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 2zdc_1_A DATA FIRST_RESID 10 DATA SEQUENCE ILSHQSIKNL LGKVILNYSE ENVRENGYDL RIcGDKYYEL VQGAELPEKK DATA SEQUENCE ATLREIEFKE RAILSANHTY LFEScEEFNM PADLAVLITL KSTLARNGFL DATA SEQUENCE APPTVIDAGY KGKVNVAITA VYNSSLKKGM ATHHLIFLKL DKP 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 10 I HA 0.000 nan 4.170 nan 0.000 0.288 10 I C 0.000 176.164 176.117 0.079 0.000 1.063 10 I CA 0.000 61.340 61.300 0.067 0.000 1.566 10 I CB 0.000 38.028 38.000 0.047 0.000 1.214 11 L N 4.092 125.385 121.223 0.117 0.000 2.380 11 L HA 0.524 4.864 4.340 -0.000 0.000 0.273 11 L C 0.793 177.715 176.870 0.088 0.000 1.138 11 L CA -0.248 54.639 54.840 0.079 0.000 0.832 11 L CB 1.069 43.145 42.059 0.029 0.000 1.124 11 L HN 0.835 nan 8.230 nan 0.000 0.454 12 S N 0.784 116.524 115.700 0.066 0.000 2.655 12 S HA 0.068 4.537 4.470 -0.000 0.000 0.265 12 S C 1.182 175.850 174.600 0.115 0.000 1.240 12 S CA -0.517 57.740 58.200 0.095 0.000 0.986 12 S CB 0.829 64.079 63.200 0.083 0.000 0.985 12 S HN 0.727 nan 8.310 nan 0.000 0.562 13 H N 0.834 119.935 119.070 0.052 0.000 2.321 13 H HA -0.205 4.352 4.556 0.001 0.000 0.295 13 H C 2.100 177.440 175.328 0.019 0.000 1.102 13 H CA 2.910 58.990 56.048 0.053 0.000 1.266 13 H CB -0.551 29.243 29.762 0.053 0.000 1.363 13 H HN 0.835 nan 8.280 nan 0.000 0.492 14 Q N 0.763 120.724 119.800 0.267 0.000 2.045 14 Q HA -0.120 4.220 4.340 -0.000 0.000 0.206 14 Q C 2.541 178.561 176.000 0.033 0.000 0.991 14 Q CA 2.764 58.662 55.803 0.159 0.000 0.851 14 Q CB -0.630 28.162 28.738 0.090 0.000 0.911 14 Q HN 0.369 nan 8.270 nan 0.000 0.418 15 S N 0.048 115.748 115.700 -0.001 0.000 2.382 15 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 15 S C 1.891 176.399 174.600 -0.154 0.000 1.027 15 S CA 1.374 59.535 58.200 -0.064 0.000 0.991 15 S CB -0.357 62.812 63.200 -0.052 0.000 0.823 15 S HN 0.454 nan 8.310 nan 0.000 0.469 16 I N 1.264 121.724 120.570 -0.182 0.000 2.439 16 I HA -0.132 4.038 4.170 -0.000 0.000 0.251 16 I C 2.473 178.429 176.117 -0.269 0.000 1.139 16 I CA 0.947 62.060 61.300 -0.311 0.000 1.438 16 I CB -0.250 37.617 38.000 -0.222 0.000 1.085 16 I HN 0.220 nan 8.210 nan 0.000 0.427 17 K N 1.263 121.545 120.400 -0.198 0.000 2.063 17 K HA -0.182 4.138 4.320 -0.000 0.000 0.208 17 K C 1.643 178.134 176.600 -0.183 0.000 1.048 17 K CA 1.478 57.662 56.287 -0.171 0.000 0.928 17 K CB -0.017 32.449 32.500 -0.057 0.000 0.713 17 K HN 0.289 nan 8.250 nan 0.000 0.442 18 N N 0.717 119.328 118.700 -0.149 0.000 2.571 18 N HA -0.099 4.641 4.740 -0.000 0.000 0.189 18 N C 1.085 176.486 175.510 -0.181 0.000 1.154 18 N CA 0.537 53.505 53.050 -0.138 0.000 0.907 18 N CB 0.156 38.586 38.487 -0.096 0.000 0.977 18 N HN 0.141 nan 8.380 nan 0.000 0.449 19 L N 0.544 121.617 121.223 -0.250 0.000 2.375 19 L HA 0.200 4.540 4.340 -0.000 0.000 0.215 19 L C 0.586 177.265 176.870 -0.319 0.000 1.108 19 L CA 0.364 55.039 54.840 -0.275 0.000 0.830 19 L CB -0.227 41.605 42.059 -0.378 0.000 0.959 19 L HN 0.049 nan 8.230 nan 0.000 0.457 20 L N -0.349 120.609 121.223 -0.442 0.000 2.499 20 L HA 0.272 4.611 4.340 -0.000 0.000 0.273 20 L C 1.531 178.103 176.870 -0.498 0.000 1.195 20 L CA 0.645 55.029 54.840 -0.759 0.000 0.882 20 L CB -0.294 41.031 42.059 -1.222 0.000 1.133 20 L HN 0.440 nan 8.230 nan 0.000 0.483 21 G N 2.015 110.638 108.800 -0.294 0.000 2.225 21 G HA2 -0.324 3.635 3.960 -0.000 0.000 0.254 21 G HA3 -0.324 3.635 3.960 -0.000 0.000 0.254 21 G C 0.881 175.760 174.900 -0.036 0.000 0.988 21 G CA 0.699 45.803 45.100 0.006 0.000 0.625 21 G HN 0.717 nan 8.290 nan 0.000 0.527 22 K N -0.782 119.562 120.400 -0.093 0.000 2.363 22 K HA 0.481 4.801 4.320 -0.000 0.000 0.215 22 K C 2.211 178.780 176.600 -0.052 0.000 1.179 22 K CA 0.783 57.032 56.287 -0.063 0.000 0.856 22 K CB 0.116 32.572 32.500 -0.072 0.000 1.371 22 K HN 0.170 nan 8.250 nan 0.000 0.455 23 V N 1.530 121.401 119.914 -0.072 0.000 2.825 23 V HA 0.188 4.308 4.120 -0.000 0.000 0.246 23 V C 0.825 176.919 176.094 0.001 0.000 1.068 23 V CA 0.609 62.906 62.300 -0.005 0.000 1.088 23 V CB 0.299 32.120 31.823 -0.002 0.000 0.733 23 V HN 0.225 nan 8.190 nan 0.000 0.468 24 I N 1.531 122.019 120.570 -0.136 0.000 2.405 24 I HA 0.351 4.521 4.170 -0.000 0.000 0.280 24 I C -0.745 175.257 176.117 -0.192 0.000 1.027 24 I CA -0.050 61.082 61.300 -0.280 0.000 1.161 24 I CB 1.117 38.868 38.000 -0.416 0.000 1.300 24 I HN 0.072 nan 8.210 nan 0.000 0.463 25 L N 5.702 126.817 121.223 -0.179 0.000 2.387 25 L HA 0.510 4.849 4.340 -0.000 0.000 0.266 25 L C 0.476 177.325 176.870 -0.035 0.000 1.059 25 L CA -0.930 53.901 54.840 -0.015 0.000 0.801 25 L CB 0.586 42.616 42.059 -0.048 0.000 1.223 25 L HN 0.597 nan 8.230 nan 0.000 0.456 26 N N 0.369 119.057 118.700 -0.021 0.000 2.714 26 N HA -0.241 4.499 4.740 -0.000 0.000 0.253 26 N C -0.880 174.589 175.510 -0.068 0.000 1.024 26 N CA 0.889 53.879 53.050 -0.099 0.000 0.726 26 N CB -1.567 36.878 38.487 -0.069 0.000 0.908 26 N HN 0.655 nan 8.380 nan 0.000 0.542 27 Y N -1.833 