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 3or1_1_E DATA FIRST_RESID 2 DATA SEQUENCE AFISSGYNPA KPMENRITDI GPRKFTEFFP PVIAKNAGNW DYHEILEPGI DATA SEQUENCE LVHVAKNGDK VFTVRCGAAR LMSTSHIREA CEIAKKFCNG HLRFTTRNNI DATA SEQUENCE EFMVDNEETL KALVADLKTR KFAAGSFKFP IGGTGASISN IVHTQGWVYC DATA SEQUENCE HTPATDASGP VKAVMDELFE EFTSMRLPAI VRVSLACCIN MCGAVHCSDI DATA SEQUENCE GLVGIHRKPP MIDHENLAEL cEIPLAVAAC PTAAVKPITA EVNGQKVKSV DATA SEQUENCE AINNDRCMYC GNCYTMcPAL PLSDGTGDGI AIMVGGKISN RIKVPSFSKV DATA SEQUENCE VVAFVPNEPP RWPTMAKIVK KIVEVYAEDA RKYERIGDWI HRIGWETFYE DATA SEQUENCE KTGLEFSHHC IDDFRDPAYY TWRQSTQFKF VSFDS 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.651 177.584 0.112 0.000 1.274 2 A CA 0.000 52.085 52.037 0.080 0.000 0.836 2 A CB 0.000 19.034 19.000 0.056 0.000 0.831 3 F N 2.463 122.424 119.950 0.018 0.000 2.413 3 F HA 0.575 5.070 4.527 -0.054 0.000 0.359 3 F C -0.198 175.617 175.800 0.024 0.000 1.122 3 F CA -0.759 57.255 58.000 0.023 0.000 1.160 3 F CB 0.563 39.578 39.000 0.025 0.000 1.146 3 F HN 0.336 nan 8.300 nan 0.000 0.514 4 I N 5.804 126.112 120.570 -0.437 0.000 2.282 4 I HA 0.107 4.245 4.170 -0.054 0.000 0.290 4 I C 0.458 176.325 176.117 -0.416 0.000 1.090 4 I CA -0.133 61.000 61.300 -0.278 0.000 1.231 4 I CB 0.199 38.085 38.000 -0.190 0.000 1.434 4 I HN 0.470 nan 8.210 nan 0.000 0.487 5 S N 3.682 119.292 115.700 -0.150 0.000 2.592 5 S HA 0.181 4.619 4.470 -0.054 0.000 0.271 5 S C 1.373 175.982 174.600 0.015 0.000 1.326 5 S CA -0.129 58.078 58.200 0.011 0.000 1.024 5 S CB 0.863 64.225 63.200 0.270 0.000 0.921 5 S HN 0.708 nan 8.310 nan 0.000 0.527 6 S N 2.718 118.455 115.700 0.061 0.000 2.501 6 S HA 0.332 4.769 4.470 -0.054 0.000 0.220 6 S C 1.375 176.027 174.600 0.088 0.000 0.997 6 S CA 0.551 58.784 58.200 0.055 0.000 0.919 6 S CB 0.088 63.322 63.200 0.057 0.000 0.778 6 S HN 1.658 nan 8.310 nan 0.000 0.523 7 G N 0.016 108.894 108.800 0.129 0.000 2.336 7 G HA2 -0.197 3.731 3.960 -0.054 0.000 0.194 7 G HA3 -0.197 3.731 3.960 -0.054 0.000 0.194 7 G C -0.074 174.907 174.900 0.135 0.000 0.999 7 G CA -0.221 44.944 45.100 0.108 0.000 0.669 7 G HN 0.610 nan 8.290 nan 0.000 0.482 8 Y N 2.186 122.525 120.300 0.065 0.000 2.702 8 Y HA 0.466 4.984 4.550 -0.054 0.000 0.336 8 Y C 0.226 176.167 175.900 0.067 0.000 1.235 8 Y CA 0.426 58.564 58.100 0.063 0.000 1.492 8 Y CB 0.617 39.120 38.460 0.072 0.000 1.308 8 Y HN 0.152 nan 8.280 nan 0.000 0.589 9 N N 8.171 126.422 118.700 -0.748 0.000 2.558 9 N HA 0.272 4.980 4.740 -0.054 0.000 0.242 9 N C -2.156 172.785 175.510 -0.948 0.000 0.979 9 N CA -2.639 50.008 53.050 -0.671 0.000 0.931 9 N CB 1.369 39.673 38.487 -0.306 0.000 1.122 9 N HN 0.431 nan 8.380 nan 0.000 0.508 10 P HA -0.073 nan 4.420 nan 0.000 0.225 10 P C 0.692 177.874 177.300 -0.196 0.000 1.148 10 P CA 0.660 63.515 63.100 -0.408 0.000 0.779 10 P CB 0.410 32.051 31.700 -0.097 0.000 0.780 11 A N 0.309 123.012 122.820 -0.194 0.000 2.016 11 A HA -0.014 4.273 4.320 -0.054 0.000 0.217 11 A C 1.367 178.894 177.584 -0.094 0.000 1.162 11 A CA 0.953 52.923 52.037 -0.111 0.000 0.662 11 A CB -0.343 18.600 19.000 -0.096 0.000 0.812 11 A HN 0.168 nan 8.150 nan 0.000 0.450 12 K N -0.688 119.633 120.400 -0.132 0.000 3.029 12 K HA 0.250 4.537 4.320 -0.054 0.000 0.169 12 K C -2.503 174.040 176.600 -0.094 0.000 1.090 12 K CA -1.447 54.789 56.287 -0.084 0.000 0.883 12 K CB 1.424 33.883 32.500 -0.069 0.000 1.080 12 K HN 0.030 nan 8.250 nan 0.000 0.613 13 P HA -0.164 nan 4.420 nan 0.000 0.218 13 P C 0.886 178.265 177.300 0.132 0.000 1.146 13 P CA 1.201 64.352 63.100 0.085 0.000 0.813 13 P CB 0.191 31.998 31.700 0.180 0.000 0.778 14 M N -1.554 118.085 119.600 0.065 0.000 2.556 14 M HA 0.104 4.551 4.480 -0.054 0.000 0.245 14 M C 0.542 176.869 176.300 0.045 0.000 1.128 14 M CA 0.216 55.551 55.300 0.060 0.000 1.069 14 M CB -1.063 31.562 32.600 0.042 0.000 1.469 14 M HN 0.029 nan 8.290 nan 0.000 0.494 15 E N 1.978 122.195 120.200 0.028 0.000 2.344 15 E HA 0.053 4.371 4.350 -0.054 0.000 0.270 15 E C 0.228 176.851 176.600 0.039 0.000 1.021 15 E CA -0.085 56.327 56.400 0.019 0.000 0.887 15 E CB 0.305 30.001 29.700 -0.007 0.000 0.997 15 E HN 0.244 nan 8.360 nan 0.000 0.429 16 N N 1.980 120.701 118.700 0.036 0.000 2.800 16 N HA -0.226 4.482 4.740 -0.054 0.000 0.250 16 N C -0.450 175.096 175.510 0.060 0.000 1.078 16 N CA 0.839 53.915 53.050 0.044 0.000 0.804 16 N CB -0.816 37.697 38.487 0.045 0.000 1.135 16 N HN 0.494 nan 8.380 nan 0.000 0.565 17 R N 1.079 121.617 120.500 0.062 0.000 2.265 17 R HA 0.469 4.777 4.340 -0.054 0.000 0.314 17 R C -0.021 176.306 176.300 0.044 0.000 1.053 17 R CA -0.169 55.972 56.100 0.068 0.000 0.931 17 R CB 0.504 30.849 30.300 0.076 0.000 1.024 17 R HN 0.121 nan 8.270 nan 0.000 0.457 18 I N 4.427 125.020 120.570 0.038 0.000 2.377 18 I HA 0.298 4.435 4.170 -0.054 0.000 0.293 18 I C 0.004 176.133 176.117 0.021 0.000 0.987 18 I CA -0.462 60.854 61.300 0.026 0.000 1.185 18 I CB 1.991 40.005 38.000 0.024 0.000 1.341 18 I HN 0.766 nan 8.210 nan 0.000 0.455 19 T N -0.024 114.540 114.554 0.017 0.000 2.864 19 T HA 0.344 4.662 4.350 -0.054 0.000 0.299 19 T C -0.542 174.165 174.700 0.012 0.000 1.166 19 T CA -0.754 61.354 62.100 0.014 0.000 1.007 19 T CB 1.936 70.813 68.868 0.015 0.000 1.219 19 T HN 0.646 nan 8.240 nan 0.000 0.506 20 D N 0.314 120.720 120.400 0.010 0.000 2.723 20 D HA -0.141 4.467 4.640 -0.054 0.000 0.236 20 D C 0.998 177.304 176.300 0.010 0.000 1.138 20 D CA 1.069 55.075 54.000 0.010 0.000 0.676 20 D CB -1.319 39.487 40.800 0.010 0.000 1.069 20 D HN 0.821 nan 8.370 nan 0.000 0.430 21 I N -3.930 116.647 120.570 0.011 0.000 3.645 21 I HA 0.308 4.446 4.170 -0.054 0.000 0.300 21 I C 1.407 177.533 176.117 0.014 0.000 1.260 21 I CA 0.493 61.800 61.300 0.011 0.000 1.365 21 I CB 0.320 38.326 38.000 0.011 0.000 1.077 21 I HN 0.195 nan 8.210 nan 0.000 0.439 22 G N 2.828 111.637 108.800 0.015 0.000 2.645 22 G HA2 -0.233 3.695 3.960 -0.054 0.000 0.246 22 G HA3 -0.233 3.695 3.960 -0.054 0.000 0.246 22 G C -2.187 172.730 174.900 0.028 0.000 1.322 22 G CA -0.084 45.028 45.100 0.021 0.000 0.898 22 G HN 0.462 nan 8.290 nan 0.000 0.573 23 P HA 0.446 nan 4.420 nan 0.000 0.278 23 P C -0.154 177.190 177.300 0.073 0.000 1.266 23 P CA -0.614 62.521 63.100 0.058 0.000 0.807 23 P CB 0.687 32.428 31.700 0.068 0.000 1.094 24 R N 0.561 121.131 120.500 0.116 0.000 2.641 24 R HA 0.201 4.508 4.340 -0.054 0.000 0.269 24 R C 0.604 176.960 176.300 0.093 0.000 1.074 24 R CA -0.354 55.818 56.100 0.120 0.000 1.133 24 R CB 0.382 30.851 30.300 0.282 0.000 1.029 24 R HN 0.517 nan 8.270 nan 0.000 0.488 25 K N 2.131 122.483 120.400 -0.080 0.000 2.322 25 K HA 0.008 4.296 4.320 -0.054 0.000 0.283 25 K C 1.196 177.596 176.600 -0.334 0.000 1.042 25 K CA -0.172 55.986 56.287 -0.216 0.000 0.958 25 K CB 0.387 32.654 32.500 -0.388 0.000 0.984 25 K HN 0.425 nan 8.250 nan 0.000 0.473 26 F N 2.063 121.932 119.950 -0.136 0.000 2.184 26 F HA -0.261 4.234 4.527 -0.053 0.000 0.301 26 F C 1.945 177.354 175.800 -0.653 0.000 1.076 26 F CA 1.551 59.413 58.000 -0.229 0.000 1.295 26 F CB -1.732 37.123 39.000 -0.242 0.000 1.026 26 F HN 0.623 nan 8.300 nan 0.000 0.494 27 T N -1.692 112.060 114.554 -1.336 0.000 2.849 27 T HA -0.208 4.110 4.350 -0.054 0.000 0.270 27 T C 1.401 175.736 174.700 -0.608 0.000 1.066 27 T CA 1.545 63.039 62.100 -1.010 0.000 1.130 27 T CB -0.806 67.626 68.868 -0.727 0.000 0.864 27 T HN 0.606 nan 8.240 nan 0.000 0.481 28 E N 0.435 120.209 120.200 -0.709 0.000 2.338 28 E HA 0.019 4.336 4.350 -0.054 0.000 0.197 28 E C 0.839 177.040 176.600 -0.665 0.000 1.007 28 E CA 0.811 56.767 56.400 -0.739 0.000 0.849 28 E CB -0.240 28.785 29.700 -1.126 0.000 0.774 28 E HN 0.729 nan 8.360 nan 0.000 0.506 29 F N -0.707 119.215 119.950 -0.046 0.000 2.661 29 F HA 0.205 4.699 4.527 -0.055 0.000 0.306 29 F C 0.330 176.317 175.800 0.312 0.000 1.094 29 F CA -0.817 57.270 58.000 0.144 0.000 1.254 29 F CB 0.439 39.504 39.000 0.109 0.000 1.040 29 F HN -0.166 nan 8.300 nan 0.000 0.562 30 F N 3.638 123.708 119.950 0.200 0.000 2.529 30 F HA 0.227 4.723 4.527 -0.051 0.000 0.365 30 F C -1.787 173.837 175.800 -0.293 0.000 1.102 30 F CA -3.651 54.378 58.000 0.049 0.000 1.271 30 F CB -0.233 38.793 39.000 0.044 0.000 1.120 30 F HN -0.192 nan 8.300 nan 0.000 0.579 31 P HA 0.069 nan 4.420 nan 0.000 0.269 31 P C -2.214 174.964 177.300 -0.203 0.000 1.209 31 P CA -1.093 61.646 63.100 -0.602 0.000 0.776 31 P CB 0.251 31.803 31.700 -0.248 0.000 0.876 32 P HA -0.157 nan 4.420 nan 0.000 0.216 32 P C 1.612 178.898 177.300 -0.023 0.000 1.150 32 P CA 0.863 63.951 63.100 -0.021 0.000 0.837 32 P CB -0.065 31.645 31.700 0.018 0.000 0.786 33 V N -0.588 119.321 119.914 -0.008 0.000 2.490 33 V HA -0.195 3.893 4.120 -0.054 0.000 0.250 33 V C 1.933 178.041 176.094 0.024 0.000 1.061 33 V CA 1.681 63.995 62.300 0.023 0.000 1.064 33 V CB -0.923 30.950 31.823 0.083 0.000 0.670 33 V HN -0.036 nan 8.190 nan 0.000 0.461 34 I N 0.321 120.875 120.570 -0.027 0.000 2.333 34 I HA -0.047 4.091 4.170 -0.054 0.000 0.246 34 I C 2.755 178.702 176.117 -0.284 0.000 1.106 34 I CA 1.655 62.891 61.300 -0.108 0.000 1.411 34 I CB -1.759 36.031 38.000 -0.350 0.000 1.082 34 I HN 0.373 nan 8.210 nan 0.000 0.420 35 A N 1.000 123.694 122.820 -0.209 0.000 1.883 35 A HA -0.260 4.028 4.320 -0.054 0.000 0.217 35 A C 2.459 180.006 177.584 -0.060 0.000 1.186 35 A CA 2.057 54.069 52.037 -0.042 0.000 0.624 35 A CB -0.592 18.485 19.000 0.130 0.000 0.822 35 A HN 0.398 nan 8.150 nan 0.000 0.444 36 K N -0.387 119.963 120.400 -0.083 0.000 2.057 36 K HA -0.125 4.163 4.320 -0.054 0.000 0.206 36 K C 0.873 177.349 176.600 -0.206 0.000 1.050 36 K CA 1.746 57.968 56.287 -0.109 0.000 0.935 36 K CB -0.196 32.250 32.500 -0.090 0.000 0.715 36 K HN 0.573 nan 8.250 nan 0.000 0.439 37 N N 0.170 118.673 118.700 -0.328 0.000 2.230 37 N HA 0.150 4.858 4.740 -0.054 0.000 0.202 37 N C -0.768 174.256 175.510 -0.810 0.000 1.119 37 N CA -0.167 52.493 53.050 -0.650 0.000 0.851 37 N CB 1.008 38.878 38.487 -1.028 0.000 0.990 37 N HN 0.172 nan 8.380 nan 0.000 0.497 38 A N 0.519 123.113 122.820 -0.376 0.000 2.548 38 A HA 0.421 4.709 4.320 -0.054 0.000 0.247 38 A C 1.588 179.056 177.584 -0.193 0.000 1.067 38 A CA 0.753 52.690 52.037 -0.166 0.000 0.757 38 A CB -0.533 18.443 19.000 -0.040 0.000 0.996 38 A HN 0.454 nan 8.150 nan 0.000 0.504 39 G N 2.058 110.792 108.800 -0.111 0.000 2.205 39 G HA2 -0.236 3.691 3.960 -0.054 0.000 0.261 39 G HA3 -0.236 3.691 3.960 -0.054 0.000 0.261 39 G C 0.331 175.140 174.900 -0.150 0.000 0.980 39 G CA 0.431 45.496 45.100 -0.060 0.000 0.632 39 G HN 0.806 nan 8.290 nan 0.000 0.533 40 N N 0.011 118.472 118.700 -0.400 0.000 2.401 40 N HA 0.220 4.928 4.740 -0.054 0.000 0.264 40 N C -0.242 175.031 175.510 -0.394 0.000 1.238 40 N CA -0.322 52.519 53.050 -0.348 0.000 0.889 40 N CB 0.159 38.433 38.487 -0.355 0.000 1.196 40 N HN 0.537 nan 8.380 nan 0.000 0.511 41 W N 0.553 121.837 121.300 -0.027 0.000 2.238 41 W HA 0.139 4.760 4.660 -0.066 0.000 0.321 41 W C 1.544 178.068 176.519 0.009 0.000 1.293 41 W CA -0.674 56.658 57.345 -0.021 0.000 1.204 41 W CB 0.988 30.448 29.460 -0.000 0.000 1.167 41 W HN 0.014 nan 8.180 nan 0.000 0.553 42 D N 1.178 121.729 120.400 0.252 0.000 2.320 42 D HA -0.011 4.597 4.640 -0.054 0.000 0.228 42 D C -0.264 176.226 176.300 0.317 0.000 0.978 42 D CA 1.321 55.458 54.000 0.227 0.000 0.905 42 D CB 0.293 41.229 40.800 0.227 0.000 1.051 42 D HN 0.312 nan 8.370 nan 0.000 0.471 43 Y N -2.007 118.376 120.300 0.140 0.000 2.788 43 Y HA 0.535 5.071 4.550 -0.024 0.000 0.335 43 Y C -1.128 174.774 175.900 0.003 0.000 1.287 43 Y CA -1.344 56.797 58.100 0.068 0.000 1.068 43 Y CB 0.532 38.977 38.460 -0.025 0.000 1.340 43 Y HN 0.054 nan 8.280 nan 0.000 0.449 44 H N -1.150 117.863 119.070 -0.095 0.000 2.977 44 H HA 0.832 5.361 4.556 -0.046 0.000 0.350 44 H C -1.765 173.491 175.328 -0.119 0.000 1.238 44 H CA -0.952 54.828 56.048 -0.447 0.000 1.124 44 H CB 2.799 32.011 29.762 -0.916 0.000 1.866 44 H HN 0.912 nan 8.280 nan 0.000 0.550 45 E N 1.559 121.598 120.200 -0.267 0.000 2.343 45 E HA 0.346 4.663 4.350 -0.054 0.000 0.278 45 E C -1.428 175.124 176.600 -0.080 0.000 0.910 45 E CA -0.878 55.411 56.400 -0.184 0.000 0.757 45 E CB 2.216 31.887 29.700 -0.048 0.000 1.218 45 E HN 0.657 nan 8.360 nan 0.000 0.435 46 I N 6.285 126.826 120.570 -0.050 0.000 2.291 46 I HA 0.114 4.252 4.170 -0.054 0.000 0.290 46 I C 1.179 177.285 176.117 -0.019 0.000 1.050 46 I CA -0.218 61.073 61.300 -0.014 0.000 1.245 46 I CB 0.726 38.720 38.000 -0.009 0.000 1.405 46 I HN 0.637 nan 8.210 nan 0.000 0.478 47 L N 5.786 127.010 121.223 0.002 0.000 2.109 47 L HA -0.011 4.297 4.340 -0.054 0.000 0.207 47 L C 0.827 177.693 176.870 -0.006 0.000 1.086 47 L CA 1.170 56.019 54.840 0.016 0.000 0.760 47 L CB -0.279 41.819 42.059 0.066 0.000 0.910 47 L HN 0.706 nan 8.230 nan 0.000 0.437 48 E N -2.062 118.126 120.200 -0.020 0.000 2.439 48 E HA 0.334 4.652 4.350 -0.054 0.000 0.279 48 E C -2.821 173.737 176.600 -0.071 0.000 1.077 48 E CA -2.235 54.139 56.400 -0.044 0.000 0.849 48 E CB 0.694 30.370 29.700 -0.041 0.000 1.408 48 E HN -0.304 nan 8.360 nan 0.000 0.457 49 P HA 0.071 nan 4.420 nan 0.000 0.260 49 P C 0.563 177.766 177.300 -0.161 0.000 1.185 49 P CA 2.047 65.054 63.100 -0.155 0.000 0.763 49 P CB 0.247 31.837 31.700 -0.182 0.000 0.776 50 G N 2.938 111.630 108.800 -0.181 0.000 2.179 50 G HA2 -0.241 3.686 3.960 -0.054 0.000 0.260 