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 1v5y_1_A DATA FIRST_RESID 2 DATA SEQUENCE THPIIHDLEN RYTSKKYDPS KKVSQEDLAV LLEALRLSAS SINSQPWKFI DATA SEQUENCE VIESDAAKQR MHDSFANMHQ FNQPHIKACS HVILFANKLS YTRDDYDVVL DATA SEQUENCE SKAVADKRIT EEQKEAAFAS FKFVELNCDE NGEHKAWTKP QAYLALGNAL DATA SEQUENCE HTLARLNIDS TTMEGIDPEL LSEIFADELK GYECHVALAI GYHHPSEDYN DATA SEQUENCE ASLPKSRKAF EDVITIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.766 174.700 0.110 0.000 1.109 2 T CA 0.000 62.158 62.100 0.097 0.000 1.349 2 T CB 0.000 68.967 68.868 0.165 0.000 0.612 3 H N 3.303 122.401 119.070 0.047 0.000 3.034 3 H HA 0.070 4.626 4.556 -0.000 0.000 0.324 3 H C -1.857 173.512 175.328 0.069 0.000 1.015 3 H CA -0.760 55.315 56.048 0.045 0.000 1.429 3 H CB 1.144 30.932 29.762 0.044 0.000 1.429 3 H HN 0.215 nan 8.280 nan 0.000 0.585 4 P HA -0.198 nan 4.420 nan 0.000 0.216 4 P C 1.690 179.132 177.300 0.237 0.000 1.154 4 P CA 1.498 64.654 63.100 0.094 0.000 0.865 4 P CB 0.198 31.886 31.700 -0.021 0.000 0.789 5 I N -1.462 119.346 120.570 0.396 0.000 2.179 5 I HA -0.203 3.967 4.170 -0.000 0.000 0.242 5 I C 2.072 178.279 176.117 0.149 0.000 1.088 5 I CA 1.213 62.679 61.300 0.276 0.000 1.357 5 I CB -0.632 37.533 38.000 0.275 0.000 1.051 5 I HN -0.113 nan 8.210 nan 0.000 0.409 6 I N 0.347 121.017 120.570 0.167 0.000 2.315 6 I HA -0.281 3.888 4.170 -0.000 0.000 0.248 6 I C 2.588 178.747 176.117 0.069 0.000 1.117 6 I CA 1.763 63.107 61.300 0.073 0.000 1.404 6 I CB -1.716 36.322 38.000 0.063 0.000 1.071 6 I HN 0.330 nan 8.210 nan 0.000 0.419 7 H N 1.571 120.674 119.070 0.056 0.000 2.319 7 H HA -0.183 4.373 4.556 -0.000 0.000 0.299 7 H C 1.792 177.124 175.328 0.007 0.000 1.092 7 H CA 2.188 58.254 56.048 0.030 0.000 1.302 7 H CB 0.084 29.867 29.762 0.035 0.000 1.373 7 H HN 0.201 nan 8.280 nan 0.000 0.497 8 D N 0.080 120.507 120.400 0.044 0.000 2.117 8 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 8 D C 2.304 178.521 176.300 -0.139 0.000 0.987 8 D CA 1.218 55.195 54.000 -0.039 0.000 0.829 8 D CB -0.221 40.571 40.800 -0.015 0.000 0.961 8 D HN 0.423 nan 8.370 nan 0.000 0.460 9 L N 0.488 121.622 121.223 -0.148 0.000 2.240 9 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 9 L C 2.117 178.919 176.870 -0.113 0.000 1.106 9 L CA 0.768 55.516 54.840 -0.154 0.000 0.793 9 L CB -0.175 41.794 42.059 -0.150 0.000 0.927 9 L HN -0.019 nan 8.230 nan 0.000 0.446 10 E N 0.116 120.243 120.200 -0.123 0.000 2.230 10 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 10 E C 1.395 177.908 176.600 -0.145 0.000 0.987 10 E CA 0.701 57.032 56.400 -0.116 0.000 0.841 10 E CB 0.106 29.738 29.700 -0.113 0.000 0.783 10 E HN 0.517 nan 8.360 nan 0.000 0.481 11 N N 0.526 119.099 118.700 -0.211 0.000 2.405 11 N HA -0.020 4.720 4.740 -0.000 0.000 0.175 11 N C 0.191 175.687 175.510 -0.024 0.000 1.051 11 N CA 0.047 52.991 53.050 -0.178 0.000 0.899 11 N CB 0.185 38.480 38.487 -0.319 0.000 1.000 11 N HN 0.078 nan 8.380 nan 0.000 0.451 12 R N 0.648 121.135 120.500 -0.022 0.000 2.582 12 R HA 0.300 4.640 4.340 -0.000 0.000 0.271 12 R C -0.676 175.690 176.300 0.110 0.000 1.078 12 R CA -0.429 55.687 56.100 0.027 0.000 1.127 12 R CB 0.124 30.385 30.300 -0.065 0.000 1.038 12 R HN 0.195 nan 8.270 nan 0.000 0.500 13 Y N -2.952 117.271 120.300 -0.128 0.000 2.788 13 Y HA 0.378 4.928 4.550 -0.000 0.000 0.335 13 Y C -1.444 174.373 175.900 -0.138 0.000 1.287 13 Y CA -1.443 56.578 58.100 -0.131 0.000 1.068 13 Y CB 1.068 39.438 38.460 -0.151 0.000 1.340 13 Y HN 0.526 nan 8.280 nan 0.000 0.449 14 T N 2.382 116.738 114.554 -0.330 0.000 2.727 14 T HA 0.276 4.626 4.350 -0.000 0.000 0.298 14 T C -0.142 174.220 174.700 -0.563 0.000 0.942 14 T CA -0.257 61.603 62.100 -0.400 0.000 0.997 14 T CB 0.547 69.323 68.868 -0.153 0.000 0.917 14 T HN 0.696 nan 8.240 nan 0.000 0.487 15 S N 2.775 118.006 115.700 -0.782 0.000 2.549 15 S HA 0.135 4.605 4.470 -0.000 0.000 0.283 15 S C 1.022 175.335 174.600 -0.478 0.000 1.320 15 S CA -0.436 57.364 58.200 -0.666 0.000 1.058 15 S CB 0.233 62.955 63.200 -0.795 0.000 0.882 15 S HN 0.481 nan 8.310 nan 0.000 0.498 16 K N 2.460 122.640 120.400 -0.367 0.000 2.373 16 K HA 0.295 4.615 4.320 -0.000 0.000 0.202 16 K C -0.400 176.193 176.600 -0.012 0.000 1.025 16 K CA -0.007 56.150 56.287 -0.216 0.000 1.115 16 K CB 0.303 32.552 32.500 -0.418 0.000 0.858 16 K HN 0.519 nan 8.250 nan 0.000 0.525 17 K N 0.014 120.313 120.400 -0.168 0.000 2.579 17 K HA 0.232 4.551 4.320 -0.000 0.000 0.257 17 K C -1.955 174.577 176.600 -0.114 0.000 0.950 17 K CA -0.341 55.967 56.287 0.035 0.000 0.862 17 K CB 0.486 33.033 32.500 0.078 0.000 1.317 17 K HN -0.175 nan 8.250 nan 0.000 0.436 18 Y N 0.946 121.363 120.300 0.196 0.000 2.453 18 Y HA 0.371 4.921 4.550 -0.000 0.000 0.326 18 Y C 0.215 176.225 175.900 0.184 0.000 1.186 18 Y CA -0.348 57.848 58.100 0.161 0.000 1.200 18 Y CB 1.342 39.862 38.460 0.101 0.000 1.247 18 Y HN 0.520 nan 8.280 nan 0.000 0.482 19 D N 3.307 123.864 120.400 0.261 0.000 2.359 19 D HA 0.192 4.832 4.640 -0.000 0.000 0.230 19 D C -1.914 174.473 176.300 0.146 0.000 1.118 19 D CA -2.451 51.606 54.000 0.094 0.000 0.844 19 D CB 1.429 42.218 40.800 -0.019 0.000 1.059 19 D HN 0.236 nan 8.370 nan 0.000 0.493 20 P HA -0.067 nan 4.420 nan 0.000 0.239 20 P C 0.700 178.032 177.300 0.053 0.000 1.184 20 P CA 0.412 63.566 63.100 0.090 0.000 0.760 20 P CB 0.177 31.926 31.700 0.082 0.000 0.884 21 S N -1.877 113.843 115.700 0.034 0.000 2.556 21 S HA 0.204 4.674 4.470 -0.000 0.000 0.216 21 S C 0.536 175.143 174.600 0.012 0.000 0.970 21 S CA -0.312 57.894 58.200 0.010 0.000 0.912 21 S CB -0.349 62.840 63.200 -0.019 0.000 0.790 21 S HN 0.057 nan 8.310 nan 0.000 0.504 22 K N 1.286 121.721 120.400 0.059 0.000 2.397 22 K HA 0.557 4.877 4.320 -0.000 0.000 0.253 22 K C -0.870 175.849 176.600 0.198 0.000 0.932 22 K CA -0.714 55.621 56.287 0.080 0.000 0.795 22 K CB 1.446 33.975 32.500 0.048 0.000 1.159 22 K HN -0.066 nan 8.250 nan 0.000 0.424 23 K N 1.206 121.711 120.400 0.175 0.000 2.340 23 K HA 0.428 4.748 4.320 -0.000 0.000 0.244 23 K C -0.482 176.305 176.600 0.312 0.000 0.973 23 K CA -0.988 55.426 56.287 0.212 0.000 0.828 23 K CB 2.131 34.702 32.500 0.120 0.000 1.226 23 K HN 0.247 nan 8.250 nan 0.000 0.437 24 V N 2.088 122.183 119.914 0.301 0.000 2.555 24 V HA 0.039 4.159 4.120 -0.000 0.000 0.286 24 V C 0.830 177.020 176.094 0.161 0.000 1.044 24 V CA -0.248 62.191 62.300 0.233 0.000 1.026 24 V CB 1.003 32.860 31.823 0.057 0.000 0.981 24 V HN 0.921 nan 8.190 nan 0.000 0.480 25 S N 4.900 120.672 115.700 0.119 0.000 2.584 25 S HA 0.102 4.572 4.470 -0.000 0.000 0.270 25 S C 0.817 175.435 174.600 0.029 0.000 1.346 25 S CA -0.398 57.843 58.200 0.069 0.000 1.018 25 S CB 0.917 64.147 63.200 0.051 0.000 0.899 25 S HN 0.662 nan 8.310 nan 0.000 0.542 26 Q N 0.675 120.491 119.800 0.026 0.000 2.167 26 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 26 Q C 2.019 178.010 176.000 -0.016 0.000 0.970 26 Q CA 1.309 57.114 55.803 0.003 0.000 0.855 26 Q CB -0.409 28.338 28.738 0.016 0.000 0.911 26 Q HN 0.932 nan 8.270 nan 0.000 0.438 27 E N 0.961 121.158 120.200 -0.005 0.000 2.051 27 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 27 E C 0.979 177.567 176.600 -0.021 0.000 0.991 27 E CA 1.120 57.514 56.400 -0.010 0.000 0.799 27 E CB 0.270 29.970 29.700 -0.001 0.000 0.748 27 E HN 0.238 nan 8.360 nan 0.000 0.449 28 D N 0.564 120.955 120.400 -0.015 0.000 2.144 28 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 28 D C 1.993 178.250 176.300 -0.072 0.000 0.978 28 D CA 0.445 54.429 54.000 -0.026 0.000 0.833 28 D CB -0.252 40.550 40.800 0.003 0.000 0.961 28 D HN 0.167 nan 8.370 nan 0.000 0.470 29 L N 0.704 121.866 121.223 -0.102 0.000 2.093 29 