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 3p2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDL GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESLP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADLAKK EAHFEFVTTY SDXXXXXXXX DATA SEQUENCE XXXXXXXXKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSLWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.915 176.870 0.075 0.000 1.165 2 L CA 0.000 54.878 54.840 0.063 0.000 0.813 2 L CB 0.000 42.096 42.059 0.061 0.000 0.961 3 I N 0.033 120.656 120.570 0.089 0.000 3.294 3 I HA 0.658 4.826 4.170 -0.003 0.000 0.311 3 I C -1.318 174.880 176.117 0.136 0.000 1.111 3 I CA -1.174 60.195 61.300 0.116 0.000 0.976 3 I CB 2.772 40.840 38.000 0.112 0.000 1.260 3 I HN 0.330 nan 8.210 nan 0.000 0.474 4 L N 2.166 123.497 121.223 0.180 0.000 2.341 4 L HA 0.528 4.866 4.340 -0.003 0.000 0.278 4 L C -0.660 176.328 176.870 0.196 0.000 1.005 4 L CA -0.781 54.181 54.840 0.204 0.000 0.818 4 L CB 1.653 43.865 42.059 0.254 0.000 1.259 4 L HN 0.512 nan 8.230 nan 0.000 0.418 5 K N 3.210 123.708 120.400 0.164 0.000 2.484 5 K HA 0.471 4.789 4.320 -0.003 0.000 0.226 5 K C 0.440 177.121 176.600 0.135 0.000 1.031 5 K CA 0.139 56.507 56.287 0.135 0.000 1.026 5 K CB 1.329 33.889 32.500 0.100 0.000 1.412 5 K HN 0.877 nan 8.250 nan 0.000 0.492 6 G N 2.034 110.933 108.800 0.165 0.000 2.536 6 G HA2 -0.401 3.557 3.960 -0.003 0.000 0.280 6 G HA3 -0.401 3.557 3.960 -0.003 0.000 0.280 6 G C 0.719 175.732 174.900 0.188 0.000 1.152 6 G CA 0.615 45.802 45.100 0.145 0.000 0.970 6 G HN 0.448 nan 8.290 nan 0.000 0.549 7 T N -1.098 113.489 114.554 0.055 0.000 3.086 7 T HA 0.444 4.792 4.350 -0.003 0.000 0.250 7 T C 0.781 175.509 174.700 0.046 0.000 1.074 7 T CA 1.401 63.450 62.100 -0.085 0.000 0.988 7 T CB 0.303 68.807 68.868 -0.607 0.000 0.988 7 T HN 0.664 nan 8.240 nan 0.000 0.530 8 K N 1.534 121.985 120.400 0.084 0.000 2.130 8 K HA 0.413 4.731 4.320 -0.003 0.000 0.268 8 K C -0.971 175.708 176.600 0.132 0.000 0.983 8 K CA -0.420 55.920 56.287 0.089 0.000 0.893 8 K CB 1.043 33.575 32.500 0.053 0.000 1.066 8 K HN -0.039 nan 8.250 nan 0.000 0.450 9 T N 3.449 118.076 114.554 0.121 0.000 2.744 9 T HA 0.377 4.725 4.350 -0.003 0.000 0.291 9 T C -0.643 174.110 174.700 0.087 0.000 0.957 9 T CA -0.669 61.500 62.100 0.115 0.000 1.002 9 T CB 0.789 69.723 68.868 0.109 0.000 0.919 9 T HN 0.469 nan 8.240 nan 0.000 0.468 10 V N 0.719 120.684 119.914 0.086 0.000 3.160 10 V HA 0.746 4.864 4.120 -0.003 0.000 0.310 10 V C -0.906 175.229 176.094 0.069 0.000 1.181 10 V CA -1.359 60.984 62.300 0.071 0.000 1.047 10 V CB 2.225 34.089 31.823 0.067 0.000 1.068 10 V HN 0.650 nan 8.190 nan 0.000 0.441 11 D N 0.293 120.729 120.400 0.060 0.000 2.175 11 D HA 0.642 5.280 4.640 -0.003 0.000 0.248 11 D C -1.094 175.238 176.300 0.052 0.000 1.047 11 D CA -0.248 53.787 54.000 0.057 0.000 0.883 11 D CB 1.765 42.598 40.800 0.056 0.000 1.180 11 D HN 0.787 nan 8.370 nan 0.000 0.438 12 L N 3.017 124.268 121.223 0.046 0.000 2.376 12 L HA 0.462 4.799 4.340 -0.003 0.000 0.275 12 L C -0.440 176.441 176.870 0.018 0.000 0.987 12 L CA -0.386 54.475 54.840 0.036 0.000 0.828 12 L CB 1.392 43.477 42.059 0.043 0.000 1.249 12 L HN 0.525 nan 8.230 nan 0.000 0.409 13 S N 2.893 118.605 115.700 0.020 0.000 2.632 13 S HA 0.332 4.800 4.470 -0.003 0.000 0.267 13 S C 1.040 175.631 174.600 -0.014 0.000 1.276 13 S CA -0.289 57.922 58.200 0.019 0.000 0.998 13 S CB 1.396 64.621 63.200 0.040 0.000 0.953 13 S HN 0.655 nan 8.310 nan 0.000 0.547 14 K N 0.880 121.266 120.400 -0.022 0.000 2.063 14 K HA -0.141 4.177 4.320 -0.003 0.000 0.208 14 K C 1.344 177.934 176.600 -0.015 0.000 1.048 14 K CA 2.091 58.348 56.287 -0.051 0.000 0.928 14 K CB -0.797 31.697 32.500 -0.011 0.000 0.713 14 K HN 0.696 nan 8.250 nan 0.000 0.442 15 D N 0.604 121.010 120.400 0.010 0.000 2.087 15 D HA -0.158 4.480 4.640 -0.003 0.000 0.192 15 D C 1.802 178.098 176.300 -0.007 0.000 0.993 15 D CA 1.416 55.419 54.000 0.007 0.000 0.828 15 D CB -0.224 40.585 40.800 0.016 0.000 0.968 15 D HN 0.413 nan 8.370 nan 0.000 0.448 16 E N 0.308 120.507 120.200 -0.003 0.000 2.086 16 E HA -0.217 4.131 4.350 -0.003 0.000 0.200 16 E C 2.194 178.777 176.600 -0.028 0.000 1.012 16 E CA 0.661 57.056 56.400 -0.008 0.000 0.812 16 E CB -0.221 29.482 29.700 0.005 0.000 0.743 16 E HN 0.117 nan 8.360 nan 0.000 0.453 17 L N 1.070 122.276 121.223 -0.029 0.000 2.046 17 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 17 L C 2.233 179.060 176.870 -0.071 0.000 1.077 17 L CA 1.972 56.785 54.840 -0.046 0.000 0.747 17 L CB -0.649 41.393 42.059 -0.029 0.000 0.896 17 L HN 0.030 nan 8.230 nan 0.000 0.432 18 T N -0.748 113.778 114.554 -0.046 0.000 2.746 18 T HA -0.219 4.129 4.350 -0.003 0.000 0.267 18 T C 1.679 176.349 174.700 -0.051 0.000 1.039 18 T CA 1.502 63.579 62.100 -0.039 0.000 1.142 18 T CB -0.244 68.612 68.868 -0.020 0.000 0.866 18 T HN 0.479 nan 8.240 nan 0.000 0.444 19 E N 1.333 121.503 120.200 -0.050 0.000 2.058 19 E HA -0.110 4.238 4.350 -0.003 0.000 0.194 19 E C 1.975 178.526 176.600 -0.082 0.000 0.997 19 E CA 1.298 57.666 56.400 -0.053 0.000 0.801 19 E CB -0.592 29.085 29.700 -0.039 0.000 0.746 19 E HN 0.564 nan 8.360 nan 0.000 0.450 20 I N -0.155 120.340 120.570 -0.125 0.000 2.202 20 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 20 I C 2.044 178.025 176.117 -0.227 0.000 1.091 20 I CA 0.734 61.907 61.300 -0.212 0.000 1.368 20 I CB -0.298 37.483 38.000 -0.366 0.000 1.058 20 I HN 0.144 nan 8.210 nan 0.000 0.410 21 I N 1.518 121.935 120.570 -0.255 0.000 2.530 21 I HA -0.191 3.977 4.170 -0.003 0.000 0.257 21 I C 2.508 178.646 176.117 0.034 0.000 1.179 21 I CA 1.273 62.506 61.300 -0.112 0.000 1.440 21 I CB -1.110 36.853 38.000 -0.062 0.000 1.087 21 I HN 0.179 nan 8.210 nan 0.000 0.440 22 G N -0.549 108.235 108.800 -0.026 0.000 2.442 22 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.219 22 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.219 22 G C 1.426 176.282 174.900 -0.073 0.000 1.141 22 G CA 0.387 45.467 45.100 -0.034 0.000 0.763 22 G HN 0.349 nan 8.290 nan 0.000 0.554 23 Q N -0.249 119.454 119.800 -0.162 0.000 2.431 23 Q HA 0.323 4.661 4.340 -0.003 0.000 0.210 23 Q C -0.756 174.814 176.000 -0.716 0.000 0.958 23 Q CA 0.147 55.704 55.803 -0.411 0.000 0.957 23 Q CB -0.173 28.247 28.738 -0.530 0.000 1.007 23 Q HN 0.497 nan 8.270 nan 0.000 0.511 24 F N -1.648 118.276 119.950 -0.043 0.000 2.599 24 F HA 0.321 4.847 4.527 -0.003 0.000 0.311 24 F C 0.800 176.599 175.800 -0.002 0.000 1.076 24 F CA -1.107 56.892 58.000 -0.002 0.000 0.937 24 F CB 1.746 40.768 39.000 0.037 0.000 1.282 24 F HN -0.185 nan 8.300 nan 0.000 0.460 25 D N 0.441 120.958 120.400 0.196 0.000 2.327 25 D HA 0.108 4.745 4.640 -0.003 0.000 0.205 25 D C 0.331 176.692 176.300 0.103 0.000 0.989 25 D CA 0.888 54.953 54.000 0.108 0.000 0.873 25 D CB 0.503 41.347 40.800 0.072 0.000 0.955 25 D HN 0.414 nan 8.370 nan 0.000 