118.438 120.300 -0.048 0.000 2.496 27 Y HA 0.763 5.313 4.550 -0.000 0.000 0.325 27 Y C 0.564 176.532 175.900 0.112 0.000 1.271 27 Y CA -1.292 56.831 58.100 0.038 0.000 1.368 27 Y CB 0.868 39.284 38.460 -0.074 0.000 1.415 27 Y HN 0.006 nan 8.280 nan 0.000 0.527 28 S N -0.243 115.716 115.700 0.431 0.000 2.707 28 S HA 0.260 4.730 4.470 -0.000 0.000 0.303 28 S C -0.004 174.843 174.600 0.411 0.000 1.132 28 S CA -0.703 57.648 58.200 0.253 0.000 1.046 28 S CB 0.782 64.065 63.200 0.139 0.000 1.004 28 S HN 0.823 nan 8.310 nan 0.000 0.483 29 E N 2.735 123.152 120.200 0.362 0.000 2.209 29 E HA -0.196 4.153 4.350 -0.000 0.000 0.196 29 E C 1.404 178.115 176.600 0.186 0.000 0.993 29 E CA 0.881 57.458 56.400 0.295 0.000 0.819 29 E CB 0.069 29.912 29.700 0.238 0.000 0.745 29 E HN 0.820 nan 8.360 nan 0.000 0.477 30 E N 1.102 121.382 120.200 0.134 0.000 2.153 30 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 30 E C 1.151 177.772 176.600 0.035 0.000 0.988 30 E CA 0.769 57.216 56.400 0.078 0.000 0.811 30 E CB 0.084 29.809 29.700 0.042 0.000 0.746 30 E HN 0.135 nan 8.360 nan 0.000 0.466 31 N N -0.087 118.608 118.700 -0.008 0.000 2.571 31 N HA -0.023 4.717 4.740 -0.000 0.000 0.189 31 N C -0.592 174.770 175.510 -0.247 0.000 1.154 31 N CA 0.163 53.075 53.050 -0.231 0.000 0.907 31 N CB 0.468 38.640 38.487 -0.526 0.000 0.977 31 N HN -0.078 nan 8.380 nan 0.000 0.449 32 V N 2.770 122.689 119.914 0.008 0.000 2.405 32 V HA 0.176 4.296 4.120 -0.000 0.000 0.264 32 V C 0.613 176.694 176.094 -0.022 0.000 1.048 32 V CA -0.411 61.892 62.300 0.005 0.000 0.966 32 V CB 0.394 32.105 31.823 -0.187 0.000 1.015 32 V HN 0.132 nan 8.190 nan 0.000 0.477 33 R N 3.450 123.999 120.500 0.083 0.000 2.524 33 R HA 0.375 4.715 4.340 -0.000 0.000 0.236 33 R C 1.308 177.784 176.300 0.293 0.000 1.240 33 R CA -0.762 55.457 56.100 0.199 0.000 1.111 33 R CB 0.297 30.725 30.300 0.214 0.000 1.436 33 R HN 0.607 nan 8.270 nan 0.000 0.573 34 E N 1.256 121.614 120.200 0.264 0.000 2.130 34 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 34 E C 0.396 177.121 176.600 0.209 0.000 0.998 34 E CA 1.726 58.262 56.400 0.227 0.000 0.806 34 E CB -0.068 29.719 29.700 0.144 0.000 0.738 34 E HN 0.628 nan 8.360 nan 0.000 0.459 35 N N -1.097 117.721 118.700 0.197 0.000 2.577 35 N HA 0.238 4.977 4.740 -0.000 0.000 0.285 35 N C -0.204 175.382 175.510 0.127 0.000 1.658 35 N CA 0.214 53.353 53.050 0.149 0.000 0.865 35 N CB 0.884 39.433 38.487 0.104 0.000 1.419 35 N HN 0.137 nan 8.380 nan 0.000 0.495 36 G N -0.014 108.903 108.800 0.196 0.000 2.356 36 G HA2 0.328 4.288 3.960 -0.000 0.000 0.294 36 G HA3 0.328 4.288 3.960 -0.000 0.000 0.294 36 G C -2.720 172.389 174.900 0.349 0.000 1.423 36 G CA -0.772 44.449 45.100 0.202 0.000 0.806 36 G HN 0.144 nan 8.290 nan 0.000 0.527 37 Y N 0.852 121.337 120.300 0.307 0.000 2.393 37 Y HA 0.599 5.149 4.550 -0.001 0.000 0.341 37 Y C -0.910 175.158 175.900 0.280 0.000 0.988 37 Y CA -0.912 57.367 58.100 0.299 0.000 1.078 37 Y CB 2.098 40.800 38.460 0.404 0.000 1.203 37 Y HN 0.359 nan 8.280 nan 0.000 0.453 38 D N 6.549 126.679 120.400 -0.449 0.000 2.380 38 D HA 0.149 4.788 4.640 -0.000 0.000 0.230 38 D C -0.333 175.829 176.300 -0.231 0.000 1.154 38 D CA 0.041 53.913 54.000 -0.214 0.000 0.859 38 D CB 0.965 41.645 40.800 -0.199 0.000 1.045 38 D HN 0.677 nan 8.370 nan 0.000 0.495 39 L N 2.874 124.192 121.223 0.159 0.000 2.461 39 L HA 0.252 4.592 4.340 -0.000 0.000 0.272 39 L C 0.079 177.058 176.870 0.182 0.000 1.197 39 L CA -0.092 54.938 54.840 0.317 0.000 0.836 39 L CB 0.465 42.740 42.059 0.359 0.000 1.105 39 L HN 0.211 nan 8.230 nan 0.000 0.477 40 R N 4.814 125.425 120.500 0.184 0.000 2.832 40 R HA 0.584 4.924 4.340 -0.000 0.000 0.271 40 R C -0.831 175.537 176.300 0.114 0.000 0.996 40 R CA -0.886 55.273 56.100 0.099 0.000 0.977 40 R CB 1.824 32.161 30.300 0.062 0.000 1.168 40 R HN 0.707 nan 8.270 nan 0.000 0.482 41 I N -1.740 118.867 120.570 0.061 0.000 2.359 41 I HA 0.547 4.717 4.170 -0.000 0.000 0.294 41 I C -0.448 175.756 176.117 0.144 0.000 0.987 41 I CA -0.518 60.859 61.300 0.128 0.000 1.225 41 I CB 1.334 39.312 38.000 -0.037 0.000 1.366 41 I HN 0.466 nan 8.210 nan 0.000 0.466 42 c N 3.338 122.074 118.600 0.225 0.000 3.387 42 c HA 1.000 5.570 4.570 -0.000 0.000 0.361 42 c C 0.458 174.699 174.090 0.253 0.000 3.137 42 c CA 0.366 56.748 56.329 0.088 0.000 1.405 42 c CB 1.264 43.802 42.510 0.047 0.000 3.576 42 c HN 1.354 nan 8.230 nan 0.000 0.496 43 G N 1.039 109.919 108.800 0.134 0.000 2.650 43 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.686 43 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.686 43 G C -0.480 174.544 174.900 0.207 0.000 1.205 43 G CA 0.044 45.277 45.100 0.221 0.000 0.781 43 G HN 0.694 nan 8.290 nan 0.000 0.648 44 D N 0.590 121.095 120.400 0.175 0.000 2.347 44 D HA 0.061 4.701 4.640 -0.000 0.000 0.215 44 D C 1.119 177.553 176.300 0.224 0.000 0.976 44 D CA 1.359 55.450 54.000 0.150 0.000 0.884 44 D CB 0.291 41.149 40.800 0.097 0.000 0.915 44 D HN 0.524 nan 8.370 