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 2fr4_1_L DATA FIRST_RESID 2 DATA SEQUENCE LQMTQSPASL SASVGETVTI TcRASENIYS YLAWYQQKQG KSPQLLVYNA DATA SEQUENCE KTLAEGVPSR FSGSGSGTQF SLKINSLQPE DFGSYYcQHH YGTPLTFGAG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.894 176.870 0.040 0.000 1.165 2 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 2 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 3 Q N 3.585 123.408 119.800 0.039 0.000 2.293 3 Q HA 0.650 4.990 4.340 -0.000 0.000 0.251 3 Q C -0.478 175.561 176.000 0.066 0.000 0.930 3 Q CA -0.320 55.517 55.803 0.057 0.000 0.893 3 Q CB 1.605 30.371 28.738 0.048 0.000 1.215 3 Q HN 0.395 nan 8.270 nan 0.000 0.425 4 M N 2.333 121.983 119.600 0.084 0.000 2.227 4 M HA 0.324 4.804 4.480 -0.000 0.000 0.335 4 M C -0.507 175.846 176.300 0.087 0.000 1.053 4 M CA -0.486 54.863 55.300 0.081 0.000 0.973 4 M CB 1.272 33.919 32.600 0.079 0.000 1.623 4 M HN 0.647 nan 8.290 nan 0.000 0.434 5 T N 1.033 115.638 114.554 0.086 0.000 2.812 5 T HA 0.684 5.034 4.350 -0.000 0.000 0.282 5 T C -0.416 174.351 174.700 0.111 0.000 0.990 5 T CA -0.878 61.277 62.100 0.092 0.000 0.960 5 T CB 1.923 70.837 68.868 0.076 0.000 0.948 5 T HN 0.608 nan 8.240 nan 0.000 0.438 6 Q N 1.592 121.466 119.800 0.124 0.000 2.309 6 Q HA 0.669 5.009 4.340 -0.000 0.000 0.264 6 Q C -0.831 175.246 176.000 0.128 0.000 1.008 6 Q CA -0.879 55.017 55.803 0.155 0.000 0.853 6 Q CB 2.146 30.997 28.738 0.188 0.000 1.314 6 Q HN 0.770 nan 8.270 nan 0.000 0.448 7 S N 2.922 118.702 115.700 0.133 0.000 2.521 7 S HA 0.614 5.084 4.470 -0.000 0.000 0.295 7 S C -2.499 172.154 174.600 0.088 0.000 1.098 7 S CA -1.235 57.022 58.200 0.094 0.000 0.999 7 S CB 1.610 64.856 63.200 0.076 0.000 1.034 7 S HN 0.432 nan 8.310 nan 0.000 0.483 8 P HA 0.426 nan 4.420 nan 0.000 0.281 8 P C 0.367 177.701 177.300 0.056 0.000 1.264 8 P CA -0.642 62.487 63.100 0.050 0.000 0.824 8 P CB 0.868 32.588 31.700 0.034 0.000 1.092 9 A N 0.679 123.525 122.820 0.043 0.000 1.933 9 A HA 0.164 4.484 4.320 -0.000 0.000 0.218 9 A C 1.463 179.069 177.584 0.036 0.000 1.175 9 A CA 2.034 54.095 52.037 0.039 0.000 0.628 9 A CB -1.357 17.657 19.000 0.023 0.000 0.814 9 A HN 0.782 nan 8.150 nan 0.000 0.444 10 S N -1.085 114.634 115.700 0.032 0.000 2.557 10 S HA 0.667 5.137 4.470 -0.000 0.000 0.291 10 S C -0.952 173.679 174.600 0.051 0.000 1.116 10 S CA -0.503 57.723 58.200 0.043 0.000 0.992 10 S CB 1.073 64.283 63.200 0.016 0.000 1.028 10 S HN 0.854 nan 8.310 nan 0.000 0.484 11 L N 2.860 124.128 121.223 0.075 0.000 2.381 11 L HA 0.780 5.120 4.340 -0.000 0.000 0.274 11 L C -0.186 176.763 176.870 0.133 0.000 0.988 11 L CA -0.214 54.670 54.840 0.074 0.000 0.824 11 L CB 2.124 44.203 42.059 0.033 0.000 1.263 11 L HN 0.578 nan 8.230 nan 0.000 0.410 12 S N 3.841 119.633 115.700 0.153 0.000 2.457 12 S HA 0.976 5.446 4.470 -0.000 0.000 0.289 12 S C -0.190 174.534 174.600 0.206 0.000 1.163 12 S CA -0.092 58.248 58.200 0.233 0.000 1.078 12 S CB 1.448 64.821 63.200 0.288 0.000 0.987 12 S HN 1.124 nan 8.310 nan 0.000 0.482 13 A N 2.395 125.389 122.820 0.290 0.000 2.593 13 A HA 0.880 5.200 4.320 -0.000 0.000 0.290 13 A C -0.382 177.410 177.584 0.346 0.000 1.126 13 A CA -0.864 51.323 52.037 0.250 0.000 0.695 13 A CB 1.361 20.453 19.000 0.153 0.000 1.290 13 A HN 0.724 nan 8.150 nan 0.000 0.414 14 S N -0.716 115.130 115.700 0.244 0.000 2.621 14 S HA 0.566 5.036 4.470 -0.000 0.000 0.302 14 S C -0.176 174.582 174.600 0.264 0.000 1.093 14 S CA -0.484 57.819 58.200 0.172 0.000 1.017 14 S CB 1.590 64.823 63.200 0.055 0.000 1.077 14 S HN 0.745 nan 8.310 nan 0.000 0.517 15 V N 2.312 122.315 119.914 0.147 0.000 2.617 15 V HA 0.342 4.462 4.120 -0.000 0.000 0.304 15 V C 1.489 177.637 176.094 0.090 0.000 1.040 15 V CA 1.664 64.064 62.300 0.167 0.000 1.149 15 V CB 0.079 31.931 31.823 0.047 0.000 0.914 15 V HN 1.292 nan 8.190 nan 0.000 0.487 16 G N 3.375 112.220 108.800 0.075 0.000 2.199 16 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.254 16 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.254 16 G C 0.240 175.145 174.900 0.008 0.000 0.982 16 G