0.515 26 R N -0.264 120.312 120.500 0.126 0.000 2.771 26 R HA 0.624 4.962 4.340 -0.003 0.000 0.274 26 R C -1.213 175.100 176.300 0.022 0.000 0.987 26 R CA -0.737 55.398 56.100 0.060 0.000 0.908 26 R CB 3.030 33.345 30.300 0.026 0.000 1.213 26 R HN -0.263 nan 8.270 nan 0.000 0.468 27 V N 2.238 122.149 119.914 -0.005 0.000 2.525 27 V HA 0.282 4.400 4.120 -0.003 0.000 0.299 27 V C -0.703 175.348 176.094 -0.072 0.000 1.034 27 V CA -0.732 61.546 62.300 -0.037 0.000 0.863 27 V CB 1.570 33.419 31.823 0.044 0.000 0.999 27 V HN 0.660 nan 8.190 nan 0.000 0.423 28 H N 5.722 124.610 119.070 -0.303 0.000 2.524 28 H HA 0.660 5.214 4.556 -0.004 0.000 0.353 28 H C -1.514 173.755 175.328 -0.100 0.000 1.136 28 H CA -0.717 55.206 56.048 -0.208 0.000 1.193 28 H CB 1.984 31.539 29.762 -0.346 0.000 1.558 28 H HN 0.555 nan 8.280 nan 0.000 0.515 29 I N 3.757 123.985 120.570 -0.570 0.000 2.436 29 I HA 0.074 4.242 4.170 -0.003 0.000 0.289 29 I C -0.679 175.297 176.117 -0.234 0.000 1.010 29 I CA -0.693 60.465 61.300 -0.237 0.000 1.098 29 I CB 1.912 39.847 38.000 -0.108 0.000 1.266 29 I HN 0.530 nan 8.210 nan 0.000 0.434 30 D N 6.320 126.783 120.400 0.105 0.000 2.414 30 D HA 0.386 5.024 4.640 -0.003 0.000 0.232 30 D C -1.119 175.280 176.300 0.165 0.000 1.070 30 D CA -0.413 53.724 54.000 0.228 0.000 0.839 30 D CB 1.344 42.364 40.800 0.367 0.000 1.079 30 D HN 0.184 nan 8.370 nan 0.000 0.521 31 L N 3.771 125.078 121.223 0.141 0.000 2.305 31 L HA 0.576 4.913 4.340 -0.003 0.000 0.281 31 L C 1.122 178.060 176.870 0.113 0.000 1.085 31 L CA 0.547 55.456 54.840 0.114 0.000 0.813 31 L CB 0.967 43.085 42.059 0.099 0.000 1.157 31 L HN 0.701 nan 8.230 nan 0.000 0.436 32 G N 2.642 111.499 108.800 0.095 0.000 2.272 32 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.280 32 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.280 32 G C 0.839 175.798 174.900 0.099 0.000 1.067 32 G CA 0.664 45.814 45.100 0.083 0.000 0.902 32 G HN 0.851 nan 8.290 nan 0.000 0.500 33 T N -0.829 113.787 114.554 0.104 0.000 2.946 33 T HA 0.258 4.606 4.350 -0.003 0.000 0.271 33 T C 2.496 177.240 174.700 0.073 0.000 1.104 33 T CA 2.676 64.852 62.100 0.126 0.000 1.114 33 T CB -0.526 68.444 68.868 0.171 0.000 0.867 33 T HN 2.394 nan 8.240 nan 0.000 0.513 34 G N 1.425 110.227 108.800 0.004 0.000 2.543 34 G HA2 -0.382 3.576 3.960 -0.003 0.000 0.286 34 G HA3 -0.382 3.576 3.960 -0.003 0.000 0.286 34 G C 0.332 175.157 174.900 -0.125 0.000 1.153 34 G CA 0.566 45.635 45.100 -0.051 0.000 0.968 34 G HN 0.635 nan 8.290 nan 0.000 0.544 35 D N 1.317 121.664 120.400 -0.088 0.000 2.328 35 D HA 0.407 5.045 4.640 -0.003 0.000 0.226 35 D C 1.863 178.076 176.300 -0.145 0.000 1.066 35 D CA 1.257 55.178 54.000 -0.131 0.000 0.861 35 D CB -0.326 40.430 40.800 -0.073 0.000 0.912 35 D HN 2.131 nan 8.370 nan 0.000 0.521 36 G N 0.689 109.424 108.800 -0.108 0.000 2.189 36 G HA2 -0.460 3.498 3.960 -0.003 0.000 0.267 36 G HA3 -0.460 3.498 3.960 -0.003 0.000 0.267 36 G C 1.311 176.345 174.900 0.223 0.000 0.975 36 G CA 0.504 45.620 45.100 0.027 0.000 0.644 36 G HN 0.440 nan 8.290 nan 0.000 0.537 37 R N -0.039 120.543 120.500 0.136 0.000 2.075 37 R HA -0.020 4.318 4.340 -0.003 0.000 0.232 37 R C 2.383 178.805 176.300 0.204 0.000 1.126 37 R CA 1.314 57.508 56.100 0.157 0.000 0.963 37 R CB -0.353 29.995 30.300 0.079 0.000 0.858 37 R HN 0.418 nan 8.270 nan 0.000 0.435 38 N N 0.871 119.697 118.700 0.209 0.000 2.104 38 N HA -0.149 4.589 4.740 -0.003 0.000 0.190 38 N C 1.752 177.351 175.510 0.148 0.000 1.024 38 N CA 1.102 54.294 53.050 0.237 0.000 0.853 38 N CB -0.127 38.545 38.487 0.309 0.000 1.008 38 N HN 0.133 nan 8.380 nan 0.000 0.424 39 I N 0.466 121.138 120.570 0.170 0.000 2.252 39 I HA -0.255 3.913 4.170 -0.003 0.000 0.245 39 I C 2.127 178.201 176.117 -0.070 0.000 1.102 39 I CA 0.847 62.189 61.300 0.069 0.000 1.385 39 I CB -0.915 37.227 38.000 0.238 0.000 1.064 39 I HN 0.120 nan 8.210 nan 0.000 0.414 40 Y N 2.075 122.373 120.300 -0.003 0.000 2.165 40 Y HA -0.323 4.226 4.550 -0.002 0.000 0.286 40 Y C 2.753 178.583 175.900 -0.117 0.000 1.155 40 Y CA 2.439 60.516 58.100 -0.040 0.000 1.164 40 Y CB -0.187 38.300 38.460 0.045 0.000 0.978 40 Y HN 0.091 nan 8.280 nan 0.000 0.513 41 K N 0.020 120.436 120.400 0.026 0.000 2.097 41 K HA -0.138 4.180 4.320 -0.003 0.000 0.205 41 K C 1.950 178.400 176.600 -0.250 0.000 1.050 41 K CA 1.489 57.732 56.287 -0.073 0.000 0.938 41 K CB -0.306 32.188 32.500 -0.011 0.000 0.718 41 K HN 0.432 nan 8.250 nan 0.000 0.442 42 L N 0.710 121.720 121.223 -0.356 0.000 2.017 42 L HA -0.172 4.166 4.340 -0.003 0.000 0.208 42 L C 2.739 179.108 176.870 -0.834 0.000 1.073 42 L CA 1.417 55.907 54.840 -0.584 0.000 0.745 42 L CB -0.645 40.933 42.059 -0.801 0.000 0.894 42 L HN 0.321 nan 8.230 nan 0.000 0.432 43 A N 0.018 122.236 122.820 -1.003 0.000 1.873 43 A HA -0.228 4.090 4.320 -0.003 0.000 0.215 43 A C 2.277 179.651 177.584 -0.350 0.000 1.186 43 A CA 1.592 53.221 52.037 -0.680 0.000 0.616 43 A CB -0.764 17.920 19.000 -0.528 0.000 0.823 43 A HN 0.397 nan 8.150 nan 0.000 0.442 44 I N -0.189 120.128 120.570 -0.421 0.000 2.423 44 I HA -0.230 3.938 4.170 -0.003 0.000 0.254 44 I C 1.187 177.209 176.117 -0.158 0.000 1.151 44 I CA 1.321 62.443 61.300 -0.297 0.000 1.421 44 I CB -0.111 37.681 38.000 -0.348 0.000 1.079 44 I HN 0.302 nan 8.210 nan 0.000 0.431 45 N N 0.454 119.058 118.700 -0.160 0.000 2.336 45 N HA -0.009 4.729 4.740 -0.003 0.000 0.189 45 N C -0.484 175.005 175.510 -0.036 0.000 1.113 45 N CA 0.440 53.436 53.050 -0.089 0.000 0.858 45 N CB 0.243 38.672 38.487 -0.097 0.000 0.970 45 N HN 0.335 nan 8.380 nan 0.000 0.471 46 D N 0.201 120.595 120.400 -0.009 0.000 2.337 46 D HA 0.099 4.737 4.640 -0.003 0.000 0.238 46 D C 0.141 176.539 176.300 0.163 0.000 1.331 46 D CA -0.254 53.800 54.000 0.090 0.000 0.967 46 D CB 0.477 41.367 40.800 0.150 0.000 1.382 46 D HN -0.306 nan 8.370 nan 0.000 0.549 47 Q N 1.419 121.303 119.800 0.140 0.000 2.466 47 Q HA 0.056 4.394 4.340 -0.003 0.000 0.210 47 Q C 0.589 176.780 176.000 0.317 0.000 0.961 47 Q CA 0.290 56.222 55.803 0.215 0.000 0.953 47 Q CB 0.031 28.856 28.738 0.147 0.000 1.011 47 Q HN 0.394 nan 8.270 nan 0.000 0.516 48 N N -0.037 118.818 118.700 0.258 0.000 2.230 48 N HA 0.016 4.754 4.740 -0.003 0.000 0.202 48 N C -0.903 174.799 175.510 0.321 0.000 1.119 48 N CA 0.141 53.355 53.050 0.274 0.000 0.851 48 N CB 0.674 39.247 38.487 0.143 0.000 0.990 48 N HN -0.133 nan 8.380 nan 0.000 0.497 49 T N -0.115 114.595 114.554 0.261 0.000 2.876 49 T HA 0.305 4.653 4.350 -0.003 0.000 0.289 49 T C -1.458 173.074 174.700 -0.280 0.000 1.014 49 T CA -0.512 61.580 62.100 -0.013 0.000 0.986 49 T CB 1.242 69.969 68.868 -0.235 0.000 1.021 49 T HN -0.013 nan 8.240 nan 0.000 0.458 50 F N 3.529 123.081 119.950 -0.663 0.000 2.391 50 F HA 0.546 5.071 4.527 -0.003 0.000 0.359 50 F C -1.163 174.335 175.800 -0.503 0.000 1.122 50 F CA -1.457 56.036 58.000 -0.844 0.000 1.120 50 F CB 