50 G HA3 -0.241 3.686 3.960 -0.054 0.000 0.260 50 G C 0.054 174.919 174.900 -0.058 0.000 0.977 50 G CA -0.295 44.717 45.100 -0.146 0.000 0.641 50 G HN 0.509 nan 8.290 nan 0.000 0.533 51 I N 0.843 121.389 120.570 -0.039 0.000 2.447 51 I HA 0.556 4.693 4.170 -0.054 0.000 0.287 51 I C 0.184 176.316 176.117 0.026 0.000 1.023 51 I CA -0.880 60.427 61.300 0.012 0.000 1.083 51 I CB 1.608 39.621 38.000 0.022 0.000 1.245 51 I HN -0.046 nan 8.210 nan 0.000 0.434 52 L N 6.317 127.567 121.223 0.044 0.000 2.301 52 L HA 0.778 5.086 4.340 -0.054 0.000 0.264 52 L C -0.790 176.075 176.870 -0.009 0.000 1.016 52 L CA -1.196 53.653 54.840 0.016 0.000 0.821 52 L CB 2.524 44.594 42.059 0.019 0.000 1.346 52 L HN 0.291 nan 8.230 nan 0.000 0.429 53 V N -0.035 119.789 119.914 -0.149 0.000 2.733 53 V HA 0.498 4.585 4.120 -0.054 0.000 0.306 53 V C -1.566 174.262 176.094 -0.444 0.000 1.084 53 V CA -0.183 61.901 62.300 -0.359 0.000 0.905 53 V CB 2.048 33.574 31.823 -0.495 0.000 1.010 53 V HN 0.745 nan 8.190 nan 0.000 0.424 54 H N 3.600 122.398 119.070 -0.453 0.000 2.495 54 H HA 0.745 5.272 4.556 -0.049 0.000 0.348 54 H C -0.653 174.476 175.328 -0.332 0.000 1.113 54 H CA -0.390 55.382 56.048 -0.459 0.000 1.195 54 H CB 2.143 31.404 29.762 -0.835 0.000 1.521 54 H HN 0.520 nan 8.280 nan 0.000 0.509 55 V N 2.585 122.345 119.914 -0.257 0.000 2.409 55 V HA 0.584 4.672 4.120 -0.054 0.000 0.291 55 V C 0.324 176.470 176.094 0.087 0.000 1.020 55 V CA -0.885 61.296 62.300 -0.198 0.000 0.848 55 V CB 1.275 32.705 31.823 -0.656 0.000 0.990 55 V HN 0.985 nan 8.190 nan 0.000 0.430 56 A N 4.775 127.680 122.820 0.141 0.000 2.313 56 A HA 0.447 4.735 4.320 -0.054 0.000 0.261 56 A C 1.311 178.862 177.584 -0.055 0.000 1.090 56 A CA -0.361 51.630 52.037 -0.075 0.000 0.807 56 A CB 0.306 19.072 19.000 -0.391 0.000 1.055 56 A HN 0.799 nan 8.150 nan 0.000 0.492 57 K N 0.652 121.003 120.400 -0.081 0.000 2.211 57 K HA -0.160 4.128 4.320 -0.054 0.000 0.204 57 K C 0.767 177.348 176.600 -0.032 0.000 1.047 57 K CA 1.759 58.027 56.287 -0.031 0.000 0.935 57 K CB -0.259 32.215 32.500 -0.043 0.000 0.728 57 K HN 0.853 nan 8.250 nan 0.000 0.452 58 N N -0.523 118.135 118.700 -0.070 0.000 2.322 58 N HA 0.024 4.732 4.740 -0.054 0.000 0.194 58 N C 1.001 176.494 175.510 -0.029 0.000 1.126 58 N CA 0.800 53.819 53.050 -0.052 0.000 0.845 58 N CB 0.540 38.981 38.487 -0.076 0.000 0.976 58 N HN 0.213 nan 8.380 nan 0.000 0.475 59 G N -0.658 108.133 108.800 -0.016 0.000 2.241 59 G HA2 -0.278 3.649 3.960 -0.054 0.000 0.244 59 G HA3 -0.278 3.649 3.960 -0.054 0.000 0.244 59 G C -0.465 174.437 174.900 0.003 0.000 0.998 59 G CA 0.146 45.249 45.100 0.006 0.000 0.621 59 G HN 0.459 nan 8.290 nan 0.000 0.519 60 D N 1.395 121.786 120.400 -0.015 0.000 2.423 60 D HA 0.498 5.105 4.640 -0.054 0.000 0.238 60 D C 0.724 177.051 176.300 0.045 0.000 1.142 60 D CA 0.677 54.682 54.000 0.010 0.000 0.884 60 D CB 0.638 41.423 40.800 -0.025 0.000 1.199 60 D HN 0.483 nan 8.370 nan 0.000 0.438 61 K N 0.134 120.565 120.400 0.051 0.000 2.385 61 K HA 0.670 4.957 4.320 -0.054 0.000 0.248 61 K C -1.341 175.248 176.600 -0.019 0.000 0.955 61 K CA -1.067 55.192 56.287 -0.047 0.000 0.816 61 K CB 3.068 35.444 32.500 -0.206 0.000 1.250 61 K HN 0.133 nan 8.250 nan 0.000 0.434 62 V N 3.821 123.644 119.914 -0.152 0.000 2.569 62 V HA 0.513 4.600 4.120 -0.054 0.000 0.301 62 V C -1.806 174.157 176.094 -0.218 0.000 1.044 62 V CA -0.648 61.617 62.300 -0.058 0.000 0.874 62 V CB 0.774 32.588 31.823 -0.014 0.000 1.002 62 V HN 0.577 nan 8.190 nan 0.000 0.424 63 F N 3.705 123.665 119.950 0.016 0.000 2.421 63 F HA 0.702 5.201 4.527 -0.047 0.000 0.337 63 F C 0.748 176.553 175.800 0.008 0.000 1.105 63 F CA -0.352 57.652 58.000 0.008 0.000 1.049 63 F CB 2.179 41.182 39.000 0.006 0.000 1.139 63 F HN 0.364 nan 8.300 nan 0.000 0.479 64 T N 2.968 117.617 114.554 0.158 0.000 2.824 64 T HA 0.565 4.883 4.350 -0.054 0.000 0.282 64 T C -0.815 173.938 174.700 0.089 0.000 0.993 64 T CA -0.619 61.537 62.100 0.092 0.000 0.967 64 T CB 1.624 70.502 68.868 0.017 0.000 0.960 64 T HN 0.247 nan 8.240 nan 0.000 0.441 65 V N 3.892 123.866 119.914 0.100 0.000 2.357 65 V HA 0.487 4.574 4.120 -0.054 0.000 0.284 65 V C 0.258 176.409 176.094 0.095 0.000 1.018 65 V CA -0.892 61.464 62.300 0.093 0.000 0.841 65 V CB 1.344 33.232 31.823 0.108 0.000 0.991 65 V HN 0.687 nan 8.190 nan 0.000 0.437 66 R N 3.632 124.161 120.500 0.048 0.000 2.312 66 R HA 0.626 4.933 4.340 -0.054 0.000 0.311 66 R C -1.207 175.172 176.300 0.131 0.000 1.004 66 R CA -0.226 55.900 56.100 0.042 0.000 0.902 66 R CB 0.943 31.241 30.300 -0.005 0.000 1.073 66 R HN 0.753 nan 8.270 nan 0.000 0.457 67 C N 3.303 122.716 119.300 0.188 0.000 2.455 67 C HA 0.556 4.983 4.460 -0.054 0.000 0.320 67 C C 0.825 176.016 174.990 0.335 0.000 1.226 67 C CA -0.819 58.396 59.018 0.329 0.000 1.569 67 C CB 1.333 29.349 27.740 0.460 0.000 2.200 67 C HN 1.005 nan 8.230 nan 0.000 0.491 68 G N 1.479 110.508 108.800 0.382 0.000 2.594 68 G HA2 0.556 4.484 3.960 -0.054 0.000 0.243 68 G HA3 0.556 4.484 3.960 -0.054 0.000 0.243 68 G C -0.420 174.548 174.900 0.114 0.000 1.229 68 G CA 0.364 45.539 45.100 0.125 0.000 0.843 68 G HN 1.371 nan 8.290 nan 0.000 0.578 69 A N -0.288 122.578 122.820 0.077 0.000 2.594 69 A HA 0.728 5.016 4.320 -0.054 0.000 0.295 69 A C 0.551 178.176 177.584 0.068 0.000 1.071 69 A CA 0.181 52.279 52.037 0.102 0.000 0.685 69 A CB 1.109 20.236 19.000 0.212 0.000 1.285 69 A HN 1.818 nan 8.150 nan 0.000 0.405 70 A N 0.706 123.542 122.820 0.026 0.000 2.238 70 A HA 0.325 4.612 4.320 -0.054 0.000 0.208 70 A C 1.725 179.376 177.584 0.111 0.000 1.177 70 A CA 1.280 53.335 52.037 0.031 0.000 0.804 70 A CB -0.451 18.517 19.000 -0.055 0.000 0.823 70 A HN 1.309 nan 8.150 nan 0.000 0.482 71 R N -2.726 117.843 120.500 0.116 0.000 1.247 71 R HA -0.241 4.067 4.340 -0.054 0.000 0.031 71 R C 0.285 176.607 176.300 0.036 0.000 0.958 71 R CA 1.924 58.066 56.100 0.070 0.000 1.979 71 R CB -1.928 28.367 30.300 -0.007 0.000 0.185 71 R HN 0.754 nan 8.270 nan 0.000 0.728 72 L N 3.647 124.899 121.223 0.048 0.000 2.385 72 L HA 0.392 4.699 4.340 -0.054 0.000 0.281 72 L C 0.508 177.388 176.870 0.016 0.000 1.106 72 L CA 0.673 55.527 54.840 0.023 0.000 0.856 72 L CB 0.098 42.181 42.059 0.040 0.000 1.186 72 L HN 0.359 nan 8.230 nan 0.000 0.453 73 M N 2.891 122.511 119.600 0.033 0.000 2.622 73 M HA 0.691 5.139 4.480 -0.054 0.000 0.276 73 M C -0.528 175.825 176.300 0.088 0.000 1.265 73 M CA -0.672 54.665 55.300 0.061 0.000 0.850 73 M CB 1.853 34.547 32.600 0.157 0.000 1.720 73 M HN 0.469 nan 8.290 nan 0.000 0.465 74 S N -0.466 115.312 115.700 0.130 0.000 2.693 74 S HA 0.429 4.867 4.470 -0.054 0.000 0.276 74 S C 0.969 175.661 174.600 0.153 0.000 1.192 74 S CA 0.115 58.389 58.200 0.124 0.000 0.994 74 S CB 1.163 64.439 63.200 0.127 0.000 1.012 74 S HN 0.895 nan 8.310 nan 0.000 0.550 75 T N -0.818 113.800 114.554 0.107 0.000 2.867 75 T HA -0.086 4.231 4.350 -0.054 0.000 0.268 75 T C 1.818 176.590 174.700 0.121 0.000 1.057 75 T CA 1.413 63.570 62.100 0.096 0.000 1.136 75 T CB -0.942 67.962 68.868 0.060 0.000 0.874 75 T HN 0.484 nan 8.240 nan 0.000 0.466 76 S N 0.799 116.581 115.700 0.136 0.000 2.368 76 S HA -0.116 4.322 4.470 -0.054 0.000 0.225 76 S C 1.856 176.574 174.600 0.197 0.000 1.030 76 S CA 1.419 59.706 58.200 0.146 0.000 0.999 76 S CB -0.521 62.768 63.200 0.148 0.000 0.844 76 S HN 0.783 nan 8.310 nan 0.000 0.459 77 H N 1.421 120.584 119.070 0.155 0.000 2.299 77 H HA 0.083 4.606 4.556 -0.054 0.000 0.302 77 H C 1.881 177.355 175.328 0.243 0.000 1.078 77 H CA 1.680 57.843 56.048 0.193 0.000 1.323 77 H CB -0.502 29.370 29.762 0.184 0.000 1.381 77 H HN 0.304 nan 8.280 nan 0.000 0.498 78 I N 0.305 120.992 120.570 0.195 0.000 2.145 78 I HA -0.378 3.759 4.170 -0.054 0.000 0.244 78 I C 2.580 178.768 176.117 0.118 0.000 1.075 78 I CA 1.846 63.245 61.300 0.163 0.000 1.332 78 I CB -0.333 37.761 38.000 0.156 0.000 1.033 78 I HN 0.287 nan 8.210 nan 0.000 0.410 79 R N 0.126 120.687 120.500 0.102 0.000 2.120 79 R HA -0.206 4.101 4.340 -0.054 0.000 0.234 79 R C 2.232 178.577 176.300 0.074 0.000 1.123 79 R CA 1.464 57.611 56.100 0.079 0.000 0.975 79 R CB -0.324 30.018 30.300 0.070 0.000 0.866 79 R HN 0.472 nan 8.270 nan 0.000 0.446 80 E N 0.581 120.832 120.200 0.087 0.000 2.072 80 E HA -0.146 4.172 4.350 -0.054 0.000 0.191 80 E C 1.931 178.569 176.600 0.064 0.000 0.985 80 E CA 0.966 57.420 56.400 0.091 0.000 0.801 80 E CB 0.013 29.812 29.700 0.165 0.000 0.750 80 E HN 0.360 nan 8.360 nan 0.000 0.452 81 A N 0.313 123.207 122.820 0.123 0.000 1.933 81 A HA -0.198 4.090 4.320 -0.054 0.000 0.218 81 A C 2.393 180.081 177.584 0.173 0.000 1.175 81 A CA 1.380 53.517 52.037 0.166 0.000 0.628 81 A CB -0.820 18.332 19.000 0.255 0.000 0.814 81 A HN 0.498 nan 8.150 nan 0.000 0.444 82 C N -0.930 118.442 119.300 0.120 0.000 2.440 82 C HA -0.043 4.384 4.460 -0.054 0.000 0.278 82 C C 2.629 177.649 174.990 0.049 0.000 1.295 82 C CA 1.066 60.140 59.018 0.093 0.000 1.738 82 C CB -1.034 26.747 27.740 0.068 0.000 1.987 82 C HN 0.793 nan 8.230 nan 0.000 0.492 83 E N 0.899 121.111 120.200 0.021 0.000 2.077 83 E HA -0.174 4.144 4.350 -0.054 0.000 0.193 83 E C 1.933 178.505 176.600 -0.045 0.000 0.989 83 E CA 1.245 57.635 56.400 -0.016 0.000 0.800 83 E CB -0.132 29.559 29.700 -0.015 0.000 0.746 83 E HN 0.625 nan 8.360 nan 0.000 0.452 84 I N 1.105 121.627 120.570 -0.081 0.000 2.179 84 I HA -0.253 3.884 4.170 -0.054 0.000 0.242 84 I C 2.657 178.753 176.117 -0.036 0.000 1.088 84 I CA 1.066 62.280 61.300 -0.143 0.000 1.357 84 I CB -0.385 37.279 38.000 -0.561 0.000 1.051 84 I HN 0.183 nan 8.210 nan 0.000 0.409 85 A N 0.815 123.674 122.820 0.065 0.000 1.908 85 A HA -0.226 4.062 4.320 -0.054 0.000 0.218 85 A C 2.287 179.924 177.584 0.088 0.000 1.181 85 A CA 1.662 53.809 52.037 0.183 0.000 0.627 85 A CB -0.461 18.691 19.000 0.252 0.000 0.818 85 A HN 0.347 nan 8.150 nan 0.000 0.445 86 K N -0.642 119.770 120.400 0.020 0.000 2.288 86 K HA -0.095 4.193 4.320 -0.054 0.000 0.201 86 K C 2.069 178.616 176.600 -0.090 0.000 1.048 86 K CA 1.366 57.637 56.287 -0.027 0.000 0.956 86 K CB -0.037 32.441 32.500 -0.037 0.000 0.746 86 K HN 0.557 nan 8.250 nan 0.000 0.461 87 K N -0.074 120.228 120.400 -0.163 0.000 2.166 87 K HA -0.012 4.276 4.320 -0.054 0.000 0.201 87 K C 0.992 177.232 176.600 -0.600 0.000 1.052 87 K CA 0.980 57.003 56.287 -0.440 0.000 0.969 87 K CB 0.272 32.387 32.500 -0.642 0.000 0.761 87 K HN 0.008 nan 8.250 nan 0.000 0.459 88 F N -1.159 118.748 119.950 -0.072 0.000 2.778 88 F HA 0.173 4.668 4.527 -0.053 0.000 0.314 88 F C 1.077 176.881 175.800 0.006 0.000 1.073 88 F CA -0.620 57.347 58.000 -0.055 0.000 1.218 88 F CB 0.830 39.763 39.000 -0.112 0.000 1.037 88 F HN -0.018 nan 8.300 nan 0.000 0.594 89 C N 0.121 119.549 119.300 0.213 0.000 2.863 89 C HA 0.315 4.743 4.460 -0.054 0.000 0.284 89 C C 0.574 175.706 174.990 0.237 0.000 1.426 89 C CA -0.788 58.369 59.018 0.231 0.000 1.782 89 C CB -2.122 25.790 27.740 0.286 0.000 2.554 89 C HN 0.599 nan 8.230 nan 0.000 0.566 90 N N 0.968 119.757 118.700 0.148 0.000 2.725 90 N HA -0.169 4.538 4.740 -0.054 0.000 0.249 90 N C 1.019 176.538 175.510 0.016 0.000 1.103 90 N CA 1.066 54.190 53.050 0.124 0.000 0.707 90 N CB -1.179 37.442 38.487 0.223 0.000 1.043 90 N HN 0.905 nan 8.380 nan 0.000 0.553 91 G N -2.010 106.786 108.800 -0.006 0.000 2.176 91 G HA2 -0.331 3.597 3.960 -0.054 0.000 0.253 91 G HA3 -0.331 3.597 3.960 -0.054 0.000 0.253 91 G C -0.204 174.593 174.900 -0.172 0.000 0.979 91 G CA 0.540 45.576 45.100 -0.108 0.000 0.641 91 G HN 0.692 nan 8.290 nan 0.000 0.530 92 H N -0.171 118.989 119.070 0.151 0.000 2.479 92 H HA 0.823 5.347 4.556 -0.053 0.000 0.335 92 H C 0.708 176.127 175.328 0.152 0.000 1.142 92 H CA 0.024 56.169 56.048 0.163 0.000 1.234 92 H CB 1.697 31.567 29.762 0.179 0.000 1.503 92 H HN 0.687 nan 8.280 nan 0.000 0.510 93 L N -0.372 120.980 121.223 0.215 0.000 2.765 93 L HA 0.766 5.074 4.340 -0.054 0.000 0.263 93 L C -1.273 175.606 176.870 0.014 0.000 1.068 93 L CA -1.348 53.505 54.840 0.021 0.000 0.903 93 L CB 2.713 44.681 42.059 -0.153 0.000 1.512 93 L HN 0.808 nan 8.230 nan 0.000 0.404 94 R N -0.359 120.055 120.500 -0.143 0.000 2.752 94 R HA 0.720 5.028 4.340 -0.054 0.000 0.271 94 R C -2.243 173.948 176.300 -0.182 0.000 1.026 94 R CA -0.741 55.355 56.100 -0.007 0.000 0.901 94 R CB 1.517 31.852 30.300 0.058 0.000 1.243 94 R HN 0.490 nan 8.270 nan 0.000 0.463 95 F N 0.398 120.317 119.950 -0.051 0.000 2.522 95 F HA 0.485 4.980 4.527 -0.054 0.000 0.324 95 F C 0.648 176.431 175.800 -0.029 0.000 1.077 95 F CA -0.380 57.594 58.000 -0.043 0.000 0.944 95 F CB 2.524 41.506 39.000 -0.030 0.000 1.175 95 F HN 0.748 nan 8.300 nan 0.000 0.468 96 T N -3.126 111.507 114.554 0.133 0.000 2.862 96 T HA 0.245 4.563 4.350 -0.054 0.000 0.276 96 T C 1.100 175.846 174.700 0.078 0.000 0.974 96 T CA -0.011 62.131 62.100 0.071 0.000 0.966 96 T CB 1.180 70.070 68.868 0.036 0.000 1.072 96 T HN 0.711 nan 8.240 nan 0.000 0.538 97 T N -1.654 112.923 114.554 0.038 0.000 3.163 97 T HA 0.092 4.410 4.350 -0.054 0.000 0.260 97 T C 1.220 175.937 174.700 0.028 0.000 1.156 97 T CA 0.256 62.371 62.100 0.025 0.000 1.072 97 T CB -0.329 68.542 68.868 0.005 0.000 0.937 97 T HN 0.676 nan 8.240 nan 0.000 0.528 98 R N 0.890 121.419 120.500 0.048 0.000 2.577 98 R HA 0.256 4.564 4.340 -0.054 0.000 0.344 98 R C -0.129 176.221 176.300 0.083 0.000 1.037 98 R CA -0.340 55.794 56.100 0.057 0.000 1.102 98 R CB 0.276 30.614 30.300 0.064 0.000 1.313 98 R HN 0.245 nan 8.270 nan 0.000 0.561 99 N N 1.232 119.993 118.700 0.101 0.000 2.747 99 N HA -0.170 4.537 4.740 -0.054 0.000 0.249 99 N C -0.920 174.709 175.510 0.198 0.000 1.107 99 N CA 0.810 53.956 53.050 0.161 0.000 0.707 99 N CB -1.165 37.379 38.487 0.095 0.000 1.054 99 N HN 0.317 nan 8.380 nan 0.000 0.555 100 N N 0.503 119.293 118.700 0.150 0.000 2.482 100 N HA 0.541 5.248 4.740 -0.054 0.000 0.279 100 N C 0.487 175.976 175.510 -0.035 0.000 1.182 100 N CA -0.293 52.824 53.050 0.111 0.000 0.969 100 N CB 1.182 39.747 38.487 0.129 0.000 1.201 100 N HN 0.123 nan 8.380 nan 0.000 0.523 101 I N 0.755 121.232 120.570 -0.154 0.000 2.412 101 I HA 0.259 4.397 4.170 -0.054 0.000 0.296 101 I C 0.100 175.950 176.117 -0.444 0.000 0.987 101 I CA -0.424 60.546 61.300 -0.550 0.000 1.180 101 I CB 1.284 38.924 38.000 -0.600 0.000 1.340 101 I HN 0.199 nan 8.210 nan 0.000 0.455 102 E N 5.441 125.310 120.200 -0.553 0.000 2.199 102 E HA 0.467 4.785 4.350 -0.054 0.000 0.265 102 E C -1.542 174.777 176.600 -0.469 0.000 0.882 102 E CA -0.579 55.608 56.400 -0.355 0.000 0.759 102 E CB 2.297 31.893 29.700 -0.173 0.000 1.148 102 E HN 0.294 nan 8.360 nan 0.000 0.412 103 F N 2.409 122.327 119.950 -0.052 0.000 2.436 103 F HA 0.470 4.964 4.527 -0.055 0.000 0.340 103 F C 0.229 176.032 175.800 0.007 0.000 1.113 103 F CA -0.737 57.245 58.000 -0.030 0.000 1.022 103 F CB 1.208 40.169 39.000 -0.065 0.000 1.128 103 F HN 0.173 nan 8.300 nan 0.000 0.466 104 M N 4.557 124.286 119.600 0.214 0.000 2.393 104 M HA 0.706 5.154 4.480 -0.054 0.000 0.316 104 M C -0.961 175.450 176.300 0.185 0.000 1.087 104 M CA -0.980 54.416 55.300 0.160 0.000 0.937 104 M CB 2.294 34.949 32.600 0.091 0.000 1.668 104 M HN 0.424 nan 8.290 nan 0.000 0.438 105 V N -1.095 118.936 119.914 0.195 0.000 3.102 105 V HA 0.654 4.741 4.120 -0.054 0.000 0.312 105 V C -0.601 175.649 176.094 0.260 0.000 1.135 105 V CA -0.732 61.682 62.300 0.191 0.000 1.022 105 V CB 2.051 33.951 31.823 0.128 0.000 1.056 105 V HN 0.932 nan 8.190 nan 0.000 0.436 106 D N 0.273 120.804 120.400 0.217 0.000 2.369 106 D HA 0.165 4.773 4.640 -0.054 0.000 0.211 106 D C 0.121 176.598 176.300 0.295 0.000 1.077 106 D CA 0.549 54.702 54.000 0.254 0.000 0.842 106 D CB -0.359 40.541 40.800 0.166 0.000 0.947 106 D HN 0.946 nan 8.370 nan 0.000 0.509 107 N N -1.763 117.038 118.700 0.169 0.000 2.708 107 N HA 0.091 4.799 4.740 -0.054 0.000 0.257 107 N C 0.230 175.504 175.510 -0.393 0.000 1.373 107 N CA -0.886 52.173 53.050 0.015 0.000 0.843 107 N CB 1.524 40.028 38.487 0.027 0.000 1.503 107 N HN -0.196 nan 8.380 nan 0.000 0.504 108 E N 0.025 119.960 120.200 -0.443 0.000 2.152 108 E HA -0.164 4.154 4.350 -0.054 0.000 0.192 108 E C 0.560 176.983 176.600 -0.296 0.000 0.983 108 E CA 1.111 57.175 56.400 -0.559 0.000 0.818 108 E CB 0.084 29.574 29.700 -0.350 0.000 0.758 108 E HN 0.710 nan 8.360 nan 0.000 0.467 109 E N -0.177 119.927 120.200 -0.161 0.000 2.051 109 E HA -0.143 4.175 4.350 -0.054 0.000 0.192 109 E C 2.086 178.640 176.600 -0.077 0.000 0.991 109 E CA 1.731 58.076 56.400 -0.092 0.000 0.799 109 E CB -0.056 29.618 29.700 -0.042 0.000 0.748 109 E HN 0.214 nan 8.360 nan 0.000 0.449 110 T N 1.791 116.307 114.554 -0.063 0.000 2.777 110 T HA -0.131 4.187 4.350 -0.054 0.000 0.266 110 T C 1.891 176.536 174.700 -0.091 0.000 1.040 110 T CA 0.773 62.877 62.100 0.006 0.000 1.141 110 T CB -0.260 68.644 68.868 0.060 0.000 0.868 110 T HN 0.043 nan 8.240 nan 0.000 0.444 111 L N 1.384 122.492 121.223 -0.192 0.000 2.013 111 L HA -0.140 4.168 4.340 -0.054 0.000 0.212 111 L C 2.197 178.930 176.870 -0.227 0.000 1.073 111 L CA 1.890 56.581 54.840 -0.248 0.000 0.753 111 L CB -0.447 41.370 42.059 -0.404 0.000 0.890 111 L HN 0.098 nan 8.230 nan 0.000 0.432 112 K N -0.663 119.621 120.400 -0.194 0.000 2.057 112 K HA -0.117 4.171 4.320 -0.054 0.000 0.207 112 K C 2.095 178.602 176.600 -0.155 0.000 1.049 112 K CA 1.319 57.517 56.287 -0.149 0.000 0.931 112 K CB -0.406 32.030 32.500 -0.108 0.000 0.714 112 K HN 0.529 nan 8.250 nan 0.000 0.440 113 A N 1.477 124.214 122.820 -0.138 0.000 1.873 113 A HA -0.156 4.132 4.320 -0.054 0.000 0.215 113 A C 2.105 179.412 177.584 -0.461 0.000 1.186 113 A CA 1.173 53.143 52.037 -0.111 0.000 0.616 113 A CB -0.560 18.522 19.000 0.137 0.000 0.823 113 A HN 0.253 nan 8.150 nan 0.000 0.442 114 L N 0.173 120.908 121.223 -0.813 0.000 1.989 114 L HA -0.127 4.181 4.340 -0.054 0.000 0.211 114 L C 2.344 178.814 176.870 -0.667 0.000 1.071 114 L CA 2.185 56.255 54.840 -1.283 0.000 0.749 114 L CB -0.789 40.736 42.059 -0.890 0.000 0.890 114 L HN 0.143 nan 8.230 nan 0.000 0.431 115 V N 0.382 120.065 119.914 -0.385 0.000 2.332 115 V HA -0.315 3.773 4.120 -0.054 0.000 0.248 115 V C 2.849 178.841 176.094 -0.170 0.000 1.055 115 V CA 1.756 63.922 62.300 -0.222 0.000 1.038 115 V CB -1.486 30.249 31.823 -0.146 0.000 0.651 115 V HN 0.653 nan 8.190 nan 0.000 0.450 116 A N -0.230 122.491 122.820 -0.166 0.000 1.930 116 A HA -0.278 4.009 4.320 -0.054 0.000 0.217 116 A C 2.018 179.553 177.584 -0.081 0.000 1.175 116 A CA 2.114 54.096 52.037 -0.090 0.000 0.627 116 A CB -0.612 18.349 19.000 -0.065 0.000 0.815 116 A HN 0.609 nan 8.150 nan 0.000 0.443 117 D N -0.175 120.131 120.400 -0.157 0.000 2.084 117 D HA -0.104 4.504 4.640 -0.054 0.000 0.196 117 D C 1.866 178.108 176.300 -0.097 0.000 0.985 117 D CA 1.220 55.153 54.000 -0.112 0.000 0.826 117 D CB -0.199 40.523 40.800 -0.129 0.000 0.978 117 D HN 0.378 nan 8.370 nan 0.000 0.456 118 L N 0.167 121.285 121.223 -0.175 0.000 2.043 118 L HA -0.197 4.110 4.340 -0.054 0.000 0.212 118 L C 2.385 179.310 176.870 0.092 0.000 1.075 118 L CA 1.306 56.098 54.840 -0.080 0.000 0.752 118 L CB -0.439 41.554 42.059 -0.110 0.000 0.891 118 L HN 0.066 nan 8.230 nan 0.000 0.432 119 K N -0.601 119.842 120.400 0.072 0.000 2.280 119 K HA -0.143 4.144 4.320 -0.054 0.000 0.202 119 K C 1.967 178.684 176.600 0.195 0.000 1.047 119 K CA 1.708 58.091 56.287 0.160 0.000 0.942 119 K CB -0.268 32.293 32.500 0.103 0.000 0.739 119 K HN 0.490 nan 8.250 nan 0.000 0.457 120 T N -1.495 113.130 114.554 0.119 0.000 3.081 120 T HA 0.041 4.359 4.350 -0.054 0.000 0.255 120 T C 0.690 175.443 174.700 0.088 0.000 1.113 120 T CA -0.205 61.950 62.100 0.093 0.000 1.082 120 T CB 0.071 68.972 68.868 0.056 0.000 0.939 120 T HN -0.001 nan 8.240 nan 0.000 0.506 121 R N 1.794 122.373 120.500 0.132 0.000 2.210 121 R HA 0.539 4.847 4.340 -0.054 0.000 0.338 121 R C -0.416 175.927 176.300 0.071 0.000 1.062 121 R CA -0.082 56.090 56.100 0.119 0.000 0.902 121 R CB 0.618 31.062 30.300 0.240 0.000 1.050 121 R HN 0.367 nan 8.270 nan 0.000 0.461 122 K N 2.393 122.758 120.400 -0.058 0.000 2.482 122 K HA 0.341 4.629 4.320 -0.054 0.000 0.257 122 K C -0.779 175.708 176.600 -0.189 0.000 0.969 122 K CA -0.848 55.355 56.287 -0.140 0.000 0.842 122 K CB 1.772 34.170 32.500 -0.169 0.000 1.359 122 K HN 0.149 nan 8.250 nan 0.000 0.441 123 F N 0.742 120.662 119.950 -0.050 0.000 2.406 123 F HA 0.099 4.594 4.527 -0.054 0.000 0.327 123 F C 1.726 177.496 175.800 -0.049 0.000 1.153 123 F CA 0.238 58.215 58.000 -0.038 0.000 1.218 123 F CB 0.756 39.722 39.000 -0.057 0.000 1.215 123 F HN 0.771 nan 8.300 nan 0.000 0.570 124 A N 1.923 124.851 122.820 0.179 0.000 1.892 124 A HA -0.206 4.082 4.320 -0.054 0.000 0.218 124 A C 2.143 179.756 177.584 0.049 0.000 1.188 124 A CA 2.098 54.183 52.037 0.081 0.000 0.631 124 A CB -1.418 17.627 19.000 0.075 0.000 0.822 124 A HN 0.840 nan 8.150 nan 0.000 0.447 125 A N -2.616 120.239 122.820 0.058 0.000 2.168 125 A HA 0.374 4.662 4.320 -0.054 0.000 0.215 125 A C 1.863 179.437 177.584 -0.018 0.000 1.152 125 A CA 1.626 53.666 52.037 0.005 0.000 0.716 125 A CB -0.626 18.362 19.000 -0.020 0.000 0.794 125 A HN 1.849 nan 8.150 nan 0.000 0.465 126 G N -1.375 107.420 108.800 -0.008 0.000 2.705 126 G HA2 -0.126 3.801 3.960 -0.054 0.000 0.193 126 G HA3 -0.126 3.801 3.960 -0.054 0.000 0.193 126 G C 0.541 175.340 174.900 -0.169 0.000 1.015 126 G CA 0.285 45.329 45.100 -0.094 0.000 0.743 126 G HN 1.353 nan 8.290 nan 0.000 0.476 127 S N 0.784 116.453 115.700 -0.053 0.000 2.580 127 S HA 0.674 5.111 4.470 -0.054 0.000 0.274 127 S C 0.121 174.718 174.600 -0.005 0.000 1.329 127 S CA -0.537 57.631 58.200 -0.053 0.000 1.036 127 S CB 0.851 64.073 63.200 0.036 0.000 0.919 127 S HN 0.359 nan 8.310 nan 0.000 0.515 128 F N 1.540 121.509 119.950 0.031 0.000 2.529 128 F HA 0.266 4.762 4.527 -0.052 0.000 0.365 128 F C 1.711 177.532 175.800 0.035 0.000 1.102 128 F CA -0.125 57.906 58.000 0.052 0.000 1.271 128 F CB 0.632 39.695 39.000 0.104 0.000 1.120 128 F HN 0.687 nan 8.300 nan 0.000 0.579 129 K N 1.942 122.393 120.400 0.086 0.000 2.186 129 K HA 0.079 4.367 4.320 -0.054 0.000 0.202 129 K C -0.262 176.069 176.600 -0.449 0.000 1.052 129 K CA 0.992 57.112 56.287 -0.278 0.000 0.965 129 K CB 0.164 32.374 32.500 -0.484 0.000 0.746 129 K HN 0.437 nan 8.250 nan 0.000 0.457 130 F N 1.384 121.492 119.950 0.263 0.000 2.627 130 F HA 0.219 4.713 4.527 -0.055 0.000 0.344 130 F C -2.479 173.458 175.800 0.228 0.000 1.505 130 F CA -2.287 55.867 58.000 0.256 0.000 1.111 130 F CB 0.969 40.105 39.000 0.228 0.000 1.585 130 F HN -0.185 nan 8.300 nan 0.000 0.582 131 P HA 0.100 nan 4.420 nan 0.000 0.267 131 P C -0.033 177.474 177.300 0.345 0.000 1.205 131 P CA 0.339 63.590 63.100 0.251 0.000 0.765 131 P CB 1.454 33.345 31.700 0.320 0.000 0.828 132 I N 2.663 123.345 120.570 0.187 0.000 2.371 132 I HA 0.550 4.687 4.170 -0.054 0.000 0.290 132 I C 1.309 177.395 176.117 -0.051 0.000 1.028 132 I CA 0.642 62.008 61.300 0.110 0.000 1.345 132 I CB 0.734 38.748 38.000 0.023 0.000 1.407 132 I HN 0.632 nan 8.210 nan 0.000 0.501 133 G N 3.003 111.647 108.800 -0.260 0.000 2.367 133 G HA2 0.405 4.333 3.960 -0.054 0.000 0.272 133 G HA3 0.405 4.333 3.960 -0.054 0.000 0.272 133 G C 0.174 174.456 174.900 -1.030 0.000 1.271 133 G CA 0.012 44.625 45.100 -0.812 0.000 0.893 133 G HN 1.026 nan 8.290 nan 0.000 0.485 134 G N -1.437 106.559 108.800 -1.339 0.000 2.143 134 G HA2 0.165 4.093 3.960 -0.054 0.000 0.249 134 G HA3 0.165 4.093 3.960 -0.054 0.000 0.249 134 G C 0.629 175.355 174.900 -0.290 0.000 0.981 134 G CA 1.555 46.249 45.100 -0.676 0.000 0.665 134 G HN 2.347 nan 8.290 nan 0.000 0.528 135 T N -1.971 112.416 114.554 -0.278 0.000 2.944 135 T HA 0.860 5.178 4.350 -0.054 0.000 0.284 135 T C 1.446 176.073 174.700 -0.120 0.000 1.010 135 T CA 0.567 62.577 62.100 -0.149 0.000 1.025 135 T CB 2.101 70.899 68.868 -0.118 0.000 1.079 135 T HN 2.169 nan 8.240 nan 0.000 0.516 136 G N 0.915 109.676 108.800 -0.066 0.000 2.574 136 G HA2 0.072 4.000 3.960 -0.054 0.000 0.282 136 G HA3 0.072 4.000 3.960 -0.054 0.000 0.282 136 G C 0.434 175.304 174.900 -0.049 0.000 1.257 136 G CA 0.031 45.103 45.100 -0.046 0.000 0.956 136 G HN 1.933 nan 8.290 nan 0.000 0.560 137 A N 0.553 123.341 122.820 -0.052 0.000 2.981 137 A HA 0.634 4.921 4.320 -0.054 0.000 0.280 137 A C 0.922 178.473 177.584 -0.054 0.000 1.743 137 A CA 1.450 53.460 52.037 -0.045 0.000 1.430 137 A CB -1.156 17.804 19.000 -0.066 0.000 1.085 137 A HN 2.302 nan 8.150 nan 0.000 0.597 138 S N 0.731 116.401 115.700 -0.050 0.000 2.840 138 S HA 0.758 5.196 4.470 -0.054 0.000 0.307 138 S C -0.597 173.999 174.600 -0.007 0.000 1.180 138 S CA -0.755 57.411 58.200 -0.057 0.000 0.846 138 S CB 0.915 64.029 63.200 -0.143 0.000 1.233 138 S HN 0.338 nan 8.310 nan 0.000 0.548 139 I N 1.994 122.579 120.570 0.025 0.000 2.371 139 I HA 0.347 4.485 4.170 -0.054 0.000 0.282 139 I C -0.188 176.041 176.117 0.188 0.000 1.031 139 I CA -0.241 61.110 61.300 0.085 0.000 1.180 139 I CB 1.515 39.570 38.000 0.092 0.000 1.336 139 I HN 0.640 nan 8.210 nan 0.000 0.467 140 S N 6.952 122.748 115.700 0.160 0.000 2.835 140 S HA 0.268 4.706 4.470 -0.054 0.000 0.286 140 S C 0.023 174.771 174.600 0.248 0.000 1.194 140 S CA -0.159 58.201 58.200 0.267 0.000 1.031 140 S CB -0.531 62.739 63.200 0.117 0.000 1.216 140 S HN 0.748 nan 8.310 nan 0.000 0.502 141 N N 2.056 120.903 118.700 0.246 0.000 6.190 141 N HA -0.190 4.517 4.740 -0.054 0.000 0.396 141 N C -1.279 174.284 175.510 0.088 0.000 1.008 141 N CA 1.004 54.119 53.050 0.109 0.000 2.116 141 N CB -0.575 37.988 38.487 0.127 0.000 0.691 141 N HN 0.652 nan 8.380 nan 0.000 0.575 142 I N 1.145 121.766 120.570 0.085 0.000 2.478 142 I HA 0.227 4.365 4.170 -0.054 0.000 0.287 142 I C 0.074 176.294 176.117 0.172 0.000 1.042 142 I CA -1.023 60.327 61.300 0.083 0.000 1.067 142 I CB 1.880 39.887 38.000 0.012 0.000 1.233 142 I HN 0.217 nan 8.210 nan 0.000 0.431 143 V N 6.675 126.651 119.914 0.104 0.000 2.529 143 V HA 0.117 4.205 4.120 -0.054 0.000 0.292 143 V C -0.051 176.110 176.094 0.112 0.000 1.028 143 V CA 0.330 62.671 62.300 0.067 0.000 1.074 143 V CB -0.064 31.773 31.823 0.024 0.000 0.958 143 V HN 0.891 nan 8.190 nan 0.000 0.481 144 H N 1.465 120.511 119.070 -0.040 0.000 2.947 144 H HA 0.860 5.384 4.556 -0.054 0.000 0.290 144 H C -0.100 175.195 175.328 -0.056 0.000 1.430 144 H CA -0.374 55.637 56.048 -0.063 0.000 1.189 144 H CB 1.502 31.208 29.762 -0.094 0.000 1.875 144 H HN 0.529 nan 8.280 nan 0.000 0.568 145 T N -2.655 111.918 114.554 0.033 0.000 2.708 145 T HA 0.179 4.497 4.350 -0.054 0.000 0.256 145 T C 0.762 175.473 174.700 0.018 0.000 0.946 145 T CA -0.791 61.295 62.100 -0.023 0.000 1.039 145 T CB 0.780 69.638 68.868 -0.017 0.000 1.557 145 T HN 0.566 nan 8.240 nan 