CA 0.350 45.465 45.100 0.024 0.000 0.632 16 G HN 0.754 nan 8.290 nan 0.000 0.529 17 E N 0.635 120.852 120.200 0.027 0.000 2.319 17 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 17 E C -0.315 176.256 176.600 -0.048 0.000 1.050 17 E CA -0.134 56.267 56.400 0.002 0.000 0.878 17 E CB 0.676 30.396 29.700 0.034 0.000 1.066 17 E HN 0.091 nan 8.360 nan 0.000 0.406 18 T N 2.357 116.872 114.554 -0.065 0.000 2.824 18 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 18 T C -0.704 173.929 174.700 -0.111 0.000 0.995 18 T CA -0.648 61.388 62.100 -0.107 0.000 1.009 18 T CB 1.083 69.893 68.868 -0.096 0.000 0.955 18 T HN 0.393 nan 8.240 nan 0.000 0.452 19 V N 0.679 120.496 119.914 -0.161 0.000 3.130 19 V HA 0.958 5.078 4.120 -0.000 0.000 0.310 19 V C -0.728 175.252 176.094 -0.190 0.000 1.158 19 V CA -0.827 61.377 62.300 -0.160 0.000 1.029 19 V CB 2.298 34.010 31.823 -0.185 0.000 1.057 19 V HN 0.798 nan 8.190 nan 0.000 0.436 20 T N 4.027 118.485 114.554 -0.161 0.000 2.971 20 T HA 0.723 5.073 4.350 -0.000 0.000 0.304 20 T C -0.499 174.115 174.700 -0.143 0.000 1.038 20 T CA -0.239 61.759 62.100 -0.169 0.000 1.007 20 T CB 1.260 70.059 68.868 -0.115 0.000 1.055 20 T HN 1.108 nan 8.240 nan 0.000 0.451 21 I N 0.089 120.546 120.570 -0.189 0.000 2.892 21 I HA 0.924 5.093 4.170 -0.000 0.000 0.306 21 I C -0.274 175.855 176.117 0.019 0.000 1.078 21 I CA -1.014 60.231 61.300 -0.092 0.000 1.032 21 I CB 2.602 40.532 38.000 -0.118 0.000 1.229 21 I HN 0.673 nan 8.210 nan 0.000 0.435 22 T N 0.593 115.264 114.554 0.195 0.000 2.916 22 T HA 0.625 4.975 4.350 -0.000 0.000 0.292 22 T C -1.000 173.968 174.700 0.447 0.000 1.055 22 T CA -0.764 61.526 62.100 0.317 0.000 1.009 22 T CB 1.594 70.567 68.868 0.176 0.000 1.118 22 T HN 0.946 nan 8.240 nan 0.000 0.497 23 c N 2.372 121.238 118.600 0.442 0.000 2.516 23 c HA 0.714 5.284 4.570 -0.000 0.000 0.338 23 c C -0.585 173.672 174.090 0.279 0.000 1.132 23 c CA -0.539 55.958 56.329 0.280 0.000 1.310 23 c CB 0.417 42.945 42.510 0.031 0.000 1.898 23 c HN 1.022 nan 8.230 nan 0.000 0.452 24 R N 3.654 124.267 120.500 0.188 0.000 2.445 24 R HA 0.714 5.054 4.340 -0.000 0.000 0.308 24 R C -0.243 176.138 176.300 0.135 0.000 0.961 24 R CA -0.143 56.058 56.100 0.168 0.000 0.862 24 R CB 1.972 32.334 30.300 0.103 0.000 1.144 24 R HN 0.888 nan 8.270 nan 0.000 0.447 25 A N 1.351 124.263 122.820 0.154 0.000 2.306 25 A HA 0.222 4.542 4.320 -0.000 0.000 0.314 25 A C 1.114 178.728 177.584 0.051 0.000 1.164 25 A CA -0.420 51.670 52.037 0.089 0.000 0.822 25 A CB 1.029 20.084 19.000 0.091 0.000 1.130 25 A HN 0.880 nan 8.150 nan 0.000 0.496 26 S N 1.144 116.862 115.700 0.029 0.000 2.423 26 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 26 S C 0.508 175.109 174.600 0.002 0.000 1.014 26 S CA 1.087 59.297 58.200 0.017 0.000 0.965 26 S CB -0.440 62.770 63.200 0.018 0.000 0.785 26 S HN 0.862 nan 8.310 nan 0.000 0.495 27 E N 0.398 120.593 120.200 -0.009 0.000 2.433 27 E HA 0.462 4.812 4.350 -0.000 0.000 0.273 27 E C -1.143 175.436 176.600 -0.034 0.000 0.950 27 E CA -1.288 55.100 56.400 -0.020 0.000 0.796 27 E CB 0.257 29.949 29.700 -0.013 0.000 1.330 27 E HN 0.057 nan 8.360 nan 0.000 0.455 28 N N 0.787 119.444 118.700 -0.073 0.000 2.458 28 N HA 0.005 4.745 4.740 -0.000 0.000 0.258 28 N C 0.275 175.685 175.510 -0.166 0.000 1.219 28 N CA 0.229 53.171 53.050 -0.180 0.000 0.902 28 N CB 0.364 38.655 38.487 -0.326 0.000 1.076 28 N HN 0.667 nan 8.380 nan 0.000 0.455 29 I N -0.223 120.223 120.570 -0.207 0.000 3.994 29 I HA 0.272 4.442 4.170 -0.000 0.000 0.323 29 I C -0.404 175.529 176.117 -0.306 0.000 1.501 29 I CA -0.610 60.587 61.300 -0.172 0.000 1.112 29 I CB -0.404 37.573 38.000 -0.039 0.000 1.254 29 I HN 0.500 nan 8.210 nan 0.000 0.495 30 Y N 2.048 122.123 120.300 -0.374 0.000 2.851 30 Y HA -0.446 4.104 4.550 -0.000 0.000 0.469 30 Y C 1.970 177.661 175.900 -0.348 0.000 1.167 30 Y CA 2.223 60.028 58.100 -0.492 0.000 2.635 30 Y CB -1.563 36.352 38.460 -0.908 0.000 1.196 30 Y HN 0.434 nan 8.280 nan 0.000 0.625 31 S N -1.404 114.013 115.700 -0.471 0.000 2.554 31 S HA 0.281 4.751 4.470 -0.000 