0.304 38.783 39.000 -0.867 0.000 1.142 50 F HN 0.511 nan 8.300 nan 0.000 0.483 51 Y N 6.679 126.512 120.300 -0.779 0.000 2.326 51 Y HA 0.493 5.041 4.550 -0.003 0.000 0.337 51 Y C -0.022 175.487 175.900 -0.651 0.000 1.023 51 Y CA -0.531 57.273 58.100 -0.494 0.000 1.143 51 Y CB 0.989 39.266 38.460 -0.306 0.000 1.183 51 Y HN 0.335 nan 8.280 nan 0.000 0.485 52 I N 3.412 123.854 120.570 -0.213 0.000 2.382 52 I HA 0.411 4.579 4.170 -0.003 0.000 0.286 52 I C 0.364 176.511 176.117 0.049 0.000 1.002 52 I CA -0.569 60.639 61.300 -0.153 0.000 1.135 52 I CB 1.473 39.425 38.000 -0.080 0.000 1.288 52 I HN 0.761 nan 8.210 nan 0.000 0.448 53 G N 7.560 116.437 108.800 0.129 0.000 2.335 53 G HA2 0.717 4.675 3.960 -0.003 0.000 0.314 53 G HA3 0.717 4.675 3.960 -0.003 0.000 0.314 53 G C -0.590 174.475 174.900 0.276 0.000 1.129 53 G CA -0.384 44.899 45.100 0.306 0.000 0.912 53 G HN 0.489 nan 8.290 nan 0.000 0.443 54 I N 1.505 122.179 120.570 0.173 0.000 2.441 54 I HA 0.499 4.667 4.170 -0.003 0.000 0.295 54 I C -0.725 175.441 176.117 0.082 0.000 0.994 54 I CA -0.617 60.755 61.300 0.120 0.000 1.144 54 I CB 2.426 40.479 38.000 0.088 0.000 1.314 54 I HN 0.420 nan 8.210 nan 0.000 0.445 55 D N 5.809 126.235 120.400 0.044 0.000 2.717 55 D HA 0.302 4.940 4.640 -0.003 0.000 0.223 55 D C -2.257 174.036 176.300 -0.012 0.000 1.240 55 D CA -1.056 52.945 54.000 0.001 0.000 0.801 55 D CB 2.912 43.677 40.800 -0.058 0.000 1.556 55 D HN 0.148 nan 8.370 nan 0.000 0.462 56 P HA 0.076 nan 4.420 nan 0.000 0.235 56 P C -0.238 177.035 177.300 -0.046 0.000 1.177 56 P CA 0.212 63.305 63.100 -0.011 0.000 0.785 56 P CB 0.597 32.302 31.700 0.009 0.000 0.885 57 V N 3.075 122.938 119.914 -0.085 0.000 2.311 57 V HA 0.141 4.259 4.120 -0.003 0.000 0.275 57 V C 1.799 177.756 176.094 -0.229 0.000 1.022 57 V CA -0.491 61.729 62.300 -0.133 0.000 0.830 57 V CB 1.026 32.770 31.823 -0.132 0.000 1.012 57 V HN 0.072 nan 8.190 nan 0.000 0.452 58 K N 2.569 122.807 120.400 -0.271 0.000 2.155 58 K HA -0.105 4.213 4.320 -0.003 0.000 0.203 58 K C 1.253 177.265 176.600 -0.980 0.000 1.052 58 K CA 1.145 57.148 56.287 -0.475 0.000 0.948 58 K CB 0.210 32.514 32.500 -0.326 0.000 0.728 58 K HN 0.484 nan 8.250 nan 0.000 0.448 59 E N 1.638 121.367 120.200 -0.784 0.000 2.147 59 E HA -0.166 4.182 4.350 -0.003 0.000 0.199 59 E C 1.529 177.800 176.600 -0.549 0.000 1.005 59 E CA 1.438 57.382 56.400 -0.760 0.000 0.810 59 E CB -0.240 29.339 29.700 -0.202 0.000 0.736 59 E HN 0.392 nan 8.360 nan 0.000 0.460 60 N N -0.329 118.132 118.700 -0.400 0.000 2.512 60 N HA -0.034 4.704 4.740 -0.003 0.000 0.183 60 N C 1.192 176.517 175.510 -0.309 0.000 1.073 60 N CA 0.571 53.454 53.050 -0.278 0.000 0.911 60 N CB 0.223 38.571 38.487 -0.232 0.000 0.964 60 N HN 0.232 nan 8.380 nan 0.000 0.447 61 L N -0.854 120.100 121.223 -0.449 0.000 2.590 61 L HA 0.160 4.498 4.340 -0.003 0.000 0.227 61 L C 1.304 178.046 176.870 -0.213 0.000 1.099 61 L CA -0.131 54.434 54.840 -0.459 0.000 0.872 61 L CB -0.078 41.613 42.059 -0.614 0.000 1.088 61 L HN -0.130 nan 8.230 nan 0.000 0.479 62 F N 1.194 121.084 119.950 -0.099 0.000 2.063 62 F HA -0.306 4.218 4.527 -0.005 0.000 0.298 62 F C 2.184 177.972 175.800 -0.019 0.000 1.109 62 F CA 1.456 59.433 58.000 -0.038 0.000 1.212 62 F CB -0.898 38.085 39.000 -0.029 0.000 0.973 62 F HN 0.144 nan 8.300 nan 0.000 0.480 63 D N 0.160 120.657 120.400 0.161 0.000 2.137 63 D HA -0.182 4.456 4.640 -0.003 0.000 0.193 63 D C 2.308 178.648 176.300 0.066 0.000 0.993 63 D CA 1.462 55.508 54.000 0.077 0.000 0.846 63 D CB -0.561 40.252 40.800 0.022 0.000 0.990 63 D HN 0.024 nan 8.370 nan 0.000 0.448 64 I N 0.397 120.990 120.570 0.037 0.000 2.248 64 I HA -0.230 3.938 4.170 -0.003 0.000 0.248 64 I C 2.419 178.705 176.117 0.281 0.000 1.107 64 I CA 1.031 62.392 61.300 0.101 0.000 1.373 64 I CB -0.749 37.331 38.000 0.134 0.000 1.055 64 I HN -0.050 nan 8.210 nan 0.000 0.418 65 S N -0.049 115.827 115.700 0.293 0.000 2.382 65 S HA -0.221 4.247 4.470 -0.003 0.000 0.228 65 S C 2.090 176.845 174.600 0.257 0.000 1.027 65 S CA 1.450 59.889 58.200 0.399 0.000 0.991 65 S CB -0.132 63.276 63.200 0.347 0.000 0.823 65 S HN 0.422 nan 8.310 nan 0.000 0.469 66 K N 0.398 120.908 120.400 0.184 0.000 2.217 66 K HA 0.013 4.331 4.320 -0.003 0.000 0.202 66 K C 2.270 178.934 176.600 0.106 0.000 1.051 66 K CA 0.839 57.198 56.287 0.121 0.000 0.952 66 K CB -0.046 32.500 32.500 0.077 0.000 0.736 66 K HN 0.309 nan 8.250 nan 0.000 0.453 67 K N 1.525 121.992 120.400 0.112 0.000 2.044 67 K HA -0.053 4.265 4.320 -0.003 0.000 0.204 67 K C 2.099 178.794 176.600 0.159 0.000 1.049 67 K CA 0.864 57.208 56.287 0.095 0.000 0.945 67 K CB 0.000 32.508 32.500 0.014 0.000 0.724 67 K HN 0.159 nan 8.250 nan 0.000 0.440 68 I N -1.259 119.444 120.570 0.221 0.000 2.567 68 I HA -0.134 4.034 4.170 -0.003 0.000 0.257 68 I C 1.916 178.115 176.117 0.137 0.000 1.184 68 I CA 1.189 62.619 61.300 0.216 0.000 1.451 68 I CB -0.185 37.919 38.000 0.172 0.000 1.089 68 I HN 0.071 nan 8.210 nan 0.000 0.441 69 I N 0.746 121.392 120.570 0.128 0.000 3.564 69 I HA 0.035 4.203 4.170 -0.003 0.000 0.294 69 I C 1.104 177.271 176.117 0.084 0.000 1.289 69 I CA 0.154 61.515 61.300 0.101 0.000 1.325 69 I CB -0.082 37.978 38.000 0.102 0.000 1.039 69 I HN 0.195 nan 8.210 nan 0.000 0.474 70 K N 1.635 122.087 120.400 0.087 0.000 2.120 70 K HA 0.130 4.448 4.320 -0.003 0.000 0.245 70 K C 0.174 176.815 176.600 0.068 0.000 1.024 70 K CA -0.537 55.792 56.287 0.070 0.000 0.906 70 K CB 0.503 33.043 32.500 0.068 0.000 1.051 70 K HN 0.059 nan 8.250 nan 0.000 0.491 71 K N 0.484 120.917 120.400 0.055 0.000 2.414 71 K HA 0.042 4.360 4.320 -0.003 0.000 0.272 71 K C -2.271 174.362 176.600 0.056 0.000 0.993 71 K CA -1.177 55.141 56.287 0.050 0.000 0.964 71 K CB 0.221 32.745 32.500 0.039 0.000 0.925 71 K HN 0.123 nan 8.250 nan 0.000 0.487 72 P HA -0.200 nan 4.420 nan 0.000 0.217 72 P C 0.729 178.059 177.300 0.050 0.000 1.148 72 P CA 1.412 64.544 63.100 0.053 0.000 0.834 72 P CB 0.110 31.836 31.700 0.044 0.000 0.783 73 S N -1.012 114.713 115.700 0.042 0.000 2.419 73 S HA -0.086 4.382 4.470 -0.003 0.000 0.233 73 S C 1.208 175.833 174.600 0.042 0.000 1.016 73 S CA 1.215 59.437 58.200 0.037 0.000 0.974 73 S CB -0.409 62.808 63.200 0.030 0.000 0.786 73 S HN 0.158 nan 8.310 nan 0.000 0.492 74 K N 0.586 121.016 120.400 0.049 0.000 2.981 74 K HA 0.359 4.677 4.320 -0.003 0.000 0.213 74 K C 0.745 177.387 176.600 0.071 0.000 1.154 74 K CA 0.154 56.471 56.287 0.051 0.000 1.111 74 K CB 0.300 32.825 32.500 0.041 0.000 0.975 74 K HN 0.354 nan 8.250 nan 0.000 0.462 75 G N 0.359 109.216 108.800 0.095 0.000 2.136 75 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.242 75 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.242 75 G C 0.468 175.490 174.900 0.205 0.000 0.989 75 G CA -0.037 45.160 45.100 0.161 0.000 0.682 75 G HN 0.520 nan 8.290 nan 0.000 0.522 76 G N -0.762 108.119 108.800 0.134 0.000 2.476 76 