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 2bkb_1_C DATA FIRST_RESID 1 DATA SEQUENCE SFELPALPYA KDALAPHISA ETIEYHYGKH HQTYVTNLNN LIKGTAFEGK DATA SEQUENCE SLEEIIRSSE GGVFNNAAEV WNHTFYWNCL APNAGGEPTG KVAEAIAASF DATA SEQUENCE GSFADFKAQF TDAAIKNFGS GWTWLVKNSD GKLAIVSTSN AGTPLTTDAT DATA SEQUENCE PLLTVDVWEH AYYIDYRNAR PGYLEHFWAL VNWEFVAKNL AA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.483 174.600 -0.195 0.000 1.055 1 S CA 0.000 58.097 58.200 -0.172 0.000 1.107 1 S CB 0.000 63.041 63.200 -0.266 0.000 0.593 2 F N 3.464 123.431 119.950 0.029 0.000 2.429 2 F HA 0.674 5.201 4.527 0.000 0.000 0.348 2 F C 0.880 176.685 175.800 0.008 0.000 1.109 2 F CA -0.017 58.000 58.000 0.029 0.000 1.232 2 F CB 0.601 39.625 39.000 0.040 0.000 1.157 2 F HN 0.357 nan 8.300 nan 0.000 0.564 3 E N 1.626 121.947 120.200 0.202 0.000 2.299 3 E HA 0.402 4.752 4.350 0.000 0.000 0.265 3 E C -1.498 175.122 176.600 0.032 0.000 0.911 3 E CA -1.405 55.043 56.400 0.080 0.000 0.789 3 E CB 2.441 32.166 29.700 0.042 0.000 1.246 3 E HN 0.321 nan 8.360 nan 0.000 0.427 4 L N 3.257 124.442 121.223 -0.064 0.000 2.407 4 L HA 0.258 4.598 4.340 0.000 0.000 0.282 4 L C -2.399 174.422 176.870 -0.083 0.000 1.110 4 L CA -1.290 53.434 54.840 -0.193 0.000 0.863 4 L CB -0.204 41.649 42.059 -0.343 0.000 1.207 4 L HN 0.272 nan 8.230 nan 0.000 0.454 5 P HA 0.180 nan 4.420 nan 0.000 0.268 5 P C -0.700 176.648 177.300 0.079 0.000 1.204 5 P CA -0.163 62.964 63.100 0.044 0.000 0.768 5 P CB 0.590 32.337 31.700 0.079 0.000 0.842 6 A N 3.232 126.066 122.820 0.024 0.000 2.520 6 A HA 0.115 4.435 4.320 0.000 0.000 0.235 6 A C 0.111 177.582 177.584 -0.189 0.000 1.065 6 A CA -0.191 51.826 52.037 -0.034 0.000 0.764 6 A CB -0.351 18.601 19.000 -0.079 0.000 1.002 6 A HN 0.603 nan 8.150 nan 0.000 0.502 7 L N 3.355 124.287 121.223 -0.486 0.000 2.453 7 L HA 0.291 4.631 4.340 0.000 0.000 0.272 7 L C -1.499 174.951 176.870 -0.701 0.000 1.182 7 L CA -0.972 53.359 54.840 -0.848 0.000 0.858 7 L CB 0.460 41.766 42.059 -1.255 0.000 1.120 7 L HN 0.490 nan 8.230 nan 0.000 0.474 8 P HA 0.019 nan 4.420 nan 0.000 0.239 8 P C -1.662 175.350 177.300 -0.481 0.000 1.184 8 P CA 0.866 63.615 63.100 -0.585 0.000 0.760 8 P CB -0.113 31.327 31.700 -0.434 0.000 0.884 9 Y N -4.729 115.457 120.300 -0.191 0.000 2.725 9 Y HA 0.697 5.247 4.550 0.000 0.000 0.333 9 Y C -0.424 175.364 175.900 -0.187 0.000 1.242 9 Y CA -2.499 55.507 58.100 -0.157 0.000 1.059 9 Y CB 0.128 38.511 38.460 -0.127 0.000 1.306 9 Y HN -0.297 nan 8.280 nan 0.000 0.454 10 A N 1.122 123.993 122.820 0.085 0.000 2.483 10 A HA 0.272 4.592 4.320 0.000 0.000 0.238 10 A C 0.759 178.357 177.584 0.023 0.000 1.070 10 A CA -0.335 51.702 52.037 -0.000 0.000 0.770 10 A CB 0.276 19.279 19.000 0.004 0.000 1.008 10 A HN 0.806 nan 8.150 nan 0.000 0.497 11 K N 0.593 120.953 120.400 -0.066 0.000 2.281 11 K HA -0.128 4.192 4.320 0.000 0.000 0.203 11 K C 0.789 177.389 176.600 0.000 0.000 1.046 11 K CA 1.875 58.119 56.287 -0.072 0.000 0.938 11 K CB 0.024 32.469 32.500 -0.093 0.000 0.737 11 K HN 0.848 nan 8.250 nan 0.000 0.458 12 D N -1.785 118.619 120.400 0.006 0.000 2.395 12 D HA 0.135 4.775 4.640 0.000 0.000 0.213 12 D C 1.134 177.434 176.300 -0.000 0.000 1.110 12 D CA 0.201 54.206 54.000 0.009 0.000 0.835 12 D CB -0.003 40.796 40.800 -0.002 0.000 0.965 12 D HN -0.000 nan 8.370 nan 0.000 0.505 13 A N 0.590 123.411 122.820 0.000 0.000 2.070 13 A HA 0.017 4.337 4.320 0.000 0.000 0.220 13 A C 2.051 179.572 177.584 -0.105 0.000 1.159 13 A CA 0.696 52.701 52.037 -0.054 0.000 0.656 13 A CB -0.529 18.435 19.000 -0.061 0.000 0.800 13 A HN 0.351 nan 8.150 nan 0.000 0.453 14 L N -0.915 120.254 121.223 -0.091 0.000 2.592 14 L HA 0.244 4.584 4.340 0.000 0.000 0.227 14 L C 1.277 178.183 176.870 0.060 0.000 1.127 14 L CA -0.101 54.718 54.840 -0.035 0.000 0.884 14 L CB -0.498 41.545 42.059 -0.026 0.000 1.065 14 L HN 0.333 nan 8.230 nan 0.000 0.457 15 A N 1.737 124.563 122.820 0.010 0.000 2.445 15 A HA 0.257 4.577 4.320 0.000 0.000 0.242 15 A C -1.189 176.306 177.584 -0.149 0.000 1.075 15 A CA -0.667 51.347 52.037 -0.038 0.000 0.777 15 A CB -0.222 18.760 19.000 -0.030 0.000 1.013 15 A HN 0.079 nan 8.150 nan 0.000 0.493 16 P HA 0.016 nan 4.420 nan 0.000 0.261 16 P C 0.523 177.707 177.300 -0.194 0.000 1.268 16 P CA 0.393 63.361 63.100 -0.220 0.000 0.833 16 P CB 0.058 31.624 31.700 -0.223 0.000 1.231 17 H N 0.897 120.019 119.070 0.088 0.000 2.353 17 H HA 0.030 4.586 4.556 0.000 0.000 0.298 17 H C 0.988 176.489 175.328 0.289 0.000 1.103 17 H CA 1.051 57.211 56.048 0.188 0.000 1.293 17 H CB -0.012 29.892 29.762 0.236 0.000 1.372 17 H HN 0.242 nan 8.280 nan 0.000 0.501 18 I N 1.616 122.382 120.570 0.327 0.000 2.497 18 I HA 0.052 4.222 4.170 0.000 0.000 0.284 18 I C 0.085 176.329 176.117 0.212 0.000 1.060 18 I CA -0.554 60.959 61.300 0.356 0.000 1.071 18 I CB 1.794 40.051 38.000 0.429 0.000 1.216 18 I HN 0.062 nan 8.210 nan 0.000 0.442 19 S N 4.494 120.288 115.700 0.158 0.000 2.589 19 S HA 0.301 4.771 4.470 0.000 0.000 0.265 19 S C 1.360 176.033 174.600 0.121 0.000 1.342 19 S CA 0.166 58.421 58.200 0.092 0.000 1.005 19 S CB 1.622 64.851 63.200 0.048 0.000 0.909 19 S HN 0.711 nan 8.310 nan 0.000 0.555 20 A N 0.635 123.500 122.820 0.076 0.000 1.972 20 A HA -0.074 4.246 4.320 0.000 0.000 0.219 20 A C 2.154 179.798 177.584 0.100 0.000 1.169 20 A CA 1.609 53.687 52.037 0.068 0.000 0.635 20 A CB -1.094 17.925 19.000 0.031 0.000 0.810 20 A HN 1.019 nan 8.150 nan 0.000 0.446 21 E N -0.708 119.565 120.200 0.121 0.000 2.072 21 E HA -0.148 4.202 4.350 0.000 0.000 0.191 21 E C 1.895 178.677 176.600 0.303 0.000 0.985 21 E CA 1.555 58.068 56.400 0.190 0.000 0.801 21 E CB -0.140 29.670 29.700 0.183 0.000 0.750 21 E HN 0.521 nan 8.360 nan 0.000 0.452 22 T N 1.538 116.257 114.554 0.275 0.000 2.746 22 T HA -0.125 4.225 4.350 0.000 0.000 0.267 22 T C 1.790 176.753 174.700 0.439 0.000 1.039 22 T CA 1.081 63.396 62.100 0.358 0.000 1.142 22 T CB -0.062 69.010 68.868 0.341 0.000 0.866 22 T HN 0.166 nan 8.240 nan 0.000 0.444 23 I N 1.467 122.235 120.570 0.330 0.000 2.226 23 I HA -0.091 4.079 4.170 0.000 0.000 0.245 23 I C 2.550 178.793 176.117 0.211 0.000 1.100 23 I CA 1.259 62.707 61.300 0.247 0.000 1.374 23 I CB -1.191 36.843 38.000 0.057 0.000 1.057 23 I HN 0.233 nan 8.210 nan 0.000 0.413 24 E N 0.308 120.590 120.200 0.136 0.000 2.070 24 E HA -0.237 4.113 4.350 0.000 0.000 0.197 24 E C 2.294 178.888 176.600 -0.010 0.000 1.004 24 E CA 1.670 58.078 56.400 0.013 0.000 0.805 24 E CB -0.383 29.252 29.700 -0.107 0.000 0.744 24 E HN 0.524 nan 8.360 nan 0.000 0.451 25 Y N -0.249 120.162 120.300 0.186 0.000 2.176 25 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 