.000 2.286 16 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 16 I C 2.279 178.536 176.117 0.235 0.000 1.115 16 I CA 0.653 62.063 61.300 0.184 0.000 1.392 16 I CB -0.056 38.043 38.000 0.165 0.000 1.065 16 I HN -0.047 nan 8.210 nan 0.000 0.418 17 I N 0.510 121.192 120.570 0.186 0.000 2.394 17 I HA -0.250 3.920 4.170 -0.000 0.000 0.251 17 I C 2.354 178.580 176.117 0.183 0.000 1.136 17 I CA 1.215 62.627 61.300 0.187 0.000 1.425 17 I CB -0.294 37.799 38.000 0.156 0.000 1.079 17 I HN 0.124 nan 8.210 nan 0.000 0.425 18 K N 0.084 120.573 120.400 0.149 0.000 2.152 18 K HA -0.144 4.175 4.320 -0.000 0.000 0.206 18 K C 2.059 178.704 176.600 0.074 0.000 1.048 18 K CA 1.595 57.951 56.287 0.115 0.000 0.933 18 K CB -0.259 32.298 32.500 0.095 0.000 0.721 18 K HN 0.306 nan 8.250 nan 0.000 0.447 19 T N 0.126 114.714 114.554 0.057 0.000 2.777 19 T HA -0.120 4.230 4.350 -0.000 0.000 0.266 19 T C 1.367 175.967 174.700 -0.168 0.000 1.040 19 T CA 1.296 63.346 62.100 -0.083 0.000 1.141 19 T CB -0.177 68.592 68.868 -0.166 0.000 0.868 19 T HN 0.236 nan 8.240 nan 0.000 0.444 20 Y N 0.371 120.667 120.300 -0.007 0.000 2.490 20 Y HA 0.351 4.901 4.550 -0.000 0.000 0.285 20 Y C 1.088 176.956 175.900 -0.053 0.000 1.117 20 Y CA 0.215 58.297 58.100 -0.030 0.000 1.262 20 Y CB 0.435 38.871 38.460 -0.040 0.000 1.043 20 Y HN -0.072 nan 8.280 nan 0.000 0.553 21 K N 1.099 121.554 120.400 0.092 0.000 2.950 21 K HA 0.260 4.580 4.320 -0.000 0.000 0.199 21 K C -3.155 173.490 176.600 0.074 0.000 1.144 21 K CA -2.176 54.108 56.287 -0.006 0.000 0.983 21 K CB 0.685 33.092 32.500 -0.156 0.000 1.187 21 K HN -0.188 nan 8.250 nan 0.000 0.595 22 P HA 0.139 nan 4.420 nan 0.000 0.272 22 P C -0.852 176.539 177.300 0.151 0.000 1.223 22 P CA 0.244 63.404 63.100 0.100 0.000 0.784 22 P CB 0.525 32.260 31.700 0.057 0.000 0.923 23 D N -0.553 119.934 120.400 0.144 0.000 2.697 23 D HA -0.240 4.400 4.640 -0.000 0.000 0.235 23 D C -0.749 175.694 176.300 0.238 0.000 1.167 23 D CA 1.166 55.255 54.000 0.149 0.000 0.656 23 D CB -1.416 39.452 40.800 0.114 0.000 1.025 23 D HN 0.360 nan 8.370 nan 0.000 0.419 24 F N 0.534 120.518 119.950 0.058 0.000 2.536 24 F HA 0.316 4.843 4.527 -0.000 0.000 0.322 24 F C -0.513 175.315 175.800 0.047 0.000 1.144 24 F CA -0.403 57.630 58.000 0.053 0.000 0.924 24 F CB 1.780 40.807 39.000 0.045 0.000 1.181 24 F HN -0.240 nan 8.300 nan 0.000 0.438 25 T N 7.628 121.909 114.554 -0.454 0.000 3.060 25 T HA 0.319 4.669 4.350 -0.000 0.000 0.367 25 T C -2.737 171.634 174.700 -0.548 0.000 1.229 25 T CA -1.187 60.710 62.100 -0.338 0.000 1.104 25 T CB 0.803 69.585 68.868 -0.145 0.000 1.083 25 T HN 0.324 nan 8.240 nan 0.000 0.524 26 P HA 0.284 nan 4.420 nan 0.000 0.271 26 P C 0.373 177.558 177.300 -0.191 0.000 1.218 26 P CA -0.422 62.412 63.100 -0.443 0.000 0.780 26 P CB 1.652 33.255 31.700 -0.163 0.000 0.901 27 R N 0.878 121.297 120.500 -0.134 0.000 2.195 27 R HA 0.202 4.542 4.340 -0.000 0.000 0.197 27 R C 0.040 176.303 176.300 -0.062 0.000 0.990 27 R CA 0.453 56.511 56.100 -0.071 0.000 1.048 27 R CB 0.405 30.679 30.300 -0.044 0.000 0.997 27 R HN 0.330 nan 8.270 nan 0.000 0.502 28 V N 1.191 121.073 119.914 -0.053 0.000 2.495 28 V HA 0.516 4.636 4.120 -0.000 0.000 0.298 28 V C -0.552 175.434 176.094 -0.180 0.000 1.031 28 V CA -0.979 61.251 62.300 -0.117 0.000 0.871 28 V CB 1.589 33.387 31.823 -0.042 0.000 0.988 28 V HN 0.153 nan 8.190 nan 0.000 0.432 29 A N 4.860 127.446 122.820 -0.390 0.000 2.288 29 A HA 0.878 5.197 4.320 -0.000 0.000 0.320 29 A C -1.055 176.176 177.584 -0.589 0.000 1.217 29 A CA -0.265 51.397 52.037 -0.626 0.000 0.840 29 A CB 0.362 18.616 19.000 -1.245 0.000 1.179 29 A HN 0.601 nan 8.150 nan 0.000 0.504 30 F N 1.318 121.089 119.950 -0.299 0.000 2.458 30 F HA 0.605 5.131 4.527 -0.001 0.000 0.330 30 F C 0.256 176.029 175.800 -0.044 0.000 1.082 30 F CA -0.530 57.392 58.000 -0.131 0.000 0.995 30 F CB 1.965 40.879 39.000 -0.144 0.000 1.170 30 F HN 0.343 nan 8.300 nan 0.000 0.478 31 I N 4.473 125.170 120.570 0.211 0.000 2.420 31 I HA 0.260 4.430 4.170 -0.000 0.000 0.282 31 I C -1.101 175.110 176.117 0.156 0.000 1.019 31 I CA -0.403 61.019 61.300 0.202 0.000 1.130 31 I CB 1.113 39.218 38.000 0.175 0.000 1.262 31 I HN 0.299 nan 8.210 nan 0.000 0.454 32 L N 6.198 127.482 121.223 0.102 0.000 2.261 32 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 32 L C 1.152 178.003 176.870 -0.031 0.000 1.059 32 L CA -0.287 54.547 54.840 -0.011 0.000 0.816 32 L CB 0.779 42.791 42.059 -0.079 0.000 1.191 32 L HN 0.630 nan 8.230 nan 0.000 0.431 33 G N 2.245 111.042 108.800 -0.005 0.000 2.468 33 G HA2 0.090 4.050 3.960 -0.000 0.000 0.264 33 G HA3 0.090 4.050 3.960 -0.000 0.000 0.264 33 G C -0.030 174.790 174.900 -0.134 0.000 1.460 33 G CA -0.537 44.580 45.100 0.028 0.000 1.060 33 G HN 0.585 nan 8.290 nan 0.000 0.543 34 S N -0.381 115.330 115.700 0.019 0.000 2.515 34 S HA 0.392 4.862 4.470 -0.000 0.000 0.285 34 S C 1.358 175.956 174.600 -0.002 0.000 1.265 34 S CA 0.684 58.905 58.200 0.035 0.000 1.079 34 S CB 0.536 63.879 63.200 0.238 0.000 0.877 34 S HN 1.896 nan 8.310 nan 0.000 0.493 35 G N 2.519 111.294 108.800 -0.042 0.000 2.336 35 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.233 35 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.233 35 G C 0.536 175.393 174.900 -0.072 0.000 1.053 35 G CA 0.078 45.153 45.100 -0.043 0.000 0.625 35 G HN 0.617 nan 8.290 nan 0.000 0.511 36 L N 2.286 123.446 121.223 -0.106 0.000 2.693 36 L HA 0.293 4.633 4.340 -0.000 0.000 0.242 36 L C 2.654 179.422 176.870 -0.170 0.000 1.157 36 L CA 0.545 55.281 54.840 -0.173 0.000 0.929 36 L CB -0.464 41.423 42.059 -0.287 0.000 1.103 36 L HN 0.364 nan 8.230 nan 0.000 0.430 37 G N 0.284 109.009 108.800 -0.126 0.000 2.418 37 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 37 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 37 G C 1.806 176.635 174.900 -0.118 0.000 1.158 37 G CA 0.760 45.791 45.100 -0.116 0.000 0.771 37 G HN 0.481 nan 8.290 nan 0.000 0.545 38 A N 0.473 123.230 122.820 -0.105 0.000 2.023 38 A HA -0.156 4.164 4.320 -0.000 0.000 0.223 38 A C 2.326 179.841 177.584 -0.116 0.000 1.180 38 A CA 1.970 53.950 52.037 -0.095 0.000 0.659 38 A CB -0.420 18.534 19.000 -0.078 0.000 0.817 38 A HN 0.533 nan 8.150 nan 0.000 0.466 39 L N -0.468 120.659 121.223 -0.160 0.000 2.046 39 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 39 L C 2.617 179.372 176.870 -0.191 0.000 1.077 39 L CA 2.195 56.917 54.840 -0.197 0.000 0.747 39 L CB -0.905 40.977 42.059 -0.294 0.000 0.896 39 L HN 0.337 nan 8.230 nan 0.000 0.432 40 A N -1.010 121.702 122.820 -0.179 0.000 2.131 40 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 40 A C 1.884 179.402 177.584 -0.110 0.000 1.158 40 A CA 1.706 53.653 52.037 -0.150 0.000 0.665 40 A CB -0.769 18.158 19.000 -0.121 0.000 0.795 40 A HN 0.572 nan 8.150 nan 0.000 0.460 41 D N -0.454 119.888 120.400 -0.097 0.000 2.219 41 D HA -0.104 4.536 4.640 -0.000 0.000 0.205 41 D C 1.609 177.872 176.300 -0.063 0.000 0.970 41 D CA 1.093 55.050 54.000 -0.072 0.000 0.851 41 D CB -0.161 40.601 40.800 -0.064 0.000 0.943 41 D HN 0.634 nan 8.370 nan 0.000 0.488 42 Q N -0.069 119.687 119.800 -0.073 0.000 2.320 42 Q HA 0.192 4.532 4.340 -0.000 0.000 0.201 42 Q C 0.322 176.292 176.000 -0.048 0.000 0.910 42 Q CA -0.189 55.580 55.803 -0.057 0.000 0.946 42 Q CB 0.725 29.427 28.738 -0.060 0.000 1.062 42 Q HN 0.267 nan 8.270 nan 0.000 0.503 43 I N 1.714 122.249 120.570 -0.058 0.000 2.618 43 I HA -0.050 4.119 4.170 -0.000 0.000 0.284 43 I C 0.459 176.576 176.117 -0.001 0.000 1.146 43 I CA 0.202 61.481 61.300 -0.035 0.000 1.425 43 I CB 0.637 38.604 38.000 -0.055 0.000 1.383 43 I HN 0.052 nan 8.210 nan 0.000 0.562 44 E N 5.809 126.037 120.200 0.047 0.000 2.217 44 E HA 0.097 4.447 4.350 -0.000 0.000 0.279 44 E C -0.305 176.341 176.600 0.077 0.000 1.068 44 E CA 0.104 56.544 56.400 0.066 0.000 0.882 44 E CB 0.149 29.911 29.700 0.103 0.000 1.039 44 E HN 0.551 nan 8.360 nan 0.000 0.418 45 N N 1.623 120.343 118.700 0.033 0.000 2.780 45 N HA -0.212 4.527 4.740 -0.000 0.000 0.248 45 N C -0.930 174.565 175.510 -0.026 0.000 1.102 45 N CA 0.230 53.290 53.050 0.017 0.000 0.697 45 N CB -0.829 37.691 38.487 0.056 0.000 1.028 45 N HN 0.511 nan 8.380 nan 0.000 0.554 46 A N 0.171 122.971 122.820 -0.033 0.000 2.545 46 A HA 0.363 4.682 4.320 -0.000 0.000 0.253 46 A C 0.494 178.036 177.584 -0.069 0.000 1.074 46 A CA 0.367 52.368 52.037 -0.060 0.000 0.760 46 A CB 0.427 19.396 19.000 -0.052 0.000 1.005 46 A HN 0.172 nan 8.150 nan 0.000 0.506 47 V N 2.788 122.642 119.914 -0.099 0.000 2.444 47 V HA 0.595 4.715 4.120 -0.000 0.000 0.294 47 V C 0.465 176.501 176.094 -0.097 0.000 1.022 47 V CA -0.153 62.098 62.300 -0.081 0.000 0.850 47 V CB 1.383 33.155 31.823 -0.084 0.000 0.992 47 V HN 1.151 nan 8.190 nan 0.000 0.426 48 A N 6.729 129.492 122.820 -0.095 0.000 2.276 48 A HA 0.881 5.201 4.320 -0.000 0.000 0.316 48 A C -0.620 176.844 177.584 -0.200 0.000 1.229 48 A CA -0.423 51.536 52.037 -0.130 0.000 0.851 48 A CB 0.432 19.364 19.000 -0.113 0.000 1.165 48 A HN 0.785 nan 8.150 nan 0.000 0.513 49 I N 2.213 122.634 120.570 -0.249 0.000 2.410 49 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 49 I C 0.639 176.588 176.117 -0.280 0.000 1.009 