0.000 0.226 31 S C -0.519 173.981 174.600 -0.166 0.000 0.980 31 S CA -0.105 57.995 58.200 -0.166 0.000 0.939 31 S CB -0.121 63.006 63.200 -0.122 0.000 0.832 31 S HN 0.376 nan 8.310 nan 0.000 0.486 32 Y N 2.206 122.401 120.300 -0.176 0.000 2.736 32 Y HA 0.703 5.253 4.550 -0.000 0.000 0.339 32 Y C -0.282 175.193 175.900 -0.708 0.000 1.301 32 Y CA -1.827 55.868 58.100 -0.675 0.000 1.676 32 Y CB -0.407 37.693 38.460 -0.601 0.000 1.725 32 Y HN 0.263 nan 8.280 nan 0.000 0.466 33 L N 1.487 122.514 121.223 -0.328 0.000 2.436 33 L HA 0.946 5.286 4.340 -0.000 0.000 0.268 33 L C -0.793 176.063 176.870 -0.023 0.000 0.974 33 L CA -0.658 53.974 54.840 -0.346 0.000 0.826 33 L CB 1.618 43.060 42.059 -1.028 0.000 1.291 33 L HN 0.335 nan 8.230 nan 0.000 0.406 34 A N 3.485 126.299 122.820 -0.009 0.000 2.337 34 A HA 0.807 5.127 4.320 -0.000 0.000 0.331 34 A C -1.950 175.482 177.584 -0.252 0.000 1.137 34 A CA -0.421 51.598 52.037 -0.030 0.000 0.807 34 A CB 0.735 19.741 19.000 0.010 0.000 1.250 34 A HN 0.732 nan 8.150 nan 0.000 0.468 35 W N 0.201 121.399 121.300 -0.170 0.000 2.656 35 W HA 0.639 5.298 4.660 -0.000 0.000 0.327 35 W C -1.226 175.071 176.519 -0.371 0.000 1.041 35 W CA 0.044 57.340 57.345 -0.081 0.000 1.229 35 W CB 1.484 30.965 29.460 0.035 0.000 1.397 35 W HN 0.604 nan 8.180 nan 0.000 0.479 36 Y N 1.251 121.811 120.300 0.434 0.000 2.468 36 Y HA 0.407 4.957 4.550 -0.000 0.000 0.342 36 Y C 0.092 176.125 175.900 0.223 0.000 1.021 36 Y CA -1.313 56.961 58.100 0.290 0.000 1.079 36 Y CB 1.930 40.560 38.460 0.283 0.000 1.226 36 Y HN 0.294 nan 8.280 nan 0.000 0.460 37 Q N 2.310 122.202 119.800 0.154 0.000 2.309 37 Q HA 0.405 4.745 4.340 -0.000 0.000 0.264 37 Q C -1.518 174.449 176.000 -0.055 0.000 1.008 37 Q CA -0.910 54.777 55.803 -0.194 0.000 0.853 37 Q CB 1.875 30.444 28.738 -0.281 0.000 1.314 37 Q HN 0.803 nan 8.270 nan 0.000 0.448 38 Q N 3.391 123.119 119.800 -0.121 0.000 2.294 38 Q HA 0.325 4.665 4.340 -0.000 0.000 0.264 38 Q C -1.405 174.569 176.000 -0.045 0.000 0.992 38 Q CA -0.477 55.323 55.803 -0.006 0.000 0.747 38 Q CB 1.419 30.234 28.738 0.128 0.000 1.262 38 Q HN 0.504 nan 8.270 nan 0.000 0.452 39 K N 1.634 122.023 120.400 -0.019 0.000 2.126 39 K HA 0.128 4.448 4.320 -0.000 0.000 0.257 39 K C -0.199 176.418 176.600 0.029 0.000 1.007 39 K CA -0.637 55.656 56.287 0.009 0.000 0.928 39 K CB 0.711 33.227 32.500 0.026 0.000 1.013 39 K HN 0.468 nan 8.250 nan 0.000 0.473 40 Q N 0.632 120.458 119.800 0.044 0.000 2.255 40 Q HA 0.046 4.386 4.340 -0.000 0.000 0.280 40 Q C 0.577 176.597 176.000 0.035 0.000 1.068 40 Q CA 1.545 57.375 55.803 0.046 0.000 0.911 40 Q CB -0.041 28.729 28.738 0.054 0.000 1.157 40 Q HN 0.802 nan 8.270 nan 0.000 0.380 41 G N 3.315 112.134 108.800 0.031 0.000 2.148 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 41 G C -0.088 174.821 174.900 0.014 0.000 0.981 41 G CA 0.524 45.637 45.100 0.021 0.000 0.670 41 G HN 0.538 nan 8.290 nan 0.000 0.528 42 K N -0.154 120.254 120.400 0.014 0.000 2.352 42 K HA 0.615 4.935 4.320 -0.000 0.000 0.240 42 K C 0.140 176.741 176.600 0.001 0.000 1.017 42 K CA -0.599 55.693 56.287 0.009 0.000 0.851 42 K CB 1.610 34.119 32.500 0.015 0.000 1.261 42 K HN 0.109 nan 8.250 nan 0.000 0.451 43 S N 2.272 117.970 115.700 -0.004 0.000 2.585 43 S HA 0.211 4.681 4.470 -0.000 0.000 0.273 43 S C -2.260 172.340 174.600 0.001 0.000 1.339 43 S CA -0.954 57.237 58.200 -0.015 0.000 1.028 43 S CB 0.313 63.505 63.200 -0.015 0.000 0.906 43 S HN 0.334 nan 8.310 nan 0.000 0.528 44 P HA 0.245 nan 4.420 nan 0.000 0.272 44 P C -0.794 176.566 177.300 0.100 0.000 1.240 44 P CA -0.308 62.824 63.100 0.053 0.000 0.791 44 P CB 0.415 32.116 31.700 0.001 0.000 0.978 45 Q N 0.124 120.025 119.800 0.168 0.000 2.359 45 Q HA 0.462 4.802 4.340 -0.000 0.000 0.274 45 Q C -1.182 174.952 176.000 0.223 0.000 1.074 45 Q CA -1.143 54.753 55.803 0.155 0.000 0.810 45 Q CB 2.202 30.973 28.738 0.055 0.000 1.342 45 Q HN 0.261 nan 8.270 nan 0.000 0.427 46 L N 2.875 124.209 121.223 0.184 0.000 2.380 46 L HA 0.163 4.503 4.340 -0.000 0.000 0.273 46 L C -0.393 176.431 176.870 -0.076 0.000 1.138 46 