0.000 0.576 146 Q N 0.233 120.046 119.800 0.022 0.000 2.096 146 Q HA 0.224 4.532 4.340 -0.054 0.000 0.197 146 Q C 1.620 177.657 176.000 0.062 0.000 0.964 146 Q CA 1.547 57.391 55.803 0.070 0.000 0.838 146 Q CB -1.235 27.587 28.738 0.141 0.000 0.906 146 Q HN 1.082 nan 8.270 nan 0.000 0.444 147 G N 0.392 109.188 108.800 -0.007 0.000 2.564 147 G HA2 -0.279 3.648 3.960 -0.054 0.000 0.273 147 G HA3 -0.279 3.648 3.960 -0.054 0.000 0.273 147 G C 0.173 175.114 174.900 0.068 0.000 1.242 147 G CA 0.138 45.162 45.100 -0.128 0.000 0.951 147 G HN 0.376 nan 8.290 nan 0.000 0.564 148 W N 0.090 121.439 121.300 0.081 0.000 3.077 148 W HA 0.289 4.918 4.660 -0.053 0.000 0.245 148 W C 2.275 178.848 176.519 0.091 0.000 1.316 148 W CA 0.504 57.901 57.345 0.087 0.000 1.537 148 W CB -1.288 28.227 29.460 0.092 0.000 1.131 148 W HN 0.295 nan 8.180 nan 0.000 0.695 149 V N -0.810 119.274 119.914 0.284 0.000 2.719 149 V HA -0.198 3.890 4.120 -0.054 0.000 0.252 149 V C 1.131 177.407 176.094 0.303 0.000 1.065 149 V CA 1.809 64.253 62.300 0.240 0.000 1.086 149 V CB -0.465 31.465 31.823 0.179 0.000 0.700 149 V HN 0.148 nan 8.190 nan 0.000 0.467 150 Y N -2.425 117.953 120.300 0.130 0.000 2.551 150 Y HA 0.342 4.860 4.550 -0.054 0.000 0.297 150 Y C 0.847 176.833 175.900 0.142 0.000 0.968 150 Y CA -0.686 57.481 58.100 0.113 0.000 1.039 150 Y CB 0.429 38.934 38.460 0.075 0.000 1.418 150 Y HN 0.156 nan 8.280 nan 0.000 0.589 151 C N 2.573 122.012 119.300 0.230 0.000 2.398 151 C HA 0.288 4.716 4.460 -0.054 0.000 0.364 151 C C 1.821 176.938 174.990 0.213 0.000 1.219 151 C CA 0.240 59.382 59.018 0.207 0.000 2.312 151 C CB 0.246 28.079 27.740 0.156 0.000 2.428 151 C HN 0.658 nan 8.230 nan 0.000 0.564 152 H N 1.198 120.324 119.070 0.093 0.000 2.592 152 H HA 0.080 4.604 4.556 -0.054 0.000 0.265 152 H C 1.136 176.619 175.328 0.257 0.000 0.955 152 H CA 1.165 57.297 56.048 0.140 0.000 1.175 152 H CB -0.693 29.110 29.762 0.069 0.000 1.433 152 H HN 0.686 nan 8.280 nan 0.000 0.537 153 T N -0.908 113.528 114.554 -0.197 0.000 3.176 153 T HA 0.285 4.603 4.350 -0.054 0.000 0.263 153 T C -2.251 172.536 174.700 0.146 0.000 1.021 153 T CA -1.242 60.863 62.100 0.008 0.000 0.905 153 T CB 0.188 68.966 68.868 -0.149 0.000 1.057 153 T HN 0.201 nan 8.240 nan 0.000 0.558 154 P HA 0.478 nan 4.420 nan 0.000 0.276 154 P C 0.242 177.678 177.300 0.227 0.000 1.244 154 P CA -0.313 62.875 63.100 0.147 0.000 0.801 154 P CB 1.379 33.145 31.700 0.110 0.000 1.006 155 A N 0.157 122.997 122.820 0.035 0.000 2.469 155 A HA 0.360 4.648 4.320 -0.054 0.000 0.245 155 A C 0.788 178.409 177.584 0.062 0.000 1.221 155 A CA 0.487 52.493 52.037 -0.052 0.000 0.946 155 A CB 0.051 18.747 19.000 -0.507 0.000 1.049 155 A HN 0.636 nan 8.150 nan 0.000 0.529 156 T N -1.708 112.787 114.554 -0.099 0.000 2.693 156 T HA 0.415 4.733 4.350 -0.054 0.000 0.304 156 T C -2.108 171.975 174.700 -1.028 0.000 1.471 156 T CA -0.352 61.520 62.100 -0.380 0.000 0.993 156 T CB 1.446 70.152 68.868 -0.270 0.000 1.554 156 T HN 0.131 nan 8.240 nan 0.000 0.496 157 D N -0.611 118.984 120.400 -1.342 0.000 2.388 157 D HA 0.799 5.406 4.640 -0.054 0.000 0.254 157 D C 0.602 176.478 176.300 -0.707 0.000 1.111 157 D CA 0.289 53.587 54.000 -1.171 0.000 0.993 157 D CB 1.586 41.827 40.800 -0.931 0.000 1.118 157 D HN 0.622 nan 8.370 nan 0.000 0.502 158 A N 0.040 122.589 122.820 -0.451 0.000 2.042 158 A HA 0.113 4.401 4.320 -0.054 0.000 0.204 158 A C 1.990 179.354 177.584 -0.366 0.000 1.712 158 A CA 0.466 52.309 52.037 -0.322 0.000 0.890 158 A CB -0.563 18.391 19.000 -0.076 0.000 1.176 158 A HN 0.460 nan 8.150 nan 0.000 0.573 159 S N 0.580 116.145 115.700 -0.226 0.000 2.370 159 S HA -0.108 4.330 4.470 -0.054 0.000 0.226 159 S C 2.001 176.448 174.600 -0.256 0.000 1.033 159 S CA 1.534 59.591 58.200 -0.238 0.000 1.011 159 S CB -0.671 62.492 63.200 -0.062 0.000 0.852 159 S HN 0.760 nan 8.310 nan 0.000 0.457 160 G N 2.408 111.077 108.800 -0.217 0.000 2.453 160 G HA2 -0.139 3.789 3.960 -0.054 0.000 0.215 160 G HA3 -0.139 3.789 3.960 -0.054 0.000 0.215 160 G C -0.861 173.863 174.900 -0.293 0.000 1.201 160 G CA 0.794 45.814 45.100 -0.132 0.000 0.784 160 G HN 0.422 nan 8.290 nan 0.000 0.545 161 P HA -0.020 nan 4.420 nan 0.000 0.218 161 P C 2.093 179.161 177.300 -0.388 0.000 1.148 161 P CA 0.606 63.284 63.100 -0.703 0.000 0.822 161 P CB -0.027 31.032 31.700 -1.068 0.000 0.784 162 V N 0.374 120.042 119.914 -0.410 0.000 2.343 162 V HA -0.250 3.837 4.120 -0.054 0.000 0.247 162 V C 2.505 178.459 176.094 -0.232 0.000 1.051 162 V CA 2.013 64.100 62.300 -0.356 0.000 1.036 162 V CB -0.963 30.492 31.823 -0.614 0.000 0.654 162 V HN 0.113 nan 8.190 nan 0.000 0.451 163 K N 1.431 121.707 120.400 -0.208 0.000 2.057 163 K HA -0.077 4.211 4.320 -0.054 0.000 0.207 163 K C 2.016 178.573 176.600 -0.073 0.000 1.049 163 K CA 1.907 58.119 56.287 -0.125 0.000 0.931 163 K CB -0.769 31.668 32.500 -0.106 0.000 0.714 163 K HN 0.342 nan 8.250 nan 0.000 0.440 164 A N 0.289 123.076 122.820 -0.055 0.000 1.877 164 A HA -0.104 4.183 4.320 -0.054 0.000 0.216 164 A C 2.367 179.949 177.584 -0.004 0.000 1.186 164 A CA 1.994 54.035 52.037 0.005 0.000 0.620 164 A CB -0.853 18.194 19.000 0.078 0.000 0.822 164 A HN 0.137 nan 8.150 nan 0.000 0.443 165 V N -0.260 119.630 119.914 -0.041 0.000 2.358 165 V HA -0.226 3.861 4.120 -0.054 0.000 0.246 165 V C 2.603 178.700 176.094 0.005 0.000 1.047 165 V CA 1.811 64.098 62.300 -0.021 0.000 1.035 165 V CB -0.612 31.178 31.823 -0.055 0.000 0.658 165 V HN 0.481 nan 8.190 nan 0.000 0.452 166 M N -0.482 119.110 119.600 -0.013 0.000 2.296 166 M HA -0.110 4.337 4.480 -0.054 0.000 0.265 166 M C 1.835 178.195 176.300 0.100 0.000 1.064 166 M CA 1.310 56.627 55.300 0.029 0.000 1.109 166 M CB -1.252 31.334 32.600 -0.023 0.000 1.396 166 M HN 0.337 nan 8.290 nan 0.000 0.430 167 D N 0.668 121.097 120.400 0.048 0.000 2.097 167 D HA -0.174 4.434 4.640 -0.054 0.000 0.197 167 D C 1.899 178.259 176.300 0.099 0.000 0.984 167 D CA 1.476 55.502 54.000 0.044 0.000 0.826 167 D CB -0.136 40.661 40.800 -0.005 0.000 0.973 167 D HN 0.622 nan 8.370 nan 0.000 0.460 168 E N 0.246 120.494 120.200 0.080 0.000 2.208 168 E HA -0.076 4.241 4.350 -0.054 0.000 0.193 168 E C 1.540 178.206 176.600 0.110 0.000 0.988 168 E CA 0.592 57.043 56.400 0.085 0.000 0.828 168 E CB -0.193 29.544 29.700 0.061 0.000 0.763 168 E HN 0.251 nan 8.360 nan 0.000 0.478 169 L N 0.319 121.615 121.223 0.122 0.000 2.700 169 L HA 0.215 4.523 4.340 -0.054 0.000 0.234 169 L C 1.286 178.259 176.870 0.171 0.000 1.156 169 L CA -0.490 54.423 54.840 0.121 0.000 0.946 169 L CB -0.124 41.989 42.059 0.090 0.000 1.216 169 L HN 0.069 nan 8.230 nan 0.000 0.493 170 F N 1.796 121.780 119.950 0.058 0.000 2.154 170 F HA -0.242 4.254 4.527 -0.052 0.000 0.301 170 F C 2.189 178.062 175.800 0.121 0.000 1.087 170 F CA 1.825 59.874 58.000 0.083 0.000 1.274 170 F CB 0.113 39.152 39.000 0.065 0.000 1.009 170 F HN 0.175 nan 8.300 nan 0.000 0.485 171 E N -0.521 119.759 120.200 0.133 0.000 2.204 171 E HA -0.224 4.093 4.350 -0.054 0.000 0.195 171 E C 1.762 178.338 176.600 -0.040 0.000 0.990 171 E CA 1.296 57.712 56.400 0.027 0.000 0.821 171 E CB -0.153 29.590 29.700 0.072 0.000 0.750 171 E HN 0.436 nan 8.360 nan 0.000 0.477 172 E N -0.282 119.917 120.200 -0.001 0.000 2.371 172 E HA -0.064 4.254 4.350 -0.054 0.000 0.194 172 E C 1.260 177.845 176.600 -0.027 0.000 1.012 172 E CA 0.288 56.683 56.400 -0.009 0.000 0.860 172 E CB -0.058 29.661 29.700 0.033 0.000 0.811 172 E HN 0.233 nan 8.360 nan 0.000 0.502 173 F N 0.644 120.463 119.950 -0.217 0.000 2.270 173 F HA -0.061 4.436 4.527 -0.051 0.000 0.295 173 F C 1.950 177.568 175.800 -0.304 0.000 1.087 173 F CA 1.544 59.393 58.000 -0.253 0.000 1.365 173 F CB -0.128 38.675 39.000 -0.328 0.000 1.056 173 F HN -0.006 nan 8.300 nan 0.000 0.506 174 T N -1.594 112.754 114.554 -0.344 0.000 3.219 174 T HA 0.258 4.576 4.350 -0.054 0.000 0.249 174 T C 0.410 174.961 174.700 -0.248 0.000 1.099 174 T CA 0.275 62.160 62.100 -0.359 0.000 0.988 174 T CB -0.911 67.746 68.868 -0.351 0.000 0.999 174 T HN 0.286 nan 8.240 nan 0.000 0.550 175 S N 0.193 115.765 115.700 -0.214 0.000 2.651 175 S HA 0.719 5.157 4.470 -0.054 0.000 0.279 175 S C -0.733 173.781 174.600 -0.144 0.000 1.148 175 S CA -1.185 56.925 58.200 -0.151 0.000 0.837 175 S CB 1.559 64.696 63.200 -0.104 0.000 1.138 175 S HN 0.213 nan 8.310 nan 0.000 0.478 176 M N 1.560 121.090 119.600 -0.117 0.000 2.746 176 M HA 0.403 4.850 4.480 -0.054 0.000 0.209 176 M C 0.644 176.885 176.300 -0.098 0.000 1.077 176 M CA -0.143 55.093 55.300 -0.107 0.000 0.695 176 M CB 0.822 33.360 32.600 -0.102 0.000 1.416 176 M HN 0.829 nan 8.290 nan 0.000 0.459 177 R N 0.509 120.952 120.500 -0.095 0.000 2.397 177 R HA 0.358 4.666 4.340 -0.054 0.000 0.241 177 R C 0.016 176.242 176.300 -0.124 0.000 0.914 177 R CA 0.013 56.052 56.100 -0.103 0.000 1.071 177 R CB 0.649 30.896 30.300 -0.089 0.000 1.116 177 R HN 0.461 nan 8.270 nan 0.000 0.524 178 L N 0.958 122.116 121.223 -0.108 0.000 2.466 178 L HA 0.247 4.554 4.340 -0.054 0.000 0.257 178 L C -1.496 175.275 176.870 -0.165 0.000 1.189 178 L CA -1.874 52.892 54.840 -0.125 0.000 0.813 178 L CB 0.601 42.651 42.059 -0.014 0.000 1.118 178 L HN -0.097 nan 8.230 nan 0.000 0.471 179 P HA -0.021 nan 4.420 nan 0.000 0.221 179 P C -0.330 176.903 177.300 -0.111 0.000 1.150 179 P CA 0.783 63.741 63.100 -0.237 0.000 0.800 179 P CB 0.368 31.855 31.700 -0.355 0.000 0.787 180 A N -1.571 121.262 122.820 0.022 0.000 2.540 180 A HA 0.507 4.795 4.320 -0.054 0.000 0.291 180 A C -0.942 176.693 177.584 0.085 0.000 1.083 180 A CA -0.881 51.195 52.037 0.065 0.000 0.650 180 A CB -0.061 19.015 19.000 0.127 0.000 1.292 180 A HN 0.036 nan 8.150 nan 0.000 0.435 181 I N -0.987 119.616 120.570 0.055 0.000 2.813 181 I HA 0.526 4.664 4.170 -0.054 0.000 0.287 181 I C -0.603 175.536 176.117 0.036 0.000 1.196 181 I CA -0.327 60.994 61.300 0.035 0.000 1.421 181 I CB 0.480 38.490 38.000 0.017 0.000 1.365 181 I HN 0.182 nan 8.210 nan 0.000 0.591 182 V N 5.921 125.851 119.914 0.027 0.000 2.376 182 V HA 0.419 4.507 4.120 -0.054 0.000 0.287 182 V C -0.064 176.030 176.094 0.000 0.000 1.015 182 V CA -0.654 61.641 62.300 -0.008 0.000 0.834 182 V CB 1.174 33.004 31.823 0.011 0.000 1.001 182 V HN 0.652 nan 8.190 nan 0.000 0.428 183 R N 3.568 124.060 120.500 -0.014 0.000 2.254 183 R HA 0.623 4.931 4.340 -0.054 0.000 0.318 183 R C -0.729 175.569 176.300 -0.004 0.000 1.031 183 R CA -0.493 55.606 56.100 -0.002 0.000 0.905 183 R CB 1.639 31.933 30.300 -0.011 0.000 1.050 183 R HN 0.432 nan 8.270 nan 0.000 0.456 184 V N 1.975 121.896 119.914 0.011 0.000 2.495 184 V HA 0.512 4.600 4.120 -0.054 0.000 0.298 184 V C 0.004 176.103 176.094 0.009 0.000 1.031 184 V CA -0.491 61.812 62.300 0.006 0.000 0.871 184 V CB 2.045 33.872 31.823 0.008 0.000 0.988 184 V HN 0.746 nan 8.190 nan 0.000 0.432 185 S N 4.195 119.896 115.700 0.002 0.000 2.564 185 S HA 0.795 5.233 4.470 -0.054 0.000 0.274 185 S C -1.075 173.520 174.600 -0.009 0.000 1.124 185 S CA -0.537 57.669 58.200 0.010 0.000 0.869 185 S CB 2.123 65.332 63.200 0.015 0.000 1.105 185 S HN 0.697 nan 8.310 nan 0.000 0.472 186 L N 1.820 123.040 121.223 -0.006 0.000 2.401 186 L HA 0.942 5.250 4.340 -0.054 0.000 0.266 186 L C -1.282 175.570 176.870 -0.030 0.000 0.991 186 L CA -0.502 54.308 54.840 -0.049 0.000 0.818 186 L CB 1.633 43.623 42.059 -0.116 0.000 1.321 186 L HN 0.818 nan 8.230 nan 0.000 0.413 187 A N 2.347 125.132 122.820 -0.057 0.000 2.422 187 A HA 0.480 4.767 4.320 -0.054 0.000 0.302 187 A C 0.349 177.877 177.584 -0.095 0.000 1.041 187 A CA -0.499 51.508 52.037 -0.050 0.000 0.708 187 A CB 1.105 20.092 19.000 -0.022 0.000 1.257 187 A HN 0.987 nan 8.150 nan 0.000 0.414 188 C N 0.204 119.443 119.300 -0.103 0.000 2.562 188 C HA 0.431 4.859 4.460 -0.054 0.000 0.266 188 C C 1.065 175.993 174.990 -0.103 0.000 1.382 188 C CA -0.315 58.617 59.018 -0.144 0.000 1.742 188 C CB -2.616 25.023 27.740 -0.169 0.000 1.812 188 C HN 1.202 nan 8.230 nan 0.000 0.559 189 C N -0.613 118.647 119.300 -0.066 0.000 3.320 189 C HA 0.690 5.117 4.460 -0.054 0.000 0.335 189 C C 1.044 176.014 174.990 -0.032 0.000 1.430 189 C CA -0.523 58.468 59.018 -0.044 0.000 1.271 189 C CB -0.064 27.686 27.740 0.016 0.000 1.609 189 C HN 0.452 nan 8.230 nan 0.000 0.457 190 I N 0.212 120.773 120.570 -0.015 0.000 3.241 190 I HA 0.062 4.199 4.170 -0.054 0.000 0.280 190 I C 1.498 177.589 176.117 -0.045 0.000 1.320 190 I CA 1.164 62.446 61.300 -0.031 0.000 1.413 190 I CB -1.601 36.382 38.000 -0.028 0.000 1.060 190 I HN 0.722 nan 8.210 nan 0.000 0.500 191 N N 1.025 119.707 118.700 -0.030 0.000 2.364 191 N HA -0.028 4.679 4.740 -0.054 0.000 0.183 191 N C 0.521 175.997 175.510 -0.056 0.000 1.022 191 N CA 0.697 53.723 53.050 -0.040 0.000 0.883 191 N CB -0.188 38.284 38.487 -0.025 0.000 0.965 191 N HN 0.304 nan 8.380 nan 0.000 0.438 192 M N 0.720 120.294 119.600 -0.043 0.000 2.212 192 M HA -0.207 4.241 4.480 -0.054 0.000 0.193 192 M C -0.781 175.514 176.300 -0.008 0.000 0.493 192 M CA -0.236 55.048 55.300 -0.027 0.000 0.427 192 M CB -1.577 30.996 32.600 -0.044 0.000 1.120 192 M HN 0.239 nan 8.290 nan 0.000 0.929 193 C N 0.740 120.037 119.300 -0.006 0.000 2.679 193 C HA 0.535 4.963 4.460 -0.054 0.000 0.417 193 C C 1.681 176.688 174.990 0.028 0.000 1.302 193 C CA 0.727 59.748 59.018 0.005 0.000 1.973 193 C CB -0.135 27.603 27.740 -0.004 0.000 2.715 193 C HN 1.053 nan 8.230 nan 0.000 