49 I CA -0.453 60.625 61.300 -0.369 0.000 1.111 49 I CB 1.912 39.642 38.000 -0.449 0.000 1.262 49 I HN 0.630 nan 8.210 nan 0.000 0.443 50 S N 4.291 119.842 115.700 -0.248 0.000 2.560 50 S HA 0.056 4.526 4.470 -0.000 0.000 0.284 50 S C 1.034 175.579 174.600 -0.092 0.000 1.327 50 S CA 0.076 58.161 58.200 -0.193 0.000 1.055 50 S CB 0.371 63.494 63.200 -0.128 0.000 0.868 50 S HN 0.427 nan 8.310 nan 0.000 0.506 51 Y N 2.306 122.542 120.300 -0.106 0.000 2.403 51 Y HA -0.039 4.511 4.550 -0.001 0.000 0.291 51 Y C 2.166 178.041 175.900 -0.042 0.000 1.143 51 Y CA 0.957 59.007 58.100 -0.083 0.000 1.257 51 Y CB -0.750 37.751 38.460 0.069 0.000 0.984 51 Y HN 0.764 nan 8.280 nan 0.000 0.550 52 E N -0.043 120.219 120.200 0.103 0.000 2.409 52 E HA -0.154 4.195 4.350 -0.000 0.000 0.198 52 E C 1.403 178.021 176.600 0.030 0.000 1.024 52 E CA 0.781 57.218 56.400 0.063 0.000 0.861 52 E CB -0.100 29.621 29.700 0.034 0.000 0.788 52 E HN 0.451 nan 8.360 nan 0.000 0.521 53 K N 0.159 120.554 120.400 -0.008 0.000 2.358 53 K HA 0.189 4.509 4.320 -0.000 0.000 0.197 53 K C -0.067 176.521 176.600 -0.019 0.000 1.025 53 K CA 0.037 56.310 56.287 -0.025 0.000 1.104 53 K CB 0.642 33.089 32.500 -0.088 0.000 0.855 53 K HN -0.016 nan 8.250 nan 0.000 0.531 54 L N 3.248 124.460 121.223 -0.019 0.000 2.324 54 L HA 0.331 4.671 4.340 -0.000 0.000 0.274 54 L C -2.426 174.525 176.870 0.135 0.000 1.012 54 L CA -2.328 52.508 54.840 -0.008 0.000 0.859 54 L CB 1.147 43.019 42.059 -0.311 0.000 1.224 54 L HN -0.173 nan 8.230 nan 0.000 0.429 55 P HA -0.007 nan 4.420 nan 0.000 0.262 55 P C 0.945 178.361 177.300 0.194 0.000 1.182 55 P CA 0.990 64.201 63.100 0.184 0.000 0.761 55 P CB 1.078 32.931 31.700 0.254 0.000 0.795 56 G N 2.135 111.005 108.800 0.117 0.000 2.241 56 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.244 56 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.244 56 G C -0.005 174.855 174.900 -0.067 0.000 0.998 56 G CA -0.452 44.657 45.100 0.014 0.000 0.621 56 G HN 0.426 nan 8.290 nan 0.000 0.519 57 F N 1.924 121.770 119.950 -0.173 0.000 2.459 57 F HA 0.482 5.008 4.527 -0.000 0.000 0.346 57 F C -1.447 174.175 175.800 -0.298 0.000 1.128 57 F CA -1.561 56.232 58.000 -0.344 0.000 1.268 57 F CB 0.902 39.636 39.000 -0.444 0.000 1.161 57 F HN -0.185 nan 8.300 nan 0.000 0.583 58 P HA -0.018 nan 4.420 nan 0.000 0.238 58 P C -0.525 176.867 177.300 0.153 0.000 1.679 58 P CA 0.119 63.155 63.100 -0.107 0.000 1.080 58 P CB -0.409 31.195 31.700 -0.161 0.000 1.961 59 V N 1.667 121.695 119.914 0.190 0.000 2.539 59 V HA -0.128 3.992 4.120 -0.000 0.000 0.294 59 V C 1.320 177.540 176.094 0.210 0.000 0.994 59 V CA 0.751 63.208 62.300 0.261 0.000 1.169 59 V CB -0.457 31.452 31.823 0.144 0.000 0.898 59 V HN 0.415 nan 8.190 nan 0.000 0.471 60 S N 4.413 120.273 115.700 0.266 0.000 2.559 60 S HA 0.114 4.584 4.470 -0.000 0.000 0.282 60 S C 1.073 175.739 174.600 0.110 0.000 1.336 60 S CA 0.461 58.783 58.200 0.202 0.000 1.037 60 S CB 0.577 63.910 63.200 0.221 0.000 0.853 60 S HN 1.163 nan 8.310 nan 0.000 0.523 61 T N -0.010 114.596 114.554 0.087 0.000 3.412 61 T HA 0.313 4.663 4.350 -0.000 0.000 0.305 61 T C -0.542 174.161 174.700 0.006 0.000 0.892 61 T CA -0.331 61.786 62.100 0.029 0.000 0.936 61 T CB -0.336 68.546 68.868 0.023 0.000 1.202 61 T HN 0.335 nan 8.240 nan 0.000 0.621 62 V N 2.409 122.358 119.914 0.059 0.000 2.604 62 V HA 0.506 4.626 4.120 -0.000 0.000 0.305 62 V C -0.448 175.780 176.094 0.222 0.000 1.043 62 V CA -1.081 61.251 62.300 0.053 0.000 0.888 62 V CB 1.468 33.278 31.823 -0.022 0.000 0.995 62 V HN 0.423 nan 8.190 nan 0.000 0.429 63 H N 2.563 121.734 119.070 0.168 0.000 2.928 63 H HA 0.380 4.936 4.556 -0.001 0.000 0.338 63 H C 1.268 176.890 175.328 0.490 0.000 1.047 63 H CA 1.423 57.643 56.048 0.285 0.000 1.435 63 H CB 1.026 30.958 29.762 0.283 0.000 1.428 63 H HN 1.016 nan 8.280 nan 0.000 0.590 64 G N 3.316 112.390 108.800 0.458 0.000 2.268 64 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.240 64 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.240 64 G C -0.164 174.810 174.900 0.124 0.000 1.010 64 G CA 0.166 45.428 45.100 0.269 0.000 0.618 64 G HN 0.731 nan 8.290 nan 0.000 0.516 65 H N 0.396 119.605 119.070 0.231 0.000 2.504 65 H HA 0.742 5.298 4.556 -0.001 0.000 0.322 65 H C 1.085 176.488 175.328 0.125 0.000 1.055 65 H CA 0.497 56.661 56.048 0.194 0.000 1.231 65 H CB 1.686 31.601 29.762 0.256 0.000 1.417 65 H HN 0.337 nan 8.280 nan 0.000 0.472 66 A N 3.045 125.918 122.820 0.088 0.000 1.831 66 A HA 0.337 4.656 4.320 -0.000 0.000 0.213 66 A C 1.627 179.158 177.584 -0.087 0.000 1.223 66 A CA 0.971 53.001 52.037 -0.013 0.000 0.604 66 A CB -0.631 18.312 19.000 -0.095 0.000 0.878 66 A HN 1.055 nan 8.150 nan 0.000 0.450 67 G N -0.961 107.649 108.800 -0.317 0.000 2.186 67 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.130 67 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.130 67 G C -0.368 173.791 174.900 -1.235 0.000 1.031 67 G CA 0.204 44.911 45.100 -0.655 0.000 0.697 67 G HN 0.567 nan 8.290 nan 0.000 0.494 68 E N -0.860 118.611 120.200 -1.215 0.000 2.288 68 E HA 0.684 5.034 4.350 -0.000 0.000 0.268 68 E C -1.151 175.165 176.600 -0.474 0.000 0.885 68 E CA -1.076 54.904 56.400 -0.700 0.000 0.767 68 E CB 2.374 31.876 29.700 -0.330 0.000 1.220 68 E HN 0.187 nan 8.360 nan 0.000 0.427 69 L N 3.324 124.448 121.223 -0.165 0.000 2.349 69 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 69 L C -1.587 175.272 176.870 -0.018 0.000 0.996 69 L CA -0.659 54.232 54.840 0.085 0.000 0.825 69 L CB 1.638 43.730 42.059 0.055 0.000 1.243 69 L HN 0.265 nan 8.230 nan 0.000 0.412 70 V N 6.247 126.170 119.914 0.016 0.000 2.417 70 V HA 0.516 4.636 4.120 -0.000 0.000 0.291 70 V C -0.431 175.653 176.094 -0.017 0.000 1.024 70 V CA -0.513 61.766 62.300 -0.035 0.000 0.861 70 V CB 1.486 33.277 31.823 -0.053 0.000 0.985 70 V HN 0.545 nan 8.190 nan 0.000 0.436 71 L N 4.529 125.702 121.223 -0.083 0.000 2.329 71 L HA 1.046 5.385 4.340 -0.000 0.000 0.279 71 L C 0.650 177.346 176.870 -0.290 0.000 1.014 71 L CA 0.388 55.139 54.840 -0.149 0.000 0.814 71 L CB 1.595 43.504 42.059 -0.250 0.000 1.257 71 L HN 0.877 nan 8.230 nan 0.000 0.424 72 G N 0.155 108.820 108.800 -0.225 0.000 2.452 72 G HA2 0.222 4.181 3.960 -0.000 0.000 0.224 72 G HA3 0.222 4.181 3.960 -0.000 0.000 0.224 72 G C -1.554 173.309 174.900 -0.063 0.000 1.208 72 G CA -0.642 44.349 45.100 -0.183 0.000 0.946 72 G HN 0.470 nan 8.290 nan 0.000 0.481 73 H N -0.688 118.461 119.070 0.132 0.000 2.572 73 H HA 0.746 5.302 4.556 -0.001 0.000 0.359 73 H C -1.280 174.081 175.328 0.054 0.000 1.134 73 H CA -0.368 55.758 56.048 0.130 0.000 1.187 73 H CB 2.341 32.173 29.762 0.118 0.000 1.597 73 H HN 0.381 nan 8.280 nan 0.000 0.524 74 L N 2.703 124.018 121.223 0.153 0.000 2.436 74 L HA 0.157 4.497 4.340 -0.000 0.000 0.268 74 L C -0.240 176.679 176.870 0.082 0.000 0.974 74 L CA -0.393 54.484 54.840 0.061 0.000 0.826 74 L CB 1.666 43.705 42.059 -0.033 0.000 1.291 74 L HN 0.576 nan 8.230 nan 0.000 0.406 75 Q N 3.465 123.299 119.800 0.057 0.000 2.435 75 Q HA -0.208 4.132 4.340 -0.000 0.000 0.286 75 Q C 1.070 177.114 176.000 0.073 0.000 1.229 75 Q CA 1.347 57.183 55.803 0.056 0.000 0.884 75 Q CB -1.986 26.787 28.738 0.058 0.000 1.245 75 Q HN 1.280 nan 8.270 nan 0.000 0.488 76 G N -2.226 106.632 108.800 0.097 0.000 2.179 76 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.257 76 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.257 76 G C 0.099 175.121 174.900 0.203 0.000 1.010 76 G CA 0.295 45.458 45.100 0.105 0.000 0.736 76 G HN 0.459 nan 8.290 nan 0.000 0.513 77 V N 1.904 121.958 119.914 0.234 0.000 2.417 77 V HA 0.476 4.596 4.120 -0.000 0.000 0.291 77 V C -1.576 174.621 176.094 0.173 0.000 1.024 77 V CA -1.878 60.542 62.300 0.201 0.000 0.861 77 V CB 1.955 33.852 31.823 0.123 0.000 0.985 77 V HN 0.185 nan 8.190 nan 0.000 0.436 78 P HA 0.090 nan 4.420 nan 0.000 0.260 78 P C -0.642 176.583 177.300 -0.125 0.000 1.207 78 P CA 0.526 63.429 63.100 -0.328 0.000 0.780 78 P CB 1.099 32.517 31.700 -0.469 0.000 0.789 79 V N 5.059 125.019 119.914 0.077 0.000 2.914 79 V HA 0.439 4.559 4.120 -0.000 0.000 0.314 79 V C -0.135 176.107 176.094 0.246 0.000 1.084 79 V CA -0.938 61.460 62.300 0.164 0.000 0.963 79 V CB 2.974 34.903 31.823 0.176 0.000 1.025 79 V HN 0.341 nan 8.190 nan 0.000 0.432 80 V N 4.252 124.278 119.914 0.186 0.000 2.656 80 V HA 0.708 4.828 4.120 -0.000 0.000 0.307 80 V C -1.005 175.169 176.094 0.133 0.000 1.051 80 V CA -0.277 62.128 62.300 0.175 0.000 0.893 80 V CB 1.654 33.596 31.823 0.199 0.000 0.999 80 V HN 1.050 nan 8.190 nan 0.000 0.426 81 C N 8.166 127.557 119.300 0.152 0.000 2.446 81 C HA 0.604 5.063 4.460 -0.000 0.000 0.329 81 C C -0.194 174.932 174.990 0.227 0.000 1.166 81 C CA -0.786 58.328 59.018 0.160 0.000 1.341 81 C CB 0.932 28.695 27.740 0.039 0.000 1.970 81 C HN 0.965 nan 8.230 nan 0.000 0.452 82 M N 5.478 125.273 119.600 0.325 0.000 2.143 82 M HA 0.261 4.740 4.480 -0.000 0.000 0.348 82 M C 0.040 176.511 176.300 0.286 0.000 1.375 82 M CA 0.483 56.057 55.300 0.456 0.000 1.124 82 M CB 0.644 33.573 32.600 0.550 0.000 1.669 82 M HN 0.548 nan 8.290 nan 0.000 0.469 83 K N 3.262 123.778 120.400 0.193 0.000 2.244 83 K HA 0.529 4.849 