G HA2 0.654 4.612 3.960 -0.003 0.000 0.269 76 G HA3 0.654 4.612 3.960 -0.003 0.000 0.269 76 G C -0.218 174.737 174.900 0.093 0.000 1.195 76 G CA -0.577 44.599 45.100 0.126 0.000 0.843 76 G HN 0.710 nan 8.290 nan 0.000 0.545 77 L N 0.389 121.657 121.223 0.075 0.000 2.401 77 L HA 0.304 4.642 4.340 -0.003 0.000 0.266 77 L C 0.705 177.611 176.870 0.060 0.000 0.991 77 L CA -0.748 54.102 54.840 0.018 0.000 0.818 77 L CB 2.554 44.553 42.059 -0.101 0.000 1.321 77 L HN 0.574 nan 8.230 nan 0.000 0.413 78 S N -0.081 115.683 115.700 0.107 0.000 2.517 78 S HA 0.003 4.471 4.470 -0.003 0.000 0.214 78 S C 0.946 175.735 174.600 0.315 0.000 0.991 78 S CA -0.050 58.268 58.200 0.196 0.000 0.906 78 S CB -0.106 63.221 63.200 0.211 0.000 0.789 78 S HN 0.783 nan 8.310 nan 0.000 0.513 79 N N 1.195 120.015 118.700 0.200 0.000 2.321 79 N HA 0.139 4.877 4.740 -0.003 0.000 0.242 79 N C -0.455 174.895 175.510 -0.266 0.000 1.141 79 N CA -0.011 53.093 53.050 0.090 0.000 0.864 79 N CB 0.253 38.773 38.487 0.054 0.000 1.100 79 N HN 0.077 nan 8.380 nan 0.000 0.510 80 V N 0.016 119.779 119.914 -0.251 0.000 2.876 80 V HA 0.624 4.742 4.120 -0.003 0.000 0.312 80 V C -0.806 175.003 176.094 -0.476 0.000 1.085 80 V CA -1.015 60.982 62.300 -0.506 0.000 0.945 80 V CB 2.274 33.834 31.823 -0.437 0.000 1.017 80 V HN -0.010 nan 8.190 nan 0.000 0.428 81 V N 4.324 123.862 119.914 -0.626 0.000 2.817 81 V HA 0.637 4.755 4.120 -0.003 0.000 0.303 81 V C -2.029 173.855 176.094 -0.351 0.000 1.151 81 V CA -0.355 61.736 62.300 -0.349 0.000 0.929 81 V CB 1.952 33.751 31.823 -0.039 0.000 1.030 81 V HN 0.638 nan 8.190 nan 0.000 0.427 82 F N 5.490 125.454 119.950 0.023 0.000 2.427 82 F HA 0.682 5.208 4.527 -0.002 0.000 0.346 82 F C 0.255 176.073 175.800 0.030 0.000 1.120 82 F CA -0.778 57.235 58.000 0.023 0.000 1.033 82 F CB 1.933 40.951 39.000 0.030 0.000 1.126 82 F HN 0.272 nan 8.300 nan 0.000 0.462 83 V N 5.258 125.305 119.914 0.222 0.000 2.435 83 V HA 0.364 4.482 4.120 -0.003 0.000 0.290 83 V C -0.028 176.127 176.094 0.102 0.000 1.030 83 V CA -0.732 61.646 62.300 0.131 0.000 0.881 83 V CB 1.707 33.583 31.823 0.088 0.000 0.983 83 V HN 0.350 nan 8.190 nan 0.000 0.445 84 I N 4.831 125.446 120.570 0.076 0.000 2.287 84 I HA 0.725 4.893 4.170 -0.003 0.000 0.290 84 I C 0.418 176.561 176.117 0.043 0.000 1.069 84 I CA 0.128 61.455 61.300 0.044 0.000 1.237 84 I CB 0.189 38.209 38.000 0.034 0.000 1.418 84 I HN 0.779 nan 8.210 nan 0.000 0.481 85 A N 4.839 127.684 122.820 0.041 0.000 2.586 85 A HA 0.936 5.254 4.320 -0.003 0.000 0.290 85 A C -1.316 176.295 177.584 0.044 0.000 1.086 85 A CA -0.513 51.550 52.037 0.044 0.000 0.665 85 A CB 1.502 20.532 19.000 0.049 0.000 1.279 85 A HN 0.655 nan 8.150 nan 0.000 0.423 86 A N -0.337 122.513 122.820 0.049 0.000 2.354 86 A HA 0.778 5.096 4.320 -0.003 0.000 0.321 86 A C 1.082 178.705 177.584 0.064 0.000 1.125 86 A CA 0.160 52.233 52.037 0.060 0.000 0.799 86 A CB 0.957 19.994 19.000 0.063 0.000 1.293 86 A HN 2.373 nan 8.150 nan 0.000 0.452 87 A N 0.402 123.274 122.820 0.086 0.000 1.978 87 A HA -0.121 4.197 4.320 -0.003 0.000 0.220 87 A C 1.509 179.102 177.584 0.015 0.000 1.170 87 A CA 2.292 54.370 52.037 0.069 0.000 0.636 87 A CB -0.554 18.523 19.000 0.128 0.000 0.810 87 A HN 0.870 nan 8.150 nan 0.000 0.448 88 E N 0.288 120.509 120.200 0.035 0.000 2.265 88 E HA -0.047 4.300 4.350 -0.003 0.000 0.196 88 E C 0.477 177.074 176.600 -0.004 0.000 0.996 88 E CA 1.128 57.519 56.400 -0.014 0.000 0.832 88 E CB -0.044 29.676 29.700 0.033 0.000 0.756 88 E HN 0.652 nan 8.360 nan 0.000 0.491 89 S N -0.289 115.424 115.700 0.022 0.000 2.413 89 S HA 0.354 4.822 4.470 -0.003 0.000 0.170 89 S C -0.465 174.163 174.600 0.045 0.000 1.294 89 S CA -0.779 57.440 58.200 0.031 0.000 1.201 89 S CB -0.299 62.923 63.200 0.036 0.000 1.328 89 S HN -0.013 nan 8.310 nan 0.000 0.418 90 L N 2.078 123.327 121.223 0.043 0.000 2.417 90 L HA 0.454 4.792 4.340 -0.003 0.000 0.268 90 L C -2.112 174.797 176.870 0.067 0.000 1.158 90 L CA -1.897 52.972 54.840 0.049 0.000 0.819 90 L CB 0.082 42.165 42.059 0.041 0.000 1.112 90 L HN 0.309 nan 8.230 nan 0.000 0.458 91 P HA -0.000 nan 4.420 nan 0.000 0.271 91 P C 0.342 177.642 177.300 -0.000 0.000 1.226 91 P CA -0.264 62.857 63.100 0.036 0.000 0.765 91 P CB 0.334 32.013 31.700 -0.035 0.000 0.835 92 F N 1.972 121.934 119.950 0.021 0.000 2.250 92 F HA -0.163 4.362 4.527 -0.003 0.000 0.301 92 F C 1.294 177.106 175.800 0.020 0.000 1.077 92 F CA 1.102 59.111 58.000 0.016 0.000 1.348 92 F CB -0.966 38.041 39.000 0.012 0.000 1.040 92 F HN 0.203 nan 8.300 nan 0.000 0.509 93 E N 1.287 120.855 120.200 -1.054 0.000 2.333 93 E HA -0.065 4.283 4.350 -0.003 0.000 0.198 93 E C 1.706 178.150 176.600 -0.261 0.000 1.007 93 E CA 1.043 57.010 56.400 -0.721 0.000 0.845 93 E CB -0.317 28.992 29.700 -0.651 0.000 0.766 93 E HN 0.564 nan 8.360 nan 0.000 0.507 94 L N 0.250 121.375 121.223 -0.163 0.000 2.628 94 L HA 0.157 4.495 4.340 -0.003 0.000 0.229 94 L C 0.621 177.478 176.870 -0.022 0.000 1.137 94 L CA -0.379 54.425 54.840 -0.061 0.000 0.909 94 L CB 0.014 42.055 42.059 -0.031 0.000 1.137 94 L HN -0.090 nan 8.230 nan 0.000 0.470 95 K N 1.684 122.077 120.400 -0.012 0.000 2.447 95 K HA -0.090 4.228 4.320 -0.003 0.000 0.281 95 K C 0.697 177.304 176.600 0.012 0.000 1.031 95 K CA 0.319 56.617 56.287 0.019 0.000 1.019 95 K CB 0.034 32.569 32.500 0.059 0.000 0.918 95 K HN 0.112 nan 8.250 nan 0.000 0.476 96 N N 3.545 122.249 118.700 0.007 0.000 2.705 96 N HA -0.237 4.501 4.740 -0.003 0.000 0.255 96 N C -0.318 175.197 175.510 0.008 0.000 1.008 96 N CA 1.142 54.195 53.050 0.004 0.000 0.742 96 N CB -1.159 37.332 38.487 0.007 0.000 0.906 96 N HN 0.759 nan 8.380 nan 0.000 0.541 97 I N -1.643 118.932 120.570 0.008 0.000 4.433 97 I HA 0.364 4.532 4.170 -0.003 0.000 0.322 97 I C 0.585 176.712 176.117 0.017 0.000 1.284 97 I CA 0.244 61.552 61.300 0.013 0.000 1.269 97 I CB 0.126 38.133 38.000 0.011 0.000 1.219 97 I HN 0.379 nan 8.210 nan 0.000 0.436 98 A N 0.794 123.620 122.820 0.011 0.000 2.331 98 A HA 0.218 4.536 4.320 -0.003 0.000 0.283 98 A C 0.390 177.989 177.584 0.026 0.000 1.142 98 A CA -0.284 51.756 52.037 0.005 0.000 0.812 98 A CB 0.256 19.244 19.000 -0.021 0.000 1.074 98 A HN 0.335 nan 8.150 nan 0.000 0.497 99 D N 0.413 120.833 120.400 0.034 0.000 2.305 99 D HA 0.035 4.673 4.640 -0.003 0.000 0.206 99 D C 0.359 176.726 176.300 0.111 0.000 0.974 99 D CA 1.612 55.651 54.000 0.065 0.000 0.871 99 D CB 0.282 41.117 40.800 0.058 0.000 0.947 99 D HN 0.641 nan 8.370 nan 0.000 0.516 100 S N -0.299 115.456 115.700 0.092 0.000 2.537 100 S HA 0.631 5.099 4.470 -0.003 0.000 0.270 100 S C -0.894 173.661 174.600 -0.075 0.000 1.142 100 S CA -0.901 57.389 58.200 0.150 0.000 0.870 100 S CB 2.082 65.498 63.200 0.361 0.000 1.112 100 S HN -0.000 nan 8.310 nan 0.000 0.466 101 I N 1.993 122.557 120.570 -0.010 0.000 2.647 101 I HA 0.648 4.816 4.170 -0.003 0.000 0.295 101 I C -0.507 175.656 