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 29 L C 2.058 178.847 176.870 -0.135 0.000 1.085 29 L CA 1.509 56.244 54.840 -0.174 0.000 0.755 29 L CB -0.542 41.364 42.059 -0.254 0.000 0.904 29 L HN -0.037 nan 8.230 nan 0.000 0.435 30 A N -1.319 121.447 122.820 -0.089 0.000 1.930 30 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 30 A C 2.240 179.780 177.584 -0.073 0.000 1.175 30 A CA 1.800 53.794 52.037 -0.071 0.000 0.627 30 A CB -0.966 18.008 19.000 -0.045 0.000 0.815 30 A HN 0.290 nan 8.150 nan 0.000 0.443 31 V N -0.251 119.622 119.914 -0.067 0.000 2.307 31 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 31 V C 2.489 178.529 176.094 -0.090 0.000 1.045 31 V CA 1.935 64.197 62.300 -0.063 0.000 1.024 31 V CB -0.782 31.014 31.823 -0.045 0.000 0.651 31 V HN 0.613 nan 8.190 nan 0.000 0.449 32 L N -0.268 120.889 121.223 -0.111 0.000 2.042 32 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 32 L C 2.175 178.926 176.870 -0.200 0.000 1.076 32 L CA 1.938 56.689 54.840 -0.147 0.000 0.749 32 L CB -0.518 41.446 42.059 -0.158 0.000 0.893 32 L HN 0.208 nan 8.230 nan 0.000 0.432 33 L N -0.785 120.324 121.223 -0.190 0.000 2.093 33 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 33 L C 2.554 179.320 176.870 -0.173 0.000 1.085 33 L CA 1.309 56.022 54.840 -0.211 0.000 0.755 33 L CB -0.594 41.375 42.059 -0.151 0.000 0.904 33 L HN 0.328 nan 8.230 nan 0.000 0.435 34 E N 0.706 120.836 120.200 -0.116 0.000 2.106 34 E HA -0.162 4.188 4.350 -0.000 0.000 0.192 34 E C 2.111 178.654 176.600 -0.095 0.000 0.984 34 E CA 1.334 57.687 56.400 -0.078 0.000 0.806 34 E CB -0.037 29.633 29.700 -0.050 0.000 0.750 34 E HN 0.345 nan 8.360 nan 0.000 0.458 35 A N 0.508 123.254 122.820 -0.125 0.000 1.933 35 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 35 A C 2.278 179.744 177.584 -0.196 0.000 1.175 35 A CA 1.319 53.279 52.037 -0.130 0.000 0.628 35 A CB -0.681 18.244 19.000 -0.124 0.000 0.814 35 A HN 0.350 nan 8.150 nan 0.000 0.444 36 L N -1.272 119.752 121.223 -0.331 0.000 2.056 36 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 36 L C 2.810 179.438 176.870 -0.404 0.000 1.078 36 L CA 1.680 56.155 54.840 -0.609 0.000 0.749 36 L CB -0.437 40.923 42.059 -1.166 0.000 0.901 36 L HN 0.455 nan 8.230 nan 0.000 0.433 37 R N 0.580 120.980 120.500 -0.166 0.000 2.096 37 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 37 R C 2.067 178.454 176.300 0.145 0.000 1.127 37 R CA 1.185 57.338 56.100 0.089 0.000 0.968 37 R CB -0.109 30.239 30.300 0.080 0.000 0.861 37 R HN 0.335 nan 8.270 nan 0.000 0.440 38 L N 1.052 122.305 121.223 0.049 0.000 2.599 38 L HA 0.081 4.421 4.340 -0.000 0.000 0.230 38 L C 0.385 177.314 176.870 0.098 0.000 1.141 38 L CA -0.246 54.638 54.840 0.072 0.000 0.877 38 L CB 0.102 42.174 42.059 0.021 0.000 1.009 38 L HN 0.018 nan 8.230 nan 0.000 0.447 39 S N 0.937 116.692 115.700 0.090 0.000 2.558 39 S HA 0.300 4.770 4.470 -0.000 0.000 0.288 39 S C 0.573 175.365 174.600 0.321 0.000 1.318 39 S CA -0.475 57.797 58.200 0.120 0.000 1.056 39 S CB 0.965 64.129 63.200 -0.060 0.000 0.853 39 S HN 0.308 nan 8.310 nan 0.000 0.505 40 A N 2.778 125.737 122.820 0.231 0.000 2.351 40 A HA 0.666 4.986 4.320 -0.000 0.000 0.257 40 A C 0.398 178.143 177.584 0.269 0.000 1.087 40 A CA -0.452 51.708 52.037 0.205 0.000 0.798 40 A CB 0.281 19.347 19.000 0.109 0.000 1.033 40 A HN 1.069 nan 8.150 nan 0.000 0.488 41 S N -0.016 115.760 115.700 0.128 0.000 2.570 41 S HA 0.553 5.023 4.470 -0.000 0.000 0.270 41 S C -0.313 174.252 174.600 -0.058 0.000 1.149 41 S CA -0.169 58.025 58.200 -0.009 0.000 0.837 41 S CB 0.968 64.000 63.200 -0.280 0.000 1.124 41 S HN 1.390 nan 8.310 nan 0.000 0.465 42 S N 1.517 117.152 115.700 -0.108 0.000 2.544 42 S HA 0.231 4.701 4.470 -0.000 0.000 0.290 42 S C 1.337 175.967 174.600 0.049 0.000 1.276 42 S CA 0.217 58.421 58.200 0.006 0.000 1.075 42 S CB -1.361 61.916 63.200 0.129 0.000 0.849 42 S HN 2.023 nan 8.310 nan 0.000 0.494 43 I N 1.665 122.281 120.570 0.076 0.000 6.045 43 I HA -0.370 3.800 4.170 -0.000 0.000 0.133 43 I C 0.125 176.351 176.117 0.181 0.000 1.812 43 I CA 1.190 62.567 61.300 0.127 0.000 2.105 43 I CB -2.584 35.482 38.000 0.111 0.000 3.414 43 I HN 0.818 nan 8.210 nan 0.000 0.192 44 N N 0.784 119.536 118.700 0.087 0.000 2.714 44 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 44 N C 1.124 176.672 175.510 0.064 0.000 1.117 44 N CA 1.439 54.531 53.050 0.071 0.000 0.719 44 N CB -1.156 37.395 38.487 0.107 0.000 1.081 44 N HN 1.032 nan 8.380 nan 0.000 0.557 45 S N -0.738 114.938 115.700 -0.040 0.000 2.399 45 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 45 S C 0.721 175.141 174.600 -0.299 0.000 1.022 45 S CA 1.319 59.436 58.200 -0.137 0.000 0.983 45 S CB -0.316 62.559 63.200 -0.542 0.000 0.803 45 S HN 0.540 nan 8.310 nan 0.000 0.480 46 Q N 1.317 120.701 119.800 -0.693 0.000 2.431 46 Q HA -0.108 4.232 4.340 -0.000 0.000 0.344 46 Q C -2.276 173.062 176.000 -1.104 0.000 1.384 46 Q CA 0.483 55.469 55.803 -1.361 0.000 0.984 46 Q CB -1.636 26.756 28.738 -0.577 0.000 1.204 46 Q HN 0.602 nan 8.270 nan 0.000 0.392 47 P HA 0.032 nan 4.420 nan 0.000 0.220 47 P C -0.954 176.328 177.300 -0.030 0.000 1.778 47 P CA 0.339 63.275 63.100 -0.273 0.000 0.912 47 P CB -0.685 30.801 31.700 -0.356 0.000 1.861 48 W N -0.649 120.696 121.300 0.075 0.000 3.038 48 W HA 0.775 5.434 4.660 -0.000 0.000 0.347 48 W C -1.512 174.814 176.519 -0.322 0.000 1.219 48 W CA -1.788 55.501 57.345 -0.094 0.000 1.142 48 W CB 0.771 30.015 29.460 -0.359 0.000 1.484 48 W HN -0.191 nan 8.180 nan 0.000 0.586 49 K N 0.968 121.175 120.400 -0.321 0.000 2.535 49 K HA 0.568 4.887 4.320 -0.000 0.000 0.251 49 K C -2.184 173.969 176.600 -0.744 0.000 0.942 49 K CA -0.573 55.382 56.287 -0.553 0.000 0.798 49 K CB 1.518 33.573 32.500 -0.743 0.000 1.267 49 K HN 0.470 nan 8.250 nan 0.000 0.434 50 F N 5.265 125.060 119.950 -0.259 0.000 2.361 50 F HA 0.457 4.984 4.527 -0.000 0.000 0.364 50 F C 0.052 175.661 175.800 -0.318 0.000 1.117 50 F CA -0.858 56.891 58.000 -0.419 0.000 1.071 50 F CB 0.949 39.632 39.000 -0.528 0.000 1.188 50 F HN 0.179 nan 8.300 nan 0.000 0.464 51 I N 4.521 124.978 120.570 -0.188 0.000 2.304 51 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 51 I C -0.587 175.428 176.117 -0.170 0.000 1.018 51 I CA -0.805 60.380 61.300 -0.190 0.000 1.260 51 I CB 1.141 38.976 38.000 -0.275 0.000 1.390 51 I HN 0.240 nan 8.210 nan 0.000 0.475 52 V N 7.259 127.109 119.914 -0.106 0.000 2.383 52 V HA 0.271 4.391 4.120 -0.000 0.000 0.275 52 V C 0.312 176.393 176.094 -0.021 0.000 1.036 52 V CA -0.542 61.724 62.300 -0.055 0.000 0.889 52 V CB 1.169 32.981 31.823 -0.019 0.000 0.985 52 V HN 0.404 nan 8.190 nan 0.000 0.459 53 I N 4.724 125.284 120.570 -0.017 0.000 2.281 53 I HA 0.307 4.477 4.170 -0.000 0.000 0.293 53 I C 0.954 177.074 176.117 0.005 0.000 1.085 53 I CA 0.442 61.744 61.300 0.003 0.000 1.257 53 I CB 0.587 38.585 38.000 -0.003 0.000 1.430 53 I HN 0.850 nan 8.210 nan 0.000 0.489 54 E N 4.089 124.288 120.200 -0.003 0.000 2.288 54 E HA 0.018 4.367 4.350 -0.000 0.000 0.200 54 E C 0.858 177.388 176.600 -0.116 0.000 0.880 54 E CA 0.060 56.394 56.400 -0.110 0.000 0.971 54 E CB 0.546 30.258 29.700 0.020 0.000 0.954 54 E HN 0.598 nan 8.360 nan 0.000 0.489 55 S N 0.662 116.341 115.700 -0.036 0.000 2.589 55 S HA 0.019 4.489 4.470 -0.000 0.000 0.265 55 S C 0.553 175.140 174.600 -0.022 0.000 1.342 55 S CA -0.114 58.070 58.200 -0.026 0.000 1.005 55 S CB 0.997 64.198 63.200 0.002 0.000 0.909 55 S HN 0.102 nan 8.310 nan 0.000 0.555 56 D N 1.530 121.916 120.400 -0.024 0.000 2.144 56 D HA -0.002 4.638 4.640 -0.000 0.000 0.199 56 D C 2.161 178.458 176.300 -0.004 0.000 0.984 56 D CA 1.739 55.726 54.000 -0.021 0.000 0.834 56 D CB -0.728 40.057 40.800 -0.024 0.000 0.955 56 D HN 0.702 nan 8.370 nan 0.000 0.465 57 A N 0.745 123.567 122.820 0.004 0.000 1.898 57 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 57 A C 2.285 179.891 177.584 0.037 0.000 1.181 57 A CA 2.027 54.071 52.037 0.011 0.000 0.620 57 A CB -0.740 18.265 19.000 0.008 0.000 0.819 57 A HN 0.225 nan 8.150 nan 0.000 0.442 58 A N -0.365 122.494 122.820 0.064 0.000 1.902 58 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 58 A C 2.076 179.757 177.584 0.162 0.000 1.181 58 A CA 1.699 53.820 52.037 0.141 0.000 0.623 58 A CB -0.338 18.745 19.000 0.138 0.000 0.818 58 A HN 0.339 nan 8.150 nan 0.000 0.443 59 K N -0.490 119.964 120.400 0.091 0.000 2.097 59 K HA -0.184 4.136 4.320 -0.000 0.000 0.206 59 K C 2.157 178.834 176.600 0.129 0.000 1.049 59 K CA 1.742 58.085 56.287 0.095 0.000 0.933 59 K CB -0.326 32.191 32.500 0.027 0.000 0.717 59 K HN 0.603 nan 8.250 nan 0.000 0.442 60 Q N 1.346 121.193 119.800 0.077 0.000 2.084 60 Q HA -0.087 4.253 4.340 -0.000 0.000 0.202 60 Q C 1.967 178.044 176.000 0.128 0.000 0.978 60 Q CA 1.533 57.379 55.803 0.071 0.000 0.844 60 Q CB -0.003 28.740 28.738 0.009 0.000 0.898 60 Q HN 0.202 nan 8.270 nan 0.000 0.426 61 R N -0.836 119.713 120.500 0.082 0.000 2.073 61 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 61 R C 2.244 178.617 176.300 0.122 0.000 1.134 61 R CA 1.674 57.768 56.100 -0.010 0.000 0.952 61 R CB -0.375 29.797 30.300 -0.212 0.000 0.850 61 R HN 0.317 nan 8.270 nan 0.000 0.433 62 M N -0.200 119.595 119.600 0.324 0.000 2.117 62 M HA -0.171 4.309 4.480 -0.000 0.000 0.262 62 M C 1.987 178.497 176.300 0.350 0.000 1.065 62 M CA 1.889 57.417 55.300 0.381 0.000 1.114 62 M CB -0.413 32.385 32.600 0.330 0.000 1.361 62 M HN 0.185 nan 8.290 nan 0.000 0.408 63 H N -0.192 119.019 119.070 0.235 0.000 2.352 63 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 63 H C 1.236 176.715 175.328 0.252 0.000 1.097 63 H CA 2.449 58.645 56.048 0.247 0.000 1.311 63 H CB -0.191 29.643 29.762 0.120 0.000 1.377 63 H HN 0.421 nan 8.280 nan 0.000 0.504 64 D N -0.600 119.936 120.400 0.227 0.000 2.310 64 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 64 D C 2.118 178.434 176.300 0.026 0.000 0.965 64 D CA 1.138 55.205 54.000 0.111 0.000 0.879 64 D CB -0.353 40.498 40.800 0.085 0.000 0.921 64 D HN 0.560 nan 8.370 nan 0.000 0.510 65 S N -0.584 115.110 115.700 -0.010 0.000 2.603 65 S HA -0.065 4.405 4.470 -0.000 0.000 0.229 65 S C 1.171 175.569 174.600 -0.338 0.000 0.972 65 S CA 0.098 58.197 58.200 -0.168 0.000 0.935 65 S CB -0.566 62.509 63.200 -0.207 0.000 0.769 65 S HN 0.126 nan 8.310 nan 0.000 0.536 66 F N 1.010 120.931 119.950 -0.048 0.000 2.639 66 F HA 0.581 5.108 4.527 -0.000 0.000 0.300 66 F C 2.098 177.859 175.800 -0.065 0.000 1.109 66 F CA -0.230 57.734 58.000 -0.059 0.000 1.335 66 F CB -0.158 38.768 39.000 -0.123 0.000 1.014 66 F HN 0.263 nan 8.300 nan 0.000 0.537 67 A N 0.457 123.311 122.820 0.056 0.000 1.972 67 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 67 A C 2.068 179.673 177.584 0.035 0.000 1.169 67 A CA 1.970 54.030 52.037 0.038 0.000 0.635 67 A CB -0.311 18.701 19.000 0.021 0.000 0.810 67 A HN 0.329 nan 8.150 nan 0.000 0.446 68 N N -1.129 117.585 118.700 0.024 0.000 2.439 68 N HA 0.188 4.928 4.740 -0.000 0.000 0.176 68 N C 0.628 176.141 175.510 0.005 0.000 1.029 68 N CA 1.195 54.252 53.050 0.011 0.000 0.886 68 N CB 0.052 38.537 38.487 -0.003 0.000 1.057 68 N HN 0.755 nan 8.380 nan 0.000 0.437 69 M N -2.425 117.185 119.600 0.017 0.000 2.622 69 M HA 0.414 4.893 4.480 -0.000 0.000 0.276 69 M C -1.070 175.310 176.300 0.132 0.000 1.265 69 M CA -0.562 54.711 55.300 -0.046 0.000 0.850 69 M CB 2.360 34.813 32.600 -0.244 0.000 1.720 69 M HN -0.066 nan 8.290 nan 0.000 0.465 70 H N -0.596 118.641 119.070 0.278 0.000 2.770 70 H HA -0.143 4.413 4.556 -0.000 0.000 0.309 70 H C 0.534 175.975 175.328 0.188 0.000 1.206 70 H CA 1.098 57.361 56.048 0.359 0.000 1.147 70 H CB -1.608 28.343 29.762 0.314 0.000 1.422 70 H HN 0.869 nan 8.280 nan 0.000 0.420 71 Q N -0.073 119.887 119.800 0.267 0.000 2.234 71 Q HA -0.107 4.233 4.340 -0.000 0.000 0.206 71 Q C 2.196 178.174 176.000 -0.037 0.000 0.980 71 Q CA 1.966 57.815 55.803 0.077 0.000 0.869 71 Q CB -0.372 28.420 28.738 0.090 0.000 0.912 71 Q HN 0.765 nan 8.270 nan 0.000 0.436 72 F N -1.506 118.438 119.950 -0.009 0.000 2.333 72 F HA -0.052 4.475 4.527 -0.000 0.000 0.300 72 F C 1.391 177.095 175.800 -0.160 0.000 1.083 72 F CA 0.739 58.712 58.000 -0.046 0.000 1.395 72 F CB -0.268 38.756 39.000 0.039 0.000 1.056 72 F HN 0.005 nan 8.300 nan 0.000 0.529 73 N N 0.627 118.711 118.700 -1.027 0.000 2.415 73 N HA -0.096 4.644 4.740 -0.000 0.000 0.176 73 N C 1.821 176.706 175.510 -1.040 0.000 1.042 73 N CA 0.665 53.154 53.050 -0.935 0.000 0.902 73 N CB -0.360 37.650 38.487 -0.795 0.000 0.986 73 N HN 0.557 nan 8.380 nan 0.000 0.447 74 Q N 0.931 120.037 119.800 -1.157 0.000 2.096 74 Q HA -0.082 4.257 4.340 -0.000 0.000 0.204 74 Q C -0.969 174.714 176.000 -0.527 0.000 0.982 74 Q CA 1.469 56.623 55.803 -1.083 0.000 0.850 74 Q CB -0.525 27.772 28.738 -0.735 0.000 0.901 74 Q HN 0.226 nan 8.270 nan 0.000 0.422 75 P HA -0.154 nan 4.420 nan 0.000 0.221 75 P C 0.394 177.624 177.300 -0.116 0.000 1.145 75 P CA 1.131 64.106 63.100 -0.208 0.000 0.795 75 P CB -0.079 31.500 31.700 -0.202 0.000 0.775 76 H N -1.043 117.995 119.070 -0.054 0.000 2.423 76 H HA -0.022 4.533 4.556 -0.000 0.000 0.297 76 H C 1.934 177.205 175.328 -0.095 0.000 1.075 76 H CA 0.672 56.716 56.048 -0.006 0.000 1.342 76 H CB -0.756 29.009 29.762 0.005 0.000 1.395 76 H HN 0.095 nan 8.280 nan 0.000 0.530 77 I N 1.271 121.853 120.570 0.019 0.000 2.118 77 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 77 I C 2.069 178.208 176.117 0.036 0.000 1.070 77 I CA 1.438 62.769 61.300 0.051 0.000 1.327 77 I CB -0.813 37.276 38.000 0.148 0.000 1.034 77 I HN 0.185 nan 8.210 nan 0.000 0.405 78 K N 0.383 120.819 120.400 0.060 0.000 2.243 78 K HA 0.092 4.411 4.320 -0.000 0.000 0.201 78 K C 2.166 178.772 176.600 0.011 0.000 1.051 78 K CA 0.987 57.286 56.287 0.020 0.000 0.970 78 K CB -0.006 32.492 32.500 -0.003 0.000 0.755 78 K HN 0.275 nan 8.250 nan 0.000 0.465 79 A N 1.622 124.468 122.820 0.044 0.000 1.929 79 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 79 A C 1.682 179.283 177.584 0.029 0.000 1.176 79 A CA 0.857 52.947 52.037 0.089 0.000 0.628 79 A CB -0.805 18.321 19.000 0.210 0.000 0.816 79 A HN 0.555 nan 8.150 nan 0.000 0.444 80 C N -2.299 116.896 119.300 -0.175 0.000 2.640 80 C HA 0.611 5.071 4.460 -0.000 0.000 0.330 80 C C 2.165 177.040 174.990 -0.192 0.000 1.416 80 C CA 0.199 58.952 59.018 -0.442 0.000 2.396 80 C CB 0.687 27.854 27.740 -0.955 0.000 2.330 80 C HN 0.465 nan 8.230 nan 0.000 0.704 81 S N -0.441 115.172 115.700 -0.146 0.000 2.341 81 S HA 0.123 4.593 4.470 -0.000 0.000 0.216 81 S C 0.328 174.833 174.600 -0.157 0.000 1.034 81 S CA 0.886 59.065 58.200 -0.035 0.000 0.964 81 S CB -0.458 62.838 63.200 0.159 0.000 0.882 81 S HN 0.923 nan 8.310 nan 0.000 0.469 82 H N -1.370 117.626 119.070 -0.122 0.000 2.980 82 H HA 0.669 5.225 4.556 -0.000 0.000 0.367 82 H C -1.362 173.898 175.328 -0.114 0.000 1.206 82 H CA -0.582 55.409 56.048 -0.095 0.000 1.126 82 H CB 1.851 31.564 29.762 -0.082 0.000 1.838 82 H HN 0.065 nan 8.280 nan 0.000 0.552 83 V N 2.766 122.708 119.914 0.046 0.000 2.604 83 V HA 0.422 4.542 4.120 -0.000 0.000 0.305 83 V C -0.344 175.743 176.094 -0.011 0.000 1.043 83 V CA -0.606 61.696 62.300 0.003 0.000 0.888 83 V CB 1.750 33.579 31.823 0.010 0.000 0.995 83 V HN 0.549 nan 8.190 nan 0.000 0.429 84 I N 5.051 125.615 120.570 -0.011 0.000 2.406 84 I HA 0.454 4.623 4.170 -0.000 0.000 0.290 84 I C -0.679 175.421 176.117 -0.028 0.000 0.999 84 I CA -0.501 60.756 61.300 -0.072 0.000 1.124 84 I CB 1.801 39.726 38.000 -0.126 0.000 1.289 84 I HN 0.323 nan 8.210 nan 0.000 0.441 85 L N 5.886 127.031 121.223 -0.129 0.000 2.275 85 L HA 0.417 4.757 4.340 -0.000 0.000 0.288 85 L C -0.928 175.882 176.870 -0.100 0.000 1.046 85 L CA -0.434 54.361 54.840 -0.076 0.000 0.805 85 L CB 0.760 42.693 42.059 -0.209 0.000 1.193 85 L HN 0.418 nan 8.230 nan 0.000 0.426 86 F N 2.489 122.428 119.950 -0.018 0.000 2.335 86 F HA 0.460 4.987 4.527 -0.000 0.000 0.365 86 F C 0.682 176.493 175.800 0.018 0.000 1.122 86 F CA -0.414 57.612 58.000 0.042 0.000 1.151 86 F CB 1.091 40.098 39.000 0.012 0.000 1.282 86 F HN 0.447 nan 8.300 nan 0.000 0.513 87 A N 4.570 127.412 122.820 0.036 0.000 2.305 87 A HA 0.603 4.923 4.320 -0.000 0.000 0.322 87 A C -0.388 177.360 177.584 0.273 0.000 1.187 87 A CA -0.768 51.333 52.037 0.106 0.000 0.825 87 A CB 0.568 19.538 19.000 -0.050 0.000 1.164 87 A HN 0.700 nan 8.150 nan 0.000 0.498 88 N N 2.191 121.103 118.700 0.355 0.000 2.314 88 N HA 0.284 5.024 4.740 -0.000 0.000 0.304 88 N C -0.918 174.742 175.510 0.250 0.000 1.073 88 N CA -0.698 52.555 53.050 0.339 0.000 0.822 88 N CB 1.846 40.497 38.487 0.274 0.000 1.280 88 N HN 0.566 nan 8.380 nan 0.000 0.489 89 K N 1.624 122.050 120.400 0.044 0.000 2.401 89 K HA 0.131 4.451 4.320 -0.000 0.000 0.278 89 K C 1.247 177.812 176.600 -0.058 0.000 1.018 89 K CA -0.324 55.761 56.287 -0.336 0.000 0.981 89 K CB 0.782 33.100 32.500 -0.303 0.000 0.933 89 K HN 0.540 nan 8.250 nan 0.000 0.477 90 L N 1.796 122.965 121.223 -0.090 0.000 2.027 90 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 90 L C 0.857 177.812 176.870 0.141 0.000 1.074 90 L CA 0.944 55.812 54.840 0.048 0.000 0.745 90 L CB -0.227 41.849 42.059 0.029 0.000 0.898 90 L HN 0.665 nan 8.230 nan 0.000 0.433 91 S N -2.525 113.262 115.700 0.145 0.000 2.547 91 S HA 0.392 4.862 4.470 -0.000 0.000 0.281 91 S C -1.277 173.479 174.600 0.259 0.000 1.118 91 S CA -0.679 57.727 58.200 0.344 0.000 0.947 91 S CB 1.561 64.912 63.200 0.253 0.000 1.053 91 S HN 0.089 nan 8.310 nan 0.000 0.482 92 Y N 3.245 123.585 120.300 0.067 0.000 2.342 92 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 92 Y C 0.606 176.554 175.900 0.081 0.000 0.965 92 Y CA 0.017 58.111 58.100 -0.010 0.000 1.159 92 Y CB 1.308 39.765 38.460 -0.005 0.000 1.157 92 Y HN 1.045 nan 8.280 nan 0.000 0.486 93 T N 1.444 115.946 114.554 -0.087 0.000 2.922 93 T HA 0.311 4.661 4.350 -0.000 0.000 0.281 93 T C 1.083 175.654 174.700 -0.216 0.000 1.005 93 T CA -0.806 61.310 62.100 0.026 0.000 0.982 93 T CB 1.577 70.416 68.868 -0.049 0.000 1.158 93 T HN 0.741 nan 8.240 nan 0.000 0.566 94 R N -0.057 120.217 120.500 -0.376 0.000 2.148 94 R HA -0.073 4.266 4.340 -0.000 0.000 0.227 94 R C 1.356 177.515 176.300 -0.234 0.000 1.103 94 R CA 1.594 57.340 56.100 -0.591 0.000 0.983 94 R CB -0.447 29.576 30.300 -0.461 0.000 0.874 94 R HN 0.696 nan 8.270 nan 0.000 0.451 95 D N 0.547 120.838 120.400 -0.182 0.000 2.183 95 D HA -0.132 4.508 4.640 -0.000 0.000 0.203 95 D C 0.972 177.203 176.300 -0.116 0.000 0.969 95 D CA 0.945 54.877 54.000 -0.112 0.000 0.842 95 D CB -0.042 40.702 40.800 -0.093 0.000 0.957 95 D HN 0.313 nan 8.370 nan 0.000 0.484 96 D N 0.103 120.366 120.400 -0.228 0.000 2.097 96 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 96 D C 1.872 178.078 176.300 -0.157 0.000 0.984 96 D CA 0.663 54.464 54.000 -0.332 0.000 0.826 96 D CB -0.317 39.968 40.800 -0.857 0.000 0.973 96 D HN 0.212 nan 8.370 nan 0.000 0.460 97 Y N 1.554 121.703 120.300 -0.251 0.000 2.373 97 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 97 Y C 1.819 177.702 175.900 -0.028 0.000 1.129 97 Y CA 0.941 59.052 58.100 0.018 0.000 1.226 97 Y CB -0.267 38.231 38.460 0.063 0.000 1.000 97 Y HN -0.094 nan 8.280 nan 0.000 0.549 98 D N -0.858 119.578 120.400 0.060 0.000 2.144 98 D HA -0.165 4.475 4.640 -0.000 0.000 0.199 98 D C 2.069 178.340 176.300 -0.048 0.000 0.984 98 D CA 1.462 55.530 54.000 0.114 0.000 0.834 98 D CB -0.115 40.770 40.800 0.141 0.000 0.955 98 D HN 0.169 nan 8.370 nan 0.000 0.465 99 V N -0.265 119.622 119.914 -0.044 0.000 2.490 99 V HA -0.183 3.937 4.120 -0.000 0.000 0.250 99 V C 2.507 178.561 176.094 -0.066 0.000 1.061 99 V CA 1.139 63.417 62.300 -0.036 0.000 1.064 99 V CB -0.197 31.622 31.823 -0.007 0.000 0.670 99 V HN 0.176 nan 8.190 nan 0.000 0.461 100 V N -0.344 119.500 119.914 -0.118 0.000 2.283 100 V HA -0.183 3.937 4.120 -0.000 0.000 0.243 100 V C 2.257 178.197 176.094 -0.257 0.000 1.039 100 V CA 1.768 63.979 62.300 -0.148 0.000 1.016 100 V CB -0.402 31.351 31.823 -0.116 0.000 0.650 100 V HN 0.423 nan 8.190 nan 0.000 0.449 101 L N -0.241 120.700 121.223 -0.470 0.000 2.131 101 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 101 L C 2.560 179.307 176.870 -0.205 0.000 1.092 101 L CA 1.471 56.049 54.840 -0.437 0.000 0.759 101 L CB -0.612 41.014 42.059 -0.722 0.000 0.903 101 L HN 0.313 nan 8.230 nan 0.000 0.435 102 S N -0.332 115.286 115.700 -0.136 0.000 2.387 102 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 102 S C 1.943 176.515 174.600 -0.048 0.000 1.026 102 S CA 1.123 59.287 58.200 -0.060 0.000 0.972 102 S CB -0.052 63.131 63.200 -0.029 0.000 0.814 102 S HN 0.210 nan 8.310 nan 0.000 0.477 103 K N 2.221 122.588 120.400 -0.054 0.000 2.155 103 K HA 0.222 4.542 4.320 -0.000 0.000 0.203 103 K C 1.865 178.446 176.600 -0.032 0.000 1.052 103 K CA 1.060 57.330 56.287 -0.029 0.000 0.948 103 K CB -0.582 31.909 32.500 -0.015 0.000 0.728 103 K HN 0.216 nan 8.250 nan 0.000 0.448 104 A N 0.007 122.792 122.820 -0.059 0.000 1.898 104 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 104 A C 2.242 179.804 177.584 -0.036 0.000 1.181 104 A CA 1.664 53.671 52.037 -0.050 0.000 0.620 104 A CB -0.675 18.275 19.000 -0.084 0.000 0.819 104 A HN 0.099 nan 8.150 nan 0.000 0.442 105 V N -0.144 119.745 119.914 -0.042 0.000 2.307 105 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 105 V C 3.035 179.121 176.094 -0.013 0.000 1.045 105 V CA 1.908 64.194 62.300 -0.024 0.000 1.024 105 V CB -1.151 30.659 31.823 -0.021 0.000 0.651 105 V HN 0.595 nan 8.190 nan 0.000 0.449 106 A N -0.473 122.340 122.820 -0.013 0.000 2.019 106 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 106 A C 1.750 179.333 177.584 -0.002 0.000 1.164 106 A CA 1.799 53.833 52.037 -0.005 0.000 0.644 106 A CB -0.443 18.555 19.000 -0.004 0.000 0.805 106 A HN 0.546 nan 8.150 nan 0.000 0.449 107 D N -0.943 119.455 120.400 -0.003 0.000 2.340 107 D HA 0.151 4.791 4.640 -0.000 0.000 0.220 107 D C 0.179 176.480 176.300 0.002 0.000 1.039 107 D CA 0.300 54.301 54.000 0.002 0.000 0.866 107 D CB 0.149 40.952 40.800 0.004 0.000 0.913 107 D HN 0.343 nan 8.370 nan 0.000 0.523 108 K N -1.094 119.305 120.400 -0.001 0.000 3.274 108 K HA -0.265 4.055 4.320 -0.000 0.000 0.300 108 K C 1.203 177.804 176.600 0.001 0.000 1.230 108 K CA 0.818 57.106 56.287 0.001 0.000 0.884 108 K CB -1.603 30.899 32.500 0.003 0.000 1.242 108 K HN 0.146 nan 8.250 nan 0.000 0.467 109 R N 0.998 121.497 120.500 -0.001 0.000 2.090 109 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 109 R C 1.032 177.331 176.300 -0.002 0.000 1.110 109 R CA 1.610 57.710 56.100 0.000 0.000 0.973 109 R CB 0.132 30.431 30.300 -0.001 0.000 0.869 109 R HN 0.533 nan 8.270 nan 0.000 0.440 110 I N -3.120 117.445 120.570 -0.009 0.000 3.174 110 I HA 0.441 4.610 4.170 -0.000 0.000 0.313 110 I C -0.652 175.462 176.117 -0.005 0.000 1.155 110 I CA -1.201 60.095 61.300 -0.007 0.000 0.977 110 I CB 2.296 40.284 38.000 -0.019 0.000 1.248 110 I HN -0.120 nan 8.210 nan 0.000 0.453 111 T N -1.624 112.930 114.554 0.001 0.000 