25 Y C 2.533 178.644 175.900 0.351 0.000 1.122 25 Y CA 1.488 59.703 58.100 0.192 0.000 1.128 25 Y CB -0.637 37.931 38.460 0.180 0.000 1.005 25 Y HN 0.282 nan 8.280 nan 0.000 0.509 26 H N -1.916 117.459 119.070 0.509 0.000 2.293 26 H HA -0.266 4.290 4.556 0.000 0.000 0.300 26 H C 2.020 177.697 175.328 0.582 0.000 1.082 26 H CA 1.792 58.161 56.048 0.536 0.000 1.308 26 H CB -0.164 30.014 29.762 0.692 0.000 1.375 26 H HN 0.402 nan 8.280 nan 0.000 0.495 27 Y N 0.102 120.672 120.300 0.450 0.000 2.201 27 Y HA 0.058 4.608 4.550 0.000 0.000 0.292 27 Y C 2.599 178.564 175.900 0.108 0.000 1.119 27 Y CA 1.293 59.530 58.100 0.228 0.000 1.127 27 Y CB -0.523 37.733 38.460 -0.340 0.000 1.019 27 Y HN 0.168 nan 8.280 nan 0.000 0.514 28 G N 0.424 109.308 108.800 0.140 0.000 2.443 28 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 28 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 28 G C 1.498 176.332 174.900 -0.109 0.000 1.131 28 G CA 0.929 46.006 45.100 -0.038 0.000 0.775 28 G HN 0.251 nan 8.290 nan 0.000 0.547 29 K N -0.700 119.666 120.400 -0.057 0.000 2.309 29 K HA 0.183 4.504 4.320 0.000 0.000 0.210 29 K C 2.054 178.531 176.600 -0.204 0.000 1.114 29 K CA 0.179 56.379 56.287 -0.145 0.000 0.912 29 K CB -0.699 31.708 32.500 -0.155 0.000 1.198 29 K HN 0.198 nan 8.250 nan 0.000 0.471 30 H N 0.800 119.804 119.070 -0.111 0.000 2.290 30 H HA -0.117 4.439 4.556 0.000 0.000 0.298 30 H C 2.206 177.371 175.328 -0.272 0.000 1.087 30 H CA 1.857 57.727 56.048 -0.296 0.000 1.291 30 H CB -0.215 29.336 29.762 -0.352 0.000 1.369 30 H HN 0.421 nan 8.280 nan 0.000 0.492 31 H N 0.171 119.202 119.070 -0.065 0.000 2.357 31 H HA -0.154 4.402 4.556 0.000 0.000 0.301 31 H C 2.544 177.812 175.328 -0.100 0.000 1.082 31 H CA 1.177 57.182 56.048 -0.072 0.000 1.342 31 H CB 0.441 30.212 29.762 0.015 0.000 1.389 31 H HN 0.180 nan 8.280 nan 0.000 0.511 32 Q N 0.239 119.966 119.800 -0.122 0.000 2.084 32 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 32 Q C 2.177 178.113 176.000 -0.107 0.000 0.978 32 Q CA 2.345 58.036 55.803 -0.187 0.000 0.844 32 Q CB -0.397 28.211 28.738 -0.216 0.000 0.898 32 Q HN 0.344 nan 8.270 nan 0.000 0.426 33 T N -0.055 114.409 114.554 -0.149 0.000 2.788 33 T HA -0.133 4.217 4.350 0.000 0.000 0.268 33 T C 1.079 175.720 174.700 -0.098 0.000 1.044 33 T CA 1.371 63.370 62.100 -0.169 0.000 1.139 33 T CB -0.410 68.285 68.868 -0.287 0.000 0.867 33 T HN 0.320 nan 8.240 nan 0.000 0.454 34 Y N 1.029 121.310 120.300 -0.030 0.000 2.181 34 Y HA -0.077 4.473 4.550 0.000 0.000 0.288 34 Y C 2.564 178.463 175.900 -0.002 0.000 1.146 34 Y CA -0.048 58.046 58.100 -0.009 0.000 1.164 34 Y CB -1.033 37.427 38.460 0.001 0.000 0.982 34 Y HN 0.010 nan 8.280 nan 0.000 0.515 35 V N -0.785 119.225 119.914 0.160 0.000 2.295 35 V HA -0.320 3.800 4.120 0.000 0.000 0.246 35 V C 2.224 178.366 176.094 0.078 0.000 1.049 35 V CA 2.445 64.797 62.300 0.088 0.000 1.024 35 V CB -1.135 30.698 31.823 0.015 0.000 0.648 35 V HN 0.420 nan 8.190 nan 0.000 0.447 36 T N 0.052 114.629 114.554 0.038 0.000 2.708 36 T HA -0.215 4.135 4.350 0.000 0.000 0.266 36 T C 1.712 176.441 174.700 0.049 0.000 1.037 36 T CA 2.077 64.195 62.100 0.030 0.000 1.146 36 T CB -0.539 68.324 68.868 -0.008 0.000 0.865 36 T HN 0.591 nan 8.240 nan 0.000 0.435 37 N N 0.730 119.460 118.700 0.051 0.000 2.120 37 N HA -0.078 4.662 4.740 0.000 0.000 0.188 37 N C 1.817 177.376 175.510 0.082 0.000 1.024 37 N CA 0.771 53.859 53.050 0.064 0.000 0.852 37 N CB -0.234 38.297 38.487 0.074 0.000 1.003 37 N HN 0.139 nan 8.380 nan 0.000 0.424 38 L N 1.936 123.214 121.223 0.091 0.000 2.017 38 L HA -0.130 4.210 4.340 0.000 0.000 0.208 38 L C 1.611 178.557 176.870 0.127 0.000 1.073 38 L CA 1.712 56.598 54.840 0.078 0.000 0.745 38 L CB -0.697 41.380 42.059 0.031 0.000 0.894 38 L HN 0.128 nan 8.230 nan 0.000 0.432 39 N N 0.281 119.073 118.700 0.153 0.000 2.149 39 N HA -0.182 4.558 4.740 0.000 0.000 0.188 39 N C 1.558 177.136 175.510 0.112 0.000 1.019 39 N CA 1.511 54.657 53.050 0.161 0.000 0.857 39 N CB -0.595 37.970 38.487 0.130 0.000 0.997 39 N HN 0.493 nan 8.380 nan 0.000 0.426 40 N N 0.865 119.617 118.700 0.087 0.000 2.216 40 N HA -0.003 4.737 4.740 0.000 0.000 0.183 40 N C 1.854 177.413 175.510 0.083 0.000 1.017 40 N CA 0.382 53.475 53.050 0.072 0.000 0.861 40 N CB -0.258 38.261 38.487 0.054 0.000 0.986 40 N HN 0.280 nan 8.380 nan 0.000 0.428 41 L N 1.135 122.412 121.223 0.091 0.000 2.291 41 L HA 0.045 4.385 4.340 0.000 0.000 0.214 41 L C 1.962 178.915 176.870 0.138 0.000 1.120 41 L CA 0.621 55.521 54.840 0.099 0.000 0.799 41 L CB -0.251 41.858 42.059 0.082 0.000 0.925 41 L HN 0.193 nan 8.230 nan 0.000 0.446 42 I N -3.650 117.014 120.570 0.156 0.000 3.883 42 I HA 0.092 4.262 4.170 0.000 0.000 0.326 42 I C 0.840 177.066 176.117 0.181 0.000 1.283 42 I CA -0.336 61.101 61.300 0.228 0.000 1.161 42 I CB -0.051 38.109 38.000 0.266 0.000 1.012 42 I HN -0.127 nan 8.210 nan 0.000 0.421 43 K N 2.746 123.222 120.400 0.126 0.000 2.472 43 K HA 0.258 4.579 4.320 0.000 0.000 0.280 43 K C 1.204 177.852 176.600 0.080 0.000 1.028 43 K CA 1.316 57.656 56.287 0.088 0.000 1.045 43 K CB -0.012 32.528 32.500 0.066 0.000 0.902 43 K HN 0.514 nan 8.250 nan 0.000 0.478 44 G N 2.360 111.197 108.800 0.062 0.000 2.212 44 G HA2 -0.326 3.634 3.960 0.000 0.000 0.266 44 G HA3 -0.326 3.634 3.960 0.000 0.000 0.266 44 G C 0.354 175.278 174.900 0.041 0.000 0.978 44 G CA 0.897 46.023 45.100 0.044 0.000 0.632 44 G HN 0.932 nan 8.290 nan 0.000 0.537 45 T N -2.677 111.919 114.554 0.070 0.000 2.862 45 T HA 0.733 5.083 4.350 0.000 0.000 0.276 45 T C 1.597 176.278 174.700 -0.031 0.000 0.974 45 T CA 0.462 62.585 62.100 0.037 0.000 0.966 45 T CB 1.689 70.648 68.868 0.151 0.000 1.072 45 T HN 1.365 nan 8.240 nan 0.000 0.538 46 A N -0.325 122.377 122.820 -0.196 0.000 2.239 46 A HA 0.226 4.546 4.320 0.000 0.000 0.209 46 A C 1.430 178.884 177.584 -0.217 0.000 1.171 46 A CA 0.265 52.161 52.037 -0.233 0.000 0.768 46 A CB -1.120 17.686 19.000 -0.322 0.000 0.790 46 A HN 0.735 nan 8.150 nan 0.000 0.478 47 F N 0.720 120.707 119.950 0.061 0.000 2.710 47 F HA 0.110 4.637 4.527 0.000 0.000 0.298 47 F C 1.080 176.934 175.800 0.091 0.000 1.137 47 F CA -0.182 57.870 58.000 0.086 0.000 1.444 47 F CB -0.133 38.931 39.000 0.106 0.000 1.111 47 F HN 0.226 nan 8.300 nan 0.000 0.580 48 E N -0.001 120.317 120.200 0.197 0.000 2.392 48 E HA 0.293 4.643 4.350 0.000 0.000 0.264 48 E C 1.308 177.948 176.600 0.068 0.000 1.024 48 E CA 0.691 57.157 56.400 0.110 0.000 0.903 48 E CB 0.456 30.192 29.700 0.060 0.000 0.963 48 E HN 0.356 nan 8.360 nan 0.000 0.432 49 G N 2.599 111.411 108.800 0.021 0.000 2.199 49 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 