L CA 0.810 55.631 54.840 -0.031 0.000 0.832 46 L CB 0.366 42.434 42.059 0.015 0.000 1.124 46 L HN 0.811 nan 8.230 nan 0.000 0.454 47 L N 4.457 125.594 121.223 -0.144 0.000 2.433 47 L HA 0.337 4.677 4.340 -0.000 0.000 0.200 47 L C -0.319 176.522 176.870 -0.049 0.000 1.059 47 L CA 0.018 54.778 54.840 -0.135 0.000 0.835 47 L CB 0.236 42.179 42.059 -0.192 0.000 1.076 47 L HN 0.395 nan 8.230 nan 0.000 0.481 48 V N -0.491 119.428 119.914 0.008 0.000 2.808 48 V HA 0.383 4.503 4.120 -0.000 0.000 0.308 48 V C -1.427 174.738 176.094 0.118 0.000 1.099 48 V CA -0.792 61.546 62.300 0.063 0.000 0.920 48 V CB 1.836 33.772 31.823 0.188 0.000 1.014 48 V HN 0.214 nan 8.190 nan 0.000 0.425 49 Y N 1.345 121.675 120.300 0.051 0.000 2.576 49 Y HA 0.750 5.300 4.550 -0.000 0.000 0.346 49 Y C 0.276 176.293 175.900 0.195 0.000 1.018 49 Y CA -1.486 56.651 58.100 0.061 0.000 1.050 49 Y CB 1.201 39.608 38.460 -0.089 0.000 1.280 49 Y HN 0.555 nan 8.280 nan 0.000 0.474 50 N N 0.899 119.955 118.700 0.592 0.000 2.740 50 N HA -0.248 4.492 4.740 -0.000 0.000 0.248 50 N C 0.565 176.219 175.510 0.240 0.000 1.062 50 N CA 1.694 55.026 53.050 0.470 0.000 0.704 50 N CB -1.139 37.611 38.487 0.438 0.000 0.968 50 N HN 1.824 nan 8.380 nan 0.000 0.547 51 A N -1.191 121.768 122.820 0.232 0.000 2.624 51 A HA -0.315 4.005 4.320 -0.000 0.000 0.235 51 A C 1.279 179.019 177.584 0.260 0.000 0.588 51 A CA 2.428 54.629 52.037 0.274 0.000 1.172 51 A CB -1.445 17.758 19.000 0.338 0.000 1.370 51 A HN 1.052 nan 8.150 nan 0.000 0.695 52 K N -0.478 120.001 120.400 0.132 0.000 2.614 52 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 52 K C -0.525 176.049 176.600 -0.044 0.000 1.338 52 K CA 1.001 57.328 56.287 0.066 0.000 1.066 52 K CB -0.566 31.976 32.500 0.069 0.000 1.119 52 K HN 0.515 nan 8.250 nan 0.000 0.609 53 T N 2.920 117.368 114.554 -0.178 0.000 2.743 53 T HA 0.354 4.703 4.350 -0.000 0.000 0.293 53 T C -0.279 174.163 174.700 -0.430 0.000 0.945 53 T CA -0.477 61.402 62.100 -0.368 0.000 1.030 53 T CB 1.006 69.478 68.868 -0.659 0.000 0.912 53 T HN 0.023 nan 8.240 nan 0.000 0.483 54 L N 3.606 124.699 121.223 -0.216 0.000 2.410 54 L HA 0.441 4.781 4.340 -0.000 0.000 0.273 54 L C 0.865 177.697 176.870 -0.063 0.000 1.152 54 L CA 0.049 54.825 54.840 -0.107 0.000 0.855 54 L CB -0.129 41.916 42.059 -0.022 0.000 1.129 54 L HN 0.832 nan 8.230 nan 0.000 0.463 55 A N 4.371 127.216 122.820 0.041 0.000 2.386 55 A HA 0.176 4.496 4.320 -0.000 0.000 0.246 55 A C 0.345 177.986 177.584 0.096 0.000 1.089 55 A CA -0.433 51.708 52.037 0.172 0.000 0.790 55 A CB -0.045 19.043 19.000 0.145 0.000 1.042 55 A HN 0.722 nan 8.150 nan 0.000 0.497 56 E N -0.419 119.843 120.200 0.103 0.000 2.452 56 E HA 0.294 4.644 4.350 -0.000 0.000 0.261 56 E C 1.199 177.827 176.600 0.047 0.000 0.987 56 E CA 1.218 57.657 56.400 0.066 0.000 0.926 56 E CB 0.289 30.023 29.700 0.057 0.000 0.934 56 E HN 1.260 nan 8.360 nan 0.000 0.452 57 G N 2.002 110.828 108.800 0.043 0.000 2.253 57 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 57 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 57 G C 0.415 175.341 174.900 0.043 0.000 0.998 57 G CA 0.176 45.299 45.100 0.039 0.000 0.621 57 G HN 0.446 nan 8.290 nan 0.000 0.524 58 V N 3.403 123.338 119.914 0.036 0.000 2.521 58 V HA 0.368 4.488 4.120 -0.000 0.000 0.286 58 V C -0.997 175.162 176.094 0.108 0.000 1.034 58 V CA -0.914 61.405 62.300 0.032 0.000 1.045 58 V CB 0.796 32.599 31.823 -0.032 0.000 0.974 58 V HN 0.247 nan 8.190 nan 0.000 0.480 59 P HA 0.152 nan 4.420 nan 0.000 0.266 59 P C 0.809 178.236 177.300 0.212 0.000 1.193 59 P CA 0.313 63.536 63.100 0.205 0.000 0.770 59 P CB 0.537 32.389 31.700 0.253 0.000 0.836 60 S N 2.594 118.359 115.700 0.107 0.000 2.547 60 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 60 S C 1.612 176.229 174.600 0.028 0.000 0.980 60 S CA 0.830 59.070 58.200 0.067 0.000 0.941 60 S CB -0.751 62.467 63.200 0.030 0.000 0.763 60 S HN 0.588 nan 8.310 nan 0.000 0.532 61 R N -0.637 119.853 120.500 -0.017 0.000 2.237 61 R HA 0.113 4.453 4.340 -0.000 0.000 0.219 61 R C -0.521 175.610 176.300 -0.283 0.000 