4.320 -0.000 0.000 0.263 83 K C -0.034 176.625 176.600 0.098 0.000 1.103 83 K CA -0.339 55.974 56.287 0.044 0.000 0.966 83 K CB 0.706 33.166 32.500 -0.066 0.000 1.429 83 K HN 0.951 nan 8.250 nan 0.000 0.434 84 G N 2.278 111.180 108.800 0.171 0.000 2.742 84 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.686 84 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.686 84 G C -0.986 174.253 174.900 0.564 0.000 1.220 84 G CA -1.134 44.187 45.100 0.368 0.000 0.783 84 G HN 0.616 nan 8.290 nan 0.000 0.646 85 R N 0.224 121.119 120.500 0.659 0.000 2.922 85 R HA 0.916 5.255 4.340 -0.000 0.000 0.256 85 R C 0.369 176.610 176.300 -0.100 0.000 1.138 85 R CA -0.582 55.617 56.100 0.164 0.000 0.995 85 R CB 1.004 31.314 30.300 0.016 0.000 1.226 85 R HN 1.557 nan 8.270 nan 0.000 0.481 86 G N -0.267 108.359 108.800 -0.291 0.000 2.420 86 G HA2 0.590 4.550 3.960 -0.000 0.000 0.331 86 G HA3 0.590 4.550 3.960 -0.000 0.000 0.331 86 G C -1.416 173.142 174.900 -0.569 0.000 1.168 86 G CA -0.580 44.330 45.100 -0.316 0.000 0.936 86 G HN 0.558 nan 8.290 nan 0.000 0.479 87 H N 0.345 119.174 119.070 -0.400 0.000 2.731 87 H HA 0.350 4.906 4.556 -0.001 0.000 0.368 87 H C 0.305 175.361 175.328 -0.452 0.000 1.168 87 H CA -0.840 54.879 56.048 -0.548 0.000 1.181 87 H CB 1.968 30.938 29.762 -1.321 0.000 1.743 87 H HN 0.383 nan 8.280 nan 0.000 0.547 88 F N 1.738 121.547 119.950 -0.235 0.000 2.161 88 F HA -0.257 4.269 4.527 -0.000 0.000 0.300 88 F C 1.741 177.483 175.800 -0.098 0.000 1.089 88 F CA 1.336 59.256 58.000 -0.134 0.000 1.282 88 F CB -0.280 38.681 39.000 -0.064 0.000 1.010 88 F HN 0.706 nan 8.300 nan 0.000 0.485 89 Y N -0.018 120.264 120.300 -0.029 0.000 2.569 89 Y HA -0.030 4.519 4.550 -0.001 0.000 0.293 89 Y C 1.692 177.458 175.900 -0.223 0.000 1.144 89 Y CA 0.790 58.794 58.100 -0.160 0.000 1.321 89 Y CB -1.991 36.427 38.460 -0.069 0.000 0.982 89 Y HN 0.267 nan 8.280 nan 0.000 0.558 90 E N 0.407 120.517 120.200 -0.150 0.000 2.427 90 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 90 E C 1.675 178.184 176.600 -0.152 0.000 1.028 90 E CA 0.569 56.924 56.400 -0.075 0.000 0.864 90 E CB -0.251 29.387 29.700 -0.105 0.000 0.813 90 E HN 0.742 nan 8.360 nan 0.000 0.514 91 G N 1.635 110.256 108.800 -0.297 0.000 2.159 91 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.227 91 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.227 91 G C 0.679 175.440 174.900 -0.232 0.000 0.986 91 G CA 0.007 44.935 45.100 -0.286 0.000 0.651 91 G HN 0.198 nan 8.290 nan 0.000 0.523 92 R N 0.480 120.846 120.500 -0.222 0.000 2.552 92 R HA 0.470 4.810 4.340 -0.000 0.000 0.314 92 R C 1.358 177.584 176.300 -0.122 0.000 1.041 92 R CA 0.423 56.437 56.100 -0.144 0.000 1.076 92 R CB 0.311 30.544 30.300 -0.112 0.000 1.290 92 R HN 1.406 nan 8.270 nan 0.000 0.563 93 G N 1.123 109.823 108.800 -0.167 0.000 2.782 93 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.228 93 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.228 93 G C 0.527 175.516 174.900 0.149 0.000 1.372 93 G CA -0.558 44.551 45.100 0.014 0.000 0.862 93 G HN 0.061 nan 8.290 nan 0.000 0.547 94 M N 1.162 120.904 119.600 0.236 0.000 2.630 94 M HA 0.006 4.486 4.480 -0.000 0.000 0.254 94 M C 2.572 178.886 176.300 0.025 0.000 1.092 94 M CA 2.095 57.490 55.300 0.158 0.000 1.087 94 M CB -1.328 31.316 32.600 0.072 0.000 1.453 94 M HN 0.959 nan 8.290 nan 0.000 0.509 95 T N -2.871 111.675 114.554 -0.013 0.000 3.129 95 T HA 0.107 4.457 4.350 -0.000 0.000 0.251 95 T C 1.630 176.261 174.700 -0.114 0.000 1.117 95 T CA -0.075 61.981 62.100 -0.073 0.000 1.034 95 T CB -0.583 68.239 68.868 -0.077 0.000 0.968 95 T HN 0.338 nan 8.240 nan 0.000 0.526 96 I N 0.319 120.827 120.570 -0.104 0.000 2.315 96 I HA -0.108 4.061 4.170 -0.000 0.000 0.251 96 I C 1.552 177.539 176.117 -0.217 0.000 1.125 96 I CA 1.363 62.573 61.300 -0.150 0.000 1.392 96 I CB -0.008 37.905 38.000 -0.145 0.000 1.065 96 I HN 0.237 nan 8.210 nan 0.000 0.424 97 M N -0.741 118.727 119.600 -0.221 0.000 2.333 97 M HA 0.080 4.560 4.480 -0.000 0.000 0.257 97 M C 1.752 177.857 176.300 -0.325 0.000 1.078 97 M CA 0.400 55.525 55.300 -0.291 0.000 1.005 97 M CB -0.370 32.093 32.600 -0.229 0.000 1.444 97 M HN 0.122 nan 8.290 nan 0.000 0.496 98 T N 0.756 115.143 114.554 -0.279 0.000 2.737 98 T HA -0.112 4.237 4.350 -0.000 0.000 0.265 98 T C 1.332 175.796 174.700 -0.393 0.000 1.038 98 T CA 1.402 63.324 62.100 -0.297 0.000 1.144 98 T CB 0.000 68.726 68.868 -0.238 0.000 0.866 98 T HN 0.283 nan 8.240 nan 0.000 0.434 99 D N 1.243 121.409 120.400 -0.390 0.000 2.117 99 D HA -0.003 4.637 4.640 -0.000 0.000 0.197 99 D C 2.365 178.334 176.300 -0.551 0.000 0.987 99 D CA 1.194 54.947 54.000 -0.413 0.000 0.829 99 D CB -0.452 40.173 40.800 -0.291 0.000 0.961 99 D HN 0.372 nan 8.370 nan 0.000 0.460 100 A N 0.717 123.059 122.820 -0.798 0.000 1.883 100 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 100 A C 2.206 179.097 177.584 -1.155 0.000 1.186 100 A CA 1.115 52.379 52.037 -1.290 0.000 0.624 100 A CB -0.691 17.347 19.000 -1.603 0.000 0.822 100 A HN 0.129 nan 8.150 nan 0.000 0.444 101 I N -0.171 119.931 120.570 -0.779 0.000 2.226 101 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 101 I C 2.538 178.451 176.117 -0.340 0.000 1.100 101 I CA 1.392 62.407 61.300 -0.476 0.000 1.374 101 I CB -0.527 37.342 38.000 -0.219 0.000 1.057 101 I HN 0.259 nan 8.210 nan 0.000 0.413 102 R N -0.804 119.446 120.500 -0.416 0.000 2.152 102 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 102 R C 2.139 178.332 176.300 -0.178 0.000 1.117 102 R CA 1.663 57.526 56.100 -0.396 0.000 0.981 102 R CB -0.573 29.194 30.300 -0.888 0.000 0.870 102 R HN 0.342 nan 8.270 nan 0.000 0.451 103 T N 0.713 115.122 114.554 -0.242 0.000 2.777 103 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 103 T C 1.272 176.027 174.700 0.092 0.000 1.040 103 T CA 1.119 63.185 62.100 -0.056 0.000 1.141 103 T CB -0.180 68.672 68.868 -0.026 0.000 0.868 103 T HN 0.053 nan 8.240 nan 0.000 0.444 104 F N 1.842 121.818 119.950 0.044 0.000 2.126 104 F HA 0.019 4.546 4.527 -0.001 0.000 0.299 104 F C 2.318 178.140 175.800 0.038 0.000 1.096 104 F CA 0.673 58.704 58.000 0.052 0.000 1.255 104 F CB -0.914 38.096 39.000 0.016 0.000 0.997 104 F HN 0.056 nan 8.300 nan 0.000 0.479 105 K N 0.918 121.442 120.400 0.207 0.000 2.002 105 K HA -0.102 4.217 4.320 -0.000 0.000 0.209 105 K C 1.989 178.669 176.600 0.134 0.000 1.048 105 K CA 1.366 57.737 56.287 0.139 0.000 0.930 105 K CB -0.774 31.794 32.500 0.113 0.000 0.714 105 K HN 0.261 nan 8.250 nan 0.000 0.438 106 L N 0.431 121.747 121.223 0.155 0.000 2.191 106 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 106 L C 2.151 179.092 176.870 0.118 0.000 1.103 106 L CA 0.689 55.610 54.840 0.134 0.000 0.769 106 L CB -0.270 41.883 42.059 0.156 0.000 0.908 106 L HN 0.200 nan 8.230 nan 0.000 0.438 107 L N -0.473 120.839 121.223 0.148 0.000 2.275 107 L HA -0.062 4.277 4.340 -0.000 0.000 0.215 107 L C 1.476 178.395 176.870 0.082 0.000 1.119 107 L CA 0.959 55.883 54.840 0.140 0.000 0.790 107 L CB -0.402 41.779 42.059 0.204 0.000 0.919 107 L HN 0.535 nan 8.230 nan 0.000 0.443 108 G N -1.582 107.262 108.800 0.074 0.000 2.138 108 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.193 108 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.193 108 G C 0.190 175.100 174.900 0.016 0.000 0.998 108 G CA -0.228 44.892 45.100 0.033 0.000 0.668 108 G HN 0.239 nan 8.290 nan 0.000 0.516 109 C N 1.055 120.376 119.300 0.035 0.000 2.689 109 C HA 0.460 4.920 4.460 -0.000 0.000 0.409 109 C C 1.840 176.836 174.990 0.010 0.000 1.293 109 C CA 0.616 59.636 59.018 0.002 0.000 2.136 109 C CB 0.859 28.595 27.740 -0.006 0.000 2.719 109 C HN 0.709 nan 8.230 nan 0.000 0.644 110 E N 0.686 120.885 120.200 -0.001 0.000 2.473 110 E HA 0.292 4.642 4.350 -0.000 0.000 0.204 110 E C -0.154 176.465 176.600 0.032 0.000 0.994 110 E CA 0.078 56.497 56.400 0.031 0.000 0.945 110 E CB 0.109 29.842 29.700 0.056 0.000 0.990 110 E HN 0.662 nan 8.360 nan 0.000 0.493 111 L N -1.508 119.690 121.223 -0.040 0.000 2.582 111 L HA 0.584 4.923 4.340 -0.000 0.000 0.257 111 L C -1.706 175.060 176.870 -0.174 0.000 0.974 111 L CA -1.428 53.357 54.840 -0.092 0.000 0.851 111 L CB 1.936 43.871 42.059 -0.207 0.000 1.424 111 L HN -0.039 nan 8.230 nan 0.000 0.412 112 L N 2.227 123.349 121.223 -0.168 0.000 2.307 112 L HA 0.601 4.940 4.340 -0.000 0.000 0.284 112 L C -1.533 175.191 176.870 -0.244 0.000 1.023 112 L CA -0.070 54.648 54.840 -0.203 0.000 0.810 112 L CB 1.353 43.361 42.059 -0.086 0.000 1.231 112 L HN 0.693 nan 8.230 nan 0.000 0.423 113 F N 6.200 125.841 119.950 -0.515 0.000 2.359 113 F HA 0.371 4.897 4.527 -0.000 0.000 0.369 113 F C -0.272 175.370 175.800 -0.264 0.000 1.084 113 F CA -0.762 56.931 58.000 -0.512 0.000 1.096 113 F CB 0.680 39.090 39.000 -0.982 0.000 1.335 113 F HN 0.660 nan 8.300 nan 0.000 0.457 114 C N 5.605 124.956 119.300 0.086 0.000 2.435 114 C HA 0.732 5.191 4.460 -0.000 0.000 0.375 114 C C 0.333 175.473 174.990 0.250 0.000 1.281 114 C CA 0.097 59.196 59.018 0.135 0.000 1.963 114 C CB -0.298 27.460 27.740 0.031 0.000 2.490 114 C HN 0.898 nan 8.230 nan 0.000 0.557 115 T N 4.317 119.026 114.554 0.258 0.000 2.907 115 T HA 0.773 5.122 4.350 -0.000 0.000 0.292 115 