nan 0.000 0.526 45 K N -0.739 119.820 120.400 0.265 0.000 2.555 45 K HA 0.370 4.690 4.320 -0.000 0.000 0.279 45 K C -1.250 175.425 176.600 0.126 0.000 0.986 45 K CA -0.909 55.460 56.287 0.136 0.000 0.880 45 K CB 2.579 34.991 32.500 -0.147 0.000 1.474 45 K HN -0.081 nan 8.250 nan 0.000 0.433 46 Y N -1.726 118.355 120.300 -0.364 0.000 2.609 46 Y HA 0.667 5.217 4.550 -0.000 0.000 0.342 46 Y C -1.501 173.972 175.900 -0.712 0.000 1.058 46 Y CA -1.235 56.588 58.100 -0.463 0.000 1.055 46 Y CB 1.069 39.157 38.460 -0.619 0.000 1.292 46 Y HN 0.438 nan 8.280 nan 0.000 0.476 47 Y N 0.431 120.607 120.300 -0.207 0.000 2.485 47 Y HA 0.429 4.978 4.550 -0.001 0.000 0.345 47 Y C -0.442 175.342 175.900 -0.193 0.000 0.998 47 Y CA -1.123 56.839 58.100 -0.230 0.000 1.059 47 Y CB 2.233 40.609 38.460 -0.141 0.000 1.234 47 Y HN 0.708 nan 8.280 nan 0.000 0.461 48 E N 2.581 122.711 120.200 -0.117 0.000 2.158 48 E HA 0.424 4.774 4.350 -0.000 0.000 0.271 48 E C -1.717 174.758 176.600 -0.208 0.000 0.911 48 E CA -0.926 55.278 56.400 -0.326 0.000 0.767 48 E CB 0.981 30.508 29.700 -0.289 0.000 1.120 48 E HN 0.550 nan 8.360 nan 0.000 0.405 49 L N 4.886 125.966 121.223 -0.238 0.000 2.360 49 L HA 0.062 4.402 4.340 -0.000 0.000 0.276 49 L C 1.025 177.859 176.870 -0.060 0.000 1.121 49 L CA 0.371 55.141 54.840 -0.116 0.000 0.845 49 L CB 1.312 43.307 42.059 -0.106 0.000 1.143 49 L HN 0.637 nan 8.230 nan 0.000 0.452 50 V N -0.108 119.788 119.914 -0.030 0.000 3.572 50 V HA 0.306 4.426 4.120 -0.000 0.000 0.260 50 V C 0.357 176.447 176.094 -0.006 0.000 1.324 50 V CA -0.095 62.211 62.300 0.011 0.000 1.068 50 V CB -0.023 31.802 31.823 0.003 0.000 0.837 50 V HN 0.765 nan 8.190 nan 0.000 0.450 51 Q N 0.524 120.310 119.800 -0.025 0.000 2.331 51 Q HA 0.624 4.964 4.340 -0.000 0.000 0.272 51 Q C 0.148 176.126 176.000 -0.038 0.000 1.062 51 Q CA -0.250 55.536 55.803 -0.029 0.000 0.806 51 Q CB 2.278 31.003 28.738 -0.021 0.000 1.312 51 Q HN 0.550 nan 8.270 nan 0.000 0.431 52 G N 1.193 109.968 108.800 -0.041 0.000 2.614 52 G HA2 0.424 4.384 3.960 -0.000 0.000 0.239 52 G HA3 0.424 4.384 3.960 -0.000 0.000 0.239 52 G C -0.476 174.403 174.900 -0.034 0.000 1.240 52 G CA 0.186 45.261 45.100 -0.041 0.000 0.842 52 G HN 0.666 nan 8.290 nan 0.000 0.584 53 A N 0.351 123.151 122.820 -0.033 0.000 2.279 53 A HA 0.674 4.994 4.320 -0.000 0.000 0.303 53 A C 0.157 177.726 177.584 -0.025 0.000 1.108 53 A CA -0.563 51.457 52.037 -0.029 0.000 0.830 53 A CB 0.876 19.858 19.000 -0.029 0.000 1.106 53 A HN 0.628 nan 8.150 nan 0.000 0.493 54 E N 1.010 121.197 120.200 -0.022 0.000 3.303 54 E HA 0.267 4.617 4.350 -0.000 0.000 0.215 54 E C -1.287 175.302 176.600 -0.017 0.000 1.181 54 E CA -0.488 55.901 56.400 -0.019 0.000 0.998 54 E CB 0.651 30.341 29.700 -0.017 0.000 1.312 54 E HN 0.450 nan 8.360 nan 0.000 0.412 55 L N 2.773 123.985 121.223 -0.017 0.000 2.483 55 L HA 0.072 4.411 4.340 -0.000 0.000 0.276 55 L C -0.759 176.103 176.870 -0.013 0.000 1.213 55 L CA -0.870 53.960 54.840 -0.016 0.000 0.843 55 L CB -0.018 42.031 42.059 -0.016 0.000 1.107 55 L HN 0.337 nan 8.230 nan 0.000 0.487 56 P HA 0.030 nan 4.420 nan 0.000 0.245 56 P C 0.674 177.966 177.300 -0.013 0.000 1.203 56 P CA 0.346 63.438 63.100 -0.013 0.000 0.792 56 P CB 0.585 32.278 31.700 -0.011 0.000 0.997 57 E N 0.994 121.186 120.200 -0.013 0.000 2.085 57 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 57 E C 1.136 177.727 176.600 -0.015 0.000 0.994 57 E CA 1.183 57.576 56.400 -0.012 0.000 0.801 57 E CB -0.266 29.427 29.700 -0.011 0.000 0.743 57 E HN 0.253 nan 8.360 nan 0.000 0.453 58 K N 1.020 121.410 120.400 -0.016 0.000 2.394 58 K HA 0.134 4.454 4.320 -0.000 0.000 0.260 58 K C -0.758 175.828 176.600 -0.023 0.000 0.967 58 K CA -0.719 55.556 56.287 -0.019 0.000 0.855 58 K CB 0.667 33.156 32.500 -0.018 0.000 1.101 58 K HN -0.242 nan 8.250 nan 0.000 0.433 59 K N 1.411 121.795 120.400 -0.027 0.000 2.120 59 K HA 0.250 4.570 4.320 -0.000 0.000 0.245 59 K C 0.074 176.653 176.600 -0.035 0.000 1.024 59 K CA -0.347 55.921 56.287 -0.032 0.000 0.906 59 K CB 0.720 33.196 32.500 -0.039 0.000 1.051 59 K HN 0.742 nan 8.250 nan 0.000 0.491 60 A N 0.927 123.723 122.820 -0.040 0.000 2.425 60 A HA 0.208 4.528 4.320 -0.000 0.000 0.242 60 A C -0.127 177.431 177.584 -0.043 0.000 1.077 60 A CA 0.020 52.032 52.037 -0.041 0.000 0.781 60 A CB -0.119 18.854 19.000 -0.046 0.000 1.020 60 A HN 0.531 nan 8.150 nan 0.000 0.494 61 T N 2.849 117.381 114.554 -0.037 0.000 2.761 61 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 61 T C -0.006 174.675 174.700 -0.032 0.000 0.934 61 T CA 0.212 62.293 62.100 -0.032 0.000 1.091 61 T CB -0.208 68.646 68.868 -0.023 0.000 0.896 61 T HN 0.396 nan 8.240 nan 0.000 0.515 62 L N 3.266 124.474 121.223 -0.025 0.000 2.334 62 L HA 0.633 4.973 4.340 -0.000 0.000 0.275 62 L C 0.513 177.403 176.870 0.033 0.000 1.036 62 L CA -1.055 53.786 54.840 0.002 0.000 0.807 62 L CB 1.403 43.466 42.059 0.008 0.000 1.231 62 L HN 0.406 nan 8.230 nan 0.000 0.438 63 R N 1.887 122.400 