1.080 61 R CA 0.291 56.284 56.100 -0.179 0.000 0.995 61 R CB -0.515 29.616 30.300 -0.282 0.000 0.875 61 R HN 0.352 nan 8.270 nan 0.000 0.462 62 F N 1.066 120.981 119.950 -0.058 0.000 2.394 62 F HA 0.352 4.878 4.527 -0.000 0.000 0.340 62 F C 0.333 176.077 175.800 -0.094 0.000 1.105 62 F CA -0.492 57.454 58.000 -0.090 0.000 1.124 62 F CB 1.861 40.826 39.000 -0.058 0.000 1.145 62 F HN -0.079 nan 8.300 nan 0.000 0.505 63 S N 1.988 117.709 115.700 0.035 0.000 2.619 63 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 63 S C -0.529 174.034 174.600 -0.062 0.000 1.150 63 S CA -0.538 57.653 58.200 -0.016 0.000 0.978 63 S CB 1.088 64.260 63.200 -0.046 0.000 1.041 63 S HN 0.931 nan 8.310 nan 0.000 0.485 64 G N 1.971 110.761 108.800 -0.016 0.000 2.417 64 G HA2 0.738 4.698 3.960 -0.000 0.000 0.334 64 G HA3 0.738 4.698 3.960 -0.000 0.000 0.334 64 G C -0.663 174.289 174.900 0.086 0.000 1.150 64 G CA -0.455 44.665 45.100 0.032 0.000 0.923 64 G HN 1.376 nan 8.290 nan 0.000 0.485 65 S N -1.110 114.685 115.700 0.157 0.000 2.588 65 S HA 0.934 5.404 4.470 -0.000 0.000 0.269 65 S C -0.235 174.479 174.600 0.190 0.000 1.157 65 S CA -0.120 58.158 58.200 0.130 0.000 0.824 65 S CB 1.638 64.864 63.200 0.044 0.000 1.126 65 S HN 2.568 nan 8.310 nan 0.000 0.464 66 G N -0.078 108.758 108.800 0.060 0.000 2.392 66 G HA2 0.479 4.439 3.960 -0.000 0.000 0.677 66 G HA3 0.479 4.439 3.960 -0.000 0.000 0.677 66 G C -0.663 174.090 174.900 -0.245 0.000 1.334 66 G CA 0.160 45.152 45.100 -0.181 0.000 0.961 66 G HN 2.366 nan 8.290 nan 0.000 0.616 67 S N -0.924 114.428 115.700 -0.579 0.000 2.587 67 S HA 0.986 5.455 4.470 -0.000 0.000 0.269 67 S C 0.944 175.243 174.600 -0.502 0.000 1.154 67 S CA 0.803 58.764 58.200 -0.398 0.000 0.824 67 S CB 1.293 64.414 63.200 -0.132 0.000 1.118 67 S HN 3.146 nan 8.310 nan 0.000 0.462 68 G N 1.440 110.095 108.800 -0.241 0.000 3.594 68 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.285 68 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.285 68 G C 0.849 175.685 174.900 -0.106 0.000 1.551 68 G CA 1.295 46.253 45.100 -0.235 0.000 1.061 68 G HN 2.267 nan 8.290 nan 0.000 0.624 69 T N -2.657 111.793 114.554 -0.174 0.000 2.986 69 T HA 0.678 5.028 4.350 -0.000 0.000 0.264 69 T C 0.909 175.584 174.700 -0.041 0.000 0.964 69 T CA 1.860 63.963 62.100 0.004 0.000 0.895 69 T CB 0.544 69.402 68.868 -0.017 0.000 1.163 69 T HN 1.964 nan 8.240 nan 0.000 0.517 70 Q N 0.443 120.003 119.800 -0.399 0.000 2.333 70 Q HA 0.749 5.089 4.340 -0.000 0.000 0.268 70 Q C -1.292 174.355 176.000 -0.588 0.000 1.007 70 Q CA -0.884 54.753 55.803 -0.277 0.000 0.810 70 Q CB 0.983 29.623 28.738 -0.162 0.000 1.264 70 Q HN 0.529 nan 8.270 nan 0.000 0.452 71 F N 0.144 120.162 119.950 0.113 0.000 2.603 71 F HA 0.837 5.364 4.527 -0.000 0.000 0.317 71 F C 0.337 176.327 175.800 0.317 0.000 1.066 71 F CA -0.886 57.239 58.000 0.209 0.000 0.941 71 F CB 3.044 42.179 39.000 0.225 0.000 1.291 71 F HN 0.472 nan 8.300 nan 0.000 0.472 72 S N 1.687 117.680 115.700 0.489 0.000 2.546 72 S HA 0.642 5.112 4.470 -0.000 0.000 0.272 72 S C -1.924 172.638 174.600 -0.064 0.000 1.140 72 S CA -0.495 57.836 58.200 0.218 0.000 0.920 72 S CB 2.075 65.314 63.200 0.064 0.000 1.083 72 S HN 0.515 nan 8.310 nan 0.000 0.476 73 L N 3.294 124.175 121.223 -0.570 0.000 2.313 73 L HA 0.650 4.990 4.340 -0.000 0.000 0.283 73 L C -0.548 176.044 176.870 -0.463 0.000 1.013 73 L CA -0.122 54.225 54.840 -0.821 0.000 0.816 73 L CB 1.103 42.193 42.059 -1.615 0.000 1.236 73 L HN 0.603 nan 8.230 nan 0.000 0.419 74 K N 5.492 125.708 120.400 -0.306 0.000 2.244 74 K HA 0.637 4.957 4.320 -0.000 0.000 0.260 74 K C -1.437 175.004 176.600 -0.266 0.000 0.951 74 K CA -0.565 55.574 56.287 -0.247 0.000 0.826 74 K CB 1.112 33.512 32.500 -0.167 0.000 1.108 74 K HN 0.679 nan 8.250 nan 0.000 0.433 75 I N 3.205 123.577 120.570 -0.331 0.000 2.389 75 I HA 0.223 4.392 4.170 -0.000 0.000 0.288 75 I C -0.737 175.175 176.117 -0.341 0.000 0.999 75 I CA -0.976 60.050 61.300 -0.456 0.000 1.129 75 I CB 1.750 39.404 38.000 -0.577 0.000 1.288 75 I HN 0.513 nan 8.210 nan 0.000 0.444 76 N N 3.769 