0.628 194 G N 2.082 110.908 108.800 0.044 0.000 2.669 194 G HA2 0.137 4.065 3.960 -0.054 0.000 0.250 194 G HA3 0.137 4.065 3.960 -0.054 0.000 0.250 194 G C 0.267 175.235 174.900 0.113 0.000 1.247 194 G CA 0.089 45.221 45.100 0.054 0.000 0.958 194 G HN 1.746 nan 8.290 nan 0.000 0.559 195 A N -1.227 121.648 122.820 0.090 0.000 2.624 195 A HA 0.712 5.000 4.320 -0.054 0.000 0.287 195 A C 1.798 179.400 177.584 0.029 0.000 1.087 195 A CA 1.400 53.465 52.037 0.048 0.000 0.964 195 A CB 0.446 19.445 19.000 -0.002 0.000 1.231 195 A HN 1.419 nan 8.150 nan 0.000 0.551 196 V N 1.255 121.248 119.914 0.133 0.000 2.295 196 V HA -0.243 3.844 4.120 -0.054 0.000 0.246 196 V C 2.551 178.717 176.094 0.121 0.000 1.049 196 V CA 2.256 64.617 62.300 0.102 0.000 1.024 196 V CB -0.864 31.010 31.823 0.085 0.000 0.648 196 V HN 0.909 nan 8.190 nan 0.000 0.447 197 H N -0.044 119.064 119.070 0.064 0.000 2.567 197 H HA -0.057 4.467 4.556 -0.053 0.000 0.276 197 H C 1.401 176.856 175.328 0.213 0.000 1.016 197 H CA 1.231 57.357 56.048 0.130 0.000 1.186 197 H CB -0.889 28.951 29.762 0.131 0.000 1.351 197 H HN 0.665 nan 8.280 nan 0.000 0.605 198 C N -0.776 118.370 119.300 -0.256 0.000 3.245 198 C HA 0.679 5.107 4.460 -0.054 0.000 0.254 198 C C -0.020 174.904 174.990 -0.111 0.000 1.931 198 C CA -0.747 58.147 59.018 -0.207 0.000 1.726 198 C CB -0.871 26.649 27.740 -0.366 0.000 3.348 198 C HN 0.259 nan 8.230 nan 0.000 0.458 199 S N 1.053 116.721 115.700 -0.053 0.000 2.638 199 S HA 0.362 4.800 4.470 -0.054 0.000 0.298 199 S C 0.493 175.081 174.600 -0.020 0.000 1.111 199 S CA -0.389 57.791 58.200 -0.033 0.000 1.027 199 S CB 1.336 64.525 63.200 -0.018 0.000 1.064 199 S HN 0.442 nan 8.310 nan 0.000 0.525 200 D N 0.580 120.959 120.400 -0.035 0.000 2.144 200 D HA 0.002 4.609 4.640 -0.054 0.000 0.199 200 D C 0.121 176.402 176.300 -0.033 0.000 0.984 200 D CA 1.377 55.343 54.000 -0.058 0.000 0.834 200 D CB 0.202 40.938 40.800 -0.105 0.000 0.955 200 D HN 0.354 nan 8.370 nan 0.000 0.465 201 I N 0.278 120.840 120.570 -0.014 0.000 2.512 201 I HA 0.347 4.485 4.170 -0.054 0.000 0.287 201 I C -0.098 176.025 176.117 0.010 0.000 1.069 201 I CA -0.651 60.655 61.300 0.011 0.000 1.056 201 I CB 2.433 40.441 38.000 0.014 0.000 1.229 201 I HN -0.223 nan 8.210 nan 0.000 0.429 202 G N 6.838 115.650 108.800 0.020 0.000 2.495 202 G HA2 0.790 4.718 3.960 -0.054 0.000 0.318 202 G HA3 0.790 4.718 3.960 -0.054 0.000 0.318 202 G C -1.216 173.684 174.900 -0.001 0.000 1.257 202 G CA -0.506 44.602 45.100 0.013 0.000 0.962 202 G HN 0.412 nan 8.290 nan 0.000 0.483 203 L N 1.792 122.998 121.223 -0.028 0.000 2.325 203 L HA 0.623 4.930 4.340 -0.054 0.000 0.281 203 L C -0.638 176.190 176.870 -0.071 0.000 1.004 203 L CA -1.049 53.754 54.840 -0.062 0.000 0.823 203 L CB 2.114 44.107 42.059 -0.109 0.000 1.236 203 L HN 0.181 nan 8.230 nan 0.000 0.415 204 V N 1.322 121.196 119.914 -0.067 0.000 2.588 204 V HA 0.557 4.645 4.120 -0.054 0.000 0.304 204 V C 0.520 176.562 176.094 -0.086 0.000 1.042 204 V CA -0.707 61.552 62.300 -0.067 0.000 0.877 204 V CB 1.843 33.644 31.823 -0.037 0.000 0.996 204 V HN 0.838 nan 8.190 nan 0.000 0.425 205 G N 4.521 113.254 108.800 -0.112 0.000 2.378 205 G HA2 0.611 4.539 3.960 -0.054 0.000 0.255 205 G HA3 0.611 4.539 3.960 -0.054 0.000 0.255 205 G C -0.480 174.343 174.900 -0.129 0.000 1.270 205 G CA -0.130 44.893 45.100 -0.128 0.000 0.876 205 G HN 0.937 nan 8.290 nan 0.000 0.521 206 I N -0.736 119.773 120.570 -0.101 0.000 2.969 206 I HA 0.642 4.780 4.170 -0.054 0.000 0.307 206 I C -0.925 175.131 176.117 -0.102 0.000 1.149 206 I CA -1.437 59.817 61.300 -0.077 0.000 1.008 206 I CB 2.252 40.298 38.000 0.077 0.000 1.232 206 I HN 0.460 nan 8.210 nan 0.000 0.435 207 H N 1.718 120.886 119.070 0.162 0.000 2.595 207 H HA 0.637 5.161 4.556 -0.054 0.000 0.346 207 H C -0.429 174.910 175.328 0.018 0.000 1.181 207 H CA -0.774 55.340 56.048 0.110 0.000 1.242 207 H CB 1.675 31.506 29.762 0.116 0.000 1.652 207 H HN 0.488 nan 8.280 nan 0.000 0.548 208 R N 0.042 120.462 120.500 -0.133 0.000 2.566 208 R HA 0.252 4.560 4.340 -0.054 0.000 0.388 208 R C -0.588 175.092 176.300 -1.033 0.000 0.989 208 R CA -0.118 55.590 56.100 -0.653 0.000 1.164 208 R CB 0.730 30.724 30.300 -0.511 0.000 1.459 208 R HN 0.377 nan 8.270 nan 0.000 0.553 209 K N 0.819 120.829 120.400 -0.650 0.000 2.468 209 K HA 0.399 4.686 4.320 -0.054 0.000 0.252 209 K C -2.877 173.672 176.600 -0.085 0.000 0.932 209 K CA -2.160 53.887 56.287 -0.399 0.000 0.794 209 K CB 2.519 34.898 32.500 -0.202 0.000 1.241 209 K HN -0.258 nan 8.250 nan 0.000 0.428 210 P HA 0.049 nan 4.420 nan 0.000 0.269 210 P C -2.408 174.903 177.300 0.019 0.000 1.215 210 P CA -0.862 62.336 63.100 0.164 0.000 0.780 210 P CB -0.090 31.697 31.700 0.144 0.000 0.898 211 P HA 0.127 nan 4.420 nan 0.000 0.272 211 P C -0.541 176.716 177.300 -0.072 0.000 1.230 211 P CA 0.192 63.244 63.100 -0.081 0.000 0.788 211 P CB 0.538 32.193 31.700 -0.075 0.000 0.949 212 M N 1.409 120.946 119.600 -0.105 0.000 2.274 212 M HA 0.346 4.794 4.480 -0.054 0.000 0.344 212 M C 0.307 176.538 176.300 -0.115 0.000 1.161 212 M CA -0.201 55.043 55.300 -0.094 0.000 1.126 212 M CB 0.528 33.071 32.600 -0.096 0.000 1.522 212 M HN 0.166 nan 8.290 nan 0.000 0.461 213 I N 1.589 122.063 120.570 -0.159 0.000 2.354 213 I HA 0.158 4.296 4.170 -0.054 0.000 0.286 213 I C -0.373 175.518 176.117 -0.376 0.000 1.007 213 I CA -0.579 60.546 61.300 -0.291 0.000 1.167 213 I CB 1.199 38.932 38.000 -0.446 0.000 1.320 213 I HN 0.551 nan 8.210 nan 0.000 0.458 214 D N 5.654 125.918 120.400 -0.228 0.000 2.517 214 D HA 0.098 4.705 4.640 -0.054 0.000 0.220 214 D C 1.135 177.361 176.300 -0.123 0.000 1.158 214 D CA 0.054 53.974 54.000 -0.134 0.000 0.992 214 D CB 0.269 41.041 40.800 -0.048 0.000 1.058 214 D HN 0.462 nan 8.370 nan 0.000 0.516 215 H N 1.449 120.526 119.070 0.012 0.000 2.387 215 H HA -0.159 4.365 4.556 -0.054 0.000 0.299 215 H C 1.853 177.188 175.328 0.011 0.000 1.099 215 H CA 1.928 57.983 56.048 0.011 0.000 1.315 215 H CB 0.356 30.122 29.762 0.008 0.000 1.380 215 H HN 0.566 nan 8.280 nan 0.000 0.513 216 E N 0.403 120.676 120.200 0.121 0.000 2.204 216 E HA -0.162 4.156 4.350 -0.054 0.000 0.195 216 E C 1.001 177.630 176.600 0.048 0.000 0.990 216 E CA 1.396 57.839 56.400 0.071 0.000 0.821 216 E CB 0.051 29.781 29.700 0.050 0.000 0.750 216 E HN 0.506 nan 8.360 nan 0.000 0.477 217 N N 0.082 118.804 118.700 0.037 0.000 2.210 217 N HA 0.098 4.806 4.740 -0.054 0.000 0.203 217 N C 1.678 177.203 175.510 0.025 0.000 1.175 217 N CA -0.052 53.013 53.050 0.026 0.000 0.894 217 N CB 0.426 38.924 38.487 0.019 0.000 1.041 217 N HN 0.147 nan 8.380 nan 0.000 0.506 218 L N 1.591 122.829 121.223 0.026 0.000 1.990 218 L HA -0.220 4.087 4.340 -0.054 0.000 0.213 218 L C 2.251 179.138 176.870 0.029 0.000 1.072 218 L CA 1.781 56.635 54.840 0.023 0.000 0.755 218 L CB -0.246 41.824 42.059 0.017 0.000 0.889 218 L HN 0.112 nan 8.230 nan 0.000 0.432 219 A N -0.684 122.158 122.820 0.037 0.000 1.972 219 A HA -0.188 4.100 4.320 -0.054 0.000 0.219 219 A C 2.034 179.630 177.584 0.022 0.000 1.169 219 A CA 1.651 53.706 52.037 0.030 0.000 0.635 219 A CB -0.428 18.592 19.000 0.033 0.000 0.810 219 A HN 0.582 nan 8.150 nan 0.000 0.446 220 E N 0.261 120.473 120.200 0.020 0.000 2.107 220 E HA -0.069 4.249 4.350 -0.054 0.000 0.191 220 E C 1.763 178.369 176.600 0.010 0.000 0.982 220 E CA 0.937 57.345 56.400 0.014 0.000 0.809 220 E CB -0.437 29.271 29.700 0.013 0.000 0.756 220 E HN 0.694 nan 8.360 nan 0.000 0.459 221 L N -0.304 120.926 121.223 0.011 0.000 2.554 221 L HA 0.156 4.464 4.340 -0.054 0.000 0.225 221 L C 0.469 177.342 176.870 0.005 0.000 1.104 221 L CA -0.092 54.752 54.840 0.006 0.000 0.866 221 L CB 0.400 42.464 42.059 0.008 0.000 1.047 221 L HN -0.043 nan 8.230 nan 0.000 0.468 222 c N -0.082 118.524 118.600 0.010 0.000 2.563 222 c HA 0.295 4.833 4.570 -0.054 0.000 0.314 222 c C 0.359 174.456 174.090 0.012 0.000 1.199 222 c CA -1.017 55.318 56.329 0.010 0.000 1.564 222 c CB 1.680 44.201 42.510 0.017 0.000 2.173 222 c HN 0.255 nan 8.230 nan 0.000 0.485 223 E N 2.538 122.743 120.200 0.009 0.000 1.865 223 E HA 0.085 4.402 4.350 -0.054 0.000 0.269 223 E C 0.987 177.595 176.600 0.014 0.000 1.177 223 E CA -0.211 56.195 56.400 0.010 0.000 0.932 223 E CB 0.236 29.940 29.700 0.007 0.000 1.066 223 E HN 0.462 nan 8.360 nan 0.000 0.405 224 I N 3.686 124.266 120.570 0.017 0.000 2.113 224 I HA -0.262 3.876 4.170 -0.054 0.000 0.242 224 I C -0.699 175.430 176.117 0.020 0.000 1.057 224 I CA 1.628 62.941 61.300 0.021 0.000 1.314 224 I CB -2.228 35.786 38.000 0.024 0.000 1.022 224 I HN 0.364 nan 8.210 nan 0.000 0.408 225 P HA -0.135 nan 4.420 nan 0.000 0.217 225 P C 2.278 179.588 177.300 0.016 0.000 1.148 225 P CA 1.246 64.355 63.100 0.016 0.000 0.828 225 P CB -0.034 31.674 31.700 0.013 0.000 0.783 226 L N -1.362 119.870 121.223 0.014 0.000 2.093 226 L HA -0.143 4.165 4.340 -0.054 0.000 0.208 226 L C 2.422 179.302 176.870 0.017 0.000 1.085 226 L CA 1.491 56.339 54.840 0.014 0.000 0.755 226 L CB -1.082 40.983 42.059 0.010 0.000 0.904 226 L HN -0.026 nan 8.230 nan 0.000 0.435 227 A N -0.395 122.437 122.820 0.020 0.000 1.930 227 A HA -0.103 4.185 4.320 -0.054 0.000 0.217 227 A C 2.318 179.918 177.584 0.026 0.000 1.175 227 A CA 1.367 53.419 52.037 0.026 0.000 0.627 227 A CB -0.615 18.402 19.000 0.029 0.000 0.815 227 A HN 0.178 nan 8.150 nan 0.000 0.443 228 V N -0.169 119.760 119.914 0.024 0.000 2.270 228 V HA -0.205 3.883 4.120 -0.054 0.000 0.245 228 V C 2.945 179.053 176.094 0.023 0.000 1.043 228 V CA 1.895 64.209 62.300 0.024 0.000 1.014 228 V CB -1.115 30.721 31.823 0.022 0.000 0.645 228 V HN 0.572 nan 8.190 nan 0.000 0.447 229 A N -0.370 122.463 122.820 0.021 0.000 2.209 229 A HA 0.159 4.446 4.320 -0.054 0.000 0.212 229 A C 2.175 179.774 177.584 0.024 0.000 1.158 229 A CA 1.350 53.400 52.037 0.022 0.000 0.742 229 A CB -0.454 18.557 19.000 0.018 0.000 0.790 229 A HN 0.554 nan 8.150 nan 0.000 0.472 230 A N -1.629 121.206 122.820 0.024 0.000 2.169 230 A HA 0.136 4.423 4.320 -0.054 0.000 0.212 230 A C 1.143 178.744 177.584 0.028 0.000 1.153 230 A CA 0.597 52.649 52.037 0.024 0.000 0.756 230 A CB -0.792 18.222 19.000 0.024 0.000 0.813 230 A HN 0.581 nan 8.150 nan 0.000 0.471 231 C N 1.181 120.499 119.300 0.031 0.000 2.373 231 C HA 0.504 4.932 4.460 -0.054 0.000 0.354 231 C C -0.975 174.047 174.990 0.053 0.000 1.249 231 C CA -1.578 57.459 59.018 0.033 0.000 1.784 231 C CB 0.213 27.970 27.740 0.029 0.000 2.408 231 C HN 0.402 nan 8.230 nan 0.000 0.542 232 P HA -0.042 nan 4.420 nan 0.000 0.221 232 P C 1.115 178.546 177.300 0.217 0.000 1.150 232 P CA 1.430 64.624 63.100 0.158 0.000 0.800 232 P CB 0.069 31.831 31.700 0.102 0.000 0.787 233 T N -4.592 110.043 114.554 0.134 0.000 3.176 233 T HA 0.576 4.893 4.350 -0.054 0.000 0.263 233 T C 0.880 175.612 174.700 0.053 0.000 1.021 233 T CA 0.001 62.168 62.100 0.111 0.000 0.905 233 T CB -0.665 68.253 68.868 0.084 0.000 1.057 233 T HN 0.118 nan 8.240 nan 0.000 0.558 234 A N 0.404 123.251 122.820 0.046 0.000 2.704 234 A HA -0.062 4.225 4.320 -0.054 0.000 0.299 234 A C 1.603 179.201 177.584 0.023 0.000 1.507 234 A CA 0.818 52.873 52.037 0.029 0.000 0.776 234 A CB -2.089 16.923 19.000 0.021 0.000 1.027 234 A HN 1.399 nan 8.150 nan 0.000 0.475 235 A N -1.196 121.637 122.820 0.022 0.000 2.238 235 A HA 0.499 4.787 4.320 -0.054 0.000 0.210 235 A C 0.793 178.390 177.584 0.022 0.000 1.179 235 A CA 1.063 53.110 52.037 0.018 0.000 0.827 235 A CB 0.216 19.220 19.000 0.007 0.000 0.856 235 A HN 1.179 nan 8.150 nan 0.000 0.488 236 V N 1.413 121.341 119.914 0.024 0.000 2.435 236 V HA 0.475 4.563 4.120 -0.054 0.000 0.290 236 V C -0.109 176.001 176.094 0.027 0.000 1.030 236 V CA -0.568 61.748 62.300 0.028 0.000 0.881 236 V CB 1.293 33.133 31.823 0.028 0.000 0.983 236 V HN 0.625 nan 8.190 nan 0.000 0.445 237 K N 4.298 124.717 120.400 0.030 0.000 2.509 237 K HA 0.762 5.050 4.320 -0.054 0.000 0.266 237 K C -3.312 173.308 176.600 0.033 0.000 0.987 237 K CA -2.166 54.138 56.287 0.028 0.000 0.868 237 K CB 2.414 34.928 32.500 0.024 0.000 1.421 237 K HN 0.281 nan 8.250 nan 0.000 0.444 238 P HA 0.309 nan 4.420 nan 0.000 0.279 238 P C -1.085 176.233 177.300 0.030 0.000 1.239 238 P CA -0.443 62.676 63.100 0.031 0.000 0.789 238 P CB 0.496 32.210 31.700 0.024 0.000 0.933 239 I N -2.070 118.522 120.570 0.035 0.000 3.093 239 I HA 0.548 4.686 4.170 -0.054 0.000 0.308 239 I C -0.907 175.221 176.117 0.019 0.000 1.303 239 I CA -0.750 60.565 61.300 0.025 0.000 0.975 239 I CB 1.398 39.415 38.000 0.027 0.000 1.286 239 I HN -0.009 nan 8.210 nan 0.000 0.459 240 T N 2.535 117.090 114.554 0.001 0.000 2.806 240 T HA 0.859 5.177 4.350 -0.054 0.000 0.290 240 T C -0.025 174.650 174.700 -0.042 0.000 0.966 240 T CA 0.051 62.144 62.100 -0.011 0.000 1.060 240 T CB 1.041 69.901 68.868 -0.012 0.000 0.927 240 T HN 0.948 nan 8.240 nan 0.000 0.485 241 A N 3.113 125.896 122.820 -0.060 0.000 2.443 241 A HA 0.916 5.203 4.320 -0.054 0.000 0.278 241 A C -0.876 176.645 177.584 -0.104 0.000 1.252 241 A CA -0.949 50.997 52.037 -0.152 0.000 0.816 241 A CB 1.305 20.124 19.000 -0.301 0.000 1.369 241 A HN 0.765 nan 8.150 nan 0.000 0.446 242 E N -0.971 119.151 120.200 -0.131 0.000 2.293 242 E HA 0.619 4.936 4.350 -0.054 0.000 0.270 242 E C -1.650 174.924 176.600 -0.044 0.000 0.879 242 E CA -0.721 55.639 56.400 -0.066 0.000 0.756 242 E CB 1.712 31.378 29.700 -0.056 