120.500 0.022 0.000 2.393 63 R HA 0.258 4.598 4.340 -0.000 0.000 0.315 63 R C -0.664 175.606 176.300 -0.051 0.000 0.952 63 R CA -0.538 55.552 56.100 -0.017 0.000 0.842 63 R CB 1.482 31.742 30.300 -0.065 0.000 1.163 63 R HN 0.665 nan 8.270 nan 0.000 0.450 64 E N 5.104 125.274 120.200 -0.050 0.000 2.289 64 E HA 0.218 4.568 4.350 -0.000 0.000 0.278 64 E C -0.880 175.493 176.600 -0.377 0.000 1.032 64 E CA -0.290 55.945 56.400 -0.275 0.000 0.854 64 E CB 0.762 30.419 29.700 -0.072 0.000 1.046 64 E HN 0.490 nan 8.360 nan 0.000 0.409 65 I N 3.505 123.694 120.570 -0.636 0.000 2.533 65 I HA 0.159 4.328 4.170 -0.000 0.000 0.290 65 I C -0.091 175.799 176.117 -0.379 0.000 1.056 65 I CA -0.858 60.109 61.300 -0.556 0.000 1.057 65 I CB 1.945 39.407 38.000 -0.898 0.000 1.240 65 I HN 0.578 nan 8.210 nan 0.000 0.423 66 E N 5.236 125.368 120.200 -0.113 0.000 2.415 66 E HA -0.036 4.314 4.350 -0.000 0.000 0.260 66 E C -1.145 175.629 176.600 0.290 0.000 1.016 66 E CA -0.122 56.316 56.400 0.064 0.000 0.924 66 E CB 0.586 30.325 29.700 0.065 0.000 0.961 66 E HN 0.333 nan 8.360 nan 0.000 0.459 67 F N 7.113 127.177 119.950 0.191 0.000 2.451 67 F HA 0.191 4.717 4.527 -0.000 0.000 0.356 67 F C 0.596 176.471 175.800 0.125 0.000 1.178 67 F CA -0.902 57.258 58.000 0.267 0.000 1.210 67 F CB -0.059 39.102 39.000 0.268 0.000 1.504 67 F HN 0.511 nan 8.300 nan 0.000 0.598 68 K N 2.208 122.843 120.400 0.391 0.000 2.011 68 K HA -0.100 4.220 4.320 -0.000 0.000 0.216 68 K C 1.070 177.702 176.600 0.053 0.000 1.026 68 K CA 0.926 57.311 56.287 0.164 0.000 0.987 68 K CB 0.003 32.585 32.500 0.138 0.000 0.907 68 K HN 0.364 nan 8.250 nan 0.000 0.448 69 E N -0.001 120.242 120.200 0.071 0.000 2.453 69 E HA 0.105 4.455 4.350 -0.000 0.000 0.211 69 E C -0.473 176.154 176.600 0.046 0.000 0.897 69 E CA 0.242 56.638 56.400 -0.008 0.000 1.063 69 E CB 0.765 30.460 29.700 -0.008 0.000 1.080 69 E HN 0.142 nan 8.360 nan 0.000 0.512 70 R N -0.064 120.521 120.500 0.141 0.000 2.564 70 R HA 0.706 5.046 4.340 -0.000 0.000 0.284 70 R C -1.278 175.102 176.300 0.132 0.000 1.031 70 R CA -0.608 55.572 56.100 0.133 0.000 0.904 70 R CB 2.090 32.421 30.300 0.051 0.000 1.199 70 R HN 0.028 nan 8.270 nan 0.000 0.443 71 A N 4.614 127.427 122.820 -0.011 0.000 2.276 71 A HA 0.428 4.748 4.320 -0.000 0.000 0.300 71 A C 0.061 177.502 177.584 -0.238 0.000 1.235 71 A CA -0.550 51.233 52.037 -0.424 0.000 0.867 71 A CB 0.310 18.628 19.000 -1.136 0.000 1.137 71 A HN 0.484 nan 8.150 nan 0.000 0.527 72 I N 3.597 124.121 120.570 -0.077 0.000 2.342 72 I HA 0.274 4.443 4.170 -0.000 0.000 0.291 72 I C -0.520 175.533 176.117 -0.106 0.000 1.010 72 I CA -0.319 60.964 61.300 -0.029 0.000 1.308 72 I CB 0.621 38.650 38.000 0.048 0.000 1.400 72 I HN 0.384 nan 8.210 nan 0.000 0.488 73 L N 5.384 126.516 121.223 -0.151 0.000 2.334 73 L HA 0.449 4.788 4.340 -0.000 0.000 0.276 73 L C 0.456 177.359 176.870 0.054 0.000 1.014 73 L CA -0.083 54.589 54.840 -0.279 0.000 0.815 73 L CB 1.786 43.634 42.059 -0.351 0.000 1.268 73 L HN 0.473 nan 8.230 nan 0.000 0.428 74 S N 0.921 116.757 115.700 0.225 0.000 2.578 74 S HA 0.757 5.227 4.470 -0.000 0.000 0.283 74 S C 0.085 174.860 174.600 0.291 0.000 1.195 74 S CA -0.685 57.617 58.200 0.170 0.000 1.050 74 S CB 1.565 64.742 63.200 -0.038 0.000 1.012 74 S HN 0.769 nan 8.310 nan 0.000 0.511 75 A N 2.094 125.038 122.820 0.208 0.000 2.483 75 A HA 0.347 4.667 4.320 -0.000 0.000 0.238 75 A C 0.630 178.352 177.584 0.230 0.000 1.070 75 A CA -0.179 51.946 52.037 0.146 0.000 0.770 75 A CB -0.754 18.275 19.000 0.048 0.000 1.008 75 A HN 1.050 nan 8.150 nan 0.000 0.497 76 N N -0.548 118.205 118.700 0.087 0.000 2.747 76 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 76 N C -0.830 174.595 175.510 -0.141 0.000 1.107 76 N CA 1.472 54.507 53.050 -0.024 0.000 0.707 76 N CB -1.698 36.734 38.487 -0.092 0.000 1.054 76 N HN 0.850 nan 8.380 nan 0.000 0.555 77 H N -1.498 117.607 119.070 0.059 0.000 2.768 77 H HA 0.545 5.101 4.556 -0.000 0.000 0.371 77 H C -0.392 174.929 175.328 -0.011 0.000 1.151 77 H CA -0.386 55.643 56.048 -0.031 0.000 1.165 77 H CB 1.544 31.246 29.762 -0.099 0.000 1.722 77 H HN -0.080 nan 8.280 nan 0.000 0.543 78 T N 2.397 116.920 114.554 -0.052 0.000 2.829 78 T HA 0.397 4.746 4.350 -0.000 0.000 0.282 78 T C -0.939 173.639 174.700 -0.203 0.000 0.990 78 T CA -0.505 61.602 62.100 0.012 0.000 1.028 78 T CB 0.293 69.165 68.868 0.007 0.000 0.951 78 T HN 0.325 nan 8.240 nan 0.000 0.460 79 Y N 1.428 121.782 120.300 0.089 0.000 2.446 79 Y HA 0.568 5.118 4.550 -0.000 0.000 0.345 79 Y C -0.157 175.644 175.900 -0.166 0.000 0.984 79 Y CA -1.218 56.844 58.100 -0.063 0.000 1.058 79 Y CB 1.413 39.798 38.460 -0.125 0.000 1.220 79 Y HN 0.339 nan 8.280 nan 0.000 0.455 80 L N 4.086 125.249 121.223 -0.099 0.000 2.296 80 L HA 0.535 4.875 4.340 -0.000 0.000 0.286 80 L C -1.288 175.482 176.870 -0.167 0.000 1.023 80 L CA -0.494 54.328 54.840 -0.030 0.000 0.812 80 L CB 0.824 42.920 42.059 0.062 0.000 1.223 80 L HN 0.488 nan 8.230 nan 0.000 0.421 81 