49 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 49 G C 0.173 175.104 174.900 0.053 0.000 0.982 49 G CA 0.027 45.133 45.100 0.011 0.000 0.632 49 G HN 0.336 nan 8.290 nan 0.000 0.529 50 K N 1.386 121.860 120.400 0.122 0.000 2.098 50 K HA 0.599 4.919 4.320 0.000 0.000 0.261 50 K C 0.969 177.718 176.600 0.249 0.000 0.987 50 K CA 0.220 56.613 56.287 0.177 0.000 0.916 50 K CB 1.490 34.134 32.500 0.241 0.000 1.039 50 K HN 0.580 nan 8.250 nan 0.000 0.455 51 S N 1.014 116.849 115.700 0.225 0.000 2.600 51 S HA 0.054 4.524 4.470 0.000 0.000 0.265 51 S C 1.323 176.118 174.600 0.325 0.000 1.325 51 S CA -0.600 57.775 58.200 0.291 0.000 1.002 51 S CB 0.549 63.864 63.200 0.192 0.000 0.921 51 S HN 0.517 nan 8.310 nan 0.000 0.554 52 L N 1.138 122.552 121.223 0.319 0.000 2.042 52 L HA -0.056 4.284 4.340 0.000 0.000 0.210 52 L C 2.296 179.142 176.870 -0.039 0.000 1.076 52 L CA 2.049 56.882 54.840 -0.012 0.000 0.749 52 L CB -1.288 40.719 42.059 -0.086 0.000 0.893 52 L HN 0.827 nan 8.230 nan 0.000 0.432 53 E N -0.150 120.052 120.200 0.003 0.000 2.077 53 E HA -0.200 4.150 4.350 0.000 0.000 0.193 53 E C 2.105 178.661 176.600 -0.073 0.000 0.989 53 E CA 1.518 57.841 56.400 -0.129 0.000 0.800 53 E CB -0.270 29.378 29.700 -0.087 0.000 0.746 53 E HN 0.589 nan 8.360 nan 0.000 0.452 54 E N 0.248 120.463 120.200 0.024 0.000 2.077 54 E HA -0.163 4.187 4.350 0.000 0.000 0.193 54 E C 2.148 178.800 176.600 0.086 0.000 0.989 54 E CA 1.007 57.445 56.400 0.063 0.000 0.800 54 E CB -0.223 29.543 29.700 0.111 0.000 0.746 54 E HN 0.280 nan 8.360 nan 0.000 0.452 55 I N 1.018 121.637 120.570 0.081 0.000 2.179 55 I HA -0.286 3.884 4.170 0.000 0.000 0.242 55 I C 2.428 178.506 176.117 -0.065 0.000 1.088 55 I CA 1.094 62.408 61.300 0.022 0.000 1.357 55 I CB -0.293 37.653 38.000 -0.090 0.000 1.051 55 I HN 0.104 nan 8.210 nan 0.000 0.409 56 I N 0.438 120.931 120.570 -0.127 0.000 2.208 56 I HA -0.281 3.889 4.170 0.000 0.000 0.245 56 I C 2.226 178.379 176.117 0.060 0.000 1.097 56 I CA 1.499 62.710 61.300 -0.148 0.000 1.363 56 I CB -0.311 37.489 38.000 -0.333 0.000 1.051 56 I HN 0.146 nan 8.210 nan 0.000 0.413 57 R N 0.145 120.647 120.500 0.005 0.000 2.320 57 R HA 0.041 4.381 4.340 0.000 0.000 0.211 57 R C 0.979 177.322 176.300 0.071 0.000 0.931 57 R CA 0.777 56.891 56.100 0.024 0.000 1.071 57 R CB 0.090 30.373 30.300 -0.027 0.000 1.025 57 R HN 0.378 nan 8.270 nan 0.000 0.495 58 S N -1.921 113.859 115.700 0.135 0.000 3.053 58 S HA 0.135 4.605 4.470 0.000 0.000 0.255 58 S C 0.003 174.784 174.600 0.301 0.000 0.976 58 S CA -0.639 57.679 58.200 0.197 0.000 1.159 58 S CB 0.469 63.811 63.200 0.238 0.000 1.110 58 S HN 0.090 nan 8.310 nan 0.000 0.633 59 S N 0.848 116.675 115.700 0.212 0.000 2.704 59 S HA 0.876 5.346 4.470 0.000 0.000 0.296 59 S C -0.839 173.845 174.600 0.140 0.000 1.138 59 S CA -0.674 57.634 58.200 0.180 0.000 0.875 59 S CB 2.043 65.150 63.200 -0.155 0.000 1.151 59 S HN 0.637 nan 8.310 nan 0.000 0.500 60 E N -0.567 119.705 120.200 0.120 0.000 2.442 60 E HA 0.662 5.012 4.350 0.000 0.000 0.271 60 E C 0.502 177.170 176.600 0.114 0.000 1.002 60 E CA -1.006 55.414 56.400 0.032 0.000 0.864 60 E CB 0.348 30.035 29.700 -0.022 0.000 1.573 60 E HN 1.439 nan 8.360 nan 0.000 0.456 61 G N -0.228 108.623 108.800 0.085 0.000 2.582 61 G HA2 -0.384 3.576 3.960 0.000 0.000 0.288 61 G HA3 -0.384 3.576 3.960 0.000 0.000 0.288 61 G C 0.900 175.892 174.900 0.153 0.000 1.247 61 G CA 0.834 46.001 45.100 0.111 0.000 0.972 61 G HN 1.115 nan 8.290 nan 0.000 0.557 62 G N -1.092 107.781 108.800 0.123 0.000 2.440 62 G HA2 0.037 3.997 3.960 0.000 0.000 0.218 62 G HA3 0.037 3.997 3.960 0.000 0.000 0.218 62 G C 1.905 176.856 174.900 0.084 0.000 1.154 62 G CA 2.483 47.653 45.100 0.117 0.000 0.767 62 G HN 1.286 nan 8.290 nan 0.000 0.552 63 V N 0.275 120.216 119.914 0.044 0.000 2.343 63 V HA -0.152 3.968 4.120 0.000 0.000 0.247 63 V C 2.306 178.340 176.094 -0.100 0.000 1.051 63 V CA 1.938 64.192 62.300 -0.077 0.000 1.036 63 V CB -0.605 31.074 31.823 -0.240 0.000 0.654 63 V HN 0.409 nan 8.190 nan 0.000 0.451 64 F N 1.681 121.550 119.950 -0.135 0.000 2.102 64 F HA -0.174 4.353 4.527 0.000 0.000 0.298 64 F C 2.385 178.142 175.800 -0.072 0.000 1.105 64 F CA 1.974 59.902 58.000 -0.120 0.000 1.239 64 F CB -0.377 38.577 39.000 -0.076 0.000 0.991 64 F HN 0.170 nan 8.300 nan 0.000 0.474 65 N N 0.956 119.728 118.700 0.120 0.000 2.061 65 N HA -0.228 4.512 4.740 0.000 0.000 0.193 65 N C 1.398 176.837 175.510 -0.119 0.000 1.030 65 N CA 1.998 55.087 53.050 0.065 0.000 0.856 65 N CB -0.915 37.706 38.487 0.225 0.000 1.023 65 N HN 0.452 nan 8.380 nan 0.000 0.424 66 N N 0.504 119.170 118.700 -0.058 0.000 2.171 66 N HA 0.022 4.762 4.740 0.000 0.000 0.184 66 N C 1.772 177.154 175.510 -0.213 0.000 1.021 66 N CA 1.208 54.226 53.050 -0.053 0.000 0.854 66 N CB -0.175 38.357 38.487 0.075 0.000 0.994 66 N HN 0.220 nan 8.380 nan 0.000 0.426 67 A N 0.961 123.613 122.820 -0.281 0.000 1.877 67 A HA -0.020 4.300 4.320 0.000 0.000 0.216 67 A C 2.283 179.635 177.584 -0.386 0.000 1.186 67 A CA 1.815 53.640 52.037 -0.352 0.000 0.620 67 A CB -1.087 17.681 19.000 -0.387 0.000 0.822 67 A HN 0.330 nan 8.150 nan 0.000 0.443 68 A N -0.599 121.871 122.820 -0.584 0.000 1.877 68 A HA -0.153 4.167 4.320 0.000 0.000 0.216 68 A C 1.951 179.323 177.584 -0.353 0.000 1.186 68 A CA 1.679 53.372 52.037 -0.574 0.000 0.620 68 A CB -0.472 17.958 19.000 -0.950 0.000 0.822 68 A HN 0.452 nan 8.150 nan 0.000 0.443 69 E N -0.118 119.824 120.200 -0.430 0.000 2.153 69 E HA -0.105 4.245 4.350 0.000 0.000 0.194 69 E C 2.170 178.611 176.600 -0.266 0.000 0.988 69 E CA 1.153 57.255 56.400 -0.497 0.000 0.811 69 E CB -0.399 28.500 29.700 -1.336 0.000 0.746 69 E HN 0.411 nan 8.360 nan 0.000 0.466 70 V N -0.124 119.675 119.914 -0.192 0.000 2.307 70 V HA -0.217 3.903 4.120 0.000 0.000 0.245 70 V C 2.002 178.168 176.094 0.120 0.000 1.045 70 V CA 1.805 64.144 62.300 0.064 0.000 1.024 70 V CB -0.558 31.270 31.823 0.008 0.000 0.651 70 V HN 0.368 nan 8.190 nan 0.000 0.449 71 W N 1.360 122.574 121.300 -0.143 0.000 2.381 71 W HA -0.146 4.514 4.660 0.000 0.000 0.301 71 W C 2.416 178.870 176.519 -0.109 0.000 1.205 71 W CA 1.734 59.023 57.345 -0.094 0.000 1.285 71 W CB -0.236 29.121 29.460 -0.172 0.000 1.133 71 W HN 0.239 nan 8.180 nan 0.000 0.521 72 N N -0.447 118.261 118.700 0.012 0.000 2.069 72 N HA -0.225 4.515 4.740 0.000 0.000 0.191 72 N C 1.288 176.440 175.510 -0.597 0.000 1.031 72 N CA 2.163 54.937 53.050 -0.459 0.000 0.852 72 N CB -1.110 36.596 38.487 -1.301 0.000 1.018 72 N HN 0.352 nan 8.380 nan 0.000 0.423 73 H N -0.124 118.675 119.070 -0.451 0.000 2.357 73 H HA 0.044 4.600 4.556 0.000 0.000 