0.000 1.208 242 E HN 0.423 nan 8.360 nan 0.000 0.428 243 V N 3.428 123.334 119.914 -0.013 0.000 2.443 243 V HA 0.372 4.460 4.120 -0.054 0.000 0.293 243 V C -0.531 175.564 176.094 0.003 0.000 1.021 243 V CA -1.178 61.125 62.300 0.006 0.000 0.848 243 V CB 1.109 32.944 31.823 0.021 0.000 0.998 243 V HN 0.853 nan 8.190 nan 0.000 0.424 244 N N 3.862 122.564 118.700 0.003 0.000 2.714 244 N HA -0.206 4.501 4.740 -0.054 0.000 0.253 244 N C 1.252 176.760 175.510 -0.003 0.000 1.024 244 N CA 1.310 54.361 53.050 0.001 0.000 0.726 244 N CB -0.967 37.523 38.487 0.004 0.000 0.908 244 N HN 1.590 nan 8.380 nan 0.000 0.542 245 G N -1.562 107.234 108.800 -0.008 0.000 2.186 245 G HA2 -0.379 3.549 3.960 -0.054 0.000 0.266 245 G HA3 -0.379 3.549 3.960 -0.054 0.000 0.266 245 G C 0.137 175.031 174.900 -0.010 0.000 0.982 245 G CA 1.241 46.335 45.100 -0.010 0.000 0.670 245 G HN 0.565 nan 8.290 nan 0.000 0.533 246 Q N -0.181 119.614 119.800 -0.008 0.000 2.297 246 Q HA 0.659 4.967 4.340 -0.054 0.000 0.268 246 Q C 0.289 176.283 176.000 -0.010 0.000 1.045 246 Q CA -0.549 55.250 55.803 -0.007 0.000 0.861 246 Q CB 0.866 29.603 28.738 -0.002 0.000 1.344 246 Q HN 0.396 nan 8.270 nan 0.000 0.452 247 K N 0.483 120.878 120.400 -0.009 0.000 2.298 247 K HA 0.489 4.777 4.320 -0.054 0.000 0.280 247 K C -0.451 176.147 176.600 -0.003 0.000 1.032 247 K CA -0.452 55.829 56.287 -0.011 0.000 0.958 247 K CB 0.619 33.114 32.500 -0.008 0.000 0.978 247 K HN 0.460 nan 8.250 nan 0.000 0.472 248 V N -1.226 118.686 119.914 -0.003 0.000 3.114 248 V HA 0.444 4.531 4.120 -0.054 0.000 0.308 248 V C -1.049 175.056 176.094 0.018 0.000 1.168 248 V CA -1.330 60.976 62.300 0.011 0.000 1.015 248 V CB 1.948 33.785 31.823 0.023 0.000 1.050 248 V HN 0.554 nan 8.190 nan 0.000 0.433 249 K N 1.884 122.300 120.400 0.027 0.000 2.234 249 K HA 0.732 5.020 4.320 -0.054 0.000 0.282 249 K C -0.204 176.431 176.600 0.059 0.000 1.039 249 K CA 0.040 56.347 56.287 0.034 0.000 0.928 249 K CB 1.521 34.038 32.500 0.027 0.000 1.039 249 K HN 0.923 nan 8.250 nan 0.000 0.470 250 S N 1.082 116.826 115.700 0.074 0.000 3.341 250 S HA 0.612 5.050 4.470 -0.054 0.000 0.326 250 S C -1.454 173.207 174.600 0.101 0.000 1.178 250 S CA -0.531 57.743 58.200 0.123 0.000 1.002 250 S CB 0.995 64.359 63.200 0.274 0.000 1.385 250 S HN 0.382 nan 8.310 nan 0.000 0.710 251 V N -0.905 119.087 119.914 0.128 0.000 3.130 251 V HA 1.051 5.139 4.120 -0.054 0.000 0.310 251 V C -0.760 175.405 176.094 0.119 0.000 1.158 251 V CA -0.562 61.792 62.300 0.090 0.000 1.029 251 V CB 1.040 32.896 31.823 0.055 0.000 1.057 251 V HN 1.274 nan 8.190 nan 0.000 0.436 252 A N 2.741 125.611 122.820 0.083 0.000 2.371 252 A HA 0.924 5.211 4.320 -0.054 0.000 0.311 252 A C -0.918 176.700 177.584 0.056 0.000 1.068 252 A CA -0.682 51.405 52.037 0.083 0.000 0.744 252 A CB 1.325 20.363 19.000 0.064 0.000 1.239 252 A HN 0.943 nan 8.150 nan 0.000 0.435 253 I N 2.102 122.704 120.570 0.053 0.000 2.389 253 I HA 0.230 4.368 4.170 -0.054 0.000 0.288 253 I C 0.230 176.371 176.117 0.040 0.000 0.999 253 I CA -0.331 60.993 61.300 0.041 0.000 1.129 253 I CB 1.779 39.800 38.000 0.036 0.000 1.288 253 I HN 0.829 nan 8.210 nan 0.000 0.444 254 N N 5.557 124.277 118.700 0.034 0.000 2.448 254 N HA 0.063 4.770 4.740 -0.054 0.000 0.250 254 N C 0.716 176.248 175.510 0.036 0.000 1.136 254 N CA -0.364 52.705 53.050 0.032 0.000 0.953 254 N CB 0.467 38.969 38.487 0.025 0.000 1.251 254 N HN 0.508 nan 8.380 nan 0.000 0.502 255 N N 2.578 121.307 118.700 0.048 0.000 2.334 255 N HA -0.157 4.551 4.740 -0.054 0.000 0.187 255 N C 0.179 175.732 175.510 0.072 0.000 1.016 255 N CA 1.000 54.094 53.050 0.073 0.000 0.879 255 N CB 0.088 38.622 38.487 0.078 0.000 0.965 255 N HN 0.656 nan 8.380 nan 0.000 0.438 256 D N -0.158 120.271 120.400 0.047 0.000 2.347 256 D HA 0.023 4.631 4.640 -0.054 0.000 0.213 256 D C 1.406 177.719 176.300 0.022 0.000 0.985 256 D CA 0.413 54.438 54.000 0.040 0.000 0.879 256 D CB 0.187 41.005 40.800 0.031 0.000 0.919 256 D HN 0.329 nan 8.370 nan 0.000 0.526 257 R N -0.458 120.049 120.500 0.011 0.000 2.308 257 R HA 0.157 4.465 4.340 -0.054 0.000 0.202 257 R C 0.591 176.865 176.300 -0.043 0.000 0.898 257 R CA -0.166 55.933 56.100 -0.002 0.000 1.046 257 R CB 0.515 30.820 30.300 0.009 0.000 1.026 257 R HN 0.001 nan 8.270 nan 0.000 0.512 258 C N 2.148 121.410 119.300 -0.062 0.000 2.499 258 C HA 0.260 4.688 4.460 -0.054 0.000 0.386 258 C C 1.035 175.717 174.990 -0.514 0.000 1.293 258 C CA -0.606 58.317 59.018 -0.158 0.000 1.884 258 C CB -0.157 27.561 27.740 -0.036 0.000 2.509 258 C HN 0.437 nan 8.230 nan 0.000 0.566 259 M N 5.235 124.450 119.600 -0.643 0.000 2.685 259 M HA 0.394 4.841 4.480 -0.054 0.000 0.355 259 M C 0.091 175.738 176.300 -1.089 0.000 1.197 259 M CA -0.461 54.181 55.300 -1.097 0.000 0.947 259 M CB -1.144 31.197 32.600 -0.433 0.000 1.346 259 M HN 0.667 nan 8.290 nan 0.000 0.516 260 Y N -2.000 118.320 120.300 0.034 0.000 3.721 260 Y HA -0.374 4.143 4.550 -0.054 0.000 0.218 260 Y C 1.740 177.699 175.900 0.098 0.000 1.188 260 Y CA 0.101 58.229 58.100 0.046 0.000 1.607 260 Y CB -2.919 35.584 38.460 0.071 0.000 1.496 260 Y HN 0.776 nan 8.280 nan 0.000 0.626 261 C N -1.419 117.919 119.300 0.063 0.000 2.435 261 C HA 0.372 4.800 4.460 -0.054 0.000 0.279 261 C C 2.524 177.601 174.990 0.145 0.000 1.321 261 C CA 0.575 59.646 59.018 0.087 0.000 1.752 261 C CB -0.617 27.115 27.740 -0.014 0.000 1.959 261 C HN 1.809 nan 8.230 nan 0.000 0.500 262 G N 1.129 109.987 108.800 0.097 0.000 2.157 262 G HA2 -0.345 3.583 3.960 -0.054 0.000 0.248 262 G HA3 -0.345 3.583 3.960 -0.054 0.000 0.248 262 G C 0.692 175.660 174.900 0.114 0.000 0.979 262 G CA 0.602 45.760 45.100 0.097 0.000 0.650 262 G HN 0.716 nan 8.290 nan 0.000 0.529 263 N N -0.067 118.674 118.700 0.068 0.000 2.289 263 N HA -0.165 4.542 4.740 -0.054 0.000 0.184 263 N C 2.654 178.196 175.510 0.055 0.000 1.016 263 N CA 2.004 55.083 53.050 0.047 0.000 0.872 263 N CB -0.307 38.192 38.487 0.021 0.000 0.973 263 N HN 0.914 nan 8.380 nan 0.000 0.433 264 C N -0.621 118.720 119.300 0.069 0.000 2.435 264 C HA -0.014 4.413 4.460 -0.054 0.000 0.279 264 C C 2.507 177.566 174.990 0.114 0.000 1.321 264 C CA -0.109 58.952 59.018 0.071 0.000 1.752 264 C CB -1.830 25.948 27.740 0.062 0.000 1.959 264 C HN 0.463 nan 8.230 nan 0.000 0.500 265 Y N 2.711 123.012 120.300 0.002 0.000 2.314 265 Y HA -0.004 4.514 4.550 -0.054 0.000 0.293 265 Y C 2.532 178.460 175.900 0.047 0.000 1.129 265 Y CA 1.881 59.989 58.100 0.013 0.000 1.201 265 Y CB -0.984 37.471 38.460 -0.008 0.000 0.999 265 Y HN 0.325 nan 8.280 nan 0.000 0.541 266 T N 0.620 115.151 114.554 -0.037 0.000 2.759 266 T HA -0.162 4.155 4.350 -0.054 0.000 0.269 266 T C 1.666 176.322 174.700 -0.073 0.000 1.042 266 T CA 1.804 63.848 62.100 -0.093 0.000 1.140 266 T CB -0.159 68.697 68.868 -0.021 0.000 0.864 266 T HN 0.231 nan 8.240 nan 0.000 0.455 267 M N -0.278 119.303 119.600 -0.032 0.000 2.541 267 M HA 0.273 4.720 4.480 -0.054 0.000 0.252 267 M C 0.797 177.083 176.300 -0.024 0.000 1.125 267 M CA 0.020 55.308 55.300 -0.019 0.000 1.091 267 M CB -0.768 31.834 32.600 0.004 0.000 1.420 267 M HN 0.259 nan 8.290 nan 0.000 0.486 268 c N 3.042 121.627 118.600 -0.025 0.000 2.620 268 c HA 0.458 4.996 4.570 -0.054 0.000 0.356 268 c C -1.541 172.569 174.090 0.033 0.000 1.082 268 c CA -1.156 55.177 56.329 0.006 0.000 1.293 268 c CB 1.431 43.966 42.510 0.042 0.000 1.836 268 c HN 0.196 nan 8.230 nan 0.000 0.453 269 P HA -0.016 nan 4.420 nan 0.000 0.231 269 P C 0.862 178.290 177.300 0.212 0.000 1.158 269 P CA 1.223 64.367 63.100 0.074 0.000 0.763 269 P CB 0.118 31.819 31.700 0.000 0.000 0.805 270 A N -0.512 122.385 122.820 0.129 0.000 2.337 270 A HA 0.232 4.519 4.320 -0.054 0.000 0.227 270 A C 1.243 178.863 177.584 0.061 0.000 1.259 270 A CA 0.063 52.145 52.037 0.076 0.000 0.870 270 A CB -0.739 18.274 19.000 0.023 0.000 0.927 270 A HN 0.179 nan 8.150 nan 0.000 0.497 271 L N 1.208 122.529 121.223 0.163 0.000 3.083 271 L HA 0.239 4.547 4.340 -0.054 0.000 0.286 271 L C -2.500 174.317 176.870 -0.087 0.000 1.307 271 L CA -1.598 53.283 54.840 0.069 0.000 0.897 271 L CB 0.961 43.082 42.059 0.103 0.000 1.306 271 L HN 0.102 nan 8.230 nan 0.000 0.569 272 P HA 0.018 nan 4.420 nan 0.000 0.269 272 P C 0.366 177.347 177.300 -0.531 0.000 1.215 272 P CA 0.224 62.804 63.100 -0.866 0.000 0.780 272 P CB 1.529 32.940 31.700 -0.483 0.000 0.898 273 L N -0.305 120.562 121.223 -0.592 0.000 3.500 273 L HA 0.246 4.554 4.340 -0.054 0.000 0.320 273 L C 0.573 177.253 176.870 -0.317 0.000 1.205 273 L CA -0.329 54.277 54.840 -0.389 0.000 1.117 273 L CB -0.095 41.735 42.059 -0.381 0.000 1.542 273 L HN 0.291 nan 8.230 nan 0.000 0.622 274 S N 0.761 116.309 115.700 -0.252 0.000 2.563 274 S HA 0.223 4.661 4.470 -0.054 0.000 0.284 274 S C -0.218 174.392 174.600 0.015 0.000 1.331 274 S CA 0.105 58.307 58.200 0.003 0.000 1.047 274 S CB 0.643 63.905 63.200 0.104 0.000 0.859 274 S HN 0.522 nan 8.310 nan 0.000 0.514 275 D N 1.365 121.824 120.400 0.098 0.000 2.861 275 D HA 0.262 4.869 4.640 -0.054 0.000 0.216 275 D C 1.032 177.383 176.300 0.084 0.000 1.323 275 D CA -0.162 53.866 54.000 0.047 0.000 0.917 275 D CB 1.267 42.078 40.800 0.018 0.000 1.582 275 D HN 0.671 nan 8.370 nan 0.000 0.576 276 G N 2.004 110.828 108.800 0.040 0.000 2.476 276 G HA2 -0.291 3.637 3.960 -0.054 0.000 0.218 276 G HA3 -0.291 3.637 3.960 -0.054 0.000 0.218 276 G C 1.326 176.272 174.900 0.077 0.000 1.164 276 G CA 2.104 47.233 45.100 0.048 0.000 0.768 276 G HN 0.579 nan 8.290 nan 0.000 0.560 277 T N -2.182 112.401 114.554 0.048 0.000 3.035 277 T HA 0.228 4.546 4.350 -0.054 0.000 0.259 277 T C 2.394 177.137 174.700 0.072 0.000 1.078 277 T CA 1.312 63.445 62.100 0.056 0.000 1.132 277 T CB -0.005 68.872 68.868 0.014 0.000 0.900 277 T HN 0.227 nan 8.240 nan 0.000 0.480 278 G N 1.447 110.271 108.800 0.040 0.000 2.430 278 G HA2 0.046 3.974 3.960 -0.054 0.000 0.216 278 G HA3 0.046 3.974 3.960 -0.054 0.000 0.216 278 G C 0.258 175.216 174.900 0.098 0.000 1.146 278 G CA 0.049 45.140 45.100 -0.015 0.000 0.793 278 G HN 0.431 nan 8.290 nan 0.000 0.537 279 D N 0.272 120.800 120.400 0.212 0.000 2.362 279 D HA 0.523 5.130 4.640 -0.054 0.000 0.242 279 D C 0.719 177.269 176.300 0.416 0.000 1.132 279 D CA 0.787 54.957 54.000 0.284 0.000 0.907 279 D CB 1.572 42.524 40.800 0.253 0.000 1.195 279 D HN 0.284 nan 8.370 nan 0.000 0.429 280 G N -0.524 108.488 108.800 0.352 0.000 2.500 280 G HA2 0.528 4.455 3.960 -0.054 0.000 0.299 280 G HA3 0.528 4.455 3.960 -0.054 0.000 0.299 280 G C -1.448 173.396 174.900 -0.094 0.000 1.242 280 G CA -0.662 44.452 45.100 0.023 0.000 0.859 280 G HN 0.394 nan 8.290 nan 0.000 0.481 281 I N 0.738 121.129 120.570 -0.300 0.000 2.608 281 I HA 0.636 4.774 4.170 -0.054 0.000 0.295 281 I C 0.162 176.183 176.117 -0.160 0.000 1.049 281 I CA -1.019 60.174 61.300 -0.178 0.000 1.063 281 I CB 2.248 40.152 38.000 -0.161 0.000 1.248 281 I HN 0.697 nan 8.210 nan 0.000 0.424 282 A N 6.954 129.735 122.820 -0.065 0.000 2.305 282 A HA 0.810 5.098 4.320 -0.054 0.000 0.322 282 A C -0.658 176.916 177.584 -0.017 0.000 1.187 282 A CA -0.470 51.557 52.037 -0.018 0.000 0.825 282 A CB 0.673 19.683 19.000 0.016 0.000 1.164 282 A HN 0.647 nan 8.150 nan 0.000 0.498 283 I N 2.598 123.176 120.570 0.012 0.000 2.354 283 I HA 0.366 4.504 4.170 -0.054 0.000 0.292 283 I C -0.202 175.953 176.117 0.064 0.000 0.989 283 I CA 0.054 61.374 61.300 0.034 0.000 1.188 283 I CB 1.528 39.561 38.000 0.055 0.000 1.342 283 I HN 0.643 nan 8.210 nan 0.000 0.457 284 M N 6.943 126.577 119.600 0.057 0.000 2.602 284 M HA 0.753 5.200 4.480 -0.054 0.000 0.312 284 M C -0.752 175.594 176.300 0.076 0.000 1.181 284 M CA -0.964 54.377 55.300 0.068 0.000 0.910 284 M CB 2.728 35.361 32.600 0.054 0.000 1.723 284 M HN 0.427 nan 8.290 nan 0.000 0.459 285 V N -2.148 117.818 119.914 0.087 0.000 3.216 285 V HA 0.986 5.073 4.120 -0.054 0.000 0.302 285 V C 0.031 176.171 176.094 0.076 0.000 1.286 285 V CA 0.084 62.423 62.300 0.065 0.000 1.048 285 V CB 1.413 33.267 31.823 0.052 0.000 1.081 285 V HN 1.131 nan 8.190 nan 0.000 0.442 286 G N 0.224 109.037 108.800 0.022 0.000 2.175 286 G HA2 0.062 3.990 3.960 -0.054 0.000 0.244 286 G HA3 0.062 3.990 3.960 -0.054 0.000 0.244 286 G C 0.629 175.552 174.900 0.038 0.000 0.982 286 G CA 0.146 45.262 45.100 0.026 0.000 0.641 286 G HN 2.123 nan 8.290 nan 0.000 0.527 287 G N -0.187 108.631 108.800 0.030 0.000 2.477 287 G HA2 0.812 4.739 3.960 -0.054 0.000 0.304 287 G HA3 0.812 4.739 3.960 -0.054 0.000 0.304 287 G C -0.253 174.626 174.900 -0.035 0.000 1.175 287 G CA 0.140 45.247 45.100 0.011 0.000 0.907 287 G HN 1.216 nan 8.290 nan 0.000 0.509 288 K N -0.609 119.752 120.400 -0.065 0.000 2.610 288 K HA 0.390 4.677 4.320 -0.054 0.000 0.278 288 K C -0.967 175.573 176.600 -0.101 0.000 0.964 288 K CA -0.871 55.373 56.287 -0.072 0.000 0.859 288 K CB 1.462 33.931 32.500 -0.052 0.000 1.434 288 K HN 0.317 nan 8.250 nan 0.000 0.410 289 I N 1.293 121.810 120.570 -0.089 0.000 4.139 289 I HA 0.049 4.187 4.170 -0.054 0.000 0.320 289 I C 0.297 176.370 176.117 -0.074 0.000 1.290 289 I CA 0.328 61.569 61.300 -0.097 0.000 1.253 289 I CB 0.787 38.731 38.000 -0.093 0.000 1.122 289 I HN 0.777 nan 8.210 nan 0.000 0.421 290 S N 0.447 116.114 115.700 -0.056 0.000 2.589 290 S HA 0.092 4.530 4.470 -0.054 0.000 0.265 290 S C 0.692 175.262 174.600 -0.049 0.000 1.342 290 S CA -0.200 57.973 58.200 -0.044 0.000 