F N 0.678 120.771 119.950 0.239 0.000 2.532 81 F HA 0.345 4.872 4.527 -0.000 0.000 0.321 81 F C 0.293 176.226 175.800 0.222 0.000 1.089 81 F CA -0.921 57.215 58.000 0.228 0.000 0.926 81 F CB 1.887 40.986 39.000 0.164 0.000 1.168 81 F HN 0.454 nan 8.300 nan 0.000 0.459 82 E N 0.600 121.065 120.200 0.442 0.000 2.249 82 E HA 0.507 4.857 4.350 -0.000 0.000 0.280 82 E C -0.526 176.256 176.600 0.303 0.000 1.016 82 E CA -0.867 55.727 56.400 0.322 0.000 0.830 82 E CB 1.316 31.189 29.700 0.289 0.000 1.081 82 E HN 0.532 nan 8.360 nan 0.000 0.395 83 S N 2.208 118.060 115.700 0.252 0.000 2.585 83 S HA 0.027 4.497 4.470 -0.000 0.000 0.273 83 S C 0.876 175.583 174.600 0.178 0.000 1.339 83 S CA -0.732 57.606 58.200 0.229 0.000 1.028 83 S CB 0.996 64.364 63.200 0.280 0.000 0.906 83 S HN 0.759 nan 8.310 nan 0.000 0.528 84 c N 1.163 119.848 118.600 0.143 0.000 2.466 84 c HA 0.086 4.656 4.570 -0.000 0.000 0.278 84 c C 1.154 175.269 174.090 0.042 0.000 1.288 84 c CA 0.336 56.714 56.329 0.083 0.000 1.722 84 c CB -1.507 41.040 42.510 0.062 0.000 2.017 84 c HN 0.868 nan 8.230 nan 0.000 0.488 85 E N 1.424 121.645 120.200 0.035 0.000 2.392 85 E HA 0.250 4.600 4.350 -0.000 0.000 0.264 85 E C -0.040 176.382 176.600 -0.296 0.000 1.024 85 E CA 0.376 56.672 56.400 -0.173 0.000 0.903 85 E CB 0.296 29.814 29.700 -0.303 0.000 0.963 85 E HN 0.450 nan 8.360 nan 0.000 0.432 86 E N 2.211 122.188 120.200 -0.371 0.000 2.183 86 E HA 0.348 4.698 4.350 -0.000 0.000 0.271 86 E C -1.085 175.251 176.600 -0.441 0.000 0.919 86 E CA -0.612 55.648 56.400 -0.233 0.000 0.781 86 E CB 0.706 30.355 29.700 -0.085 0.000 1.140 86 E HN 0.276 nan 8.360 nan 0.000 0.402 87 F N 2.324 122.338 119.950 0.106 0.000 2.470 87 F HA 0.368 4.895 4.527 -0.001 0.000 0.329 87 F C 0.535 176.369 175.800 0.056 0.000 1.072 87 F CA -0.879 57.188 58.000 0.111 0.000 0.989 87 F CB 1.360 40.487 39.000 0.212 0.000 1.193 87 F HN 0.327 nan 8.300 nan 0.000 0.481 88 N N 2.423 121.262 118.700 0.231 0.000 2.725 88 N HA 0.201 4.941 4.740 -0.000 0.000 0.248 88 N C -1.488 174.106 175.510 0.140 0.000 1.402 88 N CA -0.376 52.743 53.050 0.115 0.000 0.766 88 N CB 0.274 38.787 38.487 0.044 0.000 1.223 88 N HN 0.341 nan 8.380 nan 0.000 0.515 89 M N 1.878 121.585 119.600 0.179 0.000 2.219 89 M HA 0.365 4.845 4.480 -0.000 0.000 0.353 89 M C -1.985 174.373 176.300 0.097 0.000 1.304 89 M CA -1.996 53.400 55.300 0.159 0.000 1.115 89 M CB -0.080 32.629 32.600 0.181 0.000 1.664 89 M HN 0.250 nan 8.290 nan 0.000 0.459 90 P HA 0.236 nan 4.420 nan 0.000 0.276 90 P C -0.038 177.291 177.300 0.049 0.000 1.261 90 P CA -0.283 62.847 63.100 0.049 0.000 0.800 90 P CB 0.554 32.276 31.700 0.036 0.000 1.066 91 A N 0.443 123.284 122.820 0.036 0.000 2.252 91 A HA -0.064 4.256 4.320 -0.000 0.000 0.207 91 A C 1.401 179.003 177.584 0.030 0.000 1.194 91 A CA 1.139 53.196 52.037 0.033 0.000 0.809 91 A CB -1.066 17.948 19.000 0.024 0.000 0.814 91 A HN 0.491 nan 8.150 nan 0.000 0.482 92 D N -1.813 118.606 120.400 0.032 0.000 2.407 92 D HA 0.255 4.895 4.640 -0.000 0.000 0.208 92 D C -0.164 176.160 176.300 0.040 0.000 1.083 92 D CA 0.254 54.272 54.000 0.029 0.000 0.844 92 D CB 0.174 40.987 40.800 0.022 0.000 0.967 92 D HN 0.218 nan 8.370 nan 0.000 0.506 93 L N 0.153 121.409 121.223 0.056 0.000 2.350 93 L HA 0.815 5.155 4.340 -0.000 0.000 0.260 93 L C -1.158 175.758 176.870 0.077 0.000 1.015 93 L CA -0.915 53.974 54.840 0.082 0.000 0.821 93 L CB 2.019 44.150 42.059 0.119 0.000 1.370 93 L HN -0.081 nan 8.230 nan 0.000 0.416 94 A N 1.766 124.626 122.820 0.067 0.000 2.527 94 A HA 0.914 5.233 4.320 -0.000 0.000 0.293 94 A C -1.823 175.729 177.584 -0.053 0.000 1.117 94 A CA -0.568 51.471 52.037 0.004 0.000 0.723 94 A CB 1.969 20.959 19.000 -0.017 0.000 1.313 94 A HN 0.375 nan 8.150 nan 0.000 0.411 95 V N 1.185 120.996 119.914 -0.172 0.000 2.638 95 V HA 0.473 4.593 4.120 -0.000 0.000 0.306 95 V C -0.987 174.934 176.094 -0.287 0.000 1.052 95 V CA -0.472 61.623 62.300 -0.343 0.000 0.885 95 V CB 1.504 32.987 31.823 -0.566 0.000 0.999 95 V HN 0.849 nan 8.190 nan 0.000 0.424 96 L N 6.313 127.378 121.223 -0.262 0.000 2.264 96 L HA 0.586 4.925 4.340 -0.000 0.000 0.289 96 L C -0.346 176.411 176.870 -0.188 0.000 1.044 96 L CA 0.304 55.035 54.840 -0.182 0.000 0.807 96 L CB 0.737 42.720 42.059 -0.127 0.000 1.192 96 L HN 0.539 nan 8.230 nan 0.000 0.425 97 I N 5.355 125.839 120.570 -0.142 0.000 2.312 97 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 97 I C 0.547 176.677 176.117 0.022 0.000 1.031 97 I CA -0.178 61.077 61.300 -0.077 0.000 1.293 97 I CB 0.942 38.884 38.000 -0.096 0.000 1.403 97 I HN 0.755 nan 8.210 nan 0.000 0.484 98 T N 4.056 118.647 114.554 0.061 0.000 2.927 98 T HA 0.628 4.978 4.350 -0.000 0.000 0.286 98 T C -0.584 174.196 174.700 0.134 0.000 1.040 98 T CA -0.864 61.287 62.100 0.084 0.000 1.010 98 T CB 1.933 70.833 68.868 0.054 0.000 1.177 98 T HN 0.257 nan 8.240 nan 0.000 0.546 99 L N 0.874 122.134 121.223 0.061 0.000 2.325 99 L HA 0.513 4.853 4.340 -0.000 0.000 0.279 99 L C 