0.301 73 H C 1.970 177.032 175.328 -0.443 0.000 1.082 73 H CA 1.691 57.408 56.048 -0.552 0.000 1.342 73 H CB -0.374 28.770 29.762 -1.031 0.000 1.389 73 H HN 0.153 nan 8.280 nan 0.000 0.511 74 T N 0.384 114.948 114.554 0.016 0.000 2.746 74 T HA -0.177 4.173 4.350 0.000 0.000 0.267 74 T C 1.736 176.404 174.700 -0.054 0.000 1.039 74 T CA 1.283 63.508 62.100 0.210 0.000 1.142 74 T CB -0.452 68.504 68.868 0.146 0.000 0.866 74 T HN 0.257 nan 8.240 nan 0.000 0.444 75 F N 0.649 120.347 119.950 -0.420 0.000 2.102 75 F HA -0.123 4.404 4.527 0.000 0.000 0.298 75 F C 2.184 177.908 175.800 -0.125 0.000 1.105 75 F CA 1.104 58.887 58.000 -0.363 0.000 1.239 75 F CB -0.378 38.228 39.000 -0.657 0.000 0.991 75 F HN 0.153 nan 8.300 nan 0.000 0.474 76 Y N -0.260 119.936 120.300 -0.174 0.000 2.128 76 Y HA -0.296 4.254 4.550 0.000 0.000 0.284 76 Y C 1.984 177.749 175.900 -0.225 0.000 1.154 76 Y CA 1.907 59.878 58.100 -0.214 0.000 1.149 76 Y CB -1.180 37.081 38.460 -0.331 0.000 0.976 76 Y HN 0.193 nan 8.280 nan 0.000 0.505 77 W N 0.400 121.675 121.300 -0.042 0.000 2.342 77 W HA -0.212 4.448 4.660 0.000 0.000 0.297 77 W C 2.070 178.443 176.519 -0.243 0.000 1.213 77 W CA 1.131 58.395 57.345 -0.136 0.000 1.251 77 W CB -0.619 28.809 29.460 -0.053 0.000 1.136 77 W HN 0.099 nan 8.180 nan 0.000 0.526 78 N N -0.917 117.611 118.700 -0.286 0.000 2.459 78 N HA -0.088 4.652 4.740 0.000 0.000 0.181 78 N C 1.182 176.223 175.510 -0.782 0.000 1.046 78 N CA 1.018 53.614 53.050 -0.756 0.000 0.904 78 N CB -0.338 37.225 38.487 -1.541 0.000 0.964 78 N HN 0.050 nan 8.380 nan 0.000 0.444 79 C N 0.350 119.368 119.300 -0.471 0.000 2.500 79 C HA 0.194 4.654 4.460 0.000 0.000 0.273 79 C C 0.731 175.549 174.990 -0.287 0.000 1.428 79 C CA -0.146 58.737 59.018 -0.225 0.000 1.766 79 C CB -1.265 26.410 27.740 -0.109 0.000 1.817 79 C HN 0.286 nan 8.230 nan 0.000 0.543 80 L N 0.275 121.346 121.223 -0.253 0.000 2.322 80 L HA 0.811 5.151 4.340 0.000 0.000 0.269 80 L C -0.101 176.622 176.870 -0.245 0.000 1.012 80 L CA -0.196 54.480 54.840 -0.274 0.000 0.815 80 L CB 1.209 43.130 42.059 -0.231 0.000 1.295 80 L HN 0.074 nan 8.230 nan 0.000 0.438 81 A N 1.604 124.201 122.820 -0.372 0.000 2.581 81 A HA 0.706 5.026 4.320 0.000 0.000 0.294 81 A C -2.990 174.397 177.584 -0.328 0.000 1.035 81 A CA -0.849 50.948 52.037 -0.400 0.000 0.684 81 A CB 1.397 20.300 19.000 -0.162 0.000 1.282 81 A HN 0.383 nan 8.150 nan 0.000 0.417 82 P HA 0.289 nan 4.420 nan 0.000 0.278 82 P C -0.556 176.694 177.300 -0.084 0.000 1.258 82 P CA 0.008 63.014 63.100 -0.158 0.000 0.811 82 P CB 0.415 32.035 31.700 -0.133 0.000 1.063 83 N N -1.943 116.734 118.700 -0.039 0.000 2.727 83 N HA -0.189 4.551 4.740 0.000 0.000 0.249 83 N C 0.301 175.800 175.510 -0.018 0.000 1.048 83 N CA 1.384 54.425 53.050 -0.016 0.000 0.714 83 N CB -1.770 36.711 38.487 -0.010 0.000 0.959 83 N HN 0.653 nan 8.380 nan 0.000 0.544 84 A N -0.941 121.857 122.820 -0.037 0.000 3.884 84 A HA 0.943 5.263 4.320 0.000 0.000 0.170 84 A C 1.218 178.800 177.584 -0.003 0.000 0.825 84 A CA 0.787 52.808 52.037 -0.027 0.000 0.978 84 A CB 0.052 18.999 19.000 -0.089 0.000 1.566 84 A HN 1.237 nan 8.150 nan 0.000 0.770 85 G N -1.630 107.160 108.800 -0.017 0.000 2.552 85 G HA2 0.382 4.342 3.960 0.000 0.000 0.265 85 G HA3 0.382 4.342 3.960 0.000 0.000 0.265 85 G C 1.586 176.636 174.900 0.250 0.000 1.234 85 G CA 0.998 46.138 45.100 0.067 0.000 0.944 85 G HN 2.949 nan 8.290 nan 0.000 0.568 86 G N -1.140 107.783 108.800 0.204 0.000 2.598 86 G HA2 0.135 4.096 3.960 0.000 0.000 0.244 86 G HA3 0.135 4.096 3.960 0.000 0.000 0.244 86 G C -0.129 174.805 174.900 0.056 0.000 1.302 86 G CA 1.047 46.220 45.100 0.121 0.000 0.903 86 G HN 1.642 nan 8.290 nan 0.000 0.575 87 E N 1.386 121.417 120.200 -0.281 0.000 2.207 87 E HA 0.556 4.906 4.350 0.000 0.000 0.270 87 E C -2.174 173.829 176.600 -0.996 0.000 0.927 87 E CA -1.603 54.252 56.400 -0.909 0.000 0.799 87 E CB 2.301 31.525 29.700 -0.793 0.000 1.172 87 E HN 0.514 nan 8.360 nan 0.000 0.404 88 P HA 0.101 nan 4.420 nan 0.000 0.276 88 P C -0.488 176.451 177.300 -0.602 0.000 1.261 88 P CA -0.214 62.245 63.100 -1.067 0.000 0.800 88 P CB 1.137 32.008 31.700 -1.380 0.000 1.066 89 T N -4.644 109.701 114.554 -0.348 0.000 2.669 89 T HA 0.629 4.979 4.350 0.000 0.000 0.283 89 T C 0.638 175.246 174.700 -0.153 0.000 1.019 89 T CA 0.053 62.017 62.100 -0.226 0.000 1.039 89 T CB 0.775 69.549 68.868 -0.156 0.000 1.374 89 T HN 0.740 nan 8.240 nan 0.000 0.523 90 G N 1.045 109.783 108.800 -0.104 0.000 2.594 90 G HA2 -0.333 3.628 3.960 0.000 0.000 0.297 90 G HA3 -0.333 3.628 3.960 0.000 0.000 0.297 90 G C 0.686 175.548 174.900 -0.063 0.000 1.273 90 G CA 0.842 45.901 45.100 -0.067 0.000 0.974 90 G HN 1.029 nan 8.290 nan 0.000 0.552 91 K N -0.461 119.917 120.400 -0.037 0.000 2.074 91 K HA -0.030 4.290 4.320 0.000 0.000 0.209 91 K C 2.647 179.230 176.600 -0.029 0.000 1.048 91 K CA 1.744 58.017 56.287 -0.024 0.000 0.926 91 K CB -0.424 32.074 32.500 -0.004 0.000 0.713 91 K HN 0.296 nan 8.250 nan 0.000 0.444 92 V N 1.365 121.256 119.914 -0.038 0.000 2.295 92 V HA -0.262 3.858 4.120 0.000 0.000 0.246 92 V C 2.396 178.416 176.094 -0.123 0.000 1.049 92 V CA 2.070 64.341 62.300 -0.047 0.000 1.024 92 V CB -0.738 31.072 31.823 -0.021 0.000 0.648 92 V HN 0.400 nan 8.190 nan 0.000 0.447 93 A N -0.299 122.407 122.820 -0.190 0.000 1.902 93 A HA -0.252 4.068 4.320 0.000 0.000 0.217 93 A C 2.156 179.678 177.584 -0.102 0.000 1.181 93 A CA 1.961 53.867 52.037 -0.218 0.000 0.623 93 A CB -0.474 18.374 19.000 -0.255 0.000 0.818 93 A HN 0.650 nan 8.150 nan 0.000 0.443 94 E N -0.236 119.921 120.200 -0.072 0.000 2.077 94 E HA -0.087 4.263 4.350 0.000 0.000 0.193 94 E C 2.315 178.905 176.600 -0.016 0.000 0.989 94 E CA 0.945 57.322 56.400 -0.037 0.000 0.800 94 E CB -0.295 29.386 29.700 -0.033 0.000 0.746 94 E HN 0.619 nan 8.360 nan 0.000 0.452 95 A N 1.197 124.009 122.820 -0.012 0.000 1.898 95 A HA -0.149 4.171 4.320 0.000 0.000 0.216 95 A C 2.182 179.788 177.584 0.037 0.000 1.181 95 A CA 0.976 53.017 52.037 0.007 0.000 0.620 95 A CB -0.520 18.493 19.000 0.021 0.000 0.819 95 A HN 0.127 nan 8.150 nan 0.000 0.442 96 I N -0.325 120.280 120.570 0.058 0.000 2.226 96 I HA -0.271 3.899 4.170 0.000 0.000 0.245 96 I C 2.980 179.238 176.117 0.235 0.000 1.100 96 I CA 1.022 62.440 61.300 0.196 0.000 1.374 96 I CB -0.329 37.691 38.000 0.033 0.000 1.057 96 I HN 0.367 nan 8.210 nan 0.000 0.413 97 A N 0.695 123.583 122.820 0.113 0.000 1.933 97 A HA -0.181 4.139 4.320 0.000 0.000 0.218 97 A C 2.504 180.126 177.584 0.064 0.000 1.175 97 A CA 1.928 54.024 52.037 0.098 0.000 0.628 97 A CB -0.745 18.281 19.000 0.042 0.000 0.814 97 A HN 0.450 nan 8.150 nan 