T C -0.962 173.867 174.700 0.216 0.000 1.043 115 T CA -0.600 61.685 62.100 0.309 0.000 1.003 115 T CB 1.675 70.653 68.868 0.183 0.000 1.084 115 T HN 1.001 nan 8.240 nan 0.000 0.483 116 N N 0.281 119.138 118.700 0.262 0.000 2.859 116 N HA 0.471 5.211 4.740 -0.000 0.000 0.250 116 N C -1.472 174.208 175.510 0.282 0.000 1.341 116 N CA -0.867 52.329 53.050 0.244 0.000 0.881 116 N CB 1.565 40.163 38.487 0.185 0.000 1.516 116 N HN 1.000 nan 8.380 nan 0.000 0.503 117 A N 0.195 123.187 122.820 0.288 0.000 2.316 117 A HA 0.898 5.218 4.320 -0.000 0.000 0.284 117 A C -0.123 177.634 177.584 0.288 0.000 1.115 117 A CA 0.155 52.349 52.037 0.261 0.000 0.812 117 A CB 0.383 19.524 19.000 0.236 0.000 1.064 117 A HN 1.271 nan 8.150 nan 0.000 0.489 118 A N 0.662 123.628 122.820 0.243 0.000 2.599 118 A HA 0.804 5.124 4.320 -0.000 0.000 0.290 118 A C -0.083 177.598 177.584 0.161 0.000 1.101 118 A CA -0.080 52.107 52.037 0.251 0.000 0.674 118 A CB 0.695 19.890 19.000 0.326 0.000 1.277 118 A HN 1.968 nan 8.150 nan 0.000 0.419 119 G N -0.175 108.703 108.800 0.130 0.000 2.389 119 G HA2 0.547 4.507 3.960 -0.000 0.000 0.328 119 G HA3 0.547 4.507 3.960 -0.000 0.000 0.328 119 G C -0.136 174.785 174.900 0.035 0.000 1.133 119 G CA 0.333 45.468 45.100 0.059 0.000 0.891 119 G HN 1.222 nan 8.290 nan 0.000 0.485 120 S N 0.387 116.095 115.700 0.014 0.000 2.541 120 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 120 S C 0.842 175.433 174.600 -0.014 0.000 1.196 120 S CA -0.784 57.419 58.200 0.006 0.000 1.062 120 S CB 0.877 64.080 63.200 0.005 0.000 1.009 120 S HN 0.409 nan 8.310 nan 0.000 0.502 121 L N 3.911 125.123 121.223 -0.018 0.000 2.728 121 L HA 0.374 4.714 4.340 -0.000 0.000 0.238 121 L C 0.440 177.299 176.870 -0.019 0.000 1.143 121 L CA -0.010 54.813 54.840 -0.028 0.000 0.937 121 L CB 0.041 42.077 42.059 -0.039 0.000 1.225 121 L HN 0.481 nan 8.230 nan 0.000 0.507 122 R N -0.145 120.348 120.500 -0.012 0.000 2.439 122 R HA 0.301 4.641 4.340 -0.000 0.000 0.310 122 R C -2.005 174.290 176.300 -0.007 0.000 0.955 122 R CA -1.783 54.312 56.100 -0.008 0.000 0.853 122 R CB 1.494 31.792 30.300 -0.003 0.000 1.171 122 R HN -0.261 nan 8.270 nan 0.000 0.449 123 P HA -0.239 nan 4.420 nan 0.000 0.216 123 P C 0.353 177.651 177.300 -0.005 0.000 1.150 123 P CA 1.396 64.491 63.100 -0.008 0.000 0.843 123 P CB 0.288 31.983 31.700 -0.008 0.000 0.787 124 E N -1.088 119.111 120.200 -0.002 0.000 2.209 124 E HA -0.063 4.287 4.350 -0.000 0.000 0.196 124 E C 0.120 176.723 176.600 0.004 0.000 0.993 124 E CA 0.663 57.064 56.400 0.002 0.000 0.819 124 E CB -0.381 29.321 29.700 0.003 0.000 0.745 124 E HN 0.084 nan 8.360 nan 0.000 0.477 125 V N 1.450 121.366 119.914 0.003 0.000 2.326 125 V HA 0.496 4.615 4.120 -0.000 0.000 0.281 125 V C 0.355 176.450 176.094 0.002 0.000 1.015 125 V CA -0.554 61.749 62.300 0.005 0.000 0.823 125 V CB 1.276 33.104 31.823 0.008 0.000 1.009 125 V HN 0.240 nan 8.190 nan 0.000 0.436 126 G N 2.747 111.547 108.800 -0.000 0.000 2.705 126 G HA2 0.694 4.654 3.960 -0.000 0.000 0.299 126 G HA3 0.694 4.654 3.960 -0.000 0.000 0.299 126 G C 0.047 174.944 174.900 -0.005 0.000 1.315 126 G CA -0.422 44.675 45.100 -0.004 0.000 1.045 126 G HN 1.013 nan 8.290 nan 0.000 0.517 127 A N -1.429 121.386 122.820 -0.008 0.000 2.566 127 A HA 0.484 4.804 4.320 -0.000 0.000 0.245 127 A C 1.535 179.112 177.584 -0.011 0.000 1.056 127 A CA 1.584 53.616 52.037 -0.008 0.000 0.757 127 A CB -0.539 18.454 19.000 -0.012 0.000 0.979 127 A HN 2.553 nan 8.150 nan 0.000 0.508 128 G N 1.718 110.510 108.800 -0.014 0.000 2.259 128 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 128 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 128 G C 0.611 175.477 174.900 -0.056 0.000 1.001 128 G CA 0.256 45.338 45.100 -0.029 0.000 0.627 128 G HN 1.226 nan 8.290 nan 0.000 0.501 129 S N 0.515 116.190 115.700 -0.041 0.000 2.600 129 S HA 0.696 5.165 4.470 -0.000 0.000 0.265 129 S C 0.174 174.716 174.600 -0.096 0.000 1.325 129 S CA 0.052 58.221 58.200 -0.053 0.000 1.002 129 S CB 1.204 64.394 63.200 -0.016 0.000 0.921 129 S HN 0.476 nan 8.310 nan 0.000 0.554 130 L N 1.557 122.705 121.223 -0.126 0.000 2.362 130 L HA 0.662 5.002 4.340 -0.000 0.000 0.271 130 L C -1.187 175.634 176.870 -0.082 0.000 1.002 130 L CA -0.800 53.919 54.840 -0.202 0.000 0.818 130 L CB 1.886 43.711 42.059 -0.390 0.000 1.298 130 L HN 0.321 nan 8.230 nan 0.000 0.420 131 V N 1.717 121.590 119.914 -0.069 0.000 2.638 131 V HA 0.596 4.716 4.120 -0.000 0.000 0.306 131 V C 0.019 176.103 176.094 -0.017 0.000 1.052 131 V CA -0.686 61.606 62.300 -0.013 0.000 0.885 131 V CB 1.862 33.696 31.823 0.019 0.000 0.999 131 V HN 0.840 nan 8.190 nan 0.000 0.424 132 A N 5.702 128.517 122.820 -0.008 0.000 2.328 132 A HA 0.762 5.082 4.320 -0.000 0.000 0.284 132 A C -0.365 177.199 177.584 -0.034 0.000 1.160 132 A CA -0.386 51.640 52.037 -0.019 0.000 0.818 132 A CB 0.226 19.224 19.000 -0.004 0.000 1.087 132 A HN 0.830 nan 8.150 nan 0.000 0.504 133 L N 2.823 124.007 121.223 -0.065 0.000 2.305 133 L HA 0.287 4.627 4.340 -0.000 0.000 0.281 133 L C 1.275 177.977 176.870 -0.281 0.000 1.085 133 L CA -0.270 54.455 54.840 -0.192 0.000 0.813 133 L CB 1.143 43.030 42.059 -0.288 0.000 1.157 133 L HN 1.029 nan 8.230 nan 0.000 0.436 134 K N -0.352 119.879 120.400 -0.281 0.000 2.355 134 K HA 0.332 4.652 4.320 -0.000 0.000 0.198 134 K C -0.221 176.238 176.600 -0.235 0.000 1.039 134 K CA -0.221 55.970 56.287 -0.160 0.000 1.075 134 K CB 0.785 33.252 32.500 -0.054 0.000 0.870 134 K HN 0.487 nan 8.250 nan 0.000 0.540 135 D N -0.129 119.959 120.400 -0.519 0.000 2.804 135 D HA 0.142 4.782 4.640 -0.000 0.000 0.309 135 D C -1.727 174.426 176.300 -0.245 0.000 1.311 135 D CA -0.560 53.244 54.000 -0.327 0.000 0.765 135 D CB 1.030 41.779 40.800 -0.085 0.000 1.293 135 D HN 0.301 nan 8.370 nan 0.000 0.434 136 H N -1.095 117.993 119.070 0.031 0.000 2.990 136 H HA 0.721 5.277 4.556 -0.000 0.000 0.343 136 H C -1.060 174.337 175.328 0.115 0.000 1.270 136 H CA -0.957 55.171 56.048 0.132 0.000 1.118 136 H CB 1.345 31.296 29.762 0.315 0.000 1.861 136 H HN 0.281 nan 8.280 nan 0.000 0.544 137 I N 2.260 123.060 120.570 0.384 0.000 2.468 137 I HA 0.112 4.281 4.170 -0.000 0.000 0.285 137 I C -0.727 175.499 176.117 0.182 0.000 1.039 137 I CA -0.651 60.794 61.300 0.241 0.000 1.074 137 I CB 1.800 39.857 38.000 0.096 0.000 1.228 137 I HN 0.511 nan 8.210 nan 0.000 0.436 138 N N 3.461 122.266 118.700 0.175 0.000 2.444 138 N HA 0.306 5.046 4.740 -0.000 0.000 0.271 138 N C 0.160 175.672 175.510 0.004 0.000 1.069 138 N CA 0.239 53.313 53.050 0.041 0.000 0.965 138 N CB 1.335 39.836 38.487 0.022 0.000 1.092 138 N HN 0.514 nan 8.380 nan 0.000 0.476 139 T N 2.303 116.839 114.554 -0.030 0.000 3.003 139 T HA 0.253 4.603 4.350 -0.000 0.000 0.261 139 T C 0.481 175.101 174.700 -0.133 0.000 1.003 139 T CA -0.095 61.978 62.100 -0.044 0.000 0.917 139 T CB 0.005 68.884 68.868 0.020 0.000 1.084 139 T HN 0.456 nan 8.240 nan 0.000 0.522 140 M N 3.117 122.597 119.600 -0.201 0.000 2.241 140 M HA 0.274 4.754 4.480 -0.000 0.000 0.335 140 M C -2.162 173.915 176.300 -0.372 0.000 1.122 140 M CA -1.810 53.243 55.300 -0.412 0.000 1.164 140 M CB 0.268 32.554 32.600 -0.524 0.000 1.459 140 M HN -0.149 nan 8.290 nan 0.000 0.461 141 P HA 0.192 nan 4.420 nan 0.000 0.276 141 P C 0.226 177.406 177.300 -0.200 0.000 1.243 141 P CA 0.421 63.369 63.100 -0.254 0.000 0.768 141 P CB 0.439 32.040 31.700 -0.166 0.000 0.856 142 G N 3.265 112.000 108.800 -0.109 0.000 2.645 142 G HA2 -0.077 3.882 3.960 -0.000 0.000 0.246 142 G HA3 -0.077 3.882 3.960 -0.000 0.000 0.246 142 G C -0.377 174.481 174.900 -0.069 0.000 1.322 142 G CA 0.149 45.211 45.100 -0.064 0.000 0.898 142 G HN 0.929 nan 8.290 nan 0.000 0.573 143 T N -3.376 111.157 114.554 -0.034 0.000 2.864 143 T HA 0.731 5.081 4.350 -0.000 0.000 0.299 143 T C -1.834 172.863 174.700 -0.005 0.000 1.166 143 T CA -0.373 61.717 62.100 -0.018 0.000 1.007 143 T CB 2.241 71.113 68.868 0.005 0.000 1.219 143 T HN 0.419 nan 8.240 nan 0.000 0.506 144 P HA 0.007 nan 4.420 nan 0.000 0.215 144 P C 1.169 178.440 177.300 -0.048 0.000 1.153 144 P CA 1.048 64.135 63.100 -0.022 0.000 0.853 144 P CB -0.107 31.576 31.700 -0.028 0.000 0.788 145 M N -1.542 118.040 119.600 -0.030 0.000 2.618 145 M HA 0.033 4.513 4.480 -0.000 0.000 0.240 145 M C 0.060 176.328 176.300 -0.053 0.000 1.123 145 M CA -0.213 55.033 55.300 -0.090 0.000 1.060 145 M CB -0.844 31.722 32.600 -0.057 0.000 1.535 145 M HN -0.341 nan 8.290 nan 0.000 0.507 146 V N 1.131 121.030 119.914 -0.026 0.000 2.599 146 V HA 0.455 4.575 4.120 -0.000 0.000 0.300 146 V C 0.995 177.077 176.094 -0.020 0.000 1.034 146 V CA 0.822 63.111 62.300 -0.018 0.000 1.115 146 V CB -0.394 31.424 31.823 -0.007 0.000 0.934 146 V HN 0.705 nan 8.190 nan 0.000 0.485 147 G N 3.984 112.775 108.800 -0.016 0.000 2.343 147 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.562 147 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.562 147 G C -0.925 173.980 174.900 0.009 0.000 1.269 147 G CA -0.972 44.124 45.100 -0.006 0.000 1.011 147 G HN 0.672 nan 8.290 nan 0.000 0.498 148 L N 0.700 121.948 121.223 0.042 0.000 2.485 148 L HA 0.210 4.549 4.340 -0.000 0.000 0.275 148 L C 0.990 177.951 176.870 0.150 0.000 1.207 148 L