176.117 0.076 0.000 1.078 101 I CA -0.565 60.682 61.300 -0.089 0.000 1.048 101 I CB 2.581 40.645 38.000 0.106 0.000 1.239 101 I HN 0.956 nan 8.210 nan 0.000 0.421 102 S N 6.021 121.789 115.700 0.114 0.000 2.548 102 S HA 0.773 5.241 4.470 -0.003 0.000 0.286 102 S C -0.932 173.843 174.600 0.292 0.000 1.098 102 S CA -0.729 57.647 58.200 0.294 0.000 0.930 102 S CB 2.165 65.633 63.200 0.448 0.000 1.070 102 S HN 0.483 nan 8.310 nan 0.000 0.480 103 I N 2.384 123.154 120.570 0.332 0.000 2.517 103 I HA 0.294 4.462 4.170 -0.003 0.000 0.280 103 I C -1.354 174.830 176.117 0.111 0.000 1.061 103 I CA -0.511 60.913 61.300 0.207 0.000 1.091 103 I CB 1.329 39.380 38.000 0.085 0.000 1.205 103 I HN 0.509 nan 8.210 nan 0.000 0.459 104 L N 6.736 127.990 121.223 0.052 0.000 2.280 104 L HA 0.500 4.838 4.340 -0.003 0.000 0.287 104 L C -0.555 176.293 176.870 -0.037 0.000 1.023 104 L CA -0.826 53.903 54.840 -0.185 0.000 0.819 104 L CB 0.499 42.471 42.059 -0.144 0.000 1.212 104 L HN 0.474 nan 8.230 nan 0.000 0.420 105 F N 2.480 122.501 119.950 0.119 0.000 2.891 105 F HA -0.167 4.359 4.527 -0.001 0.000 0.272 105 F C -1.834 174.219 175.800 0.422 0.000 1.004 105 F CA -0.648 57.509 58.000 0.261 0.000 0.938 105 F CB -1.885 37.215 39.000 0.167 0.000 0.939 105 F HN 0.379 nan 8.300 nan 0.000 0.833 106 P HA 0.049 nan 4.420 nan 0.000 0.274 106 P C -0.114 177.429 177.300 0.404 0.000 1.231 106 P CA -0.130 63.150 63.100 0.300 0.000 0.790 106 P CB 1.388 33.166 31.700 0.131 0.000 0.951 107 W N 1.952 123.296 121.300 0.073 0.000 2.882 107 W HA 0.436 5.094 4.660 -0.002 0.000 0.345 107 W C 0.182 176.674 176.519 -0.045 0.000 1.125 107 W CA 0.910 58.267 57.345 0.020 0.000 1.167 107 W CB 2.143 31.502 29.460 -0.169 0.000 1.431 107 W HN 0.894 nan 8.180 nan 0.000 0.543 108 G N 1.758 110.120 108.800 -0.730 0.000 2.566 108 G HA2 -0.398 3.560 3.960 -0.003 0.000 0.280 108 G HA3 -0.398 3.560 3.960 -0.003 0.000 0.280 108 G C 0.938 175.618 174.900 -0.366 0.000 1.225 108 G CA 1.971 46.772 45.100 -0.499 0.000 0.966 108 G HN 1.223 nan 8.290 nan 0.000 0.560 109 T N -1.183 113.163 114.554 -0.348 0.000 2.759 109 T HA -0.086 4.262 4.350 -0.003 0.000 0.269 109 T C 2.494 176.653 174.700 -0.902 0.000 1.042 109 T CA 2.535 64.269 62.100 -0.609 0.000 1.140 109 T CB -0.178 68.403 68.868 -0.479 0.000 0.864 109 T HN 1.285 nan 8.240 nan 0.000 0.455 110 L N 0.523 121.499 121.223 -0.412 0.000 2.093 110 L HA 0.225 4.563 4.340 -0.003 0.000 0.208 110 L C 2.281 179.051 176.870 -0.167 0.000 1.085 110 L CA 1.348 56.079 54.840 -0.181 0.000 0.755 110 L CB -1.074 40.985 42.059 0.001 0.000 0.904 110 L HN 0.336 nan 8.230 nan 0.000 0.435 111 L N -0.218 120.908 121.223 -0.161 0.000 2.046 111 L HA -0.200 4.138 4.340 -0.003 0.000 0.208 111 L C 2.474 179.252 176.870 -0.152 0.000 1.077 111 L CA 2.114 56.896 54.840 -0.096 0.000 0.747 111 L CB -0.792 41.232 42.059 -0.059 0.000 0.896 111 L HN 0.558 nan 8.230 nan 0.000 0.432 112 E N -1.394 118.640 120.200 -0.276 0.000 2.051 112 E HA -0.277 4.071 4.350 -0.003 0.000 0.192 112 E C 2.133 178.684 176.600 -0.082 0.000 0.991 112 E CA 1.583 57.835 56.400 -0.246 0.000 0.799 112 E CB -0.322 29.167 29.700 -0.351 0.000 0.748 112 E HN 0.595 nan 8.360 nan 0.000 0.449 113 Y N 0.110 120.369 120.300 -0.069 0.000 2.256 113 Y HA -0.150 4.399 4.550 -0.003 0.000 0.288 113 Y C 2.323 178.172 175.900 -0.085 0.000 1.155 113 Y CA 0.640 58.698 58.100 -0.069 0.000 1.203 113 Y CB -0.717 37.694 38.460 -0.081 0.000 0.980 113 Y HN 0.009 nan 8.280 nan 0.000 0.530 114 V N -1.105 118.827 119.914 0.030 0.000 2.535 114 V HA -0.169 3.949 4.120 -0.003 0.000 0.246 114 V C 2.021 178.238 176.094 0.205 0.000 1.045 114 V CA 1.117 63.381 62.300 -0.060 0.000 1.058 114 V CB -0.407 31.276 31.823 -0.233 0.000 0.689 114 V HN 0.184 nan 8.190 nan 0.000 0.461 115 I N -0.142 120.536 120.570 0.180 0.000 2.400 115 I HA -0.046 4.122 4.170 -0.003 0.000 0.248 115 I C 2.300 178.589 176.117 0.287 0.000 1.109 115 I CA 1.062 62.512 61.300 0.249 0.000 1.425 115 I CB -0.556 37.434 38.000 -0.017 0.000 1.094 115 I HN 0.181 nan 8.210 nan 0.000 0.425 116 K N 1.867 122.362 120.400 0.158 0.000 2.015 116 K HA -0.126 4.192 4.320 -0.003 0.000 0.220 116 K C -1.527 175.233 176.600 0.267 0.000 1.055 116 K CA 1.623 58.000 56.287 0.149 0.000 0.951 116 K CB -1.719 30.839 32.500 0.097 0.000 0.725 116 K HN 0.213 nan 8.250 nan 0.000 0.449 117 P HA 0.142 nan 4.420 nan 0.000 0.283 117 P C -1.240 176.111 177.300 0.084 0.000 1.278 117 P CA -0.518 62.673 63.100 0.151 0.000 0.834 117 P CB 0.715 32.445 31.700 0.051 0.000 1.150 118 N N 1.012 119.761 118.700 0.082 0.000 2.589 118 N HA 0.105 4.843 4.740 -0.003 0.000 0.232 118 N C 0.969 176.460 175.510 -0.032 0.000 1.015 118 N CA -0.162 52.908 53.050 0.034 0.000 0.931 118 N CB 0.253 38.769 38.487 0.047 0.000 1.150 118 N HN 0.219 nan 8.380 nan 0.000 0.512 119 R N 1.651 122.134 120.500 -0.029 0.000 2.105 119 R HA -0.157 4.181 4.340 -0.003 0.000 0.239 119 R C 1.147 177.417 176.300 -0.051 0.000 1.135 119 R CA 1.708 57.788 56.100 -0.034 0.000 0.967 119 R CB 0.000 30.280 30.300 -0.034 0.000 0.861 119 R HN 0.547 nan 8.270 nan 0.000 0.442 120 D N 0.149 120.503 120.400 -0.075 0.000 2.084 120 D HA -0.125 4.513 4.640 -0.003 0.000 0.196 120 D C 1.671 177.898 176.300 -0.122 0.000 0.985 120 D CA 1.089 55.034 54.000 -0.091 0.000 0.826 120 D CB 0.094 40.836 40.800 -0.098 0.000 0.978 120 D HN -0.025 nan 8.370 nan 0.000 0.456 121 I N 0.695 121.137 120.570 -0.213 0.000 2.142 121 I HA -0.221 3.947 4.170 -0.003 0.000 0.240 121 I C 2.517 178.564 176.117 -0.116 0.000 1.078 121 I CA 0.924 62.056 61.300 -0.279 0.000 1.343 121 I CB -1.202 36.403 38.000 -0.659 0.000 1.046 121 I HN 0.229 nan 8.210 nan 0.000 0.405 122 L N -0.043 121.149 121.223 -0.053 0.000 2.187 122 L HA -0.210 4.128 4.340 -0.003 0.000 0.213 122 L C 2.713 179.689 176.870 0.176 0.000 1.100 122 L CA 1.208 56.111 54.840 0.105 0.000 0.765 122 L CB -0.605 41.527 42.059 0.121 0.000 0.904 122 L HN 0.257 nan 8.230 nan 0.000 0.437 123 S N 0.226 115.945 115.700 0.032 0.000 2.382 123 S HA -0.141 4.327 4.470 -0.003 0.000 0.228 123 S C 1.784 176.364 174.600 -0.032 0.000 1.027 123 S CA 1.386 59.568 58.200 -0.031 0.000 0.991 123 S CB -0.138 63.030 63.200 -0.053 0.000 0.823 123 S HN 0.470 nan 8.310 nan 0.000 0.469 124 N N 1.105 119.794 118.700 -0.020 0.000 2.188 124 N HA -0.030 4.708 4.740 -0.003 0.000 0.184 124 N C 1.733 177.256 175.510 0.022 0.000 1.018 124 N CA 1.212 54.255 53.050 -0.012 0.000 0.858 124 N CB -0.722 37.751 38.487 -0.025 0.000 0.989 124 N HN 0.287 nan 8.380 nan 0.000 0.426 125 V N 1.520 121.477 119.914 0.072 0.000 2.427 125 V HA -0.121 3.997 4.120 -0.003 0.000 0.248 125 V C 2.410 178.590 176.094 0.143 0.000 1.051 125 V CA 1.577 63.963 62.300 0.143 0.000 1.048 125 V CB -0.972 30.988 31.823 0.229 0.000 0.666 125 V HN 0.265 nan 8.190 nan 0.000 0.456 126 A N -0.157 122.688 122.820 0.041 0.000 1.978 126 A HA -0.255 4.063 4.320 -0.003 0.000 0.220 126 A C 