0.221 177.071 176.870 -0.034 0.000 1.054 99 L CA -0.465 54.335 54.840 -0.068 0.000 0.804 99 L CB 0.824 42.840 42.059 -0.072 0.000 1.200 99 L HN 0.692 nan 8.230 nan 0.000 0.436 100 K N 2.380 122.715 120.400 -0.107 0.000 2.448 100 K HA 0.058 4.377 4.320 -0.000 0.000 0.278 100 K C 1.207 177.763 176.600 -0.074 0.000 1.009 100 K CA 0.189 56.416 56.287 -0.100 0.000 0.995 100 K CB 0.760 33.175 32.500 -0.140 0.000 0.917 100 K HN 0.792 nan 8.250 nan 0.000 0.481 101 S N 1.266 116.928 115.700 -0.064 0.000 2.374 101 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 101 S C 1.961 176.550 174.600 -0.018 0.000 1.037 101 S CA 1.992 60.175 58.200 -0.028 0.000 1.024 101 S CB -0.198 62.984 63.200 -0.029 0.000 0.861 101 S HN 0.835 nan 8.310 nan 0.000 0.456 102 T N 1.393 115.923 114.554 -0.040 0.000 2.759 102 T HA -0.083 4.267 4.350 -0.000 0.000 0.269 102 T C 1.630 176.344 174.700 0.023 0.000 1.042 102 T CA 1.072 63.160 62.100 -0.019 0.000 1.140 102 T CB -0.345 68.495 68.868 -0.047 0.000 0.864 102 T HN 0.144 nan 8.240 nan 0.000 0.455 103 L N 0.828 122.048 121.223 -0.005 0.000 2.056 103 L HA 0.204 4.543 4.340 -0.000 0.000 0.207 103 L C 2.888 179.885 176.870 0.212 0.000 1.078 103 L CA 1.656 56.542 54.840 0.076 0.000 0.749 103 L CB -0.972 41.017 42.059 -0.116 0.000 0.901 103 L HN 0.305 nan 8.230 nan 0.000 0.433 104 A N -0.422 122.457 122.820 0.097 0.000 1.883 104 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 104 A C 2.385 180.024 177.584 0.092 0.000 1.186 104 A CA 1.688 53.782 52.037 0.094 0.000 0.624 104 A CB -0.509 18.520 19.000 0.049 0.000 0.822 104 A HN 0.371 nan 8.150 nan 0.000 0.444 105 R N -0.640 119.902 120.500 0.070 0.000 2.280 105 R HA -0.014 4.326 4.340 -0.000 0.000 0.207 105 R C 0.270 176.606 176.300 0.059 0.000 1.043 105 R CA 1.168 57.299 56.100 0.052 0.000 1.006 105 R CB -0.271 30.047 30.300 0.029 0.000 0.885 105 R HN 0.591 nan 8.270 nan 0.000 0.467 106 N N -0.569 118.199 118.700 0.113 0.000 2.273 106 N HA 0.120 4.859 4.740 -0.000 0.000 0.231 106 N C -0.047 175.469 175.510 0.010 0.000 1.134 106 N CA 0.285 53.397 53.050 0.104 0.000 0.856 106 N CB 1.667 40.272 38.487 0.197 0.000 1.068 106 N HN 0.214 nan 8.380 nan 0.000 0.510 107 G N 0.188 108.998 108.800 0.016 0.000 2.149 107 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 107 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 107 G C -0.443 174.249 174.900 -0.346 0.000 1.018 107 G CA -0.317 44.748 45.100 -0.058 0.000 0.728 107 G HN 0.236 nan 8.290 nan 0.000 0.508 108 F N -0.519 119.482 119.950 0.084 0.000 2.508 108 F HA 0.777 5.304 4.527 -0.000 0.000 0.325 108 F C 0.639 176.467 175.800 0.046 0.000 1.090 108 F CA -1.064 56.975 58.000 0.064 0.000 0.945 108 F CB 1.674 40.693 39.000 0.030 0.000 1.156 108 F HN -0.023 nan 8.300 nan 0.000 0.463 109 L N 2.468 123.820 121.223 0.215 0.000 2.330 109 L HA 0.954 5.294 4.340 -0.000 0.000 0.271 109 L C -0.621 176.344 176.870 0.158 0.000 1.013 109 L CA -0.996 53.928 54.840 0.140 0.000 0.816 109 L CB 2.046 44.156 42.059 0.086 0.000 1.287 109 L HN 0.773 nan 8.230 nan 0.000 0.435 110 A N 2.304 125.197 122.820 0.122 0.000 2.565 110 A HA 0.738 5.058 4.320 -0.000 0.000 0.298 110 A C -2.805 174.840 177.584 0.102 0.000 1.062 110 A CA -0.801 51.321 52.037 0.141 0.000 0.723 110 A CB 1.268 20.376 19.000 0.181 0.000 1.282 110 A HN 0.460 nan 8.150 nan 0.000 0.400 111 P HA 0.637 nan 4.420 nan 0.000 0.281 111 P C -2.805 174.527 177.300 0.054 0.000 1.264 111 P CA -1.242 61.892 63.100 0.057 0.000 0.824 111 P CB 0.521 32.245 31.700 0.040 0.000 1.092 112 P HA 0.194 nan 4.420 nan 0.000 0.280 112 P C -0.504 176.792 177.300 -0.008 0.000 1.244 112 P CA 0.124 63.233 63.100 0.016 0.000 0.784 112 P CB 0.843 32.546 31.700 0.004 0.000 0.913 113 T N -0.905 113.631 114.554 -0.030 0.000 2.841 113 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 113 T C -0.737 173.899 174.700 -0.107 0.000 1.166 113 T CA -0.705 61.355 62.100 -0.066 0.000 1.007 113 T CB 1.174 69.997 68.868 -0.075 0.000 1.253 113 T HN 0.155 nan 8.240 nan 0.000 0.511 114 V N 1.077 120.911 119.914 -0.133 0.000 2.789 114 V HA 0.532 4.652 4.120 -0.000 0.000 0.311 114 V C -0.514 175.443 176.094 -0.229 0.000 1.073 114 V CA -1.030 61.170 62.300 -0.166 0.000 0.921 114 V CB 1.862 33.613 31.823 -0.120 0.000 1.009 114 V HN 0.889 nan 8.190 nan 0.000 0.426 115 I N 3.643 124.043 120.570 -0.282 0.000 2.307 115 I HA 0.334 4.503 4.170 -0.000 0.000 0.289 115 I C -0.184 175.818 176.117 -0.192 0.000 1.021 115 I CA -0.308 60.779 61.300 -0.355 0.000 1.224 115 I CB 0.827 38.546 38.000 -0.468 0.000 1.376 115 I HN 0.587 nan 8.210 nan 0.000 0.470 116 D N 5.177 125.502 120.400 -0.125 0.000 2.329 116 D HA 0.313 4.952 4.640 -0.000 0.000 0.246 116 D C 0.254 176.582 176.300 0.047 0.000 1.111 116 D CA -0.276 53.707 54.000 -0.029 0.000 0.941 116 D CB 1.559 42.350 40.800 -0.015 0.000 1.169 116 D HN 0.547 nan 8.370 nan 0.000 0.441 117 A N 0.093 122.939 122.820 0.044 0.000 2.540 117 A HA 0.406 4.726 4.320 -0.000 0.000 0.239 117 A C 1.364 178.997 177.584 