CA -0.379 54.525 54.840 0.108 0.000 0.855 148 L CB 0.499 42.652 42.059 0.157 0.000 1.114 148 L HN 0.673 nan 8.230 nan 0.000 0.485 149 N N 1.307 120.066 118.700 0.097 0.000 2.514 149 N HA 0.005 4.745 4.740 -0.000 0.000 0.277 149 N C -0.630 174.862 175.510 -0.030 0.000 1.126 149 N CA -0.296 52.775 53.050 0.033 0.000 0.978 149 N CB 0.762 39.249 38.487 0.000 0.000 1.106 149 N HN 0.402 nan 8.380 nan 0.000 0.461 150 D N 2.246 122.600 120.400 -0.075 0.000 2.441 150 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 150 D C -0.130 176.063 176.300 -0.179 0.000 1.156 150 D CA -0.287 53.515 54.000 -0.330 0.000 0.896 150 D CB 0.344 41.098 40.800 -0.077 0.000 1.028 150 D HN 0.499 nan 8.370 nan 0.000 0.509 151 D N 2.631 122.855 120.400 -0.293 0.000 2.311 151 D HA -0.141 4.499 4.640 -0.000 0.000 0.212 151 D C 1.595 177.746 176.300 -0.249 0.000 0.972 151 D CA 0.607 54.485 54.000 -0.203 0.000 0.887 151 D CB 0.223 40.915 40.800 -0.181 0.000 0.915 151 D HN 0.474 nan 8.370 nan 0.000 0.497 152 R N -0.850 119.434 120.500 -0.361 0.000 2.235 152 R HA -0.000 4.340 4.340 -0.000 0.000 0.213 152 R C 1.277 177.167 176.300 -0.684 0.000 1.059 152 R CA 0.604 56.386 56.100 -0.529 0.000 0.997 152 R CB 0.035 29.910 30.300 -0.709 0.000 0.884 152 R HN 0.204 nan 8.270 nan 0.000 0.462 153 F N -1.391 118.448 119.950 -0.185 0.000 2.680 153 F HA 0.364 4.891 4.527 -0.001 0.000 0.290 153 F C 1.167 176.753 175.800 -0.355 0.000 1.114 153 F CA 0.265 58.148 58.000 -0.194 0.000 1.333 153 F CB 0.958 39.889 39.000 -0.114 0.000 1.091 153 F HN -0.015 nan 8.300 nan 0.000 0.606 154 G N -0.532 108.087 108.800 -0.302 0.000 2.430 154 G HA2 0.347 4.307 3.960 -0.000 0.000 0.300 154 G HA3 0.347 4.307 3.960 -0.000 0.000 0.300 154 G C -1.490 173.198 174.900 -0.352 0.000 1.330 154 G CA -0.874 43.847 45.100 -0.632 0.000 0.813 154 G HN -0.092 nan 8.290 nan 0.000 0.487 155 E N -0.642 119.408 120.200 -0.250 0.000 2.312 155 E HA 0.350 4.699 4.350 -0.000 0.000 0.259 155 E C 1.279 177.967 176.600 0.147 0.000 1.122 155 E CA -0.782 55.616 56.400 -0.005 0.000 0.922 155 E CB 1.795 31.526 29.700 0.052 0.000 1.109 155 E HN 0.465 nan 8.360 nan 0.000 0.442 156 R N 0.937 121.461 120.500 0.039 0.000 2.094 156 R HA -0.106 4.233 4.340 -0.000 0.000 0.239 156 R C -0.106 176.047 176.300 -0.245 0.000 1.137 156 R CA 1.704 57.685 56.100 -0.197 0.000 0.943 156 R CB -0.191 29.837 30.300 -0.453 0.000 0.850 156 R HN 0.360 nan 8.270 nan 0.000 0.433 157 F N -0.055 120.042 119.950 0.246 0.000 2.458 157 F HA 0.444 4.971 4.527 -0.000 0.000 0.330 157 F C -0.532 175.472 175.800 0.340 0.000 1.082 157 F CA -1.067 57.059 58.000 0.211 0.000 0.995 157 F CB 1.630 40.677 39.000 0.078 0.000 1.170 157 F HN 0.032 nan 8.300 nan 0.000 0.478 158 F N -0.858 119.233 119.950 0.235 0.000 2.665 158 F HA 0.604 5.131 4.527 -0.000 0.000 0.308 158 F C -0.715 175.150 175.800 0.108 0.000 1.112 158 F CA -1.245 56.840 58.000 0.141 0.000 0.972 158 F CB 1.105 40.175 39.000 0.117 0.000 1.295 158 F HN 0.384 nan 8.300 nan 0.000 0.440 159 S N 2.032 117.835 115.700 0.172 0.000 2.565 159 S HA 0.498 4.968 4.470 -0.000 0.000 0.274 159 S C 0.105 174.756 174.600 0.085 0.000 1.309 159 S CA -0.668 57.570 58.200 0.063 0.000 1.043 159 S CB 0.780 64.017 63.200 0.061 0.000 0.939 159 S HN 0.787 nan 8.310 nan 0.000 0.504 160 L N 3.158 124.389 121.223 0.014 0.000 2.818 160 L HA 0.352 4.692 4.340 -0.000 0.000 0.243 160 L C 1.007 177.885 176.870 0.012 0.000 1.185 160 L CA -0.402 54.451 54.840 0.021 0.000 0.988 160 L CB -0.443 41.597 42.059 -0.032 0.000 1.292 160 L HN 0.732 nan 8.230 nan 0.000 0.519 161 A N 0.478 123.310 122.820 0.019 0.000 2.488 161 A HA 0.087 4.406 4.320 -0.000 0.000 0.249 161 A C 1.037 178.636 177.584 0.026 0.000 1.083 161 A CA 0.204 52.251 52.037 0.017 0.000 0.768 161 A CB -0.085 18.923 19.000 0.014 0.000 1.017 161 A HN 0.561 nan 8.150 nan 0.000 0.496 162 N N 0.156 118.876 118.700 0.034 0.000 2.721 162 N HA -0.237 4.502 4.740 -0.000 0.000 0.249 162 N C 0.888 176.418 175.510 0.032 0.000 1.072 162 N CA 1.579 54.653 53.050 0.039 0.000 0.710 162 N CB -1.184 37.314 38.487 0.018 0.000 0.993 162 N HN 0.984 nan 8.380 nan 0.000 0.547 163 A N -0.822 122.016 122.820 0.031 0.000 1.902 163 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 163 A C 0.554 178.009 177.584 -0.214 0.000 1.181 163 A CA 1.284 53.270 52.037 -0.085 0.000 0.623 163 A CB -0.294 18.634 19.000 -0.120 0.000 0.818 163 A HN 0.421 nan 8.150 nan 0.000 0.443 164 Y N 1.028 121.333 120.300 0.008 0.000 2.751 164 Y HA 0.349 4.899 4.550 -0.000 0.000 0.333 164 Y C -0.039 175.870 175.900 0.015 0.000 1.122 164 Y CA -1.688 56.416 58.100 0.007 0.000 1.367 164 Y CB -0.505 37.953 38.460 -0.002 0.000 1.242 164 Y HN 0.270 nan 8.280 nan 0.000 0.505 165 D N 2.019 122.476 120.400 0.095 0.000 3.061 165 D HA -0.104 4.536 4.640 -0.000 0.000 0.226 165 D C 1.214 177.554 176.300 0.066 0.000 1.168 165 D CA 0.769 54.810 54.000 0.069 0.000 0.822 165 D CB 0.837 41.699 40.800 0.103 0.000 1.152 165 D HN 0.677 nan 8.370 nan 0.000 0.555 166 A N 4.137 126.972 122.820 0.026 0.000 1.908 166 A HA -0.233 4.086 4.320 -0.000 0.000 0.218 166 A C 1.997 179.585 177.584 0.006 0.000 1.181 166 A CA 1.771 53.822 52.037 0.023 0.000 0.627 166 A CB -0.442 18.562 19.000 0.007 0.000 0.818 166 A HN 0.802 nan 8.150 nan 0.000 0.445 167 E N -1.117 119.043 120.200 -0.068 0.000 2.031 167 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 167 E C 1.784 178.377 176.600 -0.011 0.000 0.994 167 E CA 1.424 57.762 56.400 -0.103 0.000 0.800 167 E CB -0.321 29.232 29.700 -0.247 0.000 0.752 167 E HN 0.779 nan 8.360 nan 0.000 0.447 168 Y N 0.059 120.428 120.300 0.115 0.000 2.403 168 Y HA -0.094 4.455 4.550 -0.000 0.000 0.291 168 Y C 2.575 178.584 175.900 0.182 0.000 1.143 168 Y CA 0.648 58.886 58.100 0.229 0.000 1.257 168 Y CB 0.028 38.644 38.460 0.260 0.000 0.984 168 Y HN -0.004 nan 8.280 nan 0.000 0.550 169 R N -0.151 120.473 120.500 0.208 0.000 2.115 169 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 169 R C 2.494 178.867 176.300 0.122 0.000 1.100 169 R CA 0.875 57.052 56.100 0.129 0.000 0.980 169 R CB -0.336 30.013 30.300 0.083 0.000 0.875 169 R HN 0.309 nan 8.270 nan 0.000 0.445 170 A N 0.851 123.737 122.820 0.109 0.000 1.930 170 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 170 A C 1.935 179.589 177.584 0.117 0.000 1.175 170 A CA 1.061 53.149 52.037 0.084 0.000 0.627 170 A CB -0.275 18.757 19.000 0.053 0.000 0.815 170 A HN 0.093 nan 8.150 nan 0.000 0.443 171 L N -0.940 120.392 121.223 0.183 0.000 2.083 171 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 171 L C 2.293 179.319 176.870 0.260 0.000 1.083 171 L CA 1.145 56.117 54.840 0.219 0.000 0.752 171 L CB -0.901 41.335 42.059 0.295 0.000 0.899 171 L HN 0.267 nan 8.230 nan 0.000 0.433 172 L N -1.014 120.383 121.223 0.291 0.000 2.083 172 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 172 L C 2.567 179.516 176.870 0.130 0.000 1.083 172 L CA 1.513 56.494 54.840 0.235 0.000 0.752 172 L CB -0.920 41.227 42.059 0.146 0.000 0.899 172 L HN 0.341 nan 8.230 nan 0.000 0.433 173 Q N -0.407 119.449 119.800 0.093 0.000 2.079 173 Q HA -0.182 4.157 4.340 -0.000 0.000 0.200 173 Q C 2.227 178.234 176.000 0.013 0.000 0.974 173 Q CA 1.234 57.061 55.803 0.040 0.000 0.840 173 Q CB -0.169 28.590 28.738 0.035 0.000 0.898 173 Q HN 0.502 nan 8.270 nan 0.000 0.430 174 K N 0.027 120.451 120.400 0.040 0.000 1.991 174 K HA -0.112 4.208 4.320 -0.000 0.000 0.212 174 K C 2.226 178.828 176.600 0.003 0.000 1.049 174 K CA 1.476 57.777 56.287 0.023 0.000 0.932 174 K CB -0.357 32.170 32.500 0.045 0.000 0.717 174 K HN 0.018 nan 8.250 nan 0.000 0.441 175 V N 1.630 121.568 119.914 0.041 0.000 2.282 175 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 175 V C 2.467 178.496 176.094 -0.108 0.000 1.057 175 V CA 2.103 64.421 62.300 0.031 0.000 1.032 175 V CB -0.849 31.061 31.823 0.145 0.000 0.645 175 V HN 0.401 nan 8.190 nan 0.000 0.447 176 A N -0.283 122.423 122.820 -0.190 0.000 1.917 176 A HA -0.290 4.029 4.320 -0.000 0.000 0.219 176 A C 2.288 179.583 177.584 -0.481 0.000 1.182 176 A CA 2.277 53.962 52.037 -0.587 0.000 0.633 176 A CB -0.480 18.273 19.000 -0.412 0.000 0.819 176 A HN 0.586 nan 8.150 nan 0.000 0.448 177 K N -0.314 119.949 120.400 -0.228 0.000 2.002 177 K HA -0.139 4.180 4.320 -0.000 0.000 0.209 177 K C 1.498 178.019 176.600 -0.130 0.000 1.048 177 K CA 1.494 57.691 56.287 -0.149 0.000 0.930 177 K CB -0.232 32.223 32.500 -0.075 0.000 0.714 177 K HN 0.557 nan 8.250 nan 0.000 0.438 178 E N 0.657 120.797 120.200 -0.099 0.000 2.495 178 E HA -0.139 4.211 4.350 -0.000 0.000 0.204 178 E C 0.158 176.719 176.600 -0.066 0.000 1.163 178 E CA 0.549 56.914 56.400 -0.058 0.000 0.922 178 E CB 0.046 29.733 29.700 -0.021 0.000 0.918 178 E HN 0.355 nan 8.360 nan 0.000 0.537 179 E N -1.575 118.542 120.200 -0.139 0.000 2.671 179 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 179 E C 0.445 177.008 176.600 -0.062 0.000 0.940 179 E CA 0.191 56.541 56.400 -0.083 0.000 1.328 179 E CB 1.451 31.120 29.700 -0.052 0.000 1.214 179 E HN 0.193 nan 8.360 nan 0.000 0.624 180 G N 2.447 111.166 108.800 -0.135 0.000 2.291 180 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.271 180 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.271 180 