1.906 179.398 177.584 -0.154 0.000 1.170 126 A CA 1.904 53.772 52.037 -0.283 0.000 0.636 126 A CB -0.552 18.083 19.000 -0.607 0.000 0.810 126 A HN 0.539 nan 8.150 nan 0.000 0.448 127 D N -0.111 120.243 120.400 -0.077 0.000 2.350 127 D HA -0.045 4.592 4.640 -0.003 0.000 0.216 127 D C 1.631 177.921 176.300 -0.017 0.000 0.968 127 D CA 0.658 54.630 54.000 -0.046 0.000 0.894 127 D CB -0.105 40.681 40.800 -0.023 0.000 0.909 127 D HN 0.520 nan 8.370 nan 0.000 0.520 128 L N 0.015 121.237 121.223 -0.001 0.000 2.418 128 L HA 0.136 4.474 4.340 -0.003 0.000 0.218 128 L C 1.233 178.106 176.870 0.006 0.000 1.125 128 L CA -0.028 54.819 54.840 0.011 0.000 0.835 128 L CB -0.148 41.928 42.059 0.029 0.000 0.953 128 L HN -0.129 nan 8.230 nan 0.000 0.454 129 A N 0.465 123.283 122.820 -0.004 0.000 2.293 129 A HA 0.461 4.778 4.320 -0.003 0.000 0.302 129 A C 0.012 177.591 177.584 -0.008 0.000 1.119 129 A CA -0.451 51.586 52.037 0.001 0.000 0.823 129 A CB 0.598 19.601 19.000 0.005 0.000 1.097 129 A HN 0.080 nan 8.150 nan 0.000 0.491 130 K N 0.370 120.777 120.400 0.011 0.000 2.127 130 K HA 0.214 4.532 4.320 -0.003 0.000 0.240 130 K C 1.257 177.865 176.600 0.013 0.000 1.024 130 K CA -0.396 55.898 56.287 0.011 0.000 0.918 130 K CB 0.715 33.228 32.500 0.021 0.000 1.108 130 K HN 0.755 nan 8.250 nan 0.000 0.485 131 K N 1.493 121.900 120.400 0.012 0.000 2.049 131 K HA -0.355 3.963 4.320 -0.003 0.000 0.219 131 K C 2.090 178.716 176.600 0.045 0.000 1.056 131 K CA 2.561 58.859 56.287 0.018 0.000 0.946 131 K CB -0.253 32.258 32.500 0.017 0.000 0.723 131 K HN 0.646 nan 8.250 nan 0.000 0.453 132 E N 0.181 120.412 120.200 0.052 0.000 1.992 132 E HA 0.014 4.362 4.350 -0.003 0.000 0.202 132 E C 0.751 177.423 176.600 0.120 0.000 1.007 132 E CA 1.380 57.825 56.400 0.076 0.000 0.857 132 E CB -1.439 28.299 29.700 0.062 0.000 0.796 132 E HN 0.896 nan 8.360 nan 0.000 0.486 133 A N 0.284 123.176 122.820 0.119 0.000 1.442 133 A HA 0.062 4.380 4.320 -0.003 0.000 0.185 133 A C -0.060 177.672 177.584 0.247 0.000 1.221 133 A CA 1.165 53.294 52.037 0.154 0.000 0.594 133 A CB -1.991 nan 19.000 nan 0.000 1.144 133 A HN 1.515 nan 8.150 nan 0.000 0.160 134 H N 2.080 121.245 119.070 0.158 0.000 2.479 134 H HA 0.817 5.371 4.556 -0.004 0.000 0.335 134 H C -0.371 175.080 175.328 0.206 0.000 1.142 134 H CA -0.248 55.891 56.048 0.151 0.000 1.234 134 H CB 0.756 30.564 29.762 0.076 0.000 1.503 134 H HN 1.334 nan 8.280 nan 0.000 0.510 135 F N 1.488 120.990 119.950 -0.746 0.000 2.599 135 F HA 0.548 5.073 4.527 -0.004 0.000 0.311 135 F C -1.465 173.874 175.800 -0.767 0.000 1.076 135 F CA -1.043 56.607 58.000 -0.583 0.000 0.937 135 F CB 1.783 40.546 39.000 -0.395 0.000 1.282 135 F HN 0.633 nan 8.300 nan 0.000 0.460 136 E N 2.821 122.767 120.200 -0.423 0.000 2.274 136 E HA 0.440 4.787 4.350 -0.003 0.000 0.269 136 E C -2.398 174.164 176.600 -0.063 0.000 0.891 136 E CA -0.661 55.533 56.400 -0.343 0.000 0.784 136 E CB 1.345 31.004 29.700 -0.068 0.000 1.225 136 E HN 0.550 nan 8.360 nan 0.000 0.412 137 F N 3.448 123.392 119.950 -0.010 0.000 2.427 137 F HA 0.381 4.906 4.527 -0.003 0.000 0.348 137 F C -0.329 175.396 175.800 -0.124 0.000 1.125 137 F CA -1.110 56.865 58.000 -0.042 0.000 0.989 137 F CB 1.755 40.742 39.000 -0.021 0.000 1.165 137 F HN 0.151 nan 8.300 nan 0.000 0.442 138 V N 3.192 123.113 119.914 0.012 0.000 2.357 138 V HA 0.692 4.810 4.120 -0.003 0.000 0.284 138 V C -0.035 175.980 176.094 -0.131 0.000 1.018 138 V CA -0.534 61.668 62.300 -0.163 0.000 0.841 138 V CB 1.470 33.007 31.823 -0.476 0.000 0.991 138 V HN 0.870 nan 8.190 nan 0.000 0.437 139 T N 0.539 115.145 114.554 0.086 0.000 2.838 139 T HA 0.838 5.186 4.350 -0.003 0.000 0.292 139 T C -0.518 174.444 174.700 0.437 0.000 1.113 139 T CA -0.811 61.446 62.100 0.262 0.000 1.008 139 T CB 2.345 71.372 68.868 0.265 0.000 1.259 139 T HN 0.660 nan 8.240 nan 0.000 0.520 140 T N -0.399 114.422 114.554 0.445 0.000 2.957 140 T HA 0.514 4.862 4.350 -0.003 0.000 0.336 140 T C -1.506 173.428 174.700 0.391 0.000 1.462 140 T CA -0.410 61.897 62.100 0.346 0.000 1.073 140 T CB 1.782 70.713 68.868 0.104 0.000 1.319 140 T HN 0.746 nan 8.240 nan 0.000 0.485 141 Y N 2.379 122.758 120.300 0.131 0.000 2.921 141 Y HA 0.578 5.127 4.550 -0.001 0.000 0.246 141 Y C 0.893 176.822 175.900 0.049 0.000 1.030 141 Y CA 0.202 58.354 58.100 0.087 0.000 1.338 141 Y CB 0.573 39.054 38.460 0.036 0.000 1.493 141 Y HN 0.591 nan 8.280 nan 0.000 0.452 142 S N 0.699 116.431 115.700 0.054 0.000 2.593 142 S HA 0.557 5.025 4.470 -0.003 0.000 0.297 142 S C -0.323 174.237 174.600 -0.067 0.000 1.112 142 S CA -0.128 58.037 58.200 -0.057 0.000 1.043 142 S CB 1.110 64.300 63.200 -0.016 0.000 1.054 142 S HN 0.436 nan 8.310 nan 0.000 0.516 161 A N 0.667 123.485 122.820 -0.002 0.000 1.968 161 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 161 A C 1.761 179.305 177.584 -0.067 0.000 1.169 161 A CA 1.310 53.343 52.037 -0.007 0.000 0.638 161 A CB -0.655 18.347 19.000 0.004 0.000 0.812 161 A HN 0.499 nan 8.150 nan 0.000 0.446 162 Y N -0.366 119.755 120.300 -0.300 0.000 2.181 162 Y HA -0.201 4.348 4.550 -0.003 0.000 0.288 162 Y C 1.693 177.315 175.900 -0.463 0.000 1.146 162 Y CA 1.813 59.653 58.100 -0.434 0.000 1.164 162 Y CB -0.427 37.610 38.460 -0.705 0.000 0.982 162 Y HN 0.268 nan 8.280 nan 0.000 0.515 163 F N -0.396 119.297 119.950 -0.428 0.000 2.502 163 F HA -0.046 4.479 4.527 -0.004 0.000 0.298 163 F C 1.877 177.585 175.800 -0.153 0.000 1.111 163 F CA 0.863 58.558 58.000 -0.509 0.000 1.445 163 F CB -0.440 38.365 39.000 -0.325 0.000 1.081 163 F HN 0.068 nan 8.300 nan 0.000 0.558 164 L N -0.631 120.622 121.223 0.050 0.000 2.567 164 L HA 0.092 4.430 4.340 -0.003 0.000 0.225 164 L C 1.224 178.113 176.870 0.032 0.000 1.119 164 L CA -0.158 54.725 54.840 0.073 0.000 0.871 164 L CB -0.415 41.684 42.059 0.067 0.000 1.036 164 L HN 0.036 nan 8.230 nan 0.000 0.459 165 S N -0.777 114.899 115.700 -0.040 0.000 2.568 165 S HA 0.001 4.469 4.470 -0.003 0.000 0.282 165 S C 0.969 175.570 174.600 0.001 0.000 1.338 165 S CA -0.530 57.644 58.200 -0.044 0.000 1.045 165 S CB 1.208 64.334 63.200 -0.123 0.000 0.873 165 S HN 0.148 nan 8.310 nan 0.000 0.516 166 E N 1.248 121.449 120.200 0.002 0.000 2.153 166 E HA -0.144 4.204 4.350 -0.003 0.000 0.194 166 E C 2.032 178.632 176.600 0.000 0.000 0.988 166 E CA 1.465 57.870 56.400 0.009 0.000 0.811 166 E CB -0.320 29.383 29.700 0.006 0.000 0.746 166 E HN 0.851 nan 8.360 nan 0.000 0.466 167 Q N -0.725 119.069 119.800 -0.010 0.000 2.020 167 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 167 Q C 1.945 177.935 176.000 -0.017 0.000 0.982 167 Q CA 1.377 57.172 55.803 -0.013 0.000 0.838 167 Q CB -0.236 28.496 28.738 -0.011 0.000 0.899 167 Q HN 0.406 nan 8.270 nan 0.000 0.423 168 Y N 1.196 121.390 120.300 -0.177 0.000 2.181 168 Y HA -0.227 4.322 4.550 -0.003 0.000 0.288 168 Y C 2.248 178.117 175.900 -0.051 0.000 1.146 168 Y CA 2.052 60.043 58.100 -0.180 0.000 1.164 168 Y CB -0.072 38.149 38.460 -0.398 0.000 0.982 168 Y HN 0.016 nan 8.280 nan 0.000 0.515 169 K N -0.051 120.360 120.400 0.017 0.000 2.057 169 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 169 K C 2.179 178.747 176.600 -0.054 0.000 1.049 169 K CA 1.287 57.575 56.287 0.001 0.000 0.931 169 K CB -0.376 32.159 32.500 0.058 0.000 0.714 169 K HN 0.368 nan 8.250 nan 0.000 0.440 170 A N 1.178 123.969 122.820 -0.048 0.000 1.930 170 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 170 A C 1.807 179.348 177.584 -0.072 0.000 1.175 170 A CA 1.407 53.417 52.037 -0.045 0.000 0.627 170 A CB -0.336 18.647 19.000 -0.028 0.000 0.815 170 A HN 0.443 nan 8.150 nan 0.000 0.443 171 E N -0.730 119.405 120.200 -0.109 0.000 2.072 171 E HA -0.127 4.221 4.350 -0.003 0.000 0.190 171 E C 1.804 178.319 176.600 -0.142 0.000 0.982 171 E CA 0.893 57.222 56.400 -0.119 0.000 0.803 171 E CB -0.184 29.442 29.700 -0.124 0.000 0.755 171 E HN 0.431 nan 8.360 nan 0.000 0.453 172 L N 0.690 121.775 121.223 -0.231 0.000 2.093 172 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 172 L C 2.465 179.320 176.870 -0.026 0.000 1.085 172 L CA 1.334 56.089 54.840 -0.142 0.000 0.755 172 L CB -0.498 41.427 42.059 -0.223 0.000 0.904 172 L HN 0.005 nan 8.230 nan 0.000 0.435 173 S N -0.558 115.109 115.700 -0.055 0.000 2.368 173 S HA -0.193 4.275 4.470 -0.003 0.000 0.225 173 S C 1.754 176.312 174.600 -0.070 0.000 1.030 173 S CA 1.668 59.836 58.200 -0.053 0.000 0.999 173 S CB -0.420 62.755 63.200 -0.041 0.000 0.844 173 S HN 0.601 nan 8.310 nan 0.000 0.459 174 N N 0.123 118.786 118.700 -0.062 0.000 2.520 174 N HA 0.025 4.763 4.740 -0.003 0.000 0.185 174 N C 1.052 176.521 175.510 -0.069 0.000 1.068 174 N CA 0.817 53.831 53.050 -0.060 0.000 0.911 174 N CB 0.001 38.458 38.487 -0.050 0.000 0.961 174 N HN 0.289 nan 8.380 nan 0.000 0.446 175 S N -0.978 114.685 115.700 -0.062 0.000 2.535 175 S HA 0.197 4.665 4.470 -0.003 0.000 0.214 175 S C 1.270 175.748 174.600 -0.204 0.000 0.980 175 S CA 0.388 58.553 58.200 -0.059 0.000 0.907 175 S CB 1.032 64.269 63.200 0.061 0.000 0.790 175 S HN 0.568 nan 8.310 nan 0.000 0.510 176 G N 0.960 109.602 108.800 -0.264 0.000 2.168 176 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.197 176 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.197 176 G C -0.273 174.207 174.900 -0.699 0.000 0.997 176 G CA -0.703 44.121 45.100 -0.461 0.000 0.658 176 G HN 0.360 nan 8.290 nan 0.000 0.513 177 F N 1.528 121.319 119.950 -0.264 0.000 2.375 177 F HA 0.611 5.136 4.527 -0.003 0.000 0.361 177 F C 0.834 176.517 175.800 -0.195 0.000 1.117 177 F CA -0.824 56.931 58.000 -0.408 0.000 1.037 177 F CB 1.434 40.007 39.000 -0.712 0.000 1.192 177 F HN -0.105 nan 8.300 nan 0.000 0.452 178 R N 4.493 124.995 120.500 0.003 0.000 2.204 178 R HA 0.462 4.800 4.340 -0.003 0.000 0.341 178 R C -0.493 175.869 176.300 0.103 0.000 1.035 178 R CA -0.534 55.523 56.100 -0.073 0.000 0.887 178 R CB 0.929 30.965 30.300 -0.440 0.000 1.114 178 R HN 0.616 nan 8.270 nan 0.000 0.473 179 I N 3.300 123.976 120.570 0.177 0.000 2.598 179 I HA -0.105 4.063 4.170 -0.003 0.000 0.284 179 I C 0.650 176.824 176.117 0.095 0.000 1.140 179 I CA 0.537 61.937 61.300 0.167 0.000 1.420 179 I CB 0.638 38.748 38.000 0.183 0.000 1.387 179 I HN 0.590 nan 8.210 nan 0.000 0.553 180 D N 3.541 123.969 120.400 0.047 0.000 2.422 180 D HA 0.073 4.711 4.640 -0.003 0.000 0.218 180 D C 0.032 176.353 176.300 0.035 0.000 1.047 180 D CA 0.685 54.729 54.000 0.073 0.000 0.885 180 D CB 0.542 41.406 40.800 0.107 0.000 1.035 180 D HN 0.582 nan 8.370 nan 0.000 0.502 181 D N -0.551 119.846 120.400 -0.005 0.000 2.654 181 D HA 0.311 4.949 4.640 -0.003 0.000 0.231 181 D C -1.709 174.587 176.300 -0.006 0.000 1.239 181 D CA -0.591 53.410 54.000 0.000 0.000 0.790 181 D CB 2.248 43.041 40.800 -0.012 0.000 1.480 181 D HN -0.333 nan 8.370 nan 0.000 0.442 182 V N 2.778 122.710 119.914 0.030 0.000 2.525 182 V HA 0.550 4.668 4.120 -0.003 0.000 0.299 182 V C -0.541 175.595 176.094 0.070 0.000 1.034 182 V CA -0.758 61.575 62.300 0.054 0.000 0.863 182 V CB 1.707 33.599 31.823 0.115 0.000 0.999 182 V HN 0.567 nan 8.190 nan 0.000 0.423 183 K N 3.048 123.483 120.400 0.059 0.000 2.427 183 K HA 0.536 4.854 4.320 -0.003 0.000 0.252 183 K C -0.868 175.773 176.600 0.069 0.000 0.931 183 K CA -0.632 55.681 56.287 0.045 0.000 0.793 183 K CB 2.461 34.937 32.500 -0.039 0.000 1.211 183 K HN 0.784 nan 8.250 nan 0.000 0.426 184 E N 5.121 125.355 120.200 0.057 0.000 2.081 184 E HA 0.232 4.580 4.350 -0.003 0.000 0.281 184 E C -0.972 175.572 176.600 -0.092 0.000 0.986 184 E CA -0.488 55.877 56.400 -0.059 0.000 0.796 184 E CB 0.665 30.373 29.700 0.013 0.000 1.085 184 E HN 0.437 nan 8.360 nan 0.000 0.398 185 L N 3.596 124.758 121.223 -0.101 0.000 2.344 185 L HA 0.412 4.750 4.340 -0.003 0.000 0.272 185 L C 0.075 177.053 176.870 0.181 0.000 1.035 185 L CA -0.978 53.851 54.840 -0.019 0.000 0.807 185 L CB 1.246 43.236 42.059 -0.115 0.000 1.237 185 L HN 0.618 nan 8.230 nan 0.000 0.442 186 D N -1.090 119.435 120.400 0.208 0.000 2.487 186 D HA 0.184 4.822 4.640 -0.003 0.000 0.262 186 D C 0.396 176.909 176.300 0.354 0.000 1.130 186 D CA -0.713 53.455 54.000 0.280 0.000 1.038 186 D CB 0.491 41.384 40.800 0.154 0.000 1.142 186 D HN 0.355 nan 8.370 nan 0.000 0.575 187 N N -0.214 118.694 118.700 0.347 0.000 2.104 187 N HA -0.232 4.506 4.740 -0.003 0.000 0.190 187 N C 1.410 176.983 175.510 0.104 0.000 1.024 187 N CA 1.141 54.350 53.050 0.264 0.000 0.853 187 N CB -0.079 38.538 38.487 0.217 0.000 1.008 187 N HN 0.654 nan 8.380 nan 0.000 0.424 188 E N 0.555 120.830 120.200 0.124 0.000 2.086 188 E HA -0.280 4.068 4.350 -0.003 0.000 0.200 188 E C 1.951 178.589 176.600 0.064 0.000 1.012 188 E CA 1.354 57.808 56.400 0.091 0.000 0.812 188 E CB -0.204 29.555 29.700 0.097 0.000 0.743 188 E HN 0.419 nan 8.360 nan 0.000 0.453 189 Y N 0.625 120.920 120.300 -0.008 0.000 2.114 189 Y HA -0.203 4.345 4.550 -0.003 0.000 0.284 189 Y C 2.097 177.982 175.900 -0.024 0.000 1.143 189 Y CA 1.723 59.811 58.100 -0.020 0.000 1.135 189 Y CB -0.383 38.081 38.460 0.008 0.000 0.980 189 Y HN -0.072 nan 8.280 nan 0.000 0.499 190 V N 0.988 120.840 119.914 -0.102 0.000 2.720 190 V HA -0.291 3.827 4.120 -0.003 0.000 0.256 190 V C 2.061 178.039 176.094 -0.194 0.000 1.082 190 V CA 1.998 64.198 62.300 -0.168 0.000 1.101 190 V CB -0.706 30.675 31.823 -0.736 0.000 0.693 190 V HN 0.349 nan 8.190 nan 0.000 0.479 191 K N 0.630 120.892 120.400 -0.230 0.000 2.442 191 K HA -0.232 4.086 4.320 -0.003 0.000 0.198 191 K C 2.227 178.687 176.600 -0.233 0.000 1.044 191 K CA 1.404 57.541 56.287 -0.249 0.000 0.948 191 K CB -0.122 32.342 32.500 -0.061 0.000 0.762 191 K HN 0.796 nan 8.250 nan 0.000 0.472 192 Q N -0.124 119.477 119.800 -0.331 0.000 2.245 192 Q HA -0.043 4.295 4.340 -0.003 0.000 0.201 192 Q C 0.047 175.775 176.000 -0.453 0.000 0.955 192 Q CA 0.506 56.050 55.803 -0.432 0.000 