0.000 0.444 98 A N -0.933 121.899 122.820 0.020 0.000 1.929 98 A HA 0.016 4.336 4.320 0.000 0.000 0.216 98 A C 2.337 179.874 177.584 -0.079 0.000 1.176 98 A CA 1.891 53.915 52.037 -0.021 0.000 0.628 98 A CB -0.548 18.435 19.000 -0.028 0.000 0.816 98 A HN 0.442 nan 8.150 nan 0.000 0.444 99 S N -1.636 113.966 115.700 -0.165 0.000 2.501 99 S HA 0.178 4.648 4.470 0.000 0.000 0.220 99 S C 0.735 174.915 174.600 -0.700 0.000 0.997 99 S CA 0.642 58.559 58.200 -0.473 0.000 0.919 99 S CB -0.194 62.583 63.200 -0.705 0.000 0.778 99 S HN 0.561 nan 8.310 nan 0.000 0.523 100 F N -0.341 119.670 119.950 0.101 0.000 2.817 100 F HA 0.410 4.937 4.527 0.000 0.000 0.333 100 F C 1.757 177.609 175.800 0.087 0.000 1.085 100 F CA 0.151 58.227 58.000 0.126 0.000 1.170 100 F CB 0.384 39.517 39.000 0.220 0.000 1.066 100 F HN 0.224 nan 8.300 nan 0.000 0.564 101 G N 0.692 109.603 108.800 0.186 0.000 2.317 101 G HA2 -0.144 3.816 3.960 0.000 0.000 0.227 101 G HA3 -0.144 3.816 3.960 0.000 0.000 0.227 101 G C 0.274 175.246 174.900 0.119 0.000 1.042 101 G CA 0.218 45.391 45.100 0.122 0.000 0.623 101 G HN 0.946 nan 8.290 nan 0.000 0.509 102 S N -1.824 113.977 115.700 0.169 0.000 2.633 102 S HA 0.540 5.010 4.470 0.000 0.000 0.271 102 S C 0.195 174.910 174.600 0.192 0.000 1.112 102 S CA 0.443 58.728 58.200 0.141 0.000 0.828 102 S CB 0.346 63.597 63.200 0.085 0.000 1.086 102 S HN 1.350 nan 8.310 nan 0.000 0.461 103 F N 2.022 121.980 119.950 0.013 0.000 2.186 103 F HA 0.239 4.766 4.527 0.000 0.000 0.299 103 F C 2.455 178.250 175.800 -0.008 0.000 1.090 103 F CA 2.043 60.040 58.000 -0.004 0.000 1.307 103 F CB -0.883 38.046 39.000 -0.119 0.000 1.019 103 F HN 0.872 nan 8.300 nan 0.000 0.489 104 A N -0.110 122.632 122.820 -0.130 0.000 1.933 104 A HA -0.207 4.113 4.320 0.000 0.000 0.218 104 A C 1.863 179.301 177.584 -0.244 0.000 1.175 104 A CA 2.097 53.977 52.037 -0.262 0.000 0.628 104 A CB -1.159 17.774 19.000 -0.111 0.000 0.814 104 A HN 0.469 nan 8.150 nan 0.000 0.444 105 D N -1.418 118.929 120.400 -0.089 0.000 2.117 105 D HA -0.121 4.519 4.640 0.000 0.000 0.197 105 D C 1.582 177.834 176.300 -0.080 0.000 0.987 105 D CA 1.602 55.587 54.000 -0.025 0.000 0.829 105 D CB -0.216 40.644 40.800 0.099 0.000 0.961 105 D HN 0.504 nan 8.370 nan 0.000 0.460 106 F N 1.815 121.612 119.950 -0.256 0.000 2.102 106 F HA -0.129 4.399 4.527 0.000 0.000 0.298 106 F C 1.805 177.332 175.800 -0.455 0.000 1.105 106 F CA 1.366 59.058 58.000 -0.513 0.000 1.239 106 F CB -0.106 38.559 39.000 -0.558 0.000 0.991 106 F HN -0.239 nan 8.300 nan 0.000 0.474 107 K N 0.338 120.139 120.400 -0.997 0.000 2.063 107 K HA -0.166 4.154 4.320 0.000 0.000 0.208 107 K C 2.341 178.604 176.600 -0.561 0.000 1.048 107 K CA 1.371 56.951 56.287 -1.177 0.000 0.928 107 K CB -0.604 31.064 32.500 -1.387 0.000 0.713 107 K HN 0.402 nan 8.250 nan 0.000 0.442 108 A N 1.287 123.871 122.820 -0.394 0.000 1.898 108 A HA -0.213 4.107 4.320 0.000 0.000 0.216 108 A C 2.039 179.543 177.584 -0.133 0.000 1.181 108 A CA 1.312 53.232 52.037 -0.196 0.000 0.620 108 A CB -0.407 18.508 19.000 -0.142 0.000 0.819 108 A HN 0.300 nan 8.150 nan 0.000 0.442 109 Q N -1.959 117.744 119.800 -0.162 0.000 2.079 109 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 109 Q C 1.910 177.855 176.000 -0.091 0.000 0.974 109 Q CA 1.525 57.276 55.803 -0.085 0.000 0.840 109 Q CB -0.255 28.473 28.738 -0.017 0.000 0.898 109 Q HN 0.738 nan 8.270 nan 0.000 0.430 110 F N 1.086 120.820 119.950 -0.359 0.000 2.113 110 F HA -0.208 4.319 4.527 0.000 0.000 0.297 110 F C 2.261 178.010 175.800 -0.086 0.000 1.103 110 F CA 1.584 59.442 58.000 -0.238 0.000 1.248 110 F CB -0.260 38.505 39.000 -0.391 0.000 0.999 110 F HN -0.058 nan 8.300 nan 0.000 0.475 111 T N -0.371 114.302 114.554 0.198 0.000 2.684 111 T HA -0.268 4.082 4.350 0.000 0.000 0.267 111 T C 1.475 176.148 174.700 -0.045 0.000 1.036 111 T CA 1.919 64.096 62.100 0.129 0.000 1.148 111 T CB -0.548 68.427 68.868 0.177 0.000 0.863 111 T HN 0.339 nan 8.240 nan 0.000 0.436 112 D N 0.858 121.227 120.400 -0.051 0.000 2.117 112 D HA -0.034 4.606 4.640 0.000 0.000 0.197 112 D C 2.222 178.469 176.300 -0.088 0.000 0.987 112 D CA 1.237 55.202 54.000 -0.059 0.000 0.829 112 D CB -0.330 40.447 40.800 -0.038 0.000 0.961 112 D HN 0.345 nan 8.370 nan 0.000 0.460 113 A N 0.346 123.090 122.820 -0.126 0.000 1.902 113 A HA 0.020 4.340 4.320 0.000 0.000 0.217 113 A C 2.338 179.803 177.584 -0.199 0.000 1.181 113 A CA 2.205 54.157 52.037 -0.143 0.000 0.623 113 A CB -1.000 17.904 19.000 -0.161 0.000 0.818 113 A HN 0.322 nan 8.150 nan 0.000 0.443 114 A N -0.090 122.541 122.820 -0.315 0.000 1.898 114 A HA -0.030 4.290 4.320 0.000 0.000 0.216 114 A C 2.104 179.565 177.584 -0.205 0.000 1.181 114 A CA 1.425 53.264 52.037 -0.330 0.000 0.620 114 A CB -0.578 18.147 19.000 -0.458 0.000 0.819 114 A HN 0.482 nan 8.150 nan 0.000 0.442 115 I N -0.679 119.795 120.570 -0.159 0.000 2.286 115 I HA -0.229 3.941 4.170 0.000 0.000 0.248 115 I C 1.880 177.961 176.117 -0.060 0.000 1.115 115 I CA 1.458 62.692 61.300 -0.110 0.000 1.392 115 I CB -0.174 37.779 38.000 -0.079 0.000 1.065 115 I HN 0.247 nan 8.210 nan 0.000 0.418 116 K N 0.371 120.743 120.400 -0.046 0.000 2.404 116 K HA 0.021 4.341 4.320 0.000 0.000 0.194 116 K C 0.473 177.092 176.600 0.031 0.000 1.023 116 K CA -0.145 56.145 56.287 0.005 0.000 1.094 116 K CB -0.151 32.347 32.500 -0.003 0.000 0.841 116 K HN 0.079 nan 8.250 nan 0.000 0.523 117 N N 1.696 120.387 118.700 -0.016 0.000 2.421 117 N HA -0.046 4.694 4.740 0.000 0.000 0.260 117 N C -1.058 174.462 175.510 0.017 0.000 1.173 117 N CA -0.191 52.856 53.050 -0.005 0.000 0.960 117 N CB -0.192 38.255 38.487 -0.067 0.000 1.273 117 N HN -0.038 nan 8.380 nan 0.000 0.497 118 F N 3.531 123.436 119.950 -0.076 0.000 2.578 118 F HA 0.341 4.868 4.527 0.000 0.000 0.381 118 F C 1.444 177.173 175.800 -0.118 0.000 1.069 118 F CA 1.446 59.397 58.000 -0.083 0.000 1.231 118 F CB -0.058 38.904 39.000 -0.063 0.000 1.086 118 F HN 0.713 nan 8.300 nan 0.000 0.564 119 G N 3.472 111.798 108.800 -0.790 0.000 2.542 119 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 119 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 119 G C -0.697 173.887 174.900 -0.527 0.000 1.286 119 G CA -0.436 44.273 45.100 -0.651 0.000 0.904 119 G HN 0.849 nan 8.290 nan 0.000 0.577 120 S N 0.461 115.769 115.700 -0.653 0.000 2.586 120 S HA 0.794 5.264 4.470 0.000 0.000 0.274 120 S C 0.757 174.906 174.600 -0.751 0.000 1.281 120 S CA 0.881 58.461 58.200 -1.034 0.000 1.035 120 S CB 1.169 63.204 63.200 -1.942 0.000 0.962 120 S HN 2.236 nan 8.310 nan 0.000 0.512 121 G N 0.754 109.179 108.800 -0.626 0.000 2.336 121 G HA2 0.446 4.406 3.960 0.000 0.000 