0.082 0.000 1.061 117 A CA 0.807 52.882 52.037 0.064 0.000 0.758 117 A CB -0.173 18.853 19.000 0.044 0.000 0.991 117 A HN 0.817 nan 8.150 nan 0.000 0.502 118 G N 0.430 109.286 108.800 0.092 0.000 2.234 118 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 118 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 118 G C 0.262 175.220 174.900 0.098 0.000 0.997 118 G CA 0.424 45.571 45.100 0.078 0.000 0.623 118 G HN 1.557 nan 8.290 nan 0.000 0.514 119 Y N 2.664 122.981 120.300 0.029 0.000 2.620 119 Y HA 0.477 5.027 4.550 -0.001 0.000 0.330 119 Y C 0.589 176.533 175.900 0.072 0.000 1.186 119 Y CA 0.572 58.694 58.100 0.038 0.000 1.467 119 Y CB 0.474 38.945 38.460 0.017 0.000 1.262 119 Y HN 0.181 nan 8.280 nan 0.000 0.550 120 K N 4.599 124.526 120.400 -0.788 0.000 2.397 120 K HA 0.675 4.994 4.320 -0.000 0.000 0.253 120 K C -0.394 175.799 176.600 -0.678 0.000 0.932 120 K CA -0.294 55.694 56.287 -0.499 0.000 0.795 120 K CB 1.768 34.123 32.500 -0.242 0.000 1.159 120 K HN 1.007 nan 8.250 nan 0.000 0.424 121 G N 2.011 110.663 108.800 -0.247 0.000 2.353 121 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.615 121 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.615 121 G C -1.295 173.753 174.900 0.247 0.000 1.280 121 G CA -1.053 44.013 45.100 -0.055 0.000 1.000 121 G HN 0.422 nan 8.290 nan 0.000 0.516 122 K N -1.165 119.377 120.400 0.236 0.000 2.120 122 K HA 0.633 4.953 4.320 -0.000 0.000 0.245 122 K C -0.132 176.716 176.600 0.413 0.000 1.024 122 K CA -0.522 55.951 56.287 0.309 0.000 0.906 122 K CB 1.381 34.000 32.500 0.197 0.000 1.051 122 K HN 0.378 nan 8.250 nan 0.000 0.491 123 V N 1.398 121.528 119.914 0.360 0.000 2.555 123 V HA 0.171 4.291 4.120 -0.000 0.000 0.302 123 V C -0.601 175.591 176.094 0.163 0.000 1.038 123 V CA -0.852 61.578 62.300 0.217 0.000 0.887 123 V CB 1.706 33.590 31.823 0.101 0.000 0.991 123 V HN 0.711 nan 8.190 nan 0.000 0.434 124 N N 2.462 121.227 118.700 0.109 0.000 2.457 124 N HA 0.494 5.233 4.740 -0.000 0.000 0.250 124 N C -0.562 174.991 175.510 0.073 0.000 0.982 124 N CA -0.393 52.728 53.050 0.118 0.000 0.941 124 N CB 1.749 40.289 38.487 0.089 0.000 1.120 124 N HN 0.593 nan 8.380 nan 0.000 0.505 125 V N 0.444 120.420 119.914 0.102 0.000 2.617 125 V HA 0.806 4.925 4.120 -0.000 0.000 0.298 125 V C 0.213 176.422 176.094 0.191 0.000 1.048 125 V CA -0.965 61.367 62.300 0.052 0.000 0.964 125 V CB 1.379 33.108 31.823 -0.158 0.000 1.004 125 V HN 0.530 nan 8.190 nan 0.000 0.466 126 A N 5.484 128.410 122.820 0.177 0.000 2.258 126 A HA 0.822 5.142 4.320 -0.000 0.000 0.316 126 A C -0.431 177.331 177.584 0.297 0.000 1.279 126 A CA -0.581 51.582 52.037 0.210 0.000 0.876 126 A CB 0.082 19.154 19.000 0.121 0.000 1.170 126 A HN 0.852 nan 8.150 nan 0.000 0.520 127 I N 2.294 123.099 120.570 0.392 0.000 2.378 127 I HA 0.316 4.485 4.170 -0.000 0.000 0.291 127 I C -0.087 176.277 176.117 0.411 0.000 0.992 127 I CA -0.263 61.282 61.300 0.408 0.000 1.154 127 I CB 2.251 40.532 38.000 0.468 0.000 1.315 127 I HN 0.492 nan 8.210 nan 0.000 0.448 128 T N 5.285 120.034 114.554 0.324 0.000 2.794 128 T HA 0.559 4.909 4.350 -0.000 0.000 0.280 128 T C 0.012 174.887 174.700 0.292 0.000 0.987 128 T CA -0.475 61.796 62.100 0.285 0.000 0.993 128 T CB 1.468 70.428 68.868 0.154 0.000 0.939 128 T HN 0.659 nan 8.240 nan 0.000 0.449 129 A N 2.877 125.884 122.820 0.312 0.000 2.289 129 A HA 0.530 4.850 4.320 -0.000 0.000 0.298 129 A C 1.126 178.706 177.584 -0.007 0.000 1.208 129 A CA -0.566 51.566 52.037 0.159 0.000 0.845 129 A CB 0.406 19.549 19.000 0.238 0.000 1.125 129 A HN 0.735 nan 8.150 nan 0.000 0.517 130 V N 2.154 121.952 119.914 -0.192 0.000 3.052 130 V HA 0.032 4.152 4.120 -0.000 0.000 0.254 130 V C -0.036 175.666 176.094 -0.654 0.000 1.100 130 V CA 1.317 63.372 62.300 -0.408 0.000 1.112 130 V CB -1.110 30.405 31.823 -0.513 0.000 0.738 130 V HN 0.762 nan 8.190 nan 0.000 0.469 131 Y N -1.266 118.955 120.300 -0.131 0.000 2.605 131 Y HA 0.478 5.028 4.550 -0.000 0.000 0.343 131 Y C 0.263 176.132 175.900 -0.051 0.000 1.036 131 Y CA -1.590 56.457 58.100 -0.088 0.000 1.065 131 Y CB 0.675 39.057 38.460 -0.130 0.000 1.288 131 Y HN -0.141 nan 8.280 nan 0.000 0.481 132 N N 1.553 120.352 118.700 0.165 0.000 2.468 132 N HA 0.292 5.032 4.740 -0.000 0.000 0.265 132 N C -0.524 175.042 175.510 0.094 0.000 1.199 132 N CA 0.184 53.300 53.050 0.111 0.000 0.928 132 N CB 0.852 39.394 38.487 0.091 0.000 1.059 132 N HN 0.788 nan 8.380 nan 0.000 0.467 133 S N -0.024 115.729 115.700 0.089 0.000 2.724 133 S HA 0.750 5.219 4.470 -0.000 0.000 0.278 133 S C -0.925 173.750 174.600 0.124 0.000 1.190 133 S CA -0.891 57.377 58.200 0.114 0.000 0.860 133 S CB 1.350 64.625 63.200 0.126 0.000 1.206 133 S HN 0.518 nan 8.310 nan 0.000 0.507 134 S N -0.380 115.419 115.700 0.165 0.000 2.570 134 S HA 0.773 5.243 4.470 -0.000 0.000 0.270 134 S C -1.694 172.904 174.600 -0.003 0.000 1.149 134 S CA -0.971 57.261 58.200 0.053 0.000 0.837 134 S CB 0.970 64.181 63.200 0.019 0.000 1.124 134 S HN 0.864 nan 8.310 