122.280 118.700 -0.315 0.000 2.414 76 N HA 0.258 4.998 4.740 -0.000 0.000 0.256 76 N C -0.314 175.083 175.510 -0.189 0.000 1.029 76 N CA 0.329 53.255 53.050 -0.205 0.000 0.948 76 N CB 0.984 39.378 38.487 -0.155 0.000 1.102 76 N HN 0.583 nan 8.380 nan 0.000 0.496 77 S N 1.722 117.339 115.700 -0.138 0.000 3.634 77 S HA -0.172 4.298 4.470 -0.000 0.000 0.501 77 S C -0.019 174.516 174.600 -0.107 0.000 0.789 77 S CA -0.323 57.821 58.200 -0.093 0.000 1.378 77 S CB -1.103 62.054 63.200 -0.070 0.000 0.896 77 S HN 0.494 nan 8.310 nan 0.000 0.703 78 L N 3.658 124.824 121.223 -0.095 0.000 2.529 78 L HA 0.085 4.425 4.340 -0.000 0.000 0.287 78 L C 1.206 178.116 176.870 0.067 0.000 1.241 78 L CA 0.729 55.524 54.840 -0.074 0.000 0.857 78 L CB 0.261 42.282 42.059 -0.064 0.000 1.113 78 L HN 0.570 nan 8.230 nan 0.000 0.504 79 Q N 3.417 123.274 119.800 0.096 0.000 2.297 79 Q HA 0.286 4.626 4.340 -0.000 0.000 0.269 79 Q C -1.783 174.394 176.000 0.296 0.000 1.051 79 Q CA -1.909 53.986 55.803 0.154 0.000 0.869 79 Q CB 1.493 30.287 28.738 0.093 0.000 1.346 79 Q HN 0.297 nan 8.270 nan 0.000 0.457 80 P HA -0.288 nan 4.420 nan 0.000 0.217 80 P C 1.012 178.470 177.300 0.263 0.000 1.158 80 P CA 1.695 64.904 63.100 0.182 0.000 0.887 80 P CB 0.164 31.908 31.700 0.072 0.000 0.792 81 E N -0.681 119.642 120.200 0.205 0.000 2.268 81 E HA -0.174 4.175 4.350 -0.000 0.000 0.195 81 E C 0.803 177.547 176.600 0.239 0.000 0.995 81 E CA 1.141 57.656 56.400 0.191 0.000 0.836 81 E CB -1.057 28.730 29.700 0.145 0.000 0.763 81 E HN 0.304 nan 8.360 nan 0.000 0.491 82 D N 0.439 121.005 120.400 0.278 0.000 2.363 82 D HA -0.014 4.625 4.640 -0.000 0.000 0.220 82 D C -0.227 176.174 176.300 0.168 0.000 0.994 82 D CA 0.316 54.468 54.000 0.252 0.000 0.890 82 D CB -0.418 40.445 40.800 0.106 0.000 0.906 82 D HN 0.167 nan 8.370 nan 0.000 0.530 83 F N 0.953 121.007 119.950 0.173 0.000 2.567 83 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 83 F C 1.362 177.239 175.800 0.129 0.000 1.229 83 F CA -0.305 57.790 58.000 0.159 0.000 1.228 83 F CB 0.726 39.787 39.000 0.101 0.000 1.568 83 F HN -0.182 nan 8.300 nan 0.000 0.634 84 G N 0.173 109.093 108.800 0.200 0.000 2.871 84 G HA2 0.434 4.394 3.960 -0.000 0.000 0.282 84 G HA3 0.434 4.394 3.960 -0.000 0.000 0.282 84 G C -1.240 173.661 174.900 0.001 0.000 1.212 84 G CA -0.628 44.516 45.100 0.073 0.000 0.812 84 G HN 0.157 nan 8.290 nan 0.000 0.547 85 S N -0.695 114.918 115.700 -0.145 0.000 2.578 85 S HA 0.660 5.130 4.470 -0.000 0.000 0.283 85 S C -1.598 172.704 174.600 -0.497 0.000 1.195 85 S CA -0.120 57.950 58.200 -0.217 0.000 1.050 85 S CB 0.862 63.934 63.200 -0.214 0.000 1.012 85 S HN 0.326 nan 8.310 nan 0.000 0.511 86 Y N 1.501 121.686 120.300 -0.192 0.000 2.331 86 Y HA 0.466 5.016 4.550 -0.000 0.000 0.334 86 Y C -0.837 175.011 175.900 -0.087 0.000 0.960 86 Y CA -0.720 57.381 58.100 0.002 0.000 1.130 86 Y CB 0.973 39.501 38.460 0.114 0.000 1.164 86 Y HN 0.573 nan 8.280 nan 0.000 0.458 87 Y N 1.978 122.554 120.300 0.460 0.000 2.393 87 Y HA 0.527 5.077 4.550 -0.000 0.000 0.341 87 Y C 0.229 176.355 175.900 0.377 0.000 0.988 87 Y CA -1.373 56.965 58.100 0.396 0.000 1.078 87 Y CB 1.292 39.952 38.460 0.332 0.000 1.203 87 Y HN 0.719 nan 8.280 nan 0.000 0.453 88 c N 2.059 120.750 118.600 0.151 0.000 2.398 88 c HA 0.775 5.345 4.570 -0.000 0.000 0.364 88 c C -0.479 173.567 174.090 -0.073 0.000 1.219 88 c CA -0.525 55.579 56.329 -0.375 0.000 2.312 88 c CB 0.971 42.855 42.510 -1.042 0.000 2.428 88 c HN 0.929 nan 8.230 nan 0.000 0.564 89 Q N 1.519 121.205 119.800 -0.189 0.000 2.268 89 Q HA 0.339 4.679 4.340 -0.000 0.000 0.266 89 Q C -1.046 174.815 176.000 -0.231 0.000 1.006 89 Q CA -0.230 55.378 55.803 -0.325 0.000 0.824 89 Q CB 1.517 29.870 28.738 -0.642 0.000 1.306 89 Q HN 1.076 nan 8.270 nan 0.000 0.424 90 H N 1.179 120.114 119.070 -0.226 0.000 2.629 90 H HA 0.317 4.873 4.556 -0.000 0.000 0.357 90 H C -0.591 174.723 175.328 -0.023 0.000 1.121 90 H CA 0.150 56.102 56.048 -0.160 0.000 1.406 90 H CB 0.583 30.273 29.762 -0.120 0.000 1.456 90 H HN 0.728 nan 8.280 nan 0.000 0.579 91 H N 1.251 120.419 