0.286 121 G HA3 0.446 4.406 3.960 0.000 0.000 0.286 121 G C -2.614 172.164 174.900 -0.205 0.000 1.269 121 G CA -0.892 44.151 45.100 -0.094 0.000 0.873 121 G HN 0.560 nan 8.290 nan 0.000 0.494 122 W N -0.689 120.631 121.300 0.033 0.000 3.033 122 W HA 0.702 5.362 4.660 0.000 0.000 0.336 122 W C -0.364 176.003 176.519 -0.253 0.000 1.173 122 W CA -0.598 56.621 57.345 -0.210 0.000 1.185 122 W CB 2.364 31.617 29.460 -0.345 0.000 1.425 122 W HN 0.497 nan 8.180 nan 0.000 0.536 123 T N 1.605 115.994 114.554 -0.276 0.000 2.824 123 T HA 0.524 4.875 4.350 0.000 0.000 0.282 123 T C -1.435 173.134 174.700 -0.218 0.000 0.993 123 T CA -0.428 61.527 62.100 -0.242 0.000 0.967 123 T CB 0.722 69.273 68.868 -0.528 0.000 0.960 123 T HN 0.252 nan 8.240 nan 0.000 0.441 124 W N 2.277 123.680 121.300 0.171 0.000 2.882 124 W HA 0.736 5.396 4.660 0.000 0.000 0.345 124 W C -0.934 175.909 176.519 0.540 0.000 1.125 124 W CA -1.108 56.481 57.345 0.406 0.000 1.167 124 W CB 0.900 30.525 29.460 0.276 0.000 1.431 124 W HN 0.401 nan 8.180 nan 0.000 0.543 125 L N 4.026 125.787 121.223 0.897 0.000 2.305 125 L HA 0.818 5.158 4.340 0.000 0.000 0.284 125 L C -0.536 176.672 176.870 0.563 0.000 1.013 125 L CA -0.877 54.416 54.840 0.755 0.000 0.819 125 L CB 0.676 43.164 42.059 0.715 0.000 1.227 125 L HN 0.378 nan 8.230 nan 0.000 0.417 126 V N 2.011 122.188 119.914 0.439 0.000 3.074 126 V HA 0.679 4.799 4.120 0.000 0.000 0.314 126 V C -0.888 175.340 176.094 0.223 0.000 1.117 126 V CA -1.009 61.461 62.300 0.283 0.000 1.014 126 V CB 1.850 33.776 31.823 0.172 0.000 1.057 126 V HN 0.859 nan 8.190 nan 0.000 0.438 127 K N 2.402 122.891 120.400 0.147 0.000 2.339 127 K HA 0.462 4.782 4.320 0.000 0.000 0.264 127 K C -0.509 176.129 176.600 0.062 0.000 0.986 127 K CA -0.604 55.745 56.287 0.104 0.000 0.866 127 K CB 1.018 33.572 32.500 0.089 0.000 1.103 127 K HN 0.892 nan 8.250 nan 0.000 0.441 128 N N 1.091 119.820 118.700 0.049 0.000 2.381 128 N HA 0.020 4.760 4.740 0.000 0.000 0.254 128 N C 0.765 176.283 175.510 0.014 0.000 1.264 128 N CA -0.103 52.962 53.050 0.024 0.000 0.942 128 N CB 1.052 39.551 38.487 0.019 0.000 1.190 128 N HN 0.516 nan 8.380 nan 0.000 0.495 129 S N 0.250 115.953 115.700 0.004 0.000 2.387 129 S HA -0.201 4.269 4.470 0.000 0.000 0.230 129 S C 0.917 175.519 174.600 0.003 0.000 1.035 129 S CA 1.684 59.884 58.200 0.001 0.000 1.014 129 S CB -0.332 62.865 63.200 -0.005 0.000 0.836 129 S HN 0.724 nan 8.310 nan 0.000 0.466 130 D N -0.179 120.222 120.400 0.001 0.000 2.363 130 D HA 0.231 4.871 4.640 0.000 0.000 0.226 130 D C 1.261 177.561 176.300 -0.000 0.000 1.020 130 D CA 0.801 54.800 54.000 -0.001 0.000 0.892 130 D CB -0.547 40.250 40.800 -0.005 0.000 0.900 130 D HN 0.404 nan 8.370 nan 0.000 0.531 131 G N -0.321 108.482 108.800 0.006 0.000 2.213 131 G HA2 -0.291 3.669 3.960 0.000 0.000 0.236 131 G HA3 -0.291 3.669 3.960 0.000 0.000 0.236 131 G C 0.216 175.118 174.900 0.003 0.000 0.991 131 G CA -0.008 45.097 45.100 0.008 0.000 0.629 131 G HN 0.449 nan 8.290 nan 0.000 0.517 132 K N 0.577 120.973 120.400 -0.007 0.000 2.237 132 K HA 0.597 4.917 4.320 0.000 0.000 0.270 132 K C 0.619 177.214 176.600 -0.009 0.000 1.015 132 K CA -0.247 56.022 56.287 -0.032 0.000 0.949 132 K CB 0.904 33.376 32.500 -0.046 0.000 0.976 132 K HN 0.238 nan 8.250 nan 0.000 0.472 133 L N 1.516 122.714 121.223 -0.042 0.000 2.360 133 L HA 0.657 4.997 4.340 0.000 0.000 0.271 133 L C -0.037 176.865 176.870 0.053 0.000 1.057 133 L CA -0.705 54.174 54.840 0.066 0.000 0.803 133 L CB 1.539 43.696 42.059 0.164 0.000 1.207 133 L HN 0.753 nan 8.230 nan 0.000 0.445 134 A N 2.559 125.559 122.820 0.301 0.000 2.606 134 A HA 0.771 5.091 4.320 0.000 0.000 0.293 134 A C -1.232 176.684 177.584 0.554 0.000 1.082 134 A CA -0.508 51.753 52.037 0.373 0.000 0.685 134 A CB 1.494 20.612 19.000 0.198 0.000 1.284 134 A HN 0.584 nan 8.150 nan 0.000 0.408 135 I N 1.519 122.413 120.570 0.540 0.000 2.378 135 I HA 0.546 4.716 4.170 0.000 0.000 0.291 135 I C -0.440 175.854 176.117 0.296 0.000 0.992 135 I CA -0.863 60.714 61.300 0.460 0.000 1.154 135 I CB 1.750 39.986 38.000 0.394 0.000 1.315 135 I HN 0.598 nan 8.210 nan 0.000 0.448 136 V N 1.864 121.957 119.914 0.298 0.000 2.876 136 V HA 0.696 4.816 4.120 0.000 0.000 0.312 136 V C -0.405 175.868 176.094 0.299 0.000 1.085 136 V CA -0.376 62.060 62.300 0.228 0.000 0.945 136 V CB 1.913 33.834 31.823 0.164 0.000 1.017 136 V HN 0.624 nan 8.190 nan 0.000 0.428 137 S N 1.796 117.628 115.700 0.221 0.000 2.532 137 S HA 0.905 5.375 4.470 0.000 0.000 0.301 137 S C -0.070 174.693 174.600 0.271 0.000 1.083 137 S CA -0.254 58.098 58.200 0.253 0.000 1.025 137 S CB 1.936 65.198 63.200 0.103 0.000 1.056 137 S HN 1.318 nan 8.310 nan 0.000 0.494 138 T N -1.201 113.581 114.554 0.380 0.000 2.916 138 T HA 0.716 5.066 4.350 0.000 0.000 0.292 138 T C -0.423 174.454 174.700 0.294 0.000 1.055 138 T CA -0.811 61.490 62.100 0.335 0.000 1.009 138 T CB 1.682 70.816 68.868 0.443 0.000 1.118 138 T HN 0.396 nan 8.240 nan 0.000 0.497 139 S N 1.102 116.933 115.700 0.220 0.000 2.489 139 S HA 0.497 4.967 4.470 0.000 0.000 0.291 139 S C 0.724 175.457 174.600 0.222 0.000 1.151 139 S CA -0.074 58.213 58.200 0.145 0.000 1.082 139 S CB -0.516 62.729 63.200 0.076 0.000 1.019 139 S HN 1.058 nan 8.310 nan 0.000 0.492 140 N N 1.800 120.582 118.700 0.137 0.000 1.629 140 N HA -0.339 4.401 4.740 0.000 0.000 0.153 140 N C 0.958 176.941 175.510 0.789 0.000 0.652 140 N CA 1.387 54.628 53.050 0.319 0.000 1.156 140 N CB -1.528 37.098 38.487 0.232 0.000 1.324 140 N HN 0.789 nan 8.380 nan 0.000 0.449 141 A N 1.056 124.237 122.820 0.602 0.000 2.238 141 A HA 0.382 4.702 4.320 0.000 0.000 0.210 141 A C 1.124 178.909 177.584 0.335 0.000 1.179 141 A CA 0.869 53.171 52.037 0.442 0.000 0.827 141 A CB -0.499 18.649 19.000 0.245 0.000 0.856 141 A HN 0.700 nan 8.150 nan 0.000 0.488 142 G N -0.330 108.720 108.800 0.417 0.000 2.349 142 G HA2 0.348 4.308 3.960 0.000 0.000 0.232 142 G HA3 0.348 4.308 3.960 0.000 0.000 0.232 142 G C 0.007 175.027 174.900 0.200 0.000 1.240 142 G CA 1.117 46.415 45.100 0.329 0.000 0.870 142 G HN 0.534 nan 8.290 nan 0.000 0.528 143 T N 1.961 116.513 114.554 -0.003 0.000 2.932 143 T HA 0.536 4.886 4.350 0.000 0.000 0.318 143 T C -2.137 172.222 174.700 -0.568 0.000 1.265 143 T CA -1.210 60.646 62.100 -0.407 0.000 1.036 143 T CB 2.139 70.737 68.868 -0.450 0.000 1.209 143 T HN 0.143 nan 8.240 nan 0.000 0.484 144 P HA 0.071 nan 4.420 nan 0.000 0.228 144 P C 1.427 178.421 177.300 -0.511 0.000 1.151 144 P CA 0.114 62.824 63.100 -0.649 0.000 0.770 144 P CB 0.119 31.369 31.700 -0.749 0.000 0.786 145 L N 0.031 120.875 121.223 -0.633 0.000 2.265 145 L HA -0.107 4.233 4.340 0.000 