2.943 111 T HA 0.350 4.700 4.350 -0.000 0.000 0.284 111 T C 0.677 175.382 174.700 0.009 0.000 1.015 111 T CA -0.198 61.905 62.100 0.005 0.000 1.042 111 T CB 2.048 70.922 68.868 0.009 0.000 1.055 111 T HN 0.855 nan 8.240 nan 0.000 0.500 112 E N 0.799 121.006 120.200 0.011 0.000 2.085 112 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 112 E C 1.721 178.338 176.600 0.029 0.000 0.994 112 E CA 1.901 58.313 56.400 0.019 0.000 0.801 112 E CB -0.392 29.317 29.700 0.016 0.000 0.743 112 E HN 0.827 nan 8.360 nan 0.000 0.453 113 E N 0.181 120.396 120.200 0.025 0.000 2.077 113 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 113 E C 2.165 178.788 176.600 0.038 0.000 0.989 113 E CA 1.570 57.987 56.400 0.029 0.000 0.800 113 E CB -0.163 29.550 29.700 0.022 0.000 0.746 113 E HN 0.418 nan 8.360 nan 0.000 0.452 114 Q N 0.246 120.066 119.800 0.032 0.000 2.311 114 Q HA -0.043 4.297 4.340 -0.000 0.000 0.203 114 Q C 1.955 177.980 176.000 0.042 0.000 0.954 114 Q CA 0.683 56.507 55.803 0.036 0.000 0.885 114 Q CB -0.022 28.730 28.738 0.024 0.000 0.963 114 Q HN 0.140 nan 8.270 nan 0.000 0.471 115 K N 1.112 121.535 120.400 0.039 0.000 2.152 115 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 115 K C 1.505 178.201 176.600 0.160 0.000 1.048 115 K CA 1.264 57.574 56.287 0.038 0.000 0.933 115 K CB 0.239 32.765 32.500 0.044 0.000 0.721 115 K HN 0.120 nan 8.250 nan 0.000 0.447 116 E N 0.288 120.591 120.200 0.171 0.000 2.106 116 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 116 E C 1.893 178.627 176.600 0.224 0.000 0.984 116 E CA 1.234 57.766 56.400 0.219 0.000 0.806 116 E CB -0.229 29.532 29.700 0.103 0.000 0.750 116 E HN 0.452 nan 8.360 nan 0.000 0.458 117 A N 1.276 124.182 122.820 0.143 0.000 2.123 117 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 117 A C 2.308 179.972 177.584 0.134 0.000 1.152 117 A CA 1.029 53.139 52.037 0.122 0.000 0.728 117 A CB -0.211 18.837 19.000 0.080 0.000 0.814 117 A HN 0.230 nan 8.150 nan 0.000 0.464 118 A N -1.158 121.727 122.820 0.109 0.000 2.066 118 A HA 0.089 4.409 4.320 -0.000 0.000 0.218 118 A C 1.646 179.299 177.584 0.115 0.000 1.157 118 A CA 0.784 52.856 52.037 0.058 0.000 0.670 118 A CB -0.713 18.242 19.000 -0.075 0.000 0.804 118 A HN 0.463 nan 8.150 nan 0.000 0.453 119 F N 0.001 120.058 119.950 0.178 0.000 2.546 119 F HA -0.014 4.513 4.527 -0.000 0.000 0.298 119 F C 2.422 178.340 175.800 0.197 0.000 1.120 119 F CA 0.638 58.788 58.000 0.249 0.000 1.456 119 F CB 0.040 39.109 39.000 0.115 0.000 1.088 119 F HN 0.284 nan 8.300 nan 0.000 0.572 120 A N -1.159 121.814 122.820 0.254 0.000 2.168 120 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 120 A C 2.226 179.806 177.584 -0.007 0.000 1.152 120 A CA 1.493 53.593 52.037 0.104 0.000 0.716 120 A CB -0.610 18.435 19.000 0.075 0.000 0.794 120 A HN 0.248 nan 8.150 nan 0.000 0.465 121 S N -1.408 114.369 115.700 0.127 0.000 2.496 121 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 121 S C 1.282 175.872 174.600 -0.016 0.000 0.996 121 S CA 0.270 58.568 58.200 0.164 0.000 0.927 121 S CB -0.384 63.011 63.200 0.326 0.000 0.774 121 S HN 0.631 nan 8.310 nan 0.000 0.524 122 F N 3.007 122.850 119.950 -0.178 0.000 2.502 122 F HA 0.082 4.609 4.527 -0.000 0.000 0.298 122 F C 2.033 177.660 175.800 -0.288 0.000 1.111 122 F CA 0.721 58.547 58.000 -0.290 0.000 1.445 122 F CB -0.110 38.852 39.000 -0.063 0.000 1.081 122 F HN 0.051 nan 8.300 nan 0.000 0.558 123 K N 0.059 120.227 120.400 -0.386 0.000 2.211 123 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 123 K C 1.713 177.964 176.600 -0.580 0.000 1.047 123 K CA 1.682 57.675 56.287 -0.490 0.000 0.935 123 K CB -0.558 31.585 32.500 -0.594 0.000 0.728 123 K HN 0.362 nan 8.250 nan 0.000 0.452 124 F N 0.145 119.901 119.950 -0.324 0.000 2.604 124 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 124 F C 1.928 177.321 175.800 -0.680 0.000 1.131 124 F CA -0.025 57.744 58.000 -0.385 0.000 1.457 124 F CB 0.155 38.992 39.000 -0.271 0.000 1.095 124 F HN -0.159 nan 8.300 nan 0.000 0.574 125 V N -0.267 119.164 119.914 -0.806 0.000 2.725 125 V HA -0.131 3.989 4.120 -0.000 0.000 0.247 125 V C 1.804 177.464 176.094 -0.722 0.000 1.058 125 V CA 1.282 62.877 62.300 -1.175 0.000 1.080 125 V CB -0.283 30.569 31.823 -1.618 0.000 0.713 125 V HN 0.260 nan 8.190 nan 0.000 0.465 126 E N 0.282 120.175 120.200 -0.512 0.000 2.268 126 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 126 E C 1.753 178.248 176.600 -0.175 0.000 0.995 126 E CA 0.673 56.947 56.400 -0.209 0.000 0.836 126 E CB -0.079 29.534 29.700 -0.145 0.000 0.763 126 E HN 0.339 nan 8.360 nan 0.000 0.491 127 L N 1.015 122.092 121.223 -0.244 0.000 2.622 127 L HA -0.032 4.308 4.340 -0.000 0.000 0.233 127 L C 0.923 177.677 176.870 -0.193 0.000 1.156 127 L CA 1.061 55.793 54.840 -0.179 0.000 0.866 127 L CB -0.038 41.939 42.059 -0.137 0.000 0.980 127 L HN 0.098 nan 8.230 nan 0.000 0.448 128 N N -2.320 116.231 118.700 -0.250 0.000 2.299 128 N HA 0.081 4.821 4.740 -0.000 0.000 0.246 128 N C -0.521 174.941 175.510 -0.080 0.000 1.254 128 N CA -0.049 52.891 53.050 -0.185 0.000 0.879 128 N CB 0.645 38.889 38.487 -0.406 0.000 1.214 128 N HN 0.107 nan 8.380 nan 0.000 0.510 129 C N 1.534 120.755 119.300 -0.133 0.000 2.576 129 C HA 0.189 4.649 4.460 -0.000 0.000 0.401 129 C C 0.842 175.690 174.990 -0.236 0.000 1.314 129 C CA -0.304 58.511 59.018 -0.338 0.000 1.855 129 C CB -0.313 27.328 27.740 -0.165 0.000 2.537 129 C HN 0.341 nan 8.230 nan 0.000 0.578 130 D N 2.096 122.329 120.400 -0.278 0.000 2.369 130 D HA 0.010 4.650 4.640 -0.000 0.000 0.241 130 D C 1.413 177.651 176.300 -0.105 0.000 1.271 130 D CA 0.068 53.980 54.000 -0.145 0.000 0.942 130 D CB 0.594 41.320 40.800 -0.123 0.000 1.129 130 D HN 0.778 nan 8.370 nan 0.000 0.476 131 E N 0.257 120.418 120.200 -0.065 0.000 2.347 131 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 131 E C 0.504 177.079 176.600 -0.042 0.000 1.008 131 E CA 0.885 57.257 56.400 -0.046 0.000 0.852 131 E CB -0.269 29.412 29.700 -0.031 0.000 0.783 131 E HN 0.399 nan 8.360 nan 0.000 0.505 132 N N 0.187 118.858 118.700 -0.048 0.000 2.325 132 N HA 0.098 4.838 4.740 -0.000 0.000 0.182 132 N C 0.698 176.178 175.510 -0.051 0.000 1.088 132 N CA 0.295 53.323 53.050 -0.036 0.000 0.879 132 N CB 0.795 39.269 38.487 -0.022 0.000 0.983 132 N HN 0.354 nan 8.380 nan 0.000 0.471 133 G N 1.458 110.198 108.800 -0.100 0.000 2.141 133 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.231 133 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.231 133 G C -0.289 174.479 174.900 -0.220 0.000 0.984 133 G CA -0.210 44.807 45.100 -0.138 0.000 0.660 133 G HN 0.323 nan 8.290 nan 0.000 0.525 134 E N -0.166 119.918 120.200 -0.195 0.000 2.231 134 E HA 0.477 4.827 4.350 -0.000 0.000 0.277 134 E C 0.198 176.659 176.600 -0.232 0.000 0.999 134 E CA -0.810 55.519 56.400 -0.118 0.000 0.827 134 E CB 0.592 30.289 29.700 -0.005 0.000 1.101 134 E HN 0.502 nan 8.360 nan 0.000 0.393 135 H N 2.308 121.447 119.070 0.115 0.000 2.505 135 H HA 0.038 4.594 4.556 -0.000 0.000 0.286 135 H C 1.121 176.577 175.328 0.213 0.000 1.072 135 H CA 0.063 56.214 56.048 0.171 0.000 1.141 135 H CB 0.386 30.297 29.762 0.248 0.000 1.550 135 H HN 0.523 nan 8.280 nan 0.000 0.547 136 K N 0.711 121.243 120.400 0.220 0.000 2.281 136 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 136 K C 1.907 178.600 176.600 0.155 0.000 1.046 136 K CA 1.250 57.647 56.287 0.183 0.000 0.938 136 K CB -0.010 32.581 32.500 0.150 0.000 0.737 136 K HN 0.079 nan 8.250 nan 0.000 0.458 137 A N 0.288 123.196 122.820 0.147 0.000 2.119 137 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 137 A C 1.688 179.375 177.584 0.172 0.000 1.152 137 A CA 0.628 52.730 