1.005 290 S CB 0.333 63.516 63.200 -0.028 0.000 0.909 290 S HN 0.395 nan 8.310 nan 0.000 0.555 291 N N 0.189 118.863 118.700 -0.043 0.000 2.238 291 N HA 0.077 4.785 4.740 -0.054 0.000 0.222 291 N C -0.056 175.430 175.510 -0.040 0.000 1.133 291 N CA -0.106 52.916 53.050 -0.046 0.000 0.854 291 N CB 0.177 38.638 38.487 -0.043 0.000 1.041 291 N HN 0.596 nan 8.380 nan 0.000 0.510 292 R N 1.837 122.318 120.500 -0.033 0.000 2.404 292 R HA 0.043 4.350 4.340 -0.054 0.000 0.315 292 R C 1.041 177.320 176.300 -0.034 0.000 1.032 292 R CA 0.291 56.373 56.100 -0.030 0.000 0.992 292 R CB -0.127 30.164 30.300 -0.015 0.000 0.959 292 R HN 0.162 nan 8.270 nan 0.000 0.428 293 I N 0.898 121.441 120.570 -0.044 0.000 4.823 293 I HA -0.516 3.622 4.170 -0.054 0.000 0.040 293 I C -0.074 176.013 176.117 -0.051 0.000 0.632 293 I CA 1.662 62.934 61.300 -0.047 0.000 0.503 293 I CB -1.131 36.846 38.000 -0.039 0.000 0.507 293 I HN 0.496 nan 8.210 nan 0.000 0.153 294 K N 1.855 122.223 120.400 -0.054 0.000 2.098 294 K HA 0.528 4.816 4.320 -0.054 0.000 0.261 294 K C -0.382 176.174 176.600 -0.073 0.000 0.987 294 K CA -0.173 56.068 56.287 -0.076 0.000 0.916 294 K CB 1.228 33.671 32.500 -0.095 0.000 1.039 294 K HN 0.319 nan 8.250 nan 0.000 0.455 295 V N -0.246 119.618 119.914 -0.083 0.000 3.185 295 V HA 0.349 4.437 4.120 -0.054 0.000 0.305 295 V C -2.161 173.874 176.094 -0.098 0.000 1.090 295 V CA -1.639 60.611 62.300 -0.084 0.000 1.107 295 V CB 0.062 31.834 31.823 -0.084 0.000 1.061 295 V HN 0.581 nan 8.190 nan 0.000 0.480 296 P HA 0.292 nan 4.420 nan 0.000 0.269 296 P C -0.558 176.628 177.300 -0.190 0.000 1.217 296 P CA 0.234 63.246 63.100 -0.146 0.000 0.783 296 P CB 0.546 32.147 31.700 -0.165 0.000 0.898 297 S N -0.159 115.419 115.700 -0.203 0.000 2.570 297 S HA 0.605 5.043 4.470 -0.054 0.000 0.270 297 S C -1.008 173.486 174.600 -0.178 0.000 1.149 297 S CA -0.853 57.226 58.200 -0.201 0.000 0.837 297 S CB 0.587 63.752 63.200 -0.057 0.000 1.124 297 S HN 0.140 nan 8.310 nan 0.000 0.465 298 F N 2.233 122.197 119.950 0.024 0.000 2.380 298 F HA 0.507 5.002 4.527 -0.052 0.000 0.325 298 F C 1.513 177.337 175.800 0.040 0.000 1.136 298 F CA -0.317 57.703 58.000 0.033 0.000 1.171 298 F CB 1.281 40.319 39.000 0.064 0.000 1.230 298 F HN 0.803 nan 8.300 nan 0.000 0.554 299 S N 1.817 117.671 115.700 0.258 0.000 2.601 299 S HA 0.480 4.918 4.470 -0.054 0.000 0.271 299 S C -0.791 173.898 174.600 0.147 0.000 1.305 299 S CA -1.054 57.241 58.200 0.157 0.000 1.022 299 S CB 1.148 64.412 63.200 0.105 0.000 0.940 299 S HN 0.360 nan 8.310 nan 0.000 0.525 300 K N 1.376 121.847 120.400 0.119 0.000 2.259 300 K HA 0.441 4.729 4.320 -0.054 0.000 0.252 300 K C -0.987 175.623 176.600 0.017 0.000 0.936 300 K CA -0.928 55.383 56.287 0.040 0.000 0.810 300 K CB 1.756 34.230 32.500 -0.043 0.000 1.143 300 K HN 0.507 nan 8.250 nan 0.000 0.427 301 V N 3.168 123.079 119.914 -0.004 0.000 2.450 301 V HA -0.029 4.058 4.120 -0.054 0.000 0.281 301 V C 1.480 177.609 176.094 0.059 0.000 1.019 301 V CA -0.013 62.303 62.300 0.025 0.000 1.062 301 V CB 0.262 32.092 31.823 0.012 0.000 0.979 301 V HN 0.673 nan 8.190 nan 0.000 0.477 302 V N 3.293 123.291 119.914 0.141 0.000 3.523 302 V HA 0.321 4.409 4.120 -0.054 0.000 0.255 302 V C 0.427 176.721 176.094 0.332 0.000 1.226 302 V CA 0.172 62.657 62.300 0.309 0.000 1.092 302 V CB 0.714 32.748 31.823 0.351 0.000 0.817 302 V HN 0.463 nan 8.190 nan 0.000 0.458 303 V N 1.142 121.170 119.914 0.190 0.000 2.398 303 V HA 0.746 4.833 4.120 -0.054 0.000 0.282 303 V C 1.288 177.423 176.094 0.068 0.000 1.014 303 V CA 0.211 62.595 62.300 0.140 0.000 0.838 303 V CB 0.800 32.701 31.823 0.128 0.000 1.018 303 V HN 0.304 nan 8.190 nan 0.000 0.432 304 A N 4.447 127.286 122.820 0.032 0.000 1.940 304 A HA 0.015 4.302 4.320 -0.054 0.000 0.219 304 A C 0.516 178.157 177.584 0.094 0.000 1.176 304 A CA 1.829 53.875 52.037 0.015 0.000 0.631 304 A CB -0.040 18.909 19.000 -0.085 0.000 0.814 304 A HN 0.844 nan 8.150 nan 0.000 0.446 305 F N -1.104 118.788 119.950 -0.096 0.000 2.605 305 F HA 0.464 4.958 4.527 -0.054 0.000 0.320 305 F C -0.956 174.828 175.800 -0.027 0.000 1.159 305 F CA -1.108 56.849 58.000 -0.072 0.000 0.999 305 F CB 1.947 40.873 39.000 -0.123 0.000 1.258 305 F HN 0.206 nan 8.300 nan 0.000 0.464 306 V N 4.704 124.135 119.914 -0.806 0.000 2.588 306 V HA 0.781 4.869 4.120 -0.054 0.000 0.304 306 V C -2.769 172.733 176.094 -0.985 0.000 1.042 306 V CA -2.291 59.623 62.300 -0.643 0.000 0.877 306 V CB 1.648 33.326 31.823 -0.242 0.000 0.996 306 V HN 0.612 nan 8.190 nan 0.000 0.425 307 P HA 0.131 nan 4.420 nan 0.000 0.270 307 P C -0.634 176.606 177.300 -0.100 0.000 1.223 307 P CA -0.091 62.849 63.100 -0.268 0.000 0.785 307 P CB 0.570 32.283 31.700 0.022 0.000 0.923 308 N N 1.759 120.475 118.700 0.026 0.000 2.488 308 N HA 0.109 4.817 4.740 -0.054 0.000 0.274 308 N C -0.070 175.252 175.510 -0.313 0.000 1.111 308 N CA 0.233 53.329 53.050 0.076 0.000 0.974 308 N CB 0.297 38.975 38.487 0.318 0.000 1.089 308 N HN 0.406 nan 8.380 nan 0.000 0.465 309 E N 1.969 121.614 120.200 -0.924 0.000 3.386 309 E HA 0.250 4.567 4.350 -0.054 0.000 0.236 309 E C -2.471 173.462 176.600 -1.111 0.000 1.227 309 E CA -1.446 54.517 56.400 -0.728 0.000 0.970 309 E CB 1.136 30.606 29.700 -0.383 0.000 1.343 309 E HN 0.324 nan 8.360 nan 0.000 0.397 310 P HA -0.013 nan 4.420 nan 0.000 0.268 310 P C -1.691 175.358 177.300 -0.417 0.000 1.208 310 P CA -0.718 61.775 63.100 -1.011 0.000 0.777 310 P CB 0.393 31.830 31.700 -0.438 0.000 0.875 311 P HA 0.189 nan 4.420 nan 0.000 0.261 311 P C 0.546 177.958 177.300 0.187 0.000 1.268 311 P CA 0.652 63.741 63.100 -0.019 0.000 0.833 311 P CB 0.749 32.478 31.700 0.049 0.000 1.231 312 R N -1.297 119.254 120.500 0.086 0.000 2.535 312 R HA 0.138 4.446 4.340 -0.054 0.000 0.323 312 R C -0.151 176.349 176.300 0.332 0.000 0.979 312 R CA -0.400 55.844 56.100 0.241 0.000 1.120 312 R CB 0.080 30.442 30.300 0.103 0.000 1.306 312 R HN 0.070 nan 8.270 nan 0.000 0.540 313 W N 2.295 123.578 121.300 -0.027 0.000 7.512 313 W HA -0.127 4.501 4.660 -0.053 0.000 0.420 313 W C -1.608 174.889 176.519 -0.035 0.000 1.669 313 W CA -0.153 57.168 57.345 -0.040 0.000 1.211 313 W CB -0.920 28.501 29.460 -0.065 0.000 2.898 313 W HN 0.194 nan 8.180 nan 0.000 1.644 314 P HA -0.239 nan 4.420 nan 0.000 0.215 314 P C 1.535 178.871 177.300 0.061 0.000 1.157 314 P CA 2.468 65.607 63.100 0.065 0.000 0.874 314 P CB -0.038 31.677 31.700 0.024 0.000 0.790 315 T N 0.445 115.026 114.554 0.046 0.000 2.684 315 T HA -0.169 4.149 4.350 -0.054 0.000 0.267 315 T C 1.905 176.634 174.700 0.048 0.000 1.036 315 T CA 1.614 63.735 62.100 0.036 0.000 1.148 315 T CB -0.713 68.162 68.868 0.013 0.000 0.863 315 T HN 0.052 nan 8.240 nan 0.000 0.436 316 M N 1.544 121.188 119.600 0.074 0.000 2.099 316 M HA -0.002 4.446 4.480 -0.054 0.000 0.262 316 M C 2.547 178.878 176.300 0.053 0.000 1.067 316 M CA 1.999 57.334 55.300 0.058 0.000 1.124 316 M CB -1.042 31.603 32.600 0.076 0.000 1.353 316 M HN 0.272 nan 8.290 nan 0.000 0.410 317 A N 0.734 123.599 122.820 0.075 0.000 1.908 317 A HA -0.218 4.069 4.320 -0.054 0.000 0.218 317 A C 2.150 179.765 177.584 0.052 0.000 1.181 317 A CA 2.058 54.129 52.037 0.057 0.000 0.627 317 A CB -0.632 18.411 19.000 0.072 0.000 0.818 317 A HN 0.643 nan 8.150 nan 0.000 0.445 318 K N -0.546 119.886 120.400 0.053 0.000 2.057 318 K HA -0.036 4.252 4.320 -0.054 0.000 0.207 318 K C 1.796 178.428 176.600 0.052 0.000 1.049 318 K CA 1.498 57.814 56.287 0.049 0.000 0.931 318 K CB -0.356 32.171 32.500 0.045 0.000 0.714 318 K HN 0.535 nan 8.250 nan 0.000 0.440 319 I N 0.683 121.286 120.570 0.055 0.000 2.226 319 I HA -0.269 3.869 4.170 -0.054 0.000 0.245 319 I C 2.198 178.358 176.117 0.072 0.000 1.100 319 I CA 0.992 62.331 61.300 0.064 0.000 1.374 319 I CB -0.234 37.805 38.000 0.066 0.000 1.057 319 I HN -0.064 nan 8.210 nan 0.000 0.413 320 V N 0.928 120.879 119.914 0.061 0.000 2.343 320 V HA -0.295 3.793 4.120 -0.054 0.000 0.247 320 V C 2.523 178.657 176.094 0.067 0.000 1.051 320 V CA 1.935 64.272 62.300 0.061 0.000 1.036 320 V CB -0.623 31.222 31.823 0.036 0.000 0.654 320 V HN 0.352 nan 8.190 nan 0.000 0.451 321 K N 1.002 121.437 120.400 0.059 0.000 2.057 321 K HA -0.208 4.080 4.320 -0.054 0.000 0.207 321 K C 2.051 178.688 176.600 0.062 0.000 1.049 321 K CA 1.725 58.047 56.287 0.058 0.000 0.931 321 K CB -0.387 32.144 32.500 0.052 0.000 0.714 321 K HN 0.285 nan 8.250 nan 0.000 0.440 322 K N 0.738 121.175 120.400 0.063 0.000 2.057 322 K HA -0.001 4.287 4.320 -0.054 0.000 0.207 322 K C 1.871 178.520 176.600 0.082 0.000 1.049 322 K CA 1.661 57.984 56.287 0.060 0.000 0.931 322 K CB -0.395 32.137 32.500 0.053 0.000 0.714 322 K HN 0.264 nan 8.250 nan 0.000 0.440 323 I N -0.093 120.544 120.570 0.112 0.000 2.163 323 I HA -0.277 3.860 4.170 -0.054 0.000 0.243 323 I C 2.044 178.270 176.117 0.182 0.000 1.085 323 I CA 1.070 62.481 61.300 0.186 0.000 1.347 323 I CB -0.276 37.863 38.000 0.231 0.000 1.044 323 I HN -0.050 nan 8.210 nan 0.000 0.408 324 V N 0.731 120.725 119.914 0.134 0.000 2.343 324 V HA -0.267 3.821 4.120 -0.054 0.000 0.247 324 V C 2.355 178.508 176.094 0.098 0.000 1.051 324 V CA 1.893 64.281 62.300 0.146 0.000 1.036 324 V CB -0.677 31.209 31.823 0.105 0.000 0.654 324 V HN 0.437 nan 8.190 nan 0.000 0.451 325 E N -0.134 120.098 120.200 0.052 0.000 2.051 325 E HA -0.181 4.137 4.350 -0.054 0.000 0.192 325 E C 2.254 178.832 176.600 -0.037 0.000 0.991 325 E CA 1.582 57.984 56.400 0.003 0.000 0.799 325 E CB -0.233 29.475 29.700 0.015 0.000 0.748 325 E HN 0.455 nan 8.360 nan 0.000 0.449 326 V N 0.816 120.733 119.914 0.005 0.000 2.358 326 V HA -0.268 3.820 4.120 -0.054 0.000 0.246 326 V C 2.089 178.058 176.094 -0.209 0.000 1.047 326 V CA 1.957 64.256 62.300 -0.001 0.000 1.035 326 V CB -0.616 31.285 31.823 0.130 0.000 0.658 326 V HN 0.349 nan 8.190 nan 0.000 0.452 327 Y N 1.699 121.714 120.300 -0.474 0.000 2.114 327 Y HA -0.234 4.282 4.550 -0.056 0.000 0.284 327 Y C 2.414 177.889 175.900 -0.708 0.000 1.143 327 Y CA 1.942 59.394 58.100 -1.080 0.000 1.135 327 Y CB -0.501 37.572 38.460 -0.645 0.000 0.980 327 Y HN 0.132 nan 8.280 nan 0.000 0.499 328 A N 0.309 122.710 122.820 -0.699 0.000 2.024 328 A HA -0.250 4.037 4.320 -0.054 0.000 0.220 328 A C 2.241 179.531 177.584 -0.489 0.000 1.164 328 A CA 1.944 53.579 52.037 -0.670 0.000 0.643 328 A CB -0.873 17.945 19.000 -0.304 0.000 0.806 328 A HN 0.758 nan 8.150 nan 0.000 0.451 329 E N -1.063 118.919 120.200 -0.364 0.000 2.170 329 E HA -0.151 4.167 4.350 -0.054 0.000 0.191 329 E C 1.262 177.728 176.600 -0.223 0.000 0.981 329 E CA 1.203 57.464 56.400 -0.232 0.000 0.830 329 E CB -0.031 29.592 29.700 -0.130 0.000 0.775 329 E HN 0.537 nan 8.360 nan 0.000 0.470 330 D N -0.147 120.068 120.400 -0.308 0.000 2.380 330 D HA 0.192 4.800 4.640 -0.054 0.000 0.212 330 D C 0.141 176.302 176.300 -0.231 0.000 1.021 330 D CA 0.458 54.369 54.000 -0.149 0.000 0.884 330 D CB 0.483 41.377 40.800 0.156 0.000 1.001 330 D HN 0.254 nan 8.370 nan 0.000 0.506 331 A N 0.431 122.846 122.820 -0.676 0.000 2.366 331 A HA 0.465 4.753 4.320 -0.054 0.000 0.249 331 A C 0.253 177.697 177.584 -0.233 0.000 1.084 331 A CA -0.147 51.598 52.037 -0.487 0.000 0.794 331 A CB 0.388 18.941 19.000 -0.746 0.000 1.034 331 A HN 0.186 nan 8.150 nan 0.000 0.491 332 R N 0.296 120.763 120.500 -0.055 0.000 2.549 332 R HA 0.318 4.625 4.340 -0.054 0.000 0.267 332 R C 0.055 176.314 176.300 -0.067 0.000 1.045 332 R CA -0.805 55.272 56.100 -0.037 0.000 1.115 332 R CB 0.794 31.123 30.300 0.048 0.000 1.121 332 R HN 0.777 nan 8.270 nan 0.000 0.543 333 K N 1.323 121.662 120.400 -0.102 0.000 2.524 333 K HA -0.167 4.120 4.320 -0.054 0.000 0.279 333 K C -0.509 176.031 176.600 -0.099 0.000 0.993 333 K CA 0.794 56.935 56.287 -0.243 0.000 1.030 333 K CB 0.139 32.425 32.500 -0.357 0.000 0.891 333 K HN 0.641 nan 8.250 nan 0.000 0.488 334 Y N -0.878 119.420 120.300 -0.004 0.000 4.894 334 Y HA -0.295 4.223 4.550 -0.054 0.000 0.270 334 Y C -0.160 175.769 175.900 0.048 0.000 0.930 334 Y CA 0.801 58.911 58.100 0.017 0.000 1.814 334 Y CB -1.127 37.338 38.460 0.009 0.000 1.235 334 Y HN 0.670 nan 8.280 nan 0.000 0.480 335 E N 2.684 122.989 120.200 0.174 0.000 2.217 335 E HA 0.178 4.495 4.350 -0.054 0.000 0.279 335 E C 0.278 177.042 176.600 0.273 0.000 1.068 335 E CA -0.515 56.009 56.400 0.207 0.000 0.882 335 E CB 0.517 30.350 29.700 0.221 0.000 1.039 335 E HN 0.046 nan 8.360 nan 0.000 0.418 336 R N 2.679 123.298 120.500 0.198 0.000 2.615 336 R HA 0.168 4.476 4.340 -0.054 0.000 0.270 336 R C 1.553 177.909 176.300 0.094 0.000 1.081 336 R CA -0.165 56.007 56.100 0.120 0.000 1.154 336 R CB 0.418 30.743 30.300 0.042 0.000 1.063 336 R HN 0.640 nan 8.270 nan 0.000 0.519 337 I N 0.964 121.398 120.570 -0.227 0.000 2.185 337 I HA -0.307 3.831 4.170 -0.054 0.000 0.246 337 I C 2.226 178.378 176.117 0.059 0.000 1.088 337 I CA 2.081 63.247 61.300 -0.222 0.000 1.347 337 I CB -0.595 37.160 38.000 -0.407 0.000 1.041 337 I HN 0.801 nan 8.210 nan 0.000 0.415 338 G N 0.433 109.224 108.800 -0.014 0.000 2.422 338 G HA2 -0.240 3.687 3.960 -0.054 0.000 0.218 338 G HA3 -0.240 3.687 3.960 -0.054 0.000 0.218 338 G C 1.216 176.121 174.900 0.009 0.000 1.146 338 G CA 0.942 46.028 45.100 -0.025 0.000 0.769 338 G HN 0.316 nan 8.290 nan 0.000 0.547 339 D N -0.194 120.249 120.400 0.072 0.000 2.097 339 D HA -0.118 4.490 4.640 -0.054 0.000 0.195 339 D C 1.863 178.267 