0.000 0.215 145 L C 1.807 178.471 176.870 -0.344 0.000 1.117 145 L CA 1.975 56.473 54.840 -0.570 0.000 0.782 145 L CB -1.451 40.086 42.059 -0.870 0.000 0.914 145 L HN 0.076 nan 8.230 nan 0.000 0.441 146 T N -4.911 109.489 114.554 -0.257 0.000 3.148 146 T HA 0.083 4.433 4.350 0.000 0.000 0.253 146 T C 0.817 175.436 174.700 -0.135 0.000 1.134 146 T CA 0.421 62.435 62.100 -0.144 0.000 1.051 146 T CB -0.805 68.019 68.868 -0.075 0.000 0.959 146 T HN 0.464 nan 8.240 nan 0.000 0.525 147 T N -1.914 112.542 114.554 -0.163 0.000 2.762 147 T HA 0.440 4.790 4.350 0.000 0.000 0.272 147 T C 0.022 174.652 174.700 -0.115 0.000 0.982 147 T CA -0.693 61.333 62.100 -0.124 0.000 1.013 147 T CB 1.458 70.253 68.868 -0.121 0.000 1.309 147 T HN -0.179 nan 8.240 nan 0.000 0.572 148 D N 0.506 120.857 120.400 -0.082 0.000 2.347 148 D HA 0.258 4.898 4.640 0.000 0.000 0.213 148 D C 1.010 177.273 176.300 -0.063 0.000 0.985 148 D CA 0.324 54.286 54.000 -0.064 0.000 0.879 148 D CB -0.331 40.444 40.800 -0.041 0.000 0.919 148 D HN 0.799 nan 8.370 nan 0.000 0.526 149 A N 0.549 123.323 122.820 -0.077 0.000 2.477 149 A HA 0.301 4.621 4.320 0.000 0.000 0.246 149 A C 0.416 177.952 177.584 -0.080 0.000 1.078 149 A CA 0.096 52.097 52.037 -0.060 0.000 0.770 149 A CB 0.299 19.264 19.000 -0.060 0.000 1.011 149 A HN -0.047 nan 8.150 nan 0.000 0.494 150 T N 5.803 120.344 114.554 -0.021 0.000 2.733 150 T HA 0.463 4.813 4.350 0.000 0.000 0.294 150 T C -2.474 172.256 174.700 0.050 0.000 0.956 150 T CA -0.799 61.300 62.100 -0.000 0.000 0.987 150 T CB 0.897 69.789 68.868 0.041 0.000 0.920 150 T HN 0.567 nan 8.240 nan 0.000 0.470 151 P HA 0.193 nan 4.420 nan 0.000 0.271 151 P C 0.013 177.541 177.300 0.380 0.000 1.220 151 P CA -0.159 63.020 63.100 0.131 0.000 0.768 151 P CB 1.142 32.752 31.700 -0.150 0.000 0.848 152 L N 2.464 123.991 121.223 0.508 0.000 2.624 152 L HA 0.402 4.742 4.340 0.000 0.000 0.222 152 L C 0.992 178.170 176.870 0.514 0.000 1.046 152 L CA 0.250 55.354 54.840 0.440 0.000 0.872 152 L CB 0.342 42.585 42.059 0.308 0.000 1.190 152 L HN 0.314 nan 8.230 nan 0.000 0.487 153 L N -0.818 120.810 121.223 0.675 0.000 2.506 153 L HA 0.593 4.933 4.340 0.000 0.000 0.257 153 L C -1.458 175.860 176.870 0.746 0.000 0.964 153 L CA -0.076 55.111 54.840 0.579 0.000 0.836 153 L CB 2.688 44.929 42.059 0.303 0.000 1.384 153 L HN -0.187 nan 8.230 nan 0.000 0.410 154 T N 2.010 116.929 114.554 0.608 0.000 2.868 154 T HA 0.605 4.955 4.350 0.000 0.000 0.306 154 T C -2.048 172.833 174.700 0.302 0.000 1.224 154 T CA -0.328 61.953 62.100 0.302 0.000 1.012 154 T CB 1.987 70.699 68.868 -0.261 0.000 1.221 154 T HN 0.526 nan 8.240 nan 0.000 0.499 155 V N 2.962 122.886 119.914 0.018 0.000 2.638 155 V HA 0.566 4.686 4.120 0.000 0.000 0.306 155 V C -1.219 174.664 176.094 -0.350 0.000 1.052 155 V CA -0.759 61.402 62.300 -0.230 0.000 0.885 155 V CB 1.906 33.204 31.823 -0.875 0.000 0.999 155 V HN 0.986 nan 8.190 nan 0.000 0.424 156 D N 4.272 124.292 120.400 -0.634 0.000 2.317 156 D HA 0.253 4.893 4.640 0.000 0.000 0.252 156 D C 0.646 176.592 176.300 -0.591 0.000 1.174 156 D CA 0.213 53.424 54.000 -1.315 0.000 0.866 156 D CB 1.850 41.536 40.800 -1.856 0.000 1.127 156 D HN 0.555 nan 8.370 nan 0.000 0.467 157 V N 1.383 120.977 119.914 -0.532 0.000 3.319 157 V HA 0.378 4.498 4.120 0.000 0.000 0.317 157 V C 0.298 176.274 176.094 -0.196 0.000 1.411 157 V CA -0.959 61.219 62.300 -0.204 0.000 1.112 157 V CB -1.133 30.574 31.823 -0.194 0.000 1.031 157 V HN 0.280 nan 8.190 nan 0.000 0.448 158 W N 1.776 122.658 121.300 -0.696 0.000 2.193 158 W HA 0.302 4.962 4.660 0.000 0.000 0.338 158 W C 1.589 177.608 176.519 -0.833 0.000 1.310 158 W CA 0.195 57.081 57.345 -0.764 0.000 1.243 158 W CB 0.411 29.193 29.460 -1.130 0.000 1.165 158 W HN 0.246 nan 8.180 nan 0.000 0.566 159 E N 0.642 120.505 120.200 -0.562 0.000 2.209 159 E HA -0.279 4.071 4.350 0.000 0.000 0.196 159 E C 1.943 178.062 176.600 -0.803 0.000 0.993 159 E CA 1.538 57.423 56.400 -0.859 0.000 0.819 159 E CB -0.262 29.076 29.700 -0.603 0.000 0.745 159 E HN 0.650 nan 8.360 nan 0.000 0.477 160 H N -0.596 118.195 119.070 -0.465 0.000 2.518 160 H HA 0.120 4.676 4.556 0.000 0.000 0.289 160 H C 1.830 176.809 175.328 -0.581 0.000 1.051 160 H CA 0.783 56.541 56.048 -0.484 0.000 1.280 160 H CB -0.022 29.344 29.762 -0.660 0.000 1.380 160 H HN 0.113 nan 8.280 nan 0.000 0.566 161 A N 1.093 123.526 122.820 -0.645 0.000 2.066 161 A HA -0.092 4.228 4.320 0.000 0.000 0.218 161 A C 1.526 178.955 177.584 -0.258 0.000 1.157 161 A CA 1.103 52.897 52.037 -0.404 0.000 0.670 161 A CB -0.602 18.185 19.000 -0.354 0.000 0.804 161 A HN 0.770 nan 8.150 nan 0.000 0.453 162 Y N -7.572 112.487 120.300 -0.401 0.000 2.648 162 Y HA 0.372 4.922 4.550 0.000 0.000 0.270 162 Y C 1.470 177.365 175.900 -0.008 0.000 1.043 162 Y CA -0.615 57.310 58.100 -0.291 0.000 1.238 162 Y CB -0.235 37.744 38.460 -0.802 0.000 1.385 162 Y HN 0.003 nan 8.280 nan 0.000 0.569 163 Y N 1.799 121.840 120.300 -0.432 0.000 2.256 163 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 163 Y C 2.065 177.919 175.900 -0.076 0.000 1.155 163 Y CA 2.055 60.016 58.100 -0.232 0.000 1.203 163 Y CB -0.170 38.095 38.460 -0.326 0.000 0.980 163 Y HN 0.237 nan 8.280 nan 0.000 0.530 164 I N -0.405 120.167 120.570 0.004 0.000 2.286 164 I HA -0.296 3.874 4.170 0.000 0.000 0.248 164 I C 1.419 177.478 176.117 -0.097 0.000 1.115 164 I CA 1.652 62.935 61.300 -0.027 0.000 1.392 164 I CB -0.252 37.762 38.000 0.023 0.000 1.065 164 I HN 0.191 nan 8.210 nan 0.000 0.418 165 D N -0.912 119.426 120.400 -0.104 0.000 2.355 165 D HA -0.017 4.623 4.640 0.000 0.000 0.206 165 D C 1.083 176.964 176.300 -0.699 0.000 1.010 165 D CA 1.033 54.810 54.000 -0.373 0.000 0.875 165 D CB 0.357 40.921 40.800 -0.392 0.000 0.966 165 D HN 0.398 nan 8.370 nan 0.000 0.512 166 Y N -0.214 120.064 120.300 -0.036 0.000 2.610 166 Y HA 0.220 4.770 4.550 0.000 0.000 0.254 166 Y C 1.086 176.892 175.900 -0.156 0.000 1.110 166 Y CA -0.566 57.517 58.100 -0.028 0.000 1.238 166 Y CB 0.722 39.236 38.460 0.090 0.000 1.322 166 Y HN -0.333 nan 8.280 nan 0.000 0.547 167 R N 0.628 120.917 120.500 -0.351 0.000 3.853 167 R HA -0.358 3.982 4.340 0.000 0.000 0.440 167 R C 1.231 177.214 176.300 -0.529 0.000 0.241 167 R CA 1.884 57.385 56.100 -0.998 0.000 1.395 167 R CB -1.646 28.339 30.300 -0.526 0.000 0.984 167 R HN 0.653 nan 8.270 nan 0.000 0.570 168 N N 0.873 119.478 118.700 -0.159 0.000 2.453 168 N HA 0.063 4.803 4.740 0.000 0.000 0.183 168 N C 0.738 176.338 175.510 0.149 0.000 1.041 168 N CA 1.104 54.248 53.050 0.157 0.000 0.900 168 N CB 0.000 38.567 38.487 0.132 0.000 0.961 168 N HN 0.603 nan 8.380 nan 0.000 0.443 169 A N 1.096 123.978 