119.070 0.163 0.000 2.591 91 H HA 0.161 4.716 4.556 -0.000 0.000 0.241 91 H C -1.390 174.101 175.328 0.271 0.000 1.292 91 H CA -0.800 55.306 56.048 0.096 0.000 1.022 91 H CB -0.820 28.948 29.762 0.010 0.000 1.875 91 H HN 0.732 nan 8.280 nan 0.000 0.570 92 Y N 2.208 122.702 120.300 0.323 0.000 2.804 92 Y HA 0.434 4.984 4.550 -0.000 0.000 0.330 92 Y C 0.922 176.932 175.900 0.183 0.000 1.092 92 Y CA 0.003 58.237 58.100 0.223 0.000 1.315 92 Y CB -0.300 38.330 38.460 0.282 0.000 1.188 92 Y HN 0.853 nan 8.280 nan 0.000 0.512 93 G N 3.057 111.898 108.800 0.069 0.000 2.552 93 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.265 93 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.265 93 G C -0.346 174.559 174.900 0.008 0.000 1.234 93 G CA 0.050 45.118 45.100 -0.052 0.000 0.944 93 G HN 1.008 nan 8.290 nan 0.000 0.568 94 T N -0.979 113.560 114.554 -0.024 0.000 2.883 94 T HA 0.750 5.100 4.350 -0.000 0.000 0.296 94 T C -2.545 172.158 174.700 0.005 0.000 1.117 94 T CA -0.318 61.779 62.100 -0.004 0.000 1.006 94 T CB 1.950 70.800 68.868 -0.030 0.000 1.191 94 T HN 1.012 nan 8.240 nan 0.000 0.508 95 P HA 0.356 nan 4.420 nan 0.000 0.271 95 P C -0.570 176.715 177.300 -0.025 0.000 1.216 95 P CA -0.584 62.516 63.100 0.001 0.000 0.776 95 P CB 0.535 32.242 31.700 0.011 0.000 0.881 96 L N 2.120 123.243 121.223 -0.167 0.000 2.426 96 L HA 0.335 4.675 4.340 -0.000 0.000 0.271 96 L C 1.054 177.715 176.870 -0.348 0.000 1.169 96 L CA 0.044 54.615 54.840 -0.448 0.000 0.836 96 L CB 0.496 42.312 42.059 -0.404 0.000 1.112 96 L HN 0.598 nan 8.230 nan 0.000 0.465 97 T N -0.773 113.490 114.554 -0.485 0.000 2.916 97 T HA 0.598 4.948 4.350 -0.000 0.000 0.298 97 T C -0.731 173.828 174.700 -0.236 0.000 1.031 97 T CA -0.671 61.332 62.100 -0.162 0.000 0.993 97 T CB 1.211 70.116 68.868 0.062 0.000 1.045 97 T HN 0.129 nan 8.240 nan 0.000 0.454 98 F N 1.245 121.164 119.950 -0.053 0.000 2.425 98 F HA 0.658 5.185 4.527 -0.000 0.000 0.331 98 F C 1.441 177.264 175.800 0.039 0.000 1.085 98 F CA -0.289 57.696 58.000 -0.026 0.000 1.028 98 F CB 1.440 40.389 39.000 -0.086 0.000 1.177 98 F HN 1.015 nan 8.300 nan 0.000 0.487 99 G N 0.566 109.521 108.800 0.258 0.000 2.664 99 G HA2 0.336 4.296 3.960 -0.000 0.000 0.242 99 G HA3 0.336 4.296 3.960 -0.000 0.000 0.242 99 G C 0.650 175.740 174.900 0.317 0.000 1.225 99 G CA -0.025 45.211 45.100 0.227 0.000 0.849 99 G HN 0.907 nan 8.290 nan 0.000 0.581 100 A N -0.332 122.629 122.820 0.235 0.000 2.167 100 A HA 0.543 4.863 4.320 -0.000 0.000 0.214 100 A C 1.478 179.226 177.584 0.273 0.000 1.151 100 A CA 1.488 53.663 52.037 0.230 0.000 0.735 100 A CB -0.750 18.334 19.000 0.139 0.000 0.802 100 A HN 2.561 nan 8.150 nan 0.000 0.467 101 G N -2.693 106.229 108.800 0.205 0.000 2.570 101 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 101 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 101 G C -0.586 174.304 174.900 -0.017 0.000 1.257 101 G CA -0.392 44.660 45.100 -0.081 0.000 0.846 101 G HN 0.593 nan 8.290 nan 0.000 0.627 102 T N 1.961 116.493 114.554 -0.036 0.000 2.840 102 T HA 0.518 4.868 4.350 -0.000 0.000 0.287 102 T C -0.075 174.660 174.700 0.058 0.000 0.991 102 T CA -0.664 61.469 62.100 0.055 0.000 0.964 102 T CB 1.610 70.551 68.868 0.121 0.000 0.954 102 T HN 0.553 nan 8.240 nan 0.000 0.438 103 K N 3.429 123.864 120.400 0.058 0.000 2.285 103 K HA 0.304 4.624 4.320 -0.000 0.000 0.286 103 K C -0.725 175.961 176.600 0.144 0.000 1.072 103 K CA -0.790 55.556 56.287 0.097 0.000 0.913 103 K CB 0.723 33.278 32.500 0.090 0.000 1.067 103 K HN 0.385 nan 8.250 nan 0.000 0.479 104 L N 4.834 126.169 121.223 0.187 0.000 2.278 104 L HA 0.228 4.568 4.340 -0.000 0.000 0.287 104 L C -0.247 176.822 176.870 0.332 0.000 1.072 104 L CA 0.470 55.406 54.840 0.160 0.000 0.819 104 L CB 0.485 42.557 42.059 0.020 0.000 1.176 104 L HN 0.579 nan 8.230 nan 0.000 0.435 105 E N 3.665 124.104 120.200 0.399 0.000 2.320 105 E HA 0.496 4.846 4.350 -0.000 0.000 0.264 105 E C -1.162 175.735 176.600 0.495 0.000 0.923 105 E CA -1.009 55.670 56.400 0.465 0.000 0.796 105 E CB 1.839 31.773 29.700 0.389 0.000 1.262 105 