G C -0.385 174.552 174.900 0.062 0.000 1.099 180 G CA 0.574 45.652 45.100 -0.036 0.000 0.919 180 G HN 0.255 nan 8.290 nan 0.000 0.496 181 F N -2.373 117.588 119.950 0.018 0.000 2.635 181 F HA 0.739 5.266 4.527 -0.001 0.000 0.314 181 F C -2.900 172.904 175.800 0.006 0.000 1.119 181 F CA -3.542 54.464 58.000 0.010 0.000 1.000 181 F CB 0.331 39.336 39.000 0.008 0.000 1.278 181 F HN 0.007 nan 8.300 nan 0.000 0.446 182 P HA 0.289 nan 4.420 nan 0.000 0.268 182 P C -0.991 176.449 177.300 0.234 0.000 1.204 182 P CA -0.032 63.155 63.100 0.145 0.000 0.768 182 P CB 0.922 32.686 31.700 0.107 0.000 0.842 183 L N 3.492 124.792 121.223 0.128 0.000 2.457 183 L HA 0.284 4.624 4.340 -0.000 0.000 0.252 183 L C 0.162 177.072 176.870 0.067 0.000 1.132 183 L CA -0.320 54.602 54.840 0.136 0.000 0.938 183 L CB 0.259 42.397 42.059 0.133 0.000 1.246 183 L HN 0.360 nan 8.230 nan 0.000 0.476 184 T N 1.217 115.804 114.554 0.054 0.000 2.903 184 T HA 0.248 4.597 4.350 -0.000 0.000 0.314 184 T C 0.093 174.806 174.700 0.022 0.000 1.078 184 T CA -0.006 62.112 62.100 0.031 0.000 1.114 184 T CB 0.438 69.321 68.868 0.026 0.000 0.987 184 T HN 0.644 nan 8.240 nan 0.000 0.548 185 E N 1.278 121.486 120.200 0.013 0.000 2.183 185 E HA 0.611 4.960 4.350 -0.000 0.000 0.271 185 E C -0.043 176.554 176.600 -0.004 0.000 0.919 185 E CA -1.088 55.314 56.400 0.002 0.000 0.781 185 E CB 1.916 31.617 29.700 0.001 0.000 1.140 185 E HN 0.915 nan 8.360 nan 0.000 0.402 186 G N 0.548 109.340 108.800 -0.014 0.000 2.695 186 G HA2 0.423 4.383 3.960 -0.000 0.000 0.290 186 G HA3 0.423 4.383 3.960 -0.000 0.000 0.290 186 G C -1.235 173.650 174.900 -0.025 0.000 1.410 186 G CA -0.517 44.577 45.100 -0.009 0.000 0.844 186 G HN 0.314 nan 8.290 nan 0.000 0.478 187 V N 1.006 120.915 119.914 -0.009 0.000 2.406 187 V HA 0.375 4.494 4.120 -0.000 0.000 0.272 187 V C -0.517 175.613 176.094 0.060 0.000 1.043 187 V CA -0.394 61.905 62.300 -0.001 0.000 0.915 187 V CB 0.855 32.677 31.823 -0.002 0.000 0.988 187 V HN 0.563 nan 8.190 nan 0.000 0.466 188 F N 6.605 126.523 119.950 -0.052 0.000 2.404 188 F HA 0.612 5.139 4.527 -0.001 0.000 0.345 188 F C -0.007 175.829 175.800 0.060 0.000 1.110 188 F CA -0.432 57.573 58.000 0.007 0.000 1.130 188 F CB 1.500 40.504 39.000 0.006 0.000 1.129 188 F HN 0.348 nan 8.300 nan 0.000 0.500 189 V N 6.484 126.015 119.914 -0.638 0.000 2.409 189 V HA 0.590 4.710 4.120 -0.000 0.000 0.291 189 V C -0.460 175.249 176.094 -0.641 0.000 1.020 189 V CA -0.120 61.946 62.300 -0.390 0.000 0.848 189 V CB 1.061 32.775 31.823 -0.182 0.000 0.990 189 V HN 0.954 nan 8.190 nan 0.000 0.430 190 S N 5.890 121.443 115.700 -0.244 0.000 2.592 190 S HA 0.607 5.076 4.470 -0.000 0.000 0.271 190 S C -0.783 173.857 174.600 0.067 0.000 1.326 190 S CA -0.285 57.908 58.200 -0.012 0.000 1.024 190 S CB 1.037 64.321 63.200 0.141 0.000 0.921 190 S HN 1.264 nan 8.310 nan 0.000 0.527 191 Y N 2.536 122.828 120.300 -0.013 0.000 2.492 191 Y HA 0.453 5.003 4.550 -0.000 0.000 0.346 191 Y C -2.281 173.659 175.900 0.066 0.000 0.997 191 Y CA -2.150 55.950 58.100 0.001 0.000 1.025 191 Y CB 2.135 40.599 38.460 0.005 0.000 1.263 191 Y HN 0.493 nan 8.280 nan 0.000 0.454 192 P HA 0.052 nan 4.420 nan 0.000 0.215 192 P C 0.522 177.885 177.300 0.106 0.000 1.157 192 P CA 2.178 65.222 63.100 -0.094 0.000 0.863 192 P CB 0.315 31.911 31.700 -0.173 0.000 0.787 193 G N 0.740 109.468 108.800 -0.121 0.000 2.698 193 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.233 193 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.233 193 G C -1.851 173.052 174.900 0.005 0.000 1.352 193 G CA 0.196 45.329 45.100 0.055 0.000 0.879 193 G HN 0.197 nan 8.290 nan 0.000 0.567 194 P HA 0.040 nan 4.420 nan 0.000 0.241 194 P C 0.591 177.678 177.300 -0.355 0.000 1.191 194 P CA 0.760 63.617 63.100 -0.405 0.000 0.771 194 P CB -0.352 31.017 31.700 -0.552 0.000 0.929 195 N N 0.472 119.088 118.700 -0.139 0.000 2.482 195 N HA 0.019 4.758 4.740 -0.000 0.000 0.260 195 N C -0.240 175.250 175.510 -0.033 0.000 1.236 195 N CA -0.212 52.800 53.050 -0.064 0.000 0.938 195 N CB 0.492 39.017 38.487 0.064 0.000 1.128 195 N HN -0.148 nan 8.380 nan 0.000 0.448 196 F N 0.271 120.268 119.950 0.078 0.000 2.375 196 F HA 0.159 4.686 4.527 -0.001 0.000 0.313 196 F C 1.086 176.867 175.800 -0.031 0.000 1.176 196 F CA -0.358 57.659 58.000 0.029 0.000 1.142 196 F CB 0.369 39.363 39.000 -0.010 0.000 1.275 196 F HN 0.417 nan 8.300 nan 0.000 0.544 197 E N -0.356 119.808 120.200 -0.059 0.000 2.390 197 E HA 0.228 4.578 4.350 -0.000 0.000 0.261 197 E C -0.030 176.526 176.600 -0.072 0.000 1.076 197 E CA -0.308 55.904 56.400 -0.313 0.000 0.905 197 E CB 0.211 29.569 29.700 -0.571 0.000 0.984 197 E HN 0.547 nan 8.360 nan 0.000 0.427 198 T N -1.574 112.955 114.554 -0.041 0.000 2.849 198 T HA 0.432 4.782 4.350 -0.000 0.000 0.284 198 T C 1.133 175.814 174.700 -0.033 0.000 1.004 198 T CA -0.343 61.756 62.100 -0.003 0.000 1.021 198 T CB 1.333 70.215 68.868 0.023 0.000 1.013 198 T HN 0.422 nan 8.240 nan 0.000 0.527 199 A N 0.996 123.804 122.820 -0.021 0.000 1.902 199 A HA 0.194 4.514 4.320 -0.000 0.000 0.217 199 A C 2.617 180.186 177.584 -0.025 0.000 1.181 199 A CA 1.664 53.684 52.037 -0.028 0.000 0.623 199 A CB -1.511 17.477 19.000 -0.020 0.000 0.818 199 A HN 1.202 nan 8.150 nan 0.000 0.443 200 A N -0.212 122.601 122.820 -0.012 0.000 1.930 200 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 200 A C 1.897 179.476 177.584 -0.009 0.000 1.175 200 A CA 1.609 53.642 52.037 -0.006 0.000 0.627 200 A CB -0.487 18.516 19.000 0.005 0.000 0.815 200 A HN 0.636 nan 8.150 nan 0.000 0.443 201 E N -0.374 119.819 120.200 -0.012 0.000 2.106 201 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 201 E C 1.796 178.366 176.600 -0.050 0.000 0.984 201 E CA 0.929 57.320 56.400 -0.014 0.000 0.806 201 E CB -0.167 29.528 29.700 -0.009 0.000 0.750 201 E HN 0.511 nan 8.360 nan 0.000 0.458 202 I N 0.876 121.403 120.570 -0.072 0.000 2.252 202 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 202 I C 2.315 178.403 176.117 -0.048 0.000 1.102 202 I CA 1.339 62.594 61.300 -0.076 0.000 1.385 202 I CB -0.790 37.164 38.000 -0.077 0.000 1.064 202 I HN 0.080 nan 8.210 nan 0.000 0.414 203 R N -0.058 120.422 120.500 -0.033 0.000 2.096 203 R HA -0.169 4.170 4.340 -0.000 0.000 0.235 203 R C 2.283 178.572 176.300 -0.018 0.000 1.127 203 R CA 1.246 57.333 56.100 -0.023 0.000 0.968 203 R CB -0.295 29.995 30.300 -0.016 0.000 0.861 203 R HN 0.303 nan 8.270 nan 0.000 0.440 204 M N 0.229 119.820 119.600 -0.015 0.000 2.159 204 M HA -0.188 4.291 4.480 -0.000 0.000 0.263 204 M C 1.774 178.067 176.300 -0.012 0.000 1.063 204 M CA 1.798 57.093 55.300 -0.007 0.000 1.110 204 M CB -0.125 32.477 32.600 0.004 0.000 1.374 204 M HN 0.197 nan 8.290 nan 0.000 0.411 205 M N -0.238 119.348 119.600 -0.024 0.000 2.229 205 M HA -0.206 4.273 4.480 -0.000 0.000 0.264 205 M C 2.057 178.339 176.300 -0.030 0.000 1.063 205 M CA 1.551 56.832 55.300 -0.032 0.000 1.114 205 M CB -0.327 32.238 32.600 -0.058 0.000 1.387 205 M HN 0.376 nan 8.290 nan 0.000 0.420 206 Q N 0.524 120.307 119.800 -0.028 0.000 2.016 206 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 206 Q C 2.036 178.027 176.000 -0.015 0.000 0.978 206 Q CA 1.356 57.145 55.803 -0.022 0.000 0.833 206 Q CB -0.157 28.568 28.738 -0.021 0.000 0.895 206 Q HN 0.501 nan 8.270 nan 0.000 0.427 207 I N 0.298 120.860 120.570 -0.012 0.000 2.248 207 I HA -0.294 3.876 4.170 -0.000 0.000 0.248 207 I C 1.930 178.044 176.117 -0.006 0.000 1.107 207 I CA 0.957 62.253 61.300 -0.008 0.000 1.373 207 I CB -0.113 37.883 38.000 -0.006 0.000 1.055 207 I HN 0.211 nan 8.210 nan 0.000 0.418 208 I N 0.345 120.912 120.570 -0.006 0.000 3.291 208 I HA -0.036 4.133 4.170 -0.000 0.000 0.279 208 I C 1.527 177.642 176.117 -0.003 0.000 1.294 208 I CA 0.977 62.276 61.300 -0.003 0.000 1.428 208 I CB -0.276 37.724 38.000 -0.001 0.000 1.070 208 I HN 0.385 nan 8.210 nan 0.000 0.478 209 G N -0.337 108.459 108.800 -0.008 0.000 2.138 209 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.193 209 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.193 209 G C 0.645 175.539 174.900 -0.010 0.000 0.998 209 G CA -0.231 44.865 45.100 -0.007 0.000 0.668 209 G HN 0.713 nan 8.290 nan 0.000 0.516 210 G N -0.862 107.926 108.800 -0.019 0.000 2.448 210 G HA2 0.537 4.496 3.960 -0.000 0.000 0.285 210 G HA3 0.537 4.496 3.960 -0.000 0.000 0.285 210 G C 0.286 175.168 174.900 -0.029 0.000 1.176 210 G CA 0.320 45.401 45.100 -0.030 0.000 0.852 210 G HN 0.063 nan 8.290 nan 0.000 0.530 211 D N -0.639 119.747 120.400 -0.023 0.000 2.469 211 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 211 D C 0.519 176.815 176.300 -0.007 0.000 1.087 211 D CA 0.564 54.557 54.000 -0.011 0.000 0.876 211 D CB 1.285 42.086 40.800 0.002 0.000 1.160 211 D HN 0.163 nan 8.370 nan 0.000 0.497 212 V N 1.057 120.963 119.914 -0.014 0.000 2.876 212 V HA 0.510 4.629 4.120 -0.000 0.000 0.312 212 V C -0.654 175.327 176.094 -0.187 0.000 1.085 212 V CA -0.975 61.326 62.300 0.001 0.000 0.945 212 V CB 3.163 35.088 31.823 0.170 0.000 1.017 212 V HN -0.165 nan 8.190 nan 0.000 0.428 213 V N 2.162 121.973 119.914 -0.173 0.000 2.709 213 V HA 1.036 5.156 4.120 -0.000 0.000 0.308 213 V C 0.010 176.021 176.094 -0.138 