52.037 0.108 0.000 0.708 137 A CB -0.631 18.414 19.000 0.075 0.000 0.805 137 A HN 0.724 nan 8.150 nan 0.000 0.460 138 W N 0.684 121.999 121.300 0.024 0.000 2.699 138 W HA -0.024 4.636 4.660 -0.000 0.000 0.265 138 W C 2.260 178.786 176.519 0.012 0.000 1.210 138 W CA 1.692 59.042 57.345 0.007 0.000 1.414 138 W CB -0.114 29.349 29.460 0.004 0.000 1.043 138 W HN 0.272 nan 8.180 nan 0.000 0.599 139 T N -1.482 113.068 114.554 -0.006 0.000 2.896 139 T HA -0.113 4.236 4.350 -0.000 0.000 0.263 139 T C 1.861 176.540 174.700 -0.035 0.000 1.050 139 T CA 1.415 63.398 62.100 -0.196 0.000 1.140 139 T CB -0.486 68.377 68.868 -0.008 0.000 0.877 139 T HN 0.166 nan 8.240 nan 0.000 0.457 140 K N 1.715 122.159 120.400 0.073 0.000 2.032 140 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 140 K C -0.667 176.020 176.600 0.145 0.000 1.048 140 K CA 1.384 57.767 56.287 0.160 0.000 0.927 140 K CB -0.881 31.691 32.500 0.120 0.000 0.712 140 K HN 0.307 nan 8.250 nan 0.000 0.441 141 P HA -0.139 nan 4.420 nan 0.000 0.218 141 P C 0.904 178.249 177.300 0.075 0.000 1.149 141 P CA 1.075 64.170 63.100 -0.008 0.000 0.817 141 P CB 0.062 31.721 31.700 -0.067 0.000 0.785 142 Q N -0.605 119.192 119.800 -0.005 0.000 2.119 142 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 142 Q C 2.188 178.442 176.000 0.423 0.000 0.972 142 Q CA 1.779 57.640 55.803 0.097 0.000 0.847 142 Q CB -1.331 27.308 28.738 -0.165 0.000 0.903 142 Q HN 0.212 nan 8.270 nan 0.000 0.433 143 A N -0.025 123.057 122.820 0.437 0.000 1.930 143 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 143 A C 1.794 179.562 177.584 0.306 0.000 1.175 143 A CA 0.968 53.301 52.037 0.493 0.000 0.627 143 A CB -0.704 18.578 19.000 0.470 0.000 0.815 143 A HN 0.286 nan 8.150 nan 0.000 0.443 144 Y N -0.481 119.877 120.300 0.096 0.000 2.352 144 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 144 Y C 2.112 177.997 175.900 -0.024 0.000 1.136 144 Y CA 1.061 59.152 58.100 -0.016 0.000 1.227 144 Y CB -0.292 38.157 38.460 -0.018 0.000 0.991 144 Y HN 0.344 nan 8.280 nan 0.000 0.545 145 L N -0.777 120.552 121.223 0.177 0.000 2.056 145 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 145 L C 2.442 179.336 176.870 0.040 0.000 1.078 145 L CA 1.461 56.365 54.840 0.107 0.000 0.749 145 L CB -0.443 41.700 42.059 0.140 0.000 0.901 145 L HN 0.189 nan 8.230 nan 0.000 0.433 146 A N -0.267 122.574 122.820 0.035 0.000 1.933 146 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 146 A C 2.128 179.667 177.584 -0.075 0.000 1.175 146 A CA 1.753 53.735 52.037 -0.093 0.000 0.628 146 A CB -0.762 18.084 19.000 -0.257 0.000 0.814 146 A HN 0.483 nan 8.150 nan 0.000 0.444 147 L N 0.086 121.182 121.223 -0.211 0.000 2.056 147 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 147 L C 2.326 179.024 176.870 -0.287 0.000 1.078 147 L CA 2.280 56.784 54.840 -0.559 0.000 0.749 147 L CB -1.064 40.425 42.059 -0.951 0.000 0.901 147 L HN 0.269 nan 8.230 nan 0.000 0.433 148 G N -0.727 107.979 108.800 -0.157 0.000 2.422 148 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 148 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 148 G C 1.496 176.375 174.900 -0.036 0.000 1.146 148 G CA 0.853 45.910 45.100 -0.073 0.000 0.769 148 G HN 0.507 nan 8.290 nan 0.000 0.547 149 N N 1.205 119.873 118.700 -0.052 0.000 2.142 149 N HA 0.008 4.747 4.740 -0.000 0.000 0.186 149 N C 2.392 177.871 175.510 -0.052 0.000 1.023 149 N CA 1.620 54.640 53.050 -0.050 0.000 0.852 149 N CB -0.436 38.003 38.487 -0.080 0.000 0.998 149 N HN 0.217 nan 8.380 nan 0.000 0.424 150 A N 0.531 123.299 122.820 -0.087 0.000 1.933 150 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 150 A C 2.341 179.888 177.584 -0.062 0.000 1.175 150 A CA 0.964 52.954 52.037 -0.080 0.000 0.628 150 A CB -0.768 18.214 19.000 -0.030 0.000 0.814 150 A HN 0.370 nan 8.150 nan 0.000 0.444 151 L N -1.847 119.330 121.223 -0.077 0.000 2.141 151 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 151 L C 2.544 179.403 176.870 -0.019 0.000 1.094 151 L CA 1.709 56.505 54.840 -0.074 0.000 0.763 151 L CB -0.561 41.436 42.059 -0.103 0.000 0.908 151 L HN 0.646 nan 8.230 nan 0.000 0.437 152 H N -0.745 118.283 119.070 -0.071 0.000 2.395 152 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 152 H C 2.227 177.530 175.328 -0.042 0.000 1.070 152 H CA 1.606 57.627 56.048 -0.046 0.000 1.356 152 H CB 0.386 30.126 29.762 -0.036 0.000 1.401 152 H HN 0.118 nan 8.280 nan 0.000 0.524 153 T N 0.711 115.337 114.554 0.120 0.000 2.746 153 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 153 T C 2.057 176.768 174.700 0.018 0.000 1.039 153 T CA 1.318 63.444 62.100 0.044 0.000 1.142 153 T CB -0.220 68.630 68.868 -0.030 0.000 0.866 153 T HN 0.246 nan 8.240 nan 0.000 0.444 154 L N 0.642 121.856 121.223 -0.015 0.000 2.141 154 L HA -0.047 4.293 4.340 -0.000 0.000 0.209 154 L C 2.959 179.815 176.870 -0.024 0.000 1.094 154 L CA 0.995 55.812 54.840 -0.040 0.000 0.763 154 L CB -0.576 41.439 42.059 -0.073 0.000 0.908 154 L HN 0.235 nan 8.230 nan 0.000 0.437 155 A N 0.179 122.987 122.820 -0.020 0.000 1.930 155 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 155 A C 2.371 179.971 177.584 0.026 0.000 1.175 155 A CA 1.321 53.344 52.037 -0.023 0.000 0.627 155 A CB -0.388 18.554 19.000 -0.096 0.000 0.815 155 A HN 0.333 nan 8.150 nan 0.000 0.443 156 R N -0.729 119.807 120.500 0.059 0.000 2.148 156 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 156 R C 1.453 177.787 176.300 0.057 0.000 1.088 156 R CA 1.019 57.165 56.100 0.077 0.000 0.985 156 R CB -0.304 30.058 30.300 0.102 0.000 0.880 156 R HN 0.467 nan 8.270 nan 0.000 0.451 157 L N 0.549 121.796 121.223 0.040 0.000 2.558 157 L HA 0.084 4.424 4.340 -0.000 0.000 0.225 157 L C -0.044 176.863 176.870 0.062 0.000 1.128 157 L CA -0.020 54.843 54.840 0.038 0.000 0.868 157 L CB -0.123 41.944 42.059 0.013 0.000 1.006 157 L HN 0.258 nan 8.230 nan 0.000 0.454 158 N N 1.247 119.984 118.700 0.062 0.000 2.738 158 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 158 N C -0.451 175.120 175.510 0.102 0.000 1.047 158 N CA 0.723 53.830 53.050 0.095 0.000 0.707 158 N CB -1.074 37.489 38.487 0.126 0.000 0.937 158 N HN 0.307 nan 8.380 nan 0.000 0.545 159 I N 0.396 120.962 120.570 -0.006 0.000 2.441 159 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 159 I C 0.408 176.429 176.117 -0.161 0.000 0.994 159 I CA -0.715 60.483 61.300 -0.169 0.000 1.144 159 I CB 1.594 39.481 38.000 -0.189 0.000 1.314 159 I HN -0.118 nan 8.210 nan 0.000 0.445 160 D N 4.227 124.499 120.400 -0.213 0.000 2.339 160 D HA 0.450 5.090 4.640 -0.000 0.000 0.245 160 D C -0.295 175.937 176.300 -0.113 0.000 1.115 160 D CA 0.248 54.155 54.000 -0.155 0.000 0.917 160 D CB 1.662 42.406 40.800 -0.092 0.000 1.192 160 D HN 0.611 nan 8.370 nan 0.000 0.428 161 S N -0.705 114.893 115.700 -0.169 0.000 2.596 161 S HA 0.650 5.120 4.470 -0.000 0.000 0.270 161 S C -1.016 173.504 174.600 -0.132 0.000 1.155 161 S CA -0.836 57.316 58.200 -0.079 0.000 0.827 161 S CB 1.965 65.096 63.200 -0.114 0.000 1.130 161 S HN 0.237 nan 8.310 nan 0.000 0.467 162 T N 2.028 116.546 114.554 -0.060 0.000 2.985 162 T HA 0.504 4.854 4.350 -0.000 0.000 0.315 162 T C -0.691 173.967 174.700 -0.071 0.000 1.001 162 T CA -0.479 61.561 62.100 -0.099 0.000 1.016 162 T CB 1.337 70.141 68.868 -0.106 0.000 0.993 162 T HN 0.723 nan 8.240 nan 0.000 0.454 163 T N 4.734 119.234 114.554 -0.091 0.000 2.907 163 T HA 0.512 4.862 4.350 -0.000 0.000 0.298 163 T C 0.106 174.781 174.700 -0.041 0.000 1.017 163 T CA -0.348 61.694 62.100 -0.096 0.000 1.118 163 T CB 0.298 69.084 68.868 -0.137 0.000 0.948 163 T HN 0.463 nan 8.240 nan 0.000 0.531 164 M N 2.421 122.003 119.600 -0.029 0.000 2.124 164 M HA 