nan 0.000 0.465 135 L N 1.429 122.572 121.223 -0.134 0.000 2.410 135 L HA 0.584 4.923 4.340 -0.000 0.000 0.270 135 L C -0.217 176.575 176.870 -0.130 0.000 0.983 135 L CA -0.827 53.872 54.840 -0.235 0.000 0.822 135 L CB 2.170 43.947 42.059 -0.469 0.000 1.285 135 L HN 0.779 nan 8.230 nan 0.000 0.409 136 K N 3.104 123.442 120.400 -0.104 0.000 2.350 136 K HA 0.128 4.448 4.320 -0.000 0.000 0.279 136 K C -0.096 176.478 176.600 -0.043 0.000 1.027 136 K CA -0.403 55.853 56.287 -0.050 0.000 0.969 136 K CB 0.854 33.312 32.500 -0.070 0.000 0.954 136 K HN 0.464 nan 8.250 nan 0.000 0.474 137 K N 2.549 122.908 120.400 -0.070 0.000 2.451 137 K HA -0.003 4.316 4.320 -0.000 0.000 0.280 137 K C 0.527 176.979 176.600 -0.247 0.000 1.020 137 K CA 1.192 57.263 56.287 -0.359 0.000 1.008 137 K CB 0.162 32.168 32.500 -0.824 0.000 0.917 137 K HN 0.873 nan 8.250 nan 0.000 0.478 138 G N 3.425 112.108 108.800 -0.196 0.000 2.176 138 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 138 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 138 G C 0.133 174.982 174.900 -0.084 0.000 0.979 138 G CA 0.471 45.498 45.100 -0.122 0.000 0.641 138 G HN 0.710 nan 8.290 nan 0.000 0.530 139 M N 0.421 119.963 119.600 -0.097 0.000 2.228 139 M HA 0.784 5.264 4.480 -0.000 0.000 0.326 139 M C 0.520 176.766 176.300 -0.089 0.000 1.122 139 M CA 0.008 55.249 55.300 -0.098 0.000 1.161 139 M CB 1.252 33.777 32.600 -0.125 0.000 1.437 139 M HN 0.951 nan 8.290 nan 0.000 0.465 140 A N 1.826 124.593 122.820 -0.088 0.000 2.366 140 A HA 0.492 4.812 4.320 -0.000 0.000 0.272 140 A C 0.797 178.321 177.584 -0.099 0.000 1.135 140 A CA -0.050 51.943 52.037 -0.073 0.000 0.804 140 A CB -0.102 18.841 19.000 -0.094 0.000 1.064 140 A HN 1.010 nan 8.150 nan 0.000 0.499 141 T N -0.505 114.020 114.554 -0.048 0.000 2.964 141 T HA 0.276 4.625 4.350 -0.000 0.000 0.250 141 T C 0.377 174.947 174.700 -0.216 0.000 0.982 141 T CA 0.433 62.448 62.100 -0.142 0.000 0.959 141 T CB -0.193 68.609 68.868 -0.109 0.000 1.141 141 T HN 0.660 nan 8.240 nan 0.000 0.494 142 H N 0.228 119.297 119.070 -0.002 0.000 2.622 142 H HA 0.574 5.130 4.556 -0.001 0.000 0.363 142 H C -1.192 174.198 175.328 0.103 0.000 1.151 142 H CA -0.755 55.322 56.048 0.048 0.000 1.184 142 H CB 1.298 31.095 29.762 0.058 0.000 1.643 142 H HN 0.303 nan 8.280 nan 0.000 0.531 143 H N 2.672 121.797 119.070 0.093 0.000 2.638 143 H HA 0.243 4.799 4.556 -0.001 0.000 0.303 143 H C -1.041 174.306 175.328 0.031 0.000 1.034 143 H CA -1.075 54.999 56.048 0.044 0.000 1.225 143 H CB 0.504 30.274 29.762 0.015 0.000 1.394 143 H HN 0.236 nan 8.280 nan 0.000 0.477 144 L N 6.171 127.417 121.223 0.038 0.000 2.290 144 L HA 0.215 4.555 4.340 -0.000 0.000 0.284 144 L C -0.413 176.245 176.870 -0.353 0.000 1.078 144 L CA -0.240 54.487 54.840 -0.189 0.000 0.815 144 L CB 0.812 42.761 42.059 -0.184 0.000 1.162 144 L HN 0.553 nan 8.230 nan 0.000 0.435 145 I N 3.889 124.215 120.570 -0.407 0.000 2.378 145 I HA 0.346 4.516 4.170 -0.000 0.000 0.291 145 I C -0.454 175.436 176.117 -0.379 0.000 0.992 145 I CA -0.139 60.984 61.300 -0.294 0.000 1.154 145 I CB 0.938 38.818 38.000 -0.200 0.000 1.315 145 I HN 0.203 nan 8.210 nan 0.000 0.448 146 F N 6.425 126.352 119.950 -0.039 0.000 2.411 146 F HA 0.494 5.021 4.527 0.000 0.000 0.355 146 F C -0.055 175.731 175.800 -0.024 0.000 1.117 146 F CA -0.456 57.529 58.000 -0.026 0.000 1.139 146 F CB 0.653 39.649 39.000 -0.007 0.000 1.120 146 F HN 0.113 nan 8.300 nan 0.000 0.493 147 L N 4.821 126.099 121.223 0.092 0.000 2.313 147 L HA 0.490 4.829 4.340 -0.000 0.000 0.283 147 L C -0.547 176.365 176.870 0.070 0.000 1.013 147 L CA -1.090 53.783 54.840 0.054 0.000 0.816 147 L CB 1.429 43.489 42.059 0.002 0.000 1.236 147 L HN 0.545 nan 8.230 nan 0.000 0.419 148 K N 3.874 124.309 120.400 0.059 0.000 2.211 148 K HA 0.577 4.897 4.320 -0.000 0.000 0.275 148 K C -0.663 175.955 176.600 0.030 0.000 1.024 148 K CA -0.701 55.615 56.287 0.048 0.000 0.887 148 K CB 1.621 34.145 32.500 0.040 0.000 1.084 148 K HN 0.420 nan 8.250 nan 0.000 0.463 149 L N 3.212 124.452 121.223 0.027 0.000 2.467 149 L HA -0.081 4.259 4.340 -0.000 0.000 0.270 149 L C 1.646 178.525 176.870 0.015 0.000 1.205 149 L CA -0.098 54.753 54.840 0.019 0.000 0.828 149 L CB 0.488 42.559 42.059 0.019 0.000 1.101 149 L HN 0.903 nan 8.230 nan 0.000 0.479 150 D N 1.227 121.634 120.400 0.012 0.000 2.178 150 D HA -0.105 4.535 4.640 -0.000 0.000 0.202 150 D C -0.011 176.295 176.300 0.009 0.000 0.974 150 D CA 1.257 55.262 54.000 0.010 0.000 0.841 150 D CB 0.246 41.051 40.800 0.008 0.000 0.953 150 D HN 0.401 nan 8.370 nan 0.000 0.478 151 K N 0.478 120.883 120.400 0.010 0.000 2.535 151 K HA 0.457 4.776 4.320 -0.000 0.000 0.251 151 K C -2.711 173.896 176.600 0.011 0.000 0.942 151 K CA -1.696 54.597 56.287 0.009 0.000 0.798 151 K CB 2.630 35.134 32.500 0.007 0.000 1.267 151 K HN -0.163 nan 8.250 nan 0.000 0.434 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.108 63.100 0.013 0.000 0.800 152 P CB 0.000 31.707 31.700 0.012 0.000 0.726