0.000 1.062 213 V CA 0.669 62.778 62.300 -0.319 0.000 0.901 213 V CB 1.664 33.380 31.823 -0.178 0.000 1.003 213 V HN 1.219 nan 8.190 nan 0.000 0.425 214 G N 4.409 113.090 108.800 -0.200 0.000 2.600 214 G HA2 0.451 4.411 3.960 -0.000 0.000 0.293 214 G HA3 0.451 4.411 3.960 -0.000 0.000 0.293 214 G C -0.582 174.554 174.900 0.393 0.000 1.408 214 G CA -0.562 44.725 45.100 0.312 0.000 0.782 214 G HN 0.660 nan 8.290 nan 0.000 0.482 215 M N 0.925 120.805 119.600 0.466 0.000 2.404 215 M HA 0.265 4.745 4.480 -0.000 0.000 0.271 215 M C 0.872 177.434 176.300 0.436 0.000 1.128 215 M CA -0.066 55.501 55.300 0.446 0.000 0.982 215 M CB 0.462 33.350 32.600 0.481 0.000 1.445 215 M HN 0.568 nan 8.290 nan 0.000 0.495 216 S N -2.004 113.964 115.700 0.446 0.000 3.605 216 S HA 0.700 5.170 4.470 -0.000 0.000 0.301 216 S C 0.923 175.594 174.600 0.119 0.000 1.083 216 S CA -0.198 58.147 58.200 0.242 0.000 1.109 216 S CB 1.694 65.005 63.200 0.185 0.000 1.364 216 S HN 0.011 nan 8.310 nan 0.000 0.758 217 V N -0.903 118.985 119.914 -0.042 0.000 0.558 217 V HA -0.351 3.769 4.120 -0.000 0.000 0.092 217 V C 1.992 178.042 176.094 -0.075 0.000 2.022 217 V CA 1.871 64.075 62.300 -0.160 0.000 3.478 217 V CB -2.414 29.030 31.823 -0.631 0.000 0.770 217 V HN 0.754 nan 8.190 nan 0.000 0.801 218 V N 1.425 121.310 119.914 -0.048 0.000 2.282 218 V HA -0.229 3.891 4.120 -0.000 0.000 0.249 218 V C 0.292 176.352 176.094 -0.057 0.000 1.057 218 V CA 3.369 65.588 62.300 -0.135 0.000 1.032 218 V CB -1.680 30.012 31.823 -0.218 0.000 0.645 218 V HN 0.564 nan 8.190 nan 0.000 0.447 219 P HA -0.127 nan 4.420 nan 0.000 0.214 219 P C 1.532 178.807 177.300 -0.042 0.000 1.163 219 P CA 1.381 64.460 63.100 -0.034 0.000 0.883 219 P CB -0.016 31.661 31.700 -0.038 0.000 0.788 220 E N -0.637 119.530 120.200 -0.056 0.000 2.058 220 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 220 E C 2.038 178.618 176.600 -0.034 0.000 0.997 220 E CA 1.094 57.459 56.400 -0.058 0.000 0.801 220 E CB -1.382 28.293 29.700 -0.042 0.000 0.746 220 E HN 0.006 nan 8.360 nan 0.000 0.450 221 V N 0.876 120.778 119.914 -0.020 0.000 2.295 221 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 221 V C 2.203 178.321 176.094 0.041 0.000 1.049 221 V CA 1.608 63.892 62.300 -0.026 0.000 1.024 221 V CB -0.423 31.383 31.823 -0.028 0.000 0.648 221 V HN 0.254 nan 8.190 nan 0.000 0.447 222 I N 0.006 120.646 120.570 0.116 0.000 2.286 222 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 222 I C 2.535 178.749 176.117 0.162 0.000 1.115 222 I CA 1.476 62.909 61.300 0.223 0.000 1.392 222 I CB -0.340 37.800 38.000 0.234 0.000 1.065 222 I HN 0.261 nan 8.210 nan 0.000 0.418 223 S N 0.748 116.471 115.700 0.037 0.000 2.382 223 S HA -0.160 4.310 4.470 -0.000 0.000 0.228 223 S C 2.244 176.810 174.600 -0.058 0.000 1.027 223 S CA 1.295 59.466 58.200 -0.048 0.000 0.991 223 S CB -0.318 62.815 63.200 -0.111 0.000 0.823 223 S HN 0.553 nan 8.310 nan 0.000 0.469 224 A N 2.220 125.018 122.820 -0.037 0.000 1.898 224 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 224 A C 2.142 179.699 177.584 -0.047 0.000 1.181 224 A CA 1.030 53.044 52.037 -0.039 0.000 0.620 224 A CB -0.349 18.632 19.000 -0.032 0.000 0.819 224 A HN 0.241 nan 8.150 nan 0.000 0.442 225 R N -0.601 119.892 120.500 -0.010 0.000 2.092 225 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 225 R C 2.080 178.277 176.300 -0.173 0.000 1.119 225 R CA 1.430 57.535 56.100 0.009 0.000 0.970 225 R CB -1.310 29.097 30.300 0.177 0.000 0.864 225 R HN 0.851 nan 8.270 nan 0.000 0.440 226 H N 0.757 119.500 119.070 -0.545 0.000 2.319 226 H HA -0.127 4.428 4.556 -0.001 0.000 0.299 226 H C 1.097 176.150 175.328 -0.459 0.000 1.092 226 H CA 2.015 57.441 56.048 -1.037 0.000 1.302 226 H CB 0.202 29.364 29.762 -1.000 0.000 1.373 226 H HN 0.327 nan 8.280 nan 0.000 0.497 227 C N 0.982 120.106 119.300 -0.294 0.000 2.480 227 C HA 0.225 4.685 4.460 -0.000 0.000 0.317 227 C C 0.423 175.342 174.990 -0.118 0.000 1.300 227 C CA 0.028 58.933 59.018 -0.189 0.000 1.706 227 C CB -1.545 26.184 27.740 -0.017 0.000 1.840 227 C HN 0.618 nan 8.230 nan 0.000 0.596 228 D N 0.065 120.383 120.400 -0.137 0.000 2.697 228 D HA -0.192 4.448 4.640 -0.000 0.000 0.238 228 D C -0.415 175.870 176.300 -0.025 0.000 1.152 228 D CA 0.599 54.557 54.000 -0.069 0.000 0.666 228 D CB -1.122 39.638 40.800 -0.067 0.000 1.037 228 D HN 0.760 nan 8.370 nan 0.000 0.423 229 L N 1.017 122.229 121.223 -0.018 0.000 2.313 229 L HA 0.373 4.712 4.340 -0.000 0.000 0.283 229 L C 0.608 177.482 176.870 0.007 0.000 1.013 229 L CA -0.878 53.967 54.840 0.007 0.000 0.816 229 L CB 0.953 43.021 42.059 0.015 0.000 1.236 229 L HN -0.029 nan 8.230 nan 0.000 0.419 230 K N 2.606 123.032 120.400 0.043 0.000 2.258 230 K HA 0.411 4.731 4.320 -0.000 0.000 0.264 230 K C -0.888 175.721 176.600 0.015 0.000 1.007 230 K CA -0.359 55.973 56.287 0.074 0.000 0.941 230 K CB 1.492 34.136 32.500 0.239 0.000 0.966 230 K HN 0.317 nan 8.250 nan 0.000 0.480 231 V N 2.116 122.019 119.914 -0.020 0.000 2.823 231 V HA 0.424 4.543 4.120 -0.000 0.000 0.312 231 V C -0.779 175.244 176.094 -0.118 0.000 1.072 231 V CA -0.898 61.326 62.300 -0.128 0.000 0.937 231 V CB 2.147 33.816 31.823 -0.256 0.000 1.013 231 V HN 0.461 nan 8.190 nan 0.000 0.430 232 V N 1.780 121.550 119.914 -0.239 0.000 2.789 232 V HA 0.997 5.116 4.120 -0.000 0.000 0.311 232 V C -0.224 175.638 176.094 -0.386 0.000 1.073 232 V CA -0.596 61.469 62.300 -0.391 0.000 0.921 232 V CB 1.707 32.973 31.823 -0.928 0.000 1.009 232 V HN 1.165 nan 8.190 nan 0.000 0.426 233 A N 3.109 125.777 122.820 -0.253 0.000 2.540 233 A HA 0.885 5.204 4.320 -0.000 0.000 0.297 233 A C -1.505 176.042 177.584 -0.061 0.000 1.056 233 A CA -0.516 51.458 52.037 -0.104 0.000 0.700 233 A CB 2.007 21.076 19.000 0.116 0.000 1.280 233 A HN 0.885 nan 8.150 nan 0.000 0.398 234 V N 1.343 121.302 119.914 0.075 0.000 2.638 234 V HA 0.655 4.775 4.120 -0.000 0.000 0.306 234 V C 0.007 176.222 176.094 0.201 0.000 1.052 234 V CA -0.592 61.776 62.300 0.113 0.000 0.885 234 V CB 2.158 34.068 31.823 0.145 0.000 0.999 234 V HN 0.904 nan 8.190 nan 0.000 0.424 235 S N 2.677 118.432 115.700 0.091 0.000 2.475 235 S HA 0.772 5.242 4.470 -0.000 0.000 0.298 235 S C 0.095 174.743 174.600 0.080 0.000 1.119 235 S CA -0.447 57.846 58.200 0.155 0.000 1.085 235 S CB 1.749 65.057 63.200 0.179 0.000 1.028 235 S HN 1.089 nan 8.310 nan 0.000 0.489 236 A N 3.533 126.469 122.820 0.193 0.000 2.260 236 A HA 0.525 4.845 4.320 -0.000 0.000 0.312 236 A C -0.053 177.596 177.584 0.107 0.000 1.321 236 A CA -0.614 51.499 52.037 0.126 0.000 0.928 236 A CB -0.156 19.028 19.000 0.306 0.000 1.158 236 A HN 0.700 nan 8.150 nan 0.000 0.542 237 I N 4.077 124.675 120.570 0.047 0.000 2.505 237 I HA 0.048 4.218 4.170 -0.000 0.000 0.287 237 I C 1.645 177.788 176.117 0.043 0.000 1.104 237 I CA 0.648 61.979 61.300 0.052 0.000 1.387 237 I CB 0.115 38.129 38.000 0.024 0.000 1.404 237 I HN 0.795 nan 8.210 nan 0.000 0.528 238 T N 2.585 117.172 114.554 0.055 0.000 3.014 238 T HA 0.151 4.501 4.350 -0.000 0.000 0.250 238 T C 0.544 175.247 174.700 0.004 0.000 1.060 238 T CA -0.116 62.005 62.100 0.034 0.000 1.040 238 T CB 0.190 69.090 68.868 0.052 0.000 0.971 238 T HN 0.721 nan 8.240 nan 0.000 0.497 239 N N -0.395 118.306 118.700 0.001 0.000 3.373 239 N HA 0.195 4.935 4.740 -0.000 0.000 0.275 239 N C -1.561 173.936 175.510 -0.022 0.000 1.489 239 N CA -0.844 52.190 53.050 -0.027 0.000 0.872 239 N CB 0.632 39.080 38.487 -0.065 0.000 1.555 239 N HN -0.083 nan 8.380 nan 0.000 0.500 240 M N 1.112 120.689 119.600 -0.038 0.000 2.233 240 M HA 0.474 4.954 4.480 -0.000 0.000 0.355 240 M C 0.784 177.053 176.300 -0.052 0.000 1.191 240 M CA -0.408 54.870 55.300 -0.036 0.000 1.101 240 M CB 0.767 33.346 32.600 -0.036 0.000 1.592 240 M HN 0.776 nan 8.290 nan 0.000 0.461 241 A N 2.187 124.979 122.820 -0.045 0.000 2.475 241 A HA 0.119 4.439 4.320 -0.000 0.000 0.239 241 A C 0.314 177.854 177.584 -0.072 0.000 1.087 241 A CA -0.191 51.810 52.037 -0.060 0.000 0.779 241 A CB -0.064 18.900 19.000 -0.061 0.000 1.036 241 A HN 0.775 nan 8.150 nan 0.000 0.506 242 E N -0.156 119.994 120.200 -0.083 0.000 2.608 242 E HA 0.309 4.658 4.350 -0.000 0.000 0.259 242 E C 1.272 177.838 176.600 -0.057 0.000 0.951 242 E CA 1.804 58.157 56.400 -0.077 0.000 0.945 242 E CB -0.268 29.393 29.700 -0.065 0.000 0.916 242 E HN 1.710 nan 8.360 nan 0.000 0.477 243 G N 3.587 112.357 108.800 -0.050 0.000 2.199 243 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.254 243 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.254 243 G C 0.728 175.608 174.900 -0.035 0.000 0.982 243 G CA 0.372 45.450 45.100 -0.037 0.000 0.632 243 G HN 0.497 nan 8.290 nan 0.000 0.529 244 L N 1.029 122.228 121.223 -0.040 0.000 2.607 244 L HA 0.430 4.770 4.340 -0.000 0.000 0.228 244 L C 1.319 178.170 176.870 -0.032 0.000 1.123 244 L CA 0.822 55.642 54.840 -0.034 0.000 0.890 244 L CB 0.022 42.061 42.059 -0.034 0.000 1.103 244 L HN 0.579 nan 8.230 nan 0.000 0.468 245 S N -2.441 113.237 115.700 -0.037 0.000 2.672 245 S HA 0.195 4.665 4.470 -0.000 0.000 0.271 245 S C -0.395 174.183 174.600 -0.037 0.000 1.171 245 S CA -0.383 57.796 58.200 -0.035 0.000 0.817 245 S CB 1.291 64.469 63.200 -0.037 0.000 1.150 245 S HN 0.159 