176.300 0.173 0.000 0.989 339 D CA 0.847 54.906 54.000 0.099 0.000 0.827 339 D CB -0.465 40.405 40.800 0.116 0.000 0.966 339 D HN 0.505 nan 8.370 nan 0.000 0.456 340 W N 1.851 123.174 121.300 0.039 0.000 2.335 340 W HA -0.130 4.497 4.660 -0.054 0.000 0.311 340 W C 2.012 178.507 176.519 -0.039 0.000 1.213 340 W CA 1.195 58.574 57.345 0.058 0.000 1.274 340 W CB -0.628 28.944 29.460 0.187 0.000 1.148 340 W HN -0.104 nan 8.180 nan 0.000 0.498 341 I N -0.264 120.057 120.570 -0.414 0.000 2.315 341 I HA -0.336 3.802 4.170 -0.054 0.000 0.248 341 I C 2.752 178.475 176.117 -0.656 0.000 1.117 341 I CA 1.750 62.519 61.300 -0.886 0.000 1.404 341 I CB -0.964 36.325 38.000 -1.186 0.000 1.071 341 I HN 0.137 nan 8.210 nan 0.000 0.419 342 H N 1.711 120.529 119.070 -0.420 0.000 2.491 342 H HA -0.135 4.389 4.556 -0.053 0.000 0.290 342 H C 2.282 177.496 175.328 -0.191 0.000 1.050 342 H CA 1.415 57.304 56.048 -0.264 0.000 1.309 342 H CB 0.139 29.827 29.762 -0.123 0.000 1.392 342 H HN 0.289 nan 8.280 nan 0.000 0.554 343 R N 0.716 121.169 120.500 -0.078 0.000 2.057 343 R HA -0.026 4.281 4.340 -0.054 0.000 0.224 343 R C 2.719 178.930 176.300 -0.148 0.000 1.136 343 R CA 1.289 57.362 56.100 -0.045 0.000 0.968 343 R CB -0.103 30.233 30.300 0.060 0.000 0.863 343 R HN 0.432 nan 8.270 nan 0.000 0.433 344 I N -1.922 118.493 120.570 -0.258 0.000 2.716 344 I HA 0.299 4.436 4.170 -0.054 0.000 0.259 344 I C 0.641 176.611 176.117 -0.244 0.000 1.172 344 I CA 0.689 61.845 61.300 -0.239 0.000 1.478 344 I CB -0.085 37.723 38.000 -0.320 0.000 1.104 344 I HN 0.302 nan 8.210 nan 0.000 0.439 345 G N 0.231 108.808 108.800 -0.372 0.000 2.675 345 G HA2 -0.230 3.697 3.960 -0.054 0.000 0.686 345 G HA3 -0.230 3.697 3.960 -0.054 0.000 0.686 345 G C -0.497 174.226 174.900 -0.296 0.000 1.215 345 G CA -0.226 44.692 45.100 -0.304 0.000 0.777 345 G HN 0.416 nan 8.290 nan 0.000 0.638 346 W N 0.510 121.773 121.300 -0.063 0.000 2.358 346 W HA -0.029 4.600 4.660 -0.053 0.000 0.303 346 W C 2.808 179.405 176.519 0.129 0.000 1.208 346 W CA 1.534 58.900 57.345 0.035 0.000 1.274 346 W CB 0.009 29.491 29.460 0.037 0.000 1.138 346 W HN 0.852 nan 8.180 nan 0.000 0.515 347 E N -0.404 119.919 120.200 0.206 0.000 2.118 347 E HA -0.187 4.131 4.350 -0.054 0.000 0.195 347 E C 1.629 178.348 176.600 0.199 0.000 0.992 347 E CA 2.022 58.473 56.400 0.086 0.000 0.804 347 E CB -1.328 28.370 29.700 -0.003 0.000 0.741 347 E HN 0.187 nan 8.360 nan 0.000 0.458 348 T N 0.972 115.605 114.554 0.131 0.000 2.857 348 T HA -0.064 4.253 4.350 -0.054 0.000 0.266 348 T C 1.346 176.092 174.700 0.077 0.000 1.048 348 T CA 1.113 63.272 62.100 0.099 0.000 1.139 348 T CB -0.487 68.389 68.868 0.012 0.000 0.874 348 T HN 0.248 nan 8.240 nan 0.000 0.455 349 F N 1.217 121.084 119.950 -0.138 0.000 2.069 349 F HA -0.155 4.340 4.527 -0.054 0.000 0.298 349 F C 1.925 177.709 175.800 -0.027 0.000 1.113 349 F CA 1.147 59.000 58.000 -0.245 0.000 1.214 349 F CB -0.639 38.106 39.000 -0.425 0.000 0.978 349 F HN 0.161 nan 8.300 nan 0.000 0.474 350 Y N 0.474 120.808 120.300 0.057 0.000 2.242 350 Y HA -0.182 4.336 4.550 -0.053 0.000 0.291 350 Y C 2.664 178.652 175.900 0.146 0.000 1.137 350 Y CA 1.792 59.927 58.100 0.057 0.000 1.181 350 Y CB -0.625 37.957 38.460 0.203 0.000 0.989 350 Y HN 0.246 nan 8.280 nan 0.000 0.527 351 E N 0.588 121.005 120.200 0.362 0.000 2.047 351 E HA -0.214 4.103 4.350 -0.054 0.000 0.191 351 E C 1.888 178.557 176.600 0.116 0.000 0.987 351 E CA 1.270 57.825 56.400 0.259 0.000 0.799 351 E CB 0.020 29.867 29.700 0.245 0.000 0.752 351 E HN 0.404 nan 8.360 nan 0.000 0.449 352 K N -0.400 120.043 120.400 0.071 0.000 2.097 352 K HA -0.083 4.205 4.320 -0.054 0.000 0.205 352 K C 2.271 178.881 176.600 0.017 0.000 1.050 352 K CA 1.683 58.009 56.287 0.065 0.000 0.938 352 K CB -0.053 32.529 32.500 0.138 0.000 0.718 352 K HN 0.279 nan 8.250 nan 0.000 0.442 353 T N -2.983 111.506 114.554 -0.107 0.000 3.043 353 T HA 0.108 4.425 4.350 -0.054 0.000 0.263 353 T C 1.509 176.191 174.700 -0.030 0.000 1.094 353 T CA 0.621 62.644 62.100 -0.129 0.000 1.127 353 T CB 0.182 68.806 68.868 -0.407 0.000 0.905 353 T HN 0.336 nan 8.240 nan 0.000 0.490 354 G N 1.422 110.240 108.800 0.030 0.000 2.148 354 G HA2 -0.222 3.706 3.960 -0.054 0.000 0.254 354 G HA3 -0.222 3.706 3.960 -0.054 0.000 0.254 354 G C -0.020 174.967 174.900 0.145 0.000 0.981 354 G CA 0.215 45.368 45.100 0.089 0.000 0.670 354 G HN 0.643 nan 8.290 nan 0.000 0.528 355 L N 0.724 122.054 121.223 0.177 0.000 2.426 355 L HA 0.336 4.643 4.340 -0.054 0.000 0.271 355 L C 0.466 177.615 176.870 0.465 0.000 1.169 355 L CA -0.560 54.450 54.840 0.283 0.000 0.836 355 L CB 0.535 42.741 42.059 0.246 0.000 1.112 355 L HN 0.064 nan 8.230 nan 0.000 0.465 356 E N 2.776 123.178 120.200 0.338 0.000 2.223 356 E HA 0.119 4.437 4.350 -0.054 0.000 0.282 356 E C -0.785 175.970 176.600 0.258 0.000 1.046 356 E CA -0.159 56.413 56.400 0.286 0.000 0.857 356 E CB 1.048 30.856 29.700 0.180 0.000 1.055 356 E HN 0.249 nan 8.360 nan 0.000 0.409 357 F N 2.852 122.771 119.950 -0.051 0.000 2.420 357 F HA 0.187 4.681 4.527 -0.054 0.000 0.352 357 F C 0.273 176.001 175.800 -0.120 0.000 1.108 357 F CA -0.412 57.383 58.000 -0.342 0.000 1.162 357 F CB 0.737 39.200 39.000 -0.896 0.000 1.118 357 F HN 0.269 nan 8.300 nan 0.000 0.510 358 S N 3.064 118.315 115.700 -0.749 0.000 2.600 358 S HA 0.250 4.687 4.470 -0.054 0.000 0.300 358 S C 0.543 174.684 174.600 -0.765 0.000 1.087 358 S CA -0.230 57.674 58.200 -0.492 0.000 0.965 358 S CB 1.083 64.197 63.200 -0.145 0.000 1.089 358 S HN 0.867 nan 8.310 nan 0.000 0.496 359 H N 0.139 118.976 119.070 -0.389 0.000 2.489 359 H HA -0.034 4.490 4.556 -0.054 0.000 0.295 359 H C 1.172 176.299 175.328 -0.335 0.000 1.082 359 H CA 2.121 57.960 56.048 -0.349 0.000 1.295 359 H CB -0.959 28.633 29.762 -0.284 0.000 1.380 359 H HN 0.830 nan 8.280 nan 0.000 0.548 360 H N -0.631 118.046 119.070 -0.655 0.000 2.489 360 H HA -0.030 4.493 4.556 -0.054 0.000 0.293 360 H C 1.580 176.786 175.328 -0.202 0.000 1.066 360 H CA 1.315 57.156 56.048 -0.345 0.000 1.305 360 H CB -0.169 29.395 29.762 -0.331 0.000 1.386 360 H HN 0.496 nan 8.280 nan 0.000 0.551 361 C N 0.580 119.755 119.300 -0.208 0.000 2.539 361 C HA 0.142 4.570 4.460 -0.054 0.000 0.268 361 C C 1.050 176.012 174.990 -0.048 0.000 1.395 361 C CA -0.371 58.556 59.018 -0.150 0.000 1.757 361 C CB -0.992 26.593 27.740 -0.260 0.000 1.851 361 C HN 0.345 nan 8.230 nan 0.000 0.545 362 I N 2.142 122.701 120.570 -0.018 0.000 2.416 362 I HA 0.098 4.236 4.170 -0.054 0.000 0.288 362 I C 0.156 176.372 176.117 0.165 0.000 1.051 362 I CA 0.075 61.445 61.300 0.116 0.000 1.375 362 I CB 0.184 38.249 38.000 0.107 0.000 1.407 362 I HN 0.120 nan 8.210 nan 0.000 0.516 363 D N 6.012 126.544 120.400 0.219 0.000 2.455 363 D HA -0.014 4.593 4.640 -0.054 0.000 0.241 363 D C 0.080 176.571 176.300 0.318 0.000 1.138 363 D CA 0.201 54.327 54.000 0.210 0.000 0.877 363 D CB 0.823 41.704 40.800 0.134 0.000 1.187 363 D HN 0.628 nan 8.370 nan 0.000 0.451 364 D N 2.119 122.672 120.400 0.255 0.000 2.594 364 D HA 0.009 4.617 4.640 -0.054 0.000 0.256 364 D C -0.412 176.035 176.300 0.246 0.000 1.393 364 D CA -0.528 53.632 54.000 0.265 0.000 0.797 364 D CB -1.135 39.788 40.800 0.204 0.000 1.110 364 D HN 0.133 nan 8.370 nan 0.000 0.495 365 F N 3.068 123.049 119.950 0.052 0.000 2.350 365 F HA 0.483 4.977 4.527 -0.054 0.000 0.365 365 F C 0.803 176.608 175.800 0.008 0.000 1.122 365 F CA -0.307 57.704 58.000 0.018 0.000 1.139 365 F CB 0.205 39.202 39.000 -0.005 0.000 1.220 365 F HN -0.064 nan 8.300 nan 0.000 0.499 366 R N 2.704 122.955 120.500 -0.414 0.000 3.749 366 R HA -0.259 4.049 4.340 -0.054 0.000 0.527 366 R C 0.650 176.840 176.300 -0.183 0.000 0.241 366 R CA 0.876 56.744 56.100 -0.387 0.000 1.639 366 R CB -0.640 29.272 30.300 -0.646 0.000 1.007 366 R HN 0.556 nan 8.270 nan 0.000 0.563 367 D N 0.395 120.705 120.400 -0.149 0.000 2.149 367 D HA -0.063 4.545 4.640 -0.054 0.000 0.198 367 D C -0.761 175.516 176.300 -0.040 0.000 0.990 367 D CA 1.745 55.690 54.000 -0.092 0.000 0.839 367 D CB -1.013 39.754 40.800 -0.055 0.000 0.948 367 D HN 0.373 nan 8.370 nan 0.000 0.460 368 P HA -0.024 nan 4.420 nan 0.000 0.225 368 P C 1.147 178.455 177.300 0.014 0.000 1.148 368 P CA 1.135 64.325 63.100 0.149 0.000 0.779 368 P CB 0.005 31.762 31.700 0.095 0.000 0.780 369 A N -0.520 122.223 122.820 -0.128 0.000 1.908 369 A HA -0.269 4.019 4.320 -0.054 0.000 0.218 369 A C 2.204 179.232 177.584 -0.926 0.000 1.181 369 A CA 1.704 53.576 52.037 -0.275 0.000 0.627 369 A CB -1.967 16.988 19.000 -0.074 0.000 0.818 369 A HN 0.241 nan 8.150 nan 0.000 0.445 370 Y N -0.408 119.131 120.300 -1.268 0.000 2.181 370 Y HA -0.333 4.184 4.550 -0.054 0.000 0.284 370 Y C 1.959 177.192 175.900 -1.112 0.000 1.179 370 Y CA 2.061 59.075 58.100 -1.810 0.000 1.179 370 Y CB -0.673 37.112 38.460 -1.126 0.000 0.973 370 Y HN 0.412 nan 8.280 nan 0.000 0.519 371 Y N 0.111 119.956 120.300 -0.759 0.000 2.421 371 Y HA -0.144 4.374 4.550 -0.053 0.000 0.292 371 Y C 2.694 178.347 175.900 -0.412 0.000 1.136 371 Y CA 1.474 59.234 58.100 -0.568 0.000 1.255 371 Y CB -0.698 37.636 38.460 -0.209 0.000 0.991 371 Y HN 0.318 nan 8.280 nan 0.000 0.552 372 T N -3.342 111.030 114.554 -0.304 0.000 3.113 372 T HA -0.051 4.267 4.350 -0.054 0.000 0.256 372 T C 0.471 175.180 174.700 0.014 0.000 1.131 372 T CA -0.201 61.825 62.100 -0.123 0.000 1.074 372 T CB -0.242 68.597 68.868 -0.048 0.000 0.944 372 T HN 0.039 nan 8.240 nan 0.000 0.516 373 W N 2.025 123.224 121.300 -0.169 0.000 2.030 373 W HA 0.535 5.163 4.660 -0.054 0.000 0.371 373 W C 0.871 177.300 176.519 -0.150 0.000 1.456 373 W CA -1.929 55.325 57.345 -0.150 0.000 1.570 373 W CB 0.221 29.587 29.460 -0.157 0.000 1.249 373 W HN 0.006 nan 8.180 nan 0.000 0.677 374 R N 1.331 121.917 120.500 0.144 0.000 2.233 374 R HA 0.208 4.516 4.340 -0.054 0.000 0.334 374 R C -0.594 175.741 176.300 0.060 0.000 1.037 374 R CA -0.265 55.873 56.100 0.064 0.000 0.920 374 R CB 0.081 30.404 30.300 0.038 0.000 1.137 374 R HN 0.300 nan 8.270 nan 0.000 0.492 375 Q N 2.177 122.000 119.800 0.039 0.000 3.135 375 Q HA 0.191 4.498 4.340 -0.054 0.000 0.344 375 Q C -1.090 174.952 176.000 0.069 0.000 1.321 375 Q CA -0.180 55.661 55.803 0.064 0.000 1.050 375 Q CB 1.106 29.881 28.738 0.062 0.000 1.498 375 Q HN 0.664 nan 8.270 nan 0.000 0.503 376 S N -2.807 112.936 115.700 0.072 0.000 2.578 376 S HA 0.256 4.694 4.470 -0.054 0.000 0.272 376 S C 0.461 175.120 174.600 0.098 0.000 1.145 376 S CA -0.469 57.775 58.200 0.073 0.000 0.835 376 S CB 0.814 64.052 63.200 0.062 0.000 1.104 376 S HN 0.252 nan 8.310 nan 0.000 0.458 377 T N -1.668 112.943 114.554 0.095 0.000 3.129 377 T HA 0.182 4.500 4.350 -0.054 0.000 0.251 377 T C 0.376 175.147 174.700 0.119 0.000 1.117 377 T CA 0.178 62.361 62.100 0.138 0.000 1.034 377 T CB -0.446 68.471 68.868 0.083 0.000 0.968 377 T HN 0.668 nan 8.240 nan 0.000 0.526 378 Q N 1.847 121.687 119.800 0.067 0.000 2.286 378 Q HA 0.481 4.789 4.340 -0.054 0.000 0.265 378 Q C -0.966 175.082 176.000 0.080 0.000 1.080 378 Q CA -0.295 55.505 55.803 -0.004 0.000 0.906 378 Q CB 0.031 28.767 28.738 -0.003 0.000 1.227 378 Q HN 0.717 nan 8.270 nan 0.000 0.409 379 F N -0.479 119.415 119.950 -0.094 0.000 2.693 379 F HA 0.588 5.082 4.527 -0.054 0.000 0.309 379 F C -1.561 174.140 175.800 -0.165 0.000 1.129 379 F CA -1.417 56.501 58.000 -0.136 0.000 0.948 379 F CB 1.220 40.106 39.000 -0.189 0.000 1.315 379 F HN 0.025 nan 8.300 nan 0.000 0.447 380 K N 1.561 122.017 120.400 0.094 0.000 2.203 380 K HA 0.550 4.838 4.320 -0.054 0.000 0.251 380 K C -1.619 175.078 176.600 0.162 0.000 0.944 380 K CA -0.733 55.581 56.287 0.046 0.000 0.829 380 K CB 1.858 34.410 32.500 0.088 0.000 1.125 380 K HN 0.497 nan 8.250 nan 0.000 0.430 381 F N 1.988 122.066 119.950 0.214 0.000 2.467 381 F HA 0.162 4.656 4.527 -0.054 0.000 0.362 381 F C 0.638 176.548 175.800 0.183 0.000 1.090 381 F CA -0.370 57.775 58.000 0.243 0.000 1.202 381 F CB 0.763 39.864 39.000 0.169 0.000 1.113 381 F HN 0.166 nan 8.300 nan 0.000 0.541 382 V N -0.394 119.724 119.914 0.340 0.000 3.141 382 V HA 0.455 4.543 4.120 -0.054 0.000 0.312 382 V C 0.634 176.831 176.094 0.172 0.000 1.157 382 V CA -0.369 62.101 62.300 0.283 0.000 1.041 382 V CB 1.301 33.391 31.823 0.445 0.000 1.071 382 V HN 0.702 nan 8.190 nan 0.000 0.441 383 S N 0.297 115.986 115.700 -0.019 0.000 2.420 383 S HA -0.222 4.216 4.470 -0.054 0.000 0.237 383 S C 1.481 175.950 174.600 -0.219 0.000 1.023 383 S CA 2.110 60.219 58.200 -0.152 0.000 0.991 383 S CB -1.222 61.828 63.200 -0.251 0.000 0.792 383 S HN 0.834 nan 8.310 nan 0.000 0.488 384 F N 2.339 122.320 119.950 0.051 0.000 2.184 384 F HA -0.104 4.391 4.527 -0.054 0.000 0.301 384 F C 2.046 177.854 175.800 0.014 0.000 1.076 384 F CA 1.350 59.361 58.000 0.018 0.000 1.295 384 F CB -0.445 38.535 39.000 -0.033 0.000 1.026 384 F HN 0.236 nan 8.300 nan 0.000 0.494 385 D N -0.968 119.536 120.400 0.173 0.000 2.349 385 D HA 0.118 4.725 4.640 -0.054 0.000 0.214 385 D C 0.591 176.961 176.300 0.116 0.000 1.063 385 D CA 0.360 54.441 54.000 0.135 0.000 0.847 385 D CB 0.286 41.197 40.800 0.185 0.000 0.933 385 D HN 0.069 nan 8.370 nan 0.000 0.513 386 S N 0.000 115.748 115.700 0.080 0.000 2.498 386 S HA 0.000 4.438 4.470 -0.054 0.000 0.327 386 S CA 0.000 58.233 58.200 0.054 0.000 1.107 386 S CB 0.000 63.221 63.200 0.035 0.000 0.593 386 S HN 0.000 nan 8.310 nan 0.000 0.517