0.283 4.763 4.480 -0.000 0.000 0.280 164 M C 0.577 176.886 176.300 0.016 0.000 0.954 164 M CA -0.325 54.982 55.300 0.011 0.000 0.958 164 M CB 2.342 34.972 32.600 0.049 0.000 1.611 164 M HN 0.655 nan 8.290 nan 0.000 0.449 165 E N 1.671 121.884 120.200 0.023 0.000 2.460 165 E HA 0.117 4.467 4.350 -0.000 0.000 0.200 165 E C 1.121 177.685 176.600 -0.059 0.000 1.011 165 E CA -0.182 56.244 56.400 0.043 0.000 0.912 165 E CB 0.656 30.408 29.700 0.087 0.000 0.953 165 E HN 0.896 nan 8.360 nan 0.000 0.494 166 G N 2.664 111.368 108.800 -0.161 0.000 3.213 166 G HA2 0.313 4.273 3.960 -0.000 0.000 0.263 166 G HA3 0.313 4.273 3.960 -0.000 0.000 0.263 166 G C 0.144 174.899 174.900 -0.242 0.000 0.829 166 G CA -0.044 44.673 45.100 -0.639 0.000 1.983 166 G HN 0.161 nan 8.290 nan 0.000 0.616 167 I N -3.143 117.404 120.570 -0.039 0.000 3.239 167 I HA 0.656 4.826 4.170 -0.000 0.000 0.314 167 I C -1.526 174.655 176.117 0.107 0.000 1.126 167 I CA -1.426 59.889 61.300 0.026 0.000 0.973 167 I CB 2.722 40.693 38.000 -0.048 0.000 1.252 167 I HN -0.125 nan 8.210 nan 0.000 0.463 168 D N 2.414 122.775 120.400 -0.066 0.000 2.472 168 D HA 0.413 5.053 4.640 -0.000 0.000 0.234 168 D C -2.053 174.230 176.300 -0.028 0.000 1.088 168 D CA -2.168 51.827 54.000 -0.009 0.000 0.882 168 D CB 1.780 42.539 40.800 -0.069 0.000 1.037 168 D HN 0.255 nan 8.370 nan 0.000 0.520 169 P HA -0.106 nan 4.420 nan 0.000 0.218 169 P C 1.119 178.411 177.300 -0.013 0.000 1.148 169 P CA 0.796 63.870 63.100 -0.044 0.000 0.822 169 P CB 0.610 32.258 31.700 -0.086 0.000 0.784 170 E N -0.737 119.471 120.200 0.013 0.000 2.028 170 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 170 E C 1.806 178.411 176.600 0.009 0.000 0.984 170 E CA 0.687 57.099 56.400 0.019 0.000 0.800 170 E CB -0.500 29.216 29.700 0.027 0.000 0.758 170 E HN -0.027 nan 8.360 nan 0.000 0.448 171 L N 1.140 122.358 121.223 -0.007 0.000 2.083 171 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 171 L C 2.122 178.991 176.870 -0.002 0.000 1.083 171 L CA 1.376 56.204 54.840 -0.020 0.000 0.752 171 L CB -0.506 41.524 42.059 -0.048 0.000 0.899 171 L HN 0.251 nan 8.230 nan 0.000 0.433 172 L N -1.697 119.538 121.223 0.019 0.000 2.083 172 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 172 L C 2.426 179.389 176.870 0.155 0.000 1.083 172 L CA 1.237 56.152 54.840 0.125 0.000 0.752 172 L CB -0.535 41.570 42.059 0.077 0.000 0.899 172 L HN 0.175 nan 8.230 nan 0.000 0.433 173 S N -0.927 114.819 115.700 0.077 0.000 2.447 173 S HA -0.194 4.276 4.470 -0.000 0.000 0.233 173 S C 1.822 176.455 174.600 0.056 0.000 1.006 173 S CA 1.133 59.378 58.200 0.076 0.000 0.957 173 S CB -0.016 63.215 63.200 0.052 0.000 0.773 173 S HN 0.427 nan 8.310 nan 0.000 0.507 174 E N 0.681 120.895 120.200 0.023 0.000 2.057 174 E HA 0.042 4.392 4.350 -0.000 0.000 0.190 174 E C 1.893 178.455 176.600 -0.063 0.000 0.969 174 E CA 0.539 56.932 56.400 -0.012 0.000 0.812 174 E CB -0.065 29.623 29.700 -0.020 0.000 0.777 174 E HN 0.428 nan 8.360 nan 0.000 0.455 175 I N 0.091 120.591 120.570 -0.117 0.000 2.226 175 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 175 I C 0.696 176.492 176.117 -0.534 0.000 1.100 175 I CA 0.978 62.080 61.300 -0.330 0.000 1.374 175 I CB 0.043 37.801 38.000 -0.403 0.000 1.057 175 I HN 0.068 nan 8.210 nan 0.000 0.413 176 F N 0.571 120.513 119.950 -0.013 0.000 2.942 176 F HA 0.424 4.951 4.527 -0.000 0.000 0.324 176 F C 1.598 177.395 175.800 -0.005 0.000 1.265 176 F CA -0.314 57.678 58.000 -0.012 0.000 1.255 176 F CB -0.144 38.843 39.000 -0.021 0.000 1.048 176 F HN -0.115 nan 8.300 nan 0.000 0.512 177 A N 0.084 122.940 122.820 0.060 0.000 1.884 177 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 177 A C 2.044 179.671 177.584 0.071 0.000 1.197 177 A CA 2.672 54.741 52.037 0.054 0.000 0.637 177 A CB -0.616 18.392 19.000 0.014 0.000 0.827 177 A HN 0.447 nan 8.150 nan 0.000 0.450 178 D N -1.335 119.103 120.400 0.064 0.000 2.194 178 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 178 D C 1.909 178.252 176.300 0.071 0.000 0.964 178 D CA 1.153 55.190 54.000 0.062 0.000 0.846 178 D CB -0.050 40.777 40.800 0.044 0.000 0.962 178 D HN 0.541 nan 8.370 nan 0.000 0.490 179 E N -0.437 119.817 120.200 0.090 0.000 2.107 179 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 179 E C 1.448 178.051 176.600 0.006 0.000 0.982 179 E CA 0.609 57.038 56.400 0.048 0.000 0.809 179 E CB 0.044 29.794 29.700 0.082 0.000 0.756 179 E HN 0.309 nan 8.360 nan 0.000 0.459 180 L N 0.418 121.686 121.223 0.076 0.000 2.628 180 L HA 0.163 4.503 4.340 -0.000 0.000 0.229 180 L C 0.038 177.026 176.870 0.196 0.000 1.137 180 L CA -0.214 54.687 54.840 0.102 0.000 0.909 180 L CB 0.140 42.264 42.059 0.109 0.000 1.137 180 L HN -0.124 nan 8.230 nan 0.000 0.470 181 K N 0.863 121.364 120.400 0.168 0.000 2.436 181 K HA 0.220 4.540 4.320 -0.000 0.000 0.282 181 K C 1.100 177.844 176.600 0.239 0.000 1.044 181 K CA 0.852 57.236 56.287 0.162 0.000 1.028 181 K CB 0.354 32.921 32.500 0.111 0.000 0.919 181 K HN 0.254 nan 8.250 nan 0.000 0.474 182 G N 2.169 111.065 108.800 0.160 0.000 2.157 182 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 182 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 182 G C -0.699 174.125 174.900 -0.126 0.000 0.982 182 G CA -0.223 44.904 45.100 0.045 0.000 0.650 182 G HN 0.530 nan 8.290 nan 0.000 0.527 183 Y N 0.159 120.494 120.300 0.059 0.000 2.669 183 Y HA 0.640 5.190 4.550 -0.000 0.000 0.335 183 Y C 0.200 176.127 175.900 0.045 0.000 1.116 183 Y CA -0.655 57.481 58.100 0.060 0.000 1.081 183 Y CB 1.444 39.927 38.460 0.038 0.000 1.297 183 Y HN 0.377 nan 8.280 nan 0.000 0.484 184 E N -0.327 120.000 120.200 0.211 0.000 2.393 184 E HA 0.648 4.998 4.350 -0.000 0.000 0.273 184 E C -1.824 174.787 176.600 0.017 0.000 0.918 184 E CA -1.063 55.376 56.400 0.065 0.000 0.773 184 E CB 2.413 32.140 29.700 0.044 0.000 1.275 184 E HN 0.546 nan 8.360 nan 0.000 0.451 185 C N 2.434 121.645 119.300 -0.148 0.000 2.381 185 C HA 0.425 4.885 4.460 -0.000 0.000 0.328 185 C C -0.022 174.816 174.990 -0.253 0.000 1.190 185 C CA -0.316 58.642 59.018 -0.099 0.000 1.369 185 C CB -0.079 27.633 27.740 -0.047 0.000 2.029 185 C HN 0.885 nan 8.230 nan 0.000 0.448 186 H N 2.908 122.070 119.070 0.154 0.000 2.705 186 H HA 0.313 4.869 4.556 -0.000 0.000 0.269 186 H C 0.199 175.606 175.328 0.132 0.000 0.998 186 H CA 0.532 56.673 56.048 0.154 0.000 1.193 186 H CB 1.178 31.064 29.762 0.206 0.000 1.485 186 H HN 0.450 nan 8.280 nan 0.000 0.521 187 V N 0.527 120.539 119.914 0.163 0.000 2.851 187 V HA 0.703 4.823 4.120 -0.000 0.000 0.307 187 V C -1.376 174.759 176.094 0.068 0.000 1.129 187 V CA -0.581 61.746 62.300 0.045 0.000 0.932 187 V CB 1.863 33.579 31.823 -0.178 0.000 1.024 187 V HN 0.296 nan 8.190 nan 0.000 0.426 188 A N 5.210 128.061 122.820 0.052 0.000 2.435 188 A HA 1.007 5.327 4.320 -0.000 0.000 0.296 188 A C -1.649 175.975 177.584 0.068 0.000 1.147 188 A CA -0.728 51.374 52.037 0.110 0.000 0.775 188 A CB 1.910 20.957 19.000 0.077 0.000 1.340 188 A HN 1.460 nan 8.150 nan 0.000 0.427 189 L N 0.606 121.895 121.223 0.111 0.000 2.441 189 L HA 0.732 5.072 4.340 -0.000 0.000 0.270 189 L C -0.061 176.816 176.870 0.013 0.000 0.973 189 L CA -0.038 54.830 54.840 0.046 0.000 0.842 189 L CB 1.308 43.429 42.059 0.103 0.000 1.239 189 L HN 1.037 nan 8.230 nan 0.000 0.406 190 A N 6.096 128.896 122.820 -0.033 0.000 2.327 190 A HA 0.782 5.102 4.320 -0.000 0.000 0.283 190 A C -0.350 177.153 177.584 -0.135 0.000 1.127 190 A CA -0.399 51.566 52.037 -0.119 0.000 0.810 190 A CB 0.283 19.163 19.000 -0.201 0.000 1.066 190 A HN 0.880 nan 8.150 nan 0.000 0.492 191 I N -0.812 119.650 120.570 -0.180 0.000 2.785 191 I HA 0.993 5.163 4.170 -0.000 