nan 8.310 nan 0.000 0.478 246 D N -0.172 120.209 120.400 -0.033 0.000 2.350 246 D HA 0.220 4.859 4.640 -0.000 0.000 0.213 246 D C 0.228 176.506 176.300 -0.037 0.000 1.031 246 D CA -0.139 53.842 54.000 -0.031 0.000 0.861 246 D CB -0.040 40.745 40.800 -0.024 0.000 0.926 246 D HN 0.314 nan 8.370 nan 0.000 0.520 247 V N 1.140 121.026 119.914 -0.046 0.000 2.555 247 V HA 0.020 4.140 4.120 -0.000 0.000 0.286 247 V C 0.594 176.643 176.094 -0.075 0.000 1.044 247 V CA -0.567 61.700 62.300 -0.056 0.000 1.026 247 V CB 1.089 32.876 31.823 -0.060 0.000 0.981 247 V HN 0.138 nan 8.190 nan 0.000 0.480 248 K N 5.122 125.480 120.400 -0.071 0.000 2.276 248 K HA 0.430 4.750 4.320 -0.000 0.000 0.283 248 K C -0.718 175.802 176.600 -0.133 0.000 1.044 248 K CA -0.470 55.766 56.287 -0.084 0.000 0.944 248 K CB 0.522 32.990 32.500 -0.052 0.000 1.012 248 K HN 0.557 nan 8.250 nan 0.000 0.472 249 L N 3.317 124.411 121.223 -0.215 0.000 2.334 249 L HA 0.353 4.692 4.340 -0.000 0.000 0.277 249 L C 0.058 176.738 176.870 -0.317 0.000 1.075 249 L CA -0.385 54.213 54.840 -0.403 0.000 0.804 249 L CB 1.377 42.964 42.059 -0.787 0.000 1.174 249 L HN 0.792 nan 8.230 nan 0.000 0.438 250 S N -1.197 114.374 115.700 -0.214 0.000 2.611 250 S HA 0.195 4.665 4.470 -0.000 0.000 0.268 250 S C 0.245 174.990 174.600 0.242 0.000 1.156 250 S CA -0.816 57.449 58.200 0.107 0.000 0.817 250 S CB 1.320 64.568 63.200 0.080 0.000 1.122 250 S HN 0.699 nan 8.310 nan 0.000 0.466 251 H N 0.385 119.596 119.070 0.235 0.000 2.462 251 H HA 0.070 4.626 4.556 -0.001 0.000 0.292 251 H C 1.991 177.391 175.328 0.121 0.000 1.049 251 H CA 1.390 57.562 56.048 0.206 0.000 1.334 251 H CB -0.116 29.741 29.762 0.158 0.000 1.404 251 H HN 0.764 nan 8.280 nan 0.000 0.544 252 A N 0.494 123.374 122.820 0.099 0.000 1.969 252 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 252 A C 2.268 179.833 177.584 -0.033 0.000 1.169 252 A CA 1.507 53.549 52.037 0.008 0.000 0.635 252 A CB -0.333 18.686 19.000 0.032 0.000 0.810 252 A HN 0.469 nan 8.150 nan 0.000 0.445 253 Q N -1.126 118.662 119.800 -0.020 0.000 2.389 253 Q HA -0.010 4.329 4.340 -0.000 0.000 0.204 253 Q C 1.673 177.647 176.000 -0.043 0.000 0.944 253 Q CA 1.603 57.383 55.803 -0.039 0.000 0.908 253 Q CB -0.172 28.534 28.738 -0.053 0.000 1.002 253 Q HN 0.495 nan 8.270 nan 0.000 0.493 254 T N 0.051 114.579 114.554 -0.043 0.000 2.937 254 T HA 0.068 4.417 4.350 -0.000 0.000 0.260 254 T C 1.426 176.084 174.700 -0.069 0.000 1.051 254 T CA 0.633 62.717 62.100 -0.026 0.000 1.141 254 T CB 0.044 68.939 68.868 0.044 0.000 0.879 254 T HN 0.223 nan 8.240 nan 0.000 0.459 255 L N 0.572 121.705 121.223 -0.150 0.000 2.131 255 L HA 0.094 4.433 4.340 -0.000 0.000 0.206 255 L C 2.935 179.765 176.870 -0.067 0.000 1.087 255 L CA 0.829 55.591 54.840 -0.130 0.000 0.767 255 L CB -0.499 41.452 42.059 -0.179 0.000 0.917 255 L HN 0.214 nan 8.230 nan 0.000 0.441 256 A N 0.179 122.964 122.820 -0.059 0.000 1.855 256 A HA -0.090 4.229 4.320 -0.000 0.000 0.215 256 A C 2.353 179.922 177.584 -0.025 0.000 1.191 256 A CA 1.540 53.554 52.037 -0.039 0.000 0.613 256 A CB -0.678 18.300 19.000 -0.035 0.000 0.829 256 A HN 0.346 nan 8.150 nan 0.000 0.442 257 A N -0.652 122.156 122.820 -0.020 0.000 2.235 257 A HA 0.435 4.755 4.320 -0.000 0.000 0.208 257 A C 1.934 179.521 177.584 0.006 0.000 1.172 257 A CA 1.126 53.157 52.037 -0.009 0.000 0.786 257 A CB -0.640 18.353 19.000 -0.011 0.000 0.804 257 A HN 0.969 nan 8.150 nan 0.000 0.479 258 A N -0.730 122.098 122.820 0.012 0.000 2.238 258 A HA 0.186 4.505 4.320 -0.000 0.000 0.208 258 A C 1.606 179.209 177.584 0.031 0.000 1.177 258 A CA 1.250 53.310 52.037 0.039 0.000 0.804 258 A CB -0.197 18.828 19.000 0.042 0.000 0.823 258 A HN 0.447 nan 8.150 nan 0.000 0.482 259 E N -0.493 119.713 120.200 0.009 0.000 2.307 259 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 259 E C 1.609 178.209 176.600 -0.001 0.000 0.975 259 E CA 0.230 56.630 56.400 0.001 0.000 0.878 259 E CB -0.201 29.493 29.700 -0.010 0.000 0.845 259 E HN 0.578 nan 8.360 nan 0.000 0.488 260 L N 0.308 121.529 121.223 -0.004 0.000 2.083 260 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 260 L C 2.012 178.867 176.870 -0.024 0.000 1.083 260 L CA 1.572 56.405 54.840 -0.012 0.000 0.752 260 L CB -0.290 41.761 42.059 -0.013 0.000 0.899 260 L HN 0.102 nan 8.230 nan 0.000 0.433 261 S N -1.508 114.181 115.700 -0.017 0.000 2.548 261 S HA -0.006 4.463 4.470 -0.000 0.000 0.215 261 S C 1.745 176.349 174.600 0.008 0.000 0.976 261 S CA -0.130 58.042 58.200 -0.046 0.000 0.908 261 S CB 0.035 63.208 63.200 -0.046 0.000 0.781 261 S HN 0.262 nan 8.310 nan 0.000 0.519 262 K N 1.276 121.701 120.400 0.042 0.000 2.044 262 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 262 K C 2.300 178.928 176.600 0.046 0.000 1.049 262 K CA 1.665 57.988 56.287 0.061 0.000 0.927 262 K CB -0.152 32.358 32.500 0.017 0.000 0.713 262 K HN 0.196 nan 8.250 nan 0.000 0.443 263 Q N 0.881 120.687 119.800 0.009 0.000 2.079 263 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 263 Q C 1.664 177.669 176.000 0.008 0.000 0.974 263 Q CA 1.497 57.309 55.803 0.014 0.000 0.840 263 Q CB -0.243 28.502 28.738 0.011 0.000 0.898 263 Q HN 0.299 nan 8.270 nan 0.000 0.430 264 N N -0.602 118.038 118.700 -0.100 0.000 2.166 264 N HA -0.128 4.611 4.740 -0.000 0.000 0.186 264 N C 1.340 176.720 175.510 -0.216 0.000 1.019 264 N CA 0.734 53.580 53.050 -0.340 0.000 0.856 264 N CB -0.344 37.603 38.487 -0.900 0.000 0.993 264 N HN 0.191 nan 8.380 nan 0.000 0.426 265 F N 1.767 121.593 119.950 -0.207 0.000 2.113 265 F HA 0.050 4.577 4.527 0.000 0.000 0.297 265 F C 2.181 177.965 175.800 -0.027 0.000 1.103 265 F CA 0.515 58.461 58.000 -0.089 0.000 1.248 265 F CB -0.580 38.381 39.000 -0.065 0.000 0.999 265 F HN -0.073 nan 8.300 nan 0.000 0.475 266 I N 0.049 120.730 120.570 0.185 0.000 2.127 266 I HA -0.397 3.773 4.170 -0.000 0.000 0.241 266 I C 1.950 178.136 176.117 0.116 0.000 1.075 266 I CA 1.984 63.324 61.300 0.068 0.000 1.334 266 I CB -0.748 37.258 38.000 0.010 0.000 1.040 266 I HN 0.185 nan 8.210 nan 0.000 0.405 267 N N 0.659 119.452 118.700 0.156 0.000 2.166 267 N HA -0.214 4.525 4.740 -0.000 0.000 0.186 267 N C 1.838 177.512 175.510 0.274 0.000 1.019 267 N CA 0.870 54.039 53.050 0.200 0.000 0.856 267 N CB -0.153 38.480 38.487 0.242 0.000 0.993 267 N HN 0.198 nan 8.380 nan 0.000 0.426 268 L N 1.245 122.693 121.223 0.376 0.000 2.017 268 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 268 L C 1.821 178.916 176.870 0.375 0.000 1.073 268 L CA 1.433 56.535 54.840 0.436 0.000 0.745 268 L CB -0.366 42.003 42.059 0.517 0.000 0.894 268 L HN 0.169 nan 8.230 nan 0.000 0.432 269 I N -1.377 119.372 120.570 0.299 0.000 2.179 269 I HA -0.358 3.811 4.170 -0.000 0.000 0.242 269 I C 2.497 178.732 176.117 0.196 0.000 1.088 269 I CA 1.422 62.820 61.300 0.164 0.000 1.357 269 I CB -0.403 37.533 38.000 -0.108 0.000 1.051 269 I HN 0.376 nan 8.210 nan 0.000 0.409 270 C N 0.688 120.066 119.300 0.129 0.000 2.435 270 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 270 C C 2.904 177.988 174.990 0.156 0.000 1.321 270 C CA 1.083 60.167 59.018 0.110 0.000 1.752 270 C CB -1.635 26.142 27.740 0.061 0.000 1.959 270 C HN 0.685 nan 8.230 nan 0.000 0.500 271 G N -0.768 108.148 108.800 0.195 0.000 2.422 271 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.218 271 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.218 271 G C 1.388 176.419 174.900 0.219 0.000 1.140 271 G CA 0.572 45.779 45.100 0.178 0.000 0.775 271 G HN 0.509 nan 8.290 nan 0.000 0.545 272 F N 0.714 120.764 119.950 0.167 0.000 2.146 272 F HA 0.037 4.563 4.527 -0.001 0.000 0.298 272 F C 2.263 178.158 175.800 0.159 0.000 1.096 272 F CA 0.718 58.835 58.000 0.194 0.000 1.275 272 F CB -0.102 39.087 39.000 0.314 0.000 1.008 272 F HN 0.021 nan 8.300 nan 0.000 0.480 273 L N 1.126 122.499 121.223 0.251 0.000 2.012 273 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 273 L C 2.668 179.540 176.870 0.004 0.000 1.073 273 L CA 1.877 56.786 54.840 0.115 0.000 0.748 273 L CB -1.436 40.737 42.059 0.189 0.000 0.891 273 L HN 0.213 nan 8.230 nan 0.000 0.431 274 R N -0.086 120.438 120.500 0.039 0.000 2.103 274 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 274 R C 2.078 178.365 176.300 -0.021 0.000 1.142 274 R CA 1.754 57.866 56.100 0.019 0.000 0.960 274 R CB -0.090 30.234 30.300 0.039 0.000 0.858 274 R HN 0.305 nan 8.270 nan 0.000 0.439 275 K N -0.115 120.251 120.400 -0.055 0.000 2.432 275 K HA -0.007 4.313 4.320 -0.000 0.000 0.196 275 K C 1.722 178.243 176.600 -0.133 0.000 1.038 275 K CA 0.539 56.778 56.287 -0.080 0.000 0.986 275 K CB 0.155 32.620 32.500 -0.058 0.000 0.782 275 K HN 0.337 nan 8.250 nan 0.000 0.485 276 I N 0.365 120.813 120.570 -0.203 0.000 4.070 276 I HA 0.070 4.240 4.170 -0.000 0.000 0.328 276 I C 0.636 176.709 176.117 -0.073 0.000 1.298 276 I CA -0.075 61.122 61.300 -0.171 0.000 1.173 276 I CB 0.103 37.905 38.000 -0.330 0.000 1.051 276 I HN -0.046 nan 8.210 nan 0.000 0.409 277 A N 0.000 122.791 122.820 -0.048 0.000 2.254 277 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 277 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 277 A CB 0.000 19.003 19.000 0.005 0.000 0.831 277 A HN 0.000 nan 8.150 nan 0.000 0.486