122.820 0.104 0.000 3.048 169 A HA 0.121 4.441 4.320 0.000 0.000 0.264 169 A C 1.547 179.104 177.584 -0.044 0.000 1.796 169 A CA -0.485 51.595 52.037 0.071 0.000 1.445 169 A CB -0.757 18.316 19.000 0.122 0.000 1.074 169 A HN 0.412 nan 8.150 nan 0.000 0.621 170 R N 1.096 121.481 120.500 -0.192 0.000 2.105 170 R HA -0.129 4.211 4.340 0.000 0.000 0.239 170 R C -1.100 175.002 176.300 -0.330 0.000 1.135 170 R CA 1.995 57.736 56.100 -0.598 0.000 0.967 170 R CB -0.753 29.227 30.300 -0.533 0.000 0.861 170 R HN 0.444 nan 8.270 nan 0.000 0.442 171 P HA -0.041 nan 4.420 nan 0.000 0.220 171 P C 0.925 178.170 177.300 -0.091 0.000 1.148 171 P CA 1.637 64.673 63.100 -0.107 0.000 0.803 171 P CB -0.208 31.465 31.700 -0.045 0.000 0.782 172 G N -0.919 107.836 108.800 -0.074 0.000 2.402 172 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 172 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 172 G C 1.546 176.269 174.900 -0.295 0.000 1.162 172 G CA 0.473 45.571 45.100 -0.003 0.000 0.777 172 G HN 0.221 nan 8.290 nan 0.000 0.539 173 Y N 0.933 120.696 120.300 -0.895 0.000 2.181 173 Y HA -0.054 4.496 4.550 0.000 0.000 0.288 173 Y C 2.408 178.068 175.900 -0.400 0.000 1.146 173 Y CA 0.938 58.405 58.100 -1.055 0.000 1.164 173 Y CB -0.276 37.681 38.460 -0.840 0.000 0.982 173 Y HN 0.055 nan 8.280 nan 0.000 0.515 174 L N 0.765 121.707 121.223 -0.468 0.000 2.083 174 L HA -0.188 4.152 4.340 0.000 0.000 0.209 174 L C 2.271 179.034 176.870 -0.179 0.000 1.083 174 L CA 1.991 56.564 54.840 -0.444 0.000 0.752 174 L CB -1.158 40.748 42.059 -0.255 0.000 0.899 174 L HN 0.428 nan 8.230 nan 0.000 0.433 175 E N -1.187 118.995 120.200 -0.030 0.000 2.085 175 E HA -0.232 4.118 4.350 0.000 0.000 0.194 175 E C 2.002 178.601 176.600 -0.001 0.000 0.994 175 E CA 0.993 57.446 56.400 0.087 0.000 0.801 175 E CB -0.062 29.631 29.700 -0.012 0.000 0.743 175 E HN 0.588 nan 8.360 nan 0.000 0.453 176 H N -0.821 118.258 119.070 0.014 0.000 2.462 176 H HA -0.078 4.478 4.556 0.000 0.000 0.292 176 H C 1.946 177.210 175.328 -0.105 0.000 1.049 176 H CA 0.815 56.896 56.048 0.055 0.000 1.334 176 H CB -0.112 29.825 29.762 0.291 0.000 1.404 176 H HN 0.189 nan 8.280 nan 0.000 0.544 177 F N 0.638 120.390 119.950 -0.329 0.000 2.161 177 F HA -0.239 4.288 4.527 0.000 0.000 0.300 177 F C 1.754 177.266 175.800 -0.479 0.000 1.089 177 F CA 1.284 58.964 58.000 -0.533 0.000 1.282 177 F CB -0.610 37.852 39.000 -0.896 0.000 1.010 177 F HN 0.032 nan 8.300 nan 0.000 0.485 178 W N 0.161 121.336 121.300 -0.207 0.000 2.392 178 W HA -0.041 4.619 4.660 0.000 0.000 0.279 178 W C 2.456 178.823 176.519 -0.252 0.000 1.225 178 W CA 0.919 58.120 57.345 -0.239 0.000 1.233 178 W CB -0.660 28.774 29.460 -0.042 0.000 1.122 178 W HN 0.090 nan 8.180 nan 0.000 0.561 179 A N -0.381 122.354 122.820 -0.142 0.000 2.206 179 A HA 0.062 4.382 4.320 0.000 0.000 0.211 179 A C 1.685 179.079 177.584 -0.316 0.000 1.158 179 A CA 0.786 52.661 52.037 -0.269 0.000 0.761 179 A CB -0.459 18.168 19.000 -0.622 0.000 0.801 179 A HN 0.368 nan 8.150 nan 0.000 0.473 180 L N -0.775 120.224 121.223 -0.372 0.000 2.701 180 L HA 0.145 4.485 4.340 0.000 0.000 0.238 180 L C 0.043 176.637 176.870 -0.460 0.000 1.106 180 L CA -0.223 54.402 54.840 -0.359 0.000 0.898 180 L CB 0.346 42.221 42.059 -0.306 0.000 1.188 180 L HN -0.005 nan 8.230 nan 0.000 0.508 181 V N 1.842 121.377 119.914 -0.631 0.000 2.584 181 V HA -0.182 3.938 4.120 0.000 0.000 0.303 181 V C 0.647 176.359 176.094 -0.635 0.000 1.035 181 V CA 0.543 62.356 62.300 -0.812 0.000 1.172 181 V CB 0.126 31.297 31.823 -1.086 0.000 0.896 181 V HN 0.393 nan 8.190 nan 0.000 0.486 182 N N 4.040 122.435 118.700 -0.507 0.000 2.719 182 N HA 0.121 4.861 4.740 0.000 0.000 0.243 182 N C 0.560 175.946 175.510 -0.206 0.000 1.104 182 N CA -0.527 52.370 53.050 -0.254 0.000 0.981 182 N CB 0.227 38.633 38.487 -0.136 0.000 1.290 182 N HN 0.761 nan 8.380 nan 0.000 0.513 183 W N 1.543 122.841 121.300 -0.004 0.000 2.468 183 W HA -0.069 4.591 4.660 0.000 0.000 0.262 183 W C 1.743 178.271 176.519 0.014 0.000 1.241 183 W CA 0.085 57.429 57.345 -0.002 0.000 1.232 183 W CB 0.227 29.659 29.460 -0.047 0.000 1.124 183 W HN 0.587 nan 8.180 nan 0.000 0.597 184 E N -0.538 119.780 120.200 0.196 0.000 2.106 184 E HA -0.205 4.145 4.350 0.000 0.000 0.192 184 E C 1.844 178.545 176.600 0.168 0.000 0.984 184 E CA 1.062 57.554 56.400 0.153 0.000 0.806 184 E CB -0.483 29.286 29.700 0.115 0.000 0.750 184 E HN 0.273 nan 8.360 nan 0.000 0.458 185 F N 1.394 121.337 119.950 -0.012 0.000 2.146 185 F HA -0.157 4.370 4.527 0.000 0.000 0.298 185 F C 2.057 177.856 175.800 -0.002 0.000 1.096 185 F CA 0.839 58.812 58.000 -0.044 0.000 1.275 185 F CB -0.373 38.542 39.000 -0.142 0.000 1.008 185 F HN -0.230 nan 8.300 nan 0.000 0.480 186 V N 0.808 120.694 119.914 -0.047 0.000 2.332 186 V HA -0.326 3.794 4.120 0.000 0.000 0.248 186 V C 2.802 178.904 176.094 0.014 0.000 1.055 186 V CA 1.863 64.138 62.300 -0.042 0.000 1.038 186 V CB -1.788 30.143 31.823 0.180 0.000 0.651 186 V HN 0.468 nan 8.190 nan 0.000 0.450 187 A N -0.170 122.700 122.820 0.083 0.000 1.902 187 A HA -0.283 4.037 4.320 0.000 0.000 0.217 187 A C 2.361 179.957 177.584 0.020 0.000 1.181 187 A CA 2.259 54.336 52.037 0.066 0.000 0.623 187 A CB -0.511 18.537 19.000 0.080 0.000 0.818 187 A HN 0.549 nan 8.150 nan 0.000 0.443 188 K N -0.079 120.317 120.400 -0.007 0.000 2.057 188 K HA -0.179 4.141 4.320 0.000 0.000 0.207 188 K C 1.769 178.340 176.600 -0.048 0.000 1.049 188 K CA 1.755 58.036 56.287 -0.010 0.000 0.931 188 K CB -0.331 32.183 32.500 0.024 0.000 0.714 188 K HN 0.671 nan 8.250 nan 0.000 0.440 189 N N 0.430 119.037 118.700 -0.156 0.000 2.166 189 N HA -0.174 4.566 4.740 0.000 0.000 0.186 189 N C 1.731 177.249 175.510 0.014 0.000 1.019 189 N CA 0.907 53.901 53.050 -0.093 0.000 0.856 189 N CB -0.069 38.326 38.487 -0.153 0.000 0.993 189 N HN 0.088 nan 8.380 nan 0.000 0.426 190 L N 0.849 122.085 121.223 0.022 0.000 2.156 190 L HA 0.067 4.407 4.340 0.000 0.000 0.208 190 L C 2.004 178.897 176.870 0.039 0.000 1.095 190 L CA 1.147 56.016 54.840 0.049 0.000 0.770 190 L CB -0.384 41.711 42.059 0.059 0.000 0.914 190 L HN 0.060 nan 8.230 nan 0.000 0.439 191 A N -0.421 122.417 122.820 0.031 0.000 2.067 191 A HA 0.389 4.709 4.320 0.000 0.000 0.217 191 A C 1.600 179.205 177.584 0.034 0.000 1.156 191 A CA 0.580 52.635 52.037 0.030 0.000 0.683 191 A CB -0.914 18.103 19.000 0.029 0.000 0.808 191 A HN 0.484 nan 8.150 nan 0.000 0.455 192 A N 0.000 122.843 122.820 0.039 0.000 2.254 192 A HA 0.000 4.320 4.320 0.000 0.000 0.244 192 A CA 0.000 52.065 52.037 0.047 0.000 0.836 192 A CB 0.000 19.037 19.000 0.062 0.000 0.831 192 A HN 0.000 nan 8.150 nan 0.000 0.486