0.870 192 Q CB -0.166 28.178 28.738 -0.655 0.000 0.945 192 Q HN 0.034 nan 8.270 nan 0.000 0.461 193 F N 2.282 122.075 119.950 -0.261 0.000 2.529 193 F HA 0.094 4.619 4.527 -0.004 0.000 0.365 193 F C 0.917 176.622 175.800 -0.157 0.000 1.102 193 F CA -0.363 57.535 58.000 -0.169 0.000 1.271 193 F CB 0.479 39.402 39.000 -0.128 0.000 1.120 193 F HN 0.008 nan 8.300 nan 0.000 0.579 194 N N 0.222 118.967 118.700 0.075 0.000 2.461 194 N HA -0.070 4.667 4.740 -0.003 0.000 0.188 194 N C 0.284 175.818 175.510 0.039 0.000 1.134 194 N CA 0.138 53.207 53.050 0.033 0.000 0.878 194 N CB 0.100 38.614 38.487 0.046 0.000 0.972 194 N HN 0.405 nan 8.380 nan 0.000 0.456 195 S N 0.383 116.129 115.700 0.077 0.000 2.516 195 S HA 0.048 4.516 4.470 -0.003 0.000 0.282 195 S C 1.285 175.877 174.600 -0.013 0.000 1.286 195 S CA -0.535 57.698 58.200 0.056 0.000 1.066 195 S CB 0.208 63.464 63.200 0.093 0.000 0.884 195 S HN 0.074 nan 8.310 nan 0.000 0.491 196 L N 6.238 127.472 121.223 0.018 0.000 2.131 196 L HA -0.026 4.312 4.340 -0.003 0.000 0.210 196 L C 1.891 178.785 176.870 0.040 0.000 1.092 196 L CA 1.600 56.446 54.840 0.010 0.000 0.759 196 L CB -0.803 41.270 42.059 0.023 0.000 0.903 196 L HN 0.905 nan 8.230 nan 0.000 0.435 197 W N -0.040 121.163 121.300 -0.160 0.000 2.381 197 W HA -0.197 4.459 4.660 -0.007 0.000 0.301 197 W C 2.212 178.553 176.519 -0.297 0.000 1.205 197 W CA 1.016 58.244 57.345 -0.196 0.000 1.285 197 W CB 0.086 29.450 29.460 -0.160 0.000 1.133 197 W HN 0.190 nan 8.180 nan 0.000 0.521 198 A N 1.146 123.667 122.820 -0.498 0.000 1.902 198 A HA -0.204 4.114 4.320 -0.003 0.000 0.217 198 A C 1.959 179.115 177.584 -0.714 0.000 1.181 198 A CA 1.823 53.291 52.037 -0.949 0.000 0.623 198 A CB -0.741 17.772 19.000 -0.812 0.000 0.818 198 A HN 0.327 nan 8.150 nan 0.000 0.443 199 K N -0.769 119.326 120.400 -0.508 0.000 2.057 199 K HA -0.147 4.171 4.320 -0.003 0.000 0.206 199 K C 2.368 178.656 176.600 -0.519 0.000 1.050 199 K CA 1.377 57.263 56.287 -0.668 0.000 0.935 199 K CB -0.182 32.037 32.500 -0.468 0.000 0.715 199 K HN 0.523 nan 8.250 nan 0.000 0.439 200 R N 1.465 121.799 120.500 -0.277 0.000 2.073 200 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 200 R C 2.223 178.392 176.300 -0.218 0.000 1.134 200 R CA 1.213 57.233 56.100 -0.133 0.000 0.952 200 R CB -0.308 29.968 30.300 -0.040 0.000 0.850 200 R HN 0.101 nan 8.270 nan 0.000 0.433 201 L N 0.331 121.289 121.223 -0.442 0.000 2.046 201 L HA -0.137 4.201 4.340 -0.003 0.000 0.208 201 L C 2.776 179.577 176.870 -0.115 0.000 1.077 201 L CA 1.424 56.048 54.840 -0.360 0.000 0.747 201 L CB -0.553 41.157 42.059 -0.583 0.000 0.896 201 L HN 0.379 nan 8.230 nan 0.000 0.432 202 A N -0.400 122.252 122.820 -0.281 0.000 1.898 202 A HA -0.146 4.172 4.320 -0.003 0.000 0.216 202 A C 1.827 179.402 177.584 -0.016 0.000 1.181 202 A CA 1.251 53.165 52.037 -0.204 0.000 0.620 202 A CB -0.567 18.137 19.000 -0.492 0.000 0.819 202 A HN 0.333 nan 8.150 nan 0.000 0.442 203 F N 0.319 120.240 119.950 -0.049 0.000 2.811 203 F HA 0.214 4.739 4.527 -0.004 0.000 0.301 203 F C 1.849 177.636 175.800 -0.022 0.000 1.151 203 F CA -0.414 57.566 58.000 -0.032 0.000 1.412 203 F CB -1.097 37.879 39.000 -0.040 0.000 1.113 203 F HN 0.213 nan 8.300 nan 0.000 0.579 204 G N 0.069 108.952 108.800 0.138 0.000 2.928 204 G HA2 0.191 4.149 3.960 -0.003 0.000 0.163 204 G HA3 0.191 4.149 3.960 -0.003 0.000 0.163 204 G C 0.334 175.268 174.900 0.056 0.000 1.573 204 G CA -0.662 44.482 45.100 0.074 0.000 1.084 204 G HN -0.029 nan 8.290 nan 0.000 0.569 205 R N 0.230 120.744 120.500 0.024 0.000 2.679 205 R HA 0.180 4.518 4.340 -0.003 0.000 0.269 205 R C 0.327 176.633 176.300 0.010 0.000 1.076 205 R CA -0.419 55.689 56.100 0.013 0.000 1.160 205 R CB 0.549 30.846 30.300 -0.005 0.000 1.054 205 R HN 0.438 nan 8.270 nan 0.000 0.507 206 K N 2.113 122.520 120.400 0.011 0.000 2.484 206 K HA -0.057 4.260 4.320 -0.003 0.000 0.280 206 K C -0.132 176.442 176.600 -0.043 0.000 1.013 206 K CA 0.618 56.912 56.287 0.010 0.000 1.029 206 K CB 0.541 33.048 32.500 0.012 0.000 0.902 206 K HN 0.503 nan 8.250 nan 0.000 0.481 207 R N 2.093 122.540 120.500 -0.088 0.000 2.774 207 R HA 0.278 4.616 4.340 -0.003 0.000 0.272 207 R C -1.358 174.693 176.300 -0.415 0.000 1.000 207 R CA -0.690 55.244 56.100 -0.277 0.000 0.906 207 R CB 1.987 32.032 30.300 -0.425 0.000 1.227 207 R HN 0.590 nan 8.270 nan 0.000 0.468 208 S N 1.896 117.309 115.700 -0.479 0.000 2.462 208 S HA 0.571 5.038 4.470 -0.003 0.000 0.294 208 S C -1.302 172.816 174.600 -0.804 0.000 1.144 208 S CA -0.367 57.528 58.200 -0.508 0.000 1.088 208 S CB 0.530 63.546 63.200 -0.307 0.000 1.009 208 S HN 0.323 nan 8.310 nan 0.000 0.484 209 F N 2.070 121.751 119.950 -0.448 0.000 2.546 209 F HA 0.661 5.186 4.527 -0.005 0.000 0.320 209 F C -0.567 174.840 175.800 -0.654 0.000 1.076 209 F CA -0.937 56.879 58.000 -0.307 0.000 0.928 209 F CB 1.231 40.222 39.000 -0.015 0.000 1.189 209 F HN 0.394 nan 8.300 nan 0.000 0.465 210 F N 1.226 121.312 119.950 0.226 0.000 2.529 210 F HA 0.562 5.087 4.527 -0.003 0.000 0.320 210 F C -0.240 175.501 175.800 -0.098 0.000 1.118 210 F CA -0.918 57.112 58.000 0.051 0.000 0.915 210 F CB 2.102 41.142 39.000 0.067 0.000 1.161 210 F HN 0.278 nan 8.300 nan 0.000 0.445 211 R N 2.883 123.404 120.500 0.035 0.000 2.388 211 R HA 0.735 5.073 4.340 -0.003 0.000 0.314 211 R C -2.059 174.181 176.300 -0.098 0.000 0.959 211 R CA -0.452 55.613 56.100 -0.058 0.000 0.851 211 R CB 1.400 31.654 30.300 -0.076 0.000 1.168 211 R HN 0.577 nan 8.270 nan 0.000 0.472 212 V N 4.207 124.039 119.914 -0.137 0.000 2.370 212 V HA 0.446 4.564 4.120 -0.003 0.000 0.283 212 V C -0.398 175.532 176.094 -0.274 0.000 1.023 212 V CA -0.394 61.837 62.300 -0.116 0.000 0.857 212 V CB 1.483 33.309 31.823 0.006 0.000 0.985 212 V HN 0.961 nan 8.190 nan 0.000 0.443 213 S N 2.940 118.391 115.700 -0.415 0.000 2.595 213 S HA 1.027 5.495 4.470 -0.003 0.000 0.281 213 S C -0.208 173.855 174.600 -0.894 0.000 1.117 213 S CA -0.116 57.549 58.200 -0.892 0.000 0.873 213 S CB 2.489 65.410 63.200 -0.466 0.000 1.108 213 S HN 1.332 nan 8.310 nan 0.000 0.477 214 G N 0.669 108.642 108.800 -1.378 0.000 2.393 214 G HA2 0.476 4.434 3.960 -0.003 0.000 0.264 214 G HA3 0.476 4.434 3.960 -0.003 0.000 0.264 214 G C -1.685 173.108 174.900 -0.178 0.000 1.221 214 G CA -0.532 44.280 45.100 -0.479 0.000 0.912 214 G HN 1.305 nan 8.290 nan 0.000 0.483 215 H N -0.916 118.276 119.070 0.204 0.000 2.731 215 H HA 0.813 5.367 4.556 -0.003 0.000 0.368 215 H C -0.295 175.225 175.328 0.319 0.000 1.168 215 H CA -0.813 55.400 56.048 0.274 0.000 1.181 215 H CB 1.142 30.994 29.762 0.151 0.000 1.743 215 H HN 0.444 nan 8.280 nan 0.000 0.547 216 V N 0.000 120.031 119.914 0.195 0.000 2.409 216 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 216 V CA 0.000 62.247 62.300 -0.088 0.000 1.235 216 V CB 0.000 31.741 31.823 -0.136 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556