0.000 0.302 191 I C 0.153 176.158 176.117 -0.187 0.000 1.069 191 I CA -0.429 60.790 61.300 -0.134 0.000 1.045 191 I CB 2.382 40.313 38.000 -0.116 0.000 1.236 191 I HN 1.037 nan 8.210 nan 0.000 0.429 192 G N 2.923 111.648 108.800 -0.125 0.000 2.455 192 G HA2 0.268 4.228 3.960 -0.000 0.000 0.223 192 G HA3 0.268 4.228 3.960 -0.000 0.000 0.223 192 G C -2.326 172.371 174.900 -0.337 0.000 1.226 192 G CA -0.751 44.271 45.100 -0.130 0.000 0.948 192 G HN 0.639 nan 8.290 nan 0.000 0.478 193 Y N 1.792 122.269 120.300 0.295 0.000 2.391 193 Y HA 0.510 5.060 4.550 -0.000 0.000 0.341 193 Y C 0.805 176.750 175.900 0.075 0.000 0.965 193 Y CA -0.937 57.243 58.100 0.134 0.000 1.067 193 Y CB 1.533 40.010 38.460 0.028 0.000 1.199 193 Y HN 0.765 nan 8.280 nan 0.000 0.450 194 H N 1.834 120.934 119.070 0.050 0.000 2.852 194 H HA 0.025 4.581 4.556 -0.000 0.000 0.362 194 H C -0.441 174.922 175.328 0.058 0.000 1.122 194 H CA -0.168 55.829 56.048 -0.085 0.000 1.419 194 H CB 0.646 30.376 29.762 -0.053 0.000 1.401 194 H HN 0.729 nan 8.280 nan 0.000 0.609 195 H N 3.467 122.558 119.070 0.035 0.000 2.929 195 H HA 0.028 4.584 4.556 -0.000 0.000 0.317 195 H C -1.698 173.662 175.328 0.054 0.000 1.031 195 H CA -1.685 54.384 56.048 0.034 0.000 1.466 195 H CB 1.049 30.857 29.762 0.076 0.000 1.482 195 H HN 0.493 nan 8.280 nan 0.000 0.561 196 P HA -0.148 nan 4.420 nan 0.000 0.218 196 P C 0.933 178.365 177.300 0.220 0.000 1.146 196 P CA 1.965 65.085 63.100 0.033 0.000 0.813 196 P CB 0.425 32.077 31.700 -0.080 0.000 0.778 197 S N -3.478 112.463 115.700 0.401 0.000 2.679 197 S HA 0.191 4.661 4.470 -0.000 0.000 0.258 197 S C 1.257 175.955 174.600 0.163 0.000 1.068 197 S CA -0.391 57.960 58.200 0.252 0.000 1.115 197 S CB -0.353 62.961 63.200 0.190 0.000 1.078 197 S HN 0.010 nan 8.310 nan 0.000 0.603 198 E N 1.121 121.378 120.200 0.094 0.000 2.498 198 E HA 0.149 4.499 4.350 -0.000 0.000 0.203 198 E C -0.723 175.891 176.600 0.024 0.000 1.013 198 E CA -0.043 56.292 56.400 -0.109 0.000 0.927 198 E CB 0.328 29.723 29.700 -0.508 0.000 1.012 198 E HN 0.366 nan 8.360 nan 0.000 0.482 199 D N 0.652 121.117 120.400 0.109 0.000 2.453 199 D HA -0.038 4.602 4.640 -0.000 0.000 0.223 199 D C 0.815 177.104 176.300 -0.018 0.000 1.183 199 D CA -0.408 53.612 54.000 0.033 0.000 0.933 199 D CB 0.156 41.007 40.800 0.085 0.000 1.038 199 D HN 0.157 nan 8.370 nan 0.000 0.513 200 Y N 2.865 123.178 120.300 0.022 0.000 2.333 200 Y HA -0.095 4.455 4.550 -0.000 0.000 0.290 200 Y C 1.473 177.357 175.900 -0.027 0.000 1.144 200 Y CA 0.888 58.987 58.100 -0.002 0.000 1.228 200 Y CB -0.688 37.774 38.460 0.004 0.000 0.985 200 Y HN 0.212 nan 8.280 nan 0.000 0.542 201 N N 0.958 119.345 118.700 -0.521 0.000 2.459 201 N HA -0.018 4.722 4.740 -0.000 0.000 0.181 201 N C 1.793 177.088 175.510 -0.358 0.000 1.046 201 N CA 0.926 53.797 53.050 -0.297 0.000 0.904 201 N CB -0.346 37.972 38.487 -0.281 0.000 0.964 201 N HN 0.553 nan 8.380 nan 0.000 0.444 202 A N -0.954 121.585 122.820 -0.467 0.000 2.015 202 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 202 A C 2.013 179.290 177.584 -0.510 0.000 1.163 202 A CA 1.357 52.885 52.037 -0.850 0.000 0.646 202 A CB -0.201 18.398 19.000 -0.669 0.000 0.806 202 A HN 0.268 nan 8.150 nan 0.000 0.448 203 S N -0.808 114.737 115.700 -0.259 0.000 2.540 203 S HA 0.347 4.816 4.470 -0.000 0.000 0.218 203 S C 0.370 174.907 174.600 -0.106 0.000 0.977 203 S CA -0.353 57.758 58.200 -0.148 0.000 0.918 203 S CB -0.071 63.093 63.200 -0.060 0.000 0.806 203 S HN 0.411 nan 8.310 nan 0.000 0.496 204 L N 2.609 123.768 121.223 -0.105 0.000 2.375 204 L HA 0.390 4.730 4.340 -0.000 0.000 0.271 204 L C -2.326 174.500 176.870 -0.073 0.000 1.107 204 L CA -2.057 52.755 54.840 -0.047 0.000 0.806 204 L CB -0.010 42.062 42.059 0.021 0.000 1.146 204 L HN -0.049 nan 8.230 nan 0.000 0.447 205 P HA 0.119 nan 4.420 nan 0.000 0.271 205 P C -0.888 176.393 177.300 -0.032 0.000 1.218 205 P CA -0.483 62.591 63.100 -0.043 0.000 0.780 205 P CB 0.580 32.265 31.700 -0.024 0.000 0.901 206 K N 1.175 121.554 120.400 -0.035 0.000 2.218 206 K HA 0.415 4.735 4.320 -0.000 0.000 0.276 206 K C -0.443 176.153 176.600 -0.008 0.000 1.022 206 K CA -0.251 56.026 56.287 -0.018 0.000 0.946 206 K CB 0.344 32.830 32.500 -0.023 0.000 1.000 206 K HN 0.337 nan 8.250 nan 0.000 0.468 207 S N 3.120 118.821 115.700 0.001 0.000 2.594 207 S HA 0.543 5.013 4.470 -0.000 0.000 0.296 207 S C -1.366 173.237 174.600 0.005 0.000 1.124 207 S CA -0.918 57.285 58.200 0.005 0.000 1.011 207 S CB 0.663 63.867 63.200 0.008 0.000 1.016 207 S HN 0.591 nan 8.310 nan 0.000 0.485 208 R N 2.501 123.005 120.500 0.007 0.000 2.836 208 R HA 0.463 4.803 4.340 -0.000 0.000 0.269 208 R C -0.775 175.531 176.300 0.010 0.000 1.010 208 R CA -0.922 55.182 56.100 0.006 0.000 0.930 208 R CB 1.078 31.380 30.300 0.004 0.000 1.218 208 R HN 0.638 nan 8.270 nan 0.000 0.473 209 K N 0.776 121.179 120.400 0.005 0.000 2.319 209 K HA 0.289 4.609 4.320 -0.000 0.000 0.265 209 K C 0.171 176.786 176.600 0.025 0.000 1.000 209 K CA -0.016 56.276 56.287 0.008 0.000 0.943 209 K CB 0.498 32.995 32.500 -0.005 0.000 0.950 209 K HN 0.664 nan 8.250 nan 0.000 0.485 210 A N 2.261 125.104 122.820 0.039 0.000 2.531 210 A HA -0.062 4.258 4.320 -0.000 0.000 0.236 210 A C 0.890 178.541 177.584 0.110 0.000 1.062 210 A CA -0.018 52.066 52.037 0.078 0.000 0.760 210 A CB -0.274 18.767 19.000 0.068 0.000 0.995 210 A HN 0.896 nan 8.150 nan 0.000 0.501 211 F N 1.445 121.390 119.950 -0.007 0.000 2.115 211 F HA -0.276 4.251 4.527 -0.000 0.000 0.300 211 F C 1.889 177.686 175.800 -0.006 0.000 1.092 211 F CA 2.672 60.667 58.000 -0.008 0.000 1.245 211 F CB 0.030 39.025 39.000 -0.009 0.000 0.995 211 F HN 0.775 nan 8.300 nan 0.000 0.481 212 E N 0.174 120.560 120.200 0.311 0.000 2.204 212 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 212 E C 1.671 178.299 176.600 0.046 0.000 0.989 212 E CA 1.349 57.861 56.400 0.188 0.000 0.824 212 E CB -0.345 29.449 29.700 0.155 0.000 0.756 212 E HN 0.463 nan 8.360 nan 0.000 0.477 213 D N -0.926 119.487 120.400 0.021 0.000 2.277 213 D HA -0.071 4.569 4.640 -0.000 0.000 0.208 213 D C 1.640 177.911 176.300 -0.048 0.000 0.962 213 D CA 1.017 55.012 54.000 -0.009 0.000 0.865 213 D CB 0.449 41.249 40.800 0.001 0.000 0.939 213 D HN 0.271 nan 8.370 nan 0.000 0.510 214 V N -2.405 117.448 119.914 -0.102 0.000 3.612 214 V HA 0.349 4.469 4.120 -0.000 0.000 0.268 214 V C 0.672 176.645 176.094 -0.202 0.000 1.365 214 V CA -0.215 62.005 62.300 -0.133 0.000 1.044 214 V CB 0.451 32.196 31.823 -0.130 0.000 0.820 214 V HN -0.143 nan 8.190 nan 0.000 0.444 215 I N 1.198 121.582 120.570 -0.309 0.000 2.465 215 I HA 0.607 4.776 4.170 -0.000 0.000 0.291 215 I C -0.495 175.514 176.117 -0.179 0.000 1.014 215 I CA -0.171 60.909 61.300 -0.368 0.000 1.093 215 I CB 2.192 39.663 38.000 -0.882 0.000 1.267 215 I HN -0.029 nan 8.210 nan 0.000 0.431 216 T N 6.801 121.298 114.554 -0.095 0.000 2.841 216 T HA 0.600 4.950 4.350 -0.000 0.000 0.285 216 T C -0.354 174.347 174.700 0.002 0.000 0.991 216 T CA -0.335 61.753 62.100 -0.020 0.000 0.966 216 T CB 1.176 70.032 68.868 -0.019 0.000 0.962 216 T HN 0.246 nan 8.240 nan 0.000 0.438 217 I N 4.359 124.953 120.570 0.040 0.000 2.354 217 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 217 I C -0.328 175.807 176.117 0.031 0.000 0.989 217 I CA -0.670 60.656 61.300 0.043 0.000 1.188 217 I CB 1.158 39.205 38.000 0.079 0.000 1.342 217 I HN 0.341 nan 8.210 nan 0.000 0.457 218 L N 0.000 121.235 121.223 0.020 0.000 2.949 218 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 218 L CA 0.000 54.849 54.840 0.015 0.000 0.813 218 L CB 0.000 42.064 42.059 0.008 0.000 0.961 218 L HN 0.000 nan 8.230 nan 0.000 0.502