E HN 0.451 nan 8.360 nan 0.000 0.428 106 L N 1.856 123.206 121.223 0.210 0.000 2.331 106 L HA 0.292 4.632 4.340 -0.000 0.000 0.278 106 L C 0.156 177.078 176.870 0.086 0.000 1.106 106 L CA -0.240 54.575 54.840 -0.043 0.000 0.824 106 L CB 0.546 42.416 42.059 -0.314 0.000 1.142 106 L HN 0.326 nan 8.230 nan 0.000 0.443 107 K N 3.411 123.849 120.400 0.064 0.000 2.185 107 K HA 0.526 4.846 4.320 -0.000 0.000 0.271 107 K C -0.408 176.075 176.600 -0.196 0.000 1.013 107 K CA -0.379 55.930 56.287 0.037 0.000 0.943 107 K CB 0.799 33.351 32.500 0.087 0.000 0.998 107 K HN 0.672 nan 8.250 nan 0.000 0.468 108 R N 1.450 121.672 120.500 -0.464 0.000 2.829 108 R HA 0.590 4.930 4.340 -0.000 0.000 0.267 108 R C -1.631 174.398 176.300 -0.451 0.000 1.051 108 R CA -0.862 54.952 56.100 -0.477 0.000 0.927 108 R CB 0.258 30.229 30.300 -0.549 0.000 1.292 108 R HN 0.480 nan 8.270 nan 0.000 0.445 109 A N 0.782 123.455 122.820 -0.245 0.000 2.425 109 A HA 0.324 4.644 4.320 -0.000 0.000 0.249 109 A C -0.688 176.932 177.584 0.061 0.000 1.084 109 A CA -0.257 51.746 52.037 -0.056 0.000 0.781 109 A CB -0.157 18.829 19.000 -0.023 0.000 1.019 109 A HN 0.617 nan 8.150 nan 0.000 0.490 110 D N 0.593 121.123 120.400 0.218 0.000 2.488 110 D HA 0.407 5.047 4.640 -0.000 0.000 0.238 110 D C 0.142 176.603 176.300 0.268 0.000 1.138 110 D CA 1.626 55.834 54.000 0.348 0.000 0.873 110 D CB 0.749 41.702 40.800 0.255 0.000 1.183 110 D HN 0.761 nan 8.370 nan 0.000 0.458 111 A N 1.221 124.252 122.820 0.353 0.000 2.427 111 A HA 0.692 5.012 4.320 -0.000 0.000 0.298 111 A C -0.457 177.279 177.584 0.254 0.000 1.036 111 A CA -0.671 51.515 52.037 0.249 0.000 0.701 111 A CB 1.477 20.599 19.000 0.204 0.000 1.250 111 A HN 0.550 nan 8.150 nan 0.000 0.412 112 A N 3.561 126.479 122.820 0.164 0.000 2.371 112 A HA 0.740 5.060 4.320 -0.000 0.000 0.257 112 A C -2.312 175.305 177.584 0.055 0.000 1.089 112 A CA -1.364 50.727 52.037 0.090 0.000 0.794 112 A CB -0.292 18.759 19.000 0.084 0.000 1.029 112 A HN 0.590 nan 8.150 nan 0.000 0.488 113 P HA 0.172 nan 4.420 nan 0.000 0.275 113 P C -0.479 176.856 177.300 0.057 0.000 1.227 113 P CA 0.106 63.243 63.100 0.061 0.000 0.781 113 P CB 0.543 32.178 31.700 -0.108 0.000 0.906 114 T N 2.231 116.845 114.554 0.100 0.000 2.728 114 T HA 0.284 4.634 4.350 -0.000 0.000 0.296 114 T C 0.161 174.916 174.700 0.092 0.000 0.940 114 T CA -0.256 61.891 62.100 0.079 0.000 1.013 114 T CB 0.164 69.082 68.868 0.083 0.000 0.912 114 T HN 0.091 nan 8.240 nan 0.000 0.484 115 V N 3.765 123.708 119.914 0.049 0.000 2.398 115 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 115 V C 0.095 176.197 176.094 0.012 0.000 1.026 115 V CA -0.660 61.659 62.300 0.032 0.000 0.868 115 V CB 1.591 33.395 31.823 -0.032 0.000 0.982 115 V HN 0.905 nan 8.190 nan 0.000 0.443 116 S N 5.217 120.938 115.700 0.036 0.000 2.532 116 S HA 0.709 5.179 4.470 -0.000 0.000 0.299 116 S C -0.616 173.832 174.600 -0.253 0.000 1.105 116 S CA -0.419 57.714 58.200 -0.112 0.000 1.018 116 S CB 1.900 65.115 63.200 0.025 0.000 1.021 116 S HN 0.688 nan 8.310 nan 0.000 0.483 117 I N 2.695 123.010 120.570 -0.424 0.000 2.569 117 I HA 0.669 4.839 4.170 -0.000 0.000 0.296 117 I C -1.904 173.855 176.117 -0.596 0.000 1.028 117 I CA -1.121 60.018 61.300 -0.269 0.000 1.082 117 I CB 1.114 39.134 38.000 0.033 0.000 1.264 117 I HN 0.568 nan 8.210 nan 0.000 0.429 118 F N 6.589 126.512 119.950 -0.044 0.000 2.539 118 F HA 0.537 5.064 4.527 -0.000 0.000 0.318 118 F C -2.334 173.287 175.800 -0.298 0.000 1.135 118 F CA -2.096 55.788 58.000 -0.193 0.000 0.915 118 F CB 1.456 40.349 39.000 -0.178 0.000 1.176 118 F HN 0.245 nan 8.300 nan 0.000 0.440 119 P HA 0.205 nan 4.420 nan 0.000 0.272 119 P C -2.584 174.557 177.300 -0.266 0.000 1.240 119 P CA -1.244 61.523 63.100 -0.555 0.000 0.791 119 P CB -0.022 31.222 31.700 -0.760 0.000 0.978 120 P HA -0.023 nan 4.420 nan 0.000 0.264 120 P C -0.020 177.158 177.300 -0.204 0.000 1.183 120 P CA 0.420 63.327 63.100 -0.321 0.000 0.763 120 P CB -0.022 31.354 31.700 -0.540 0.000 0.807 121 S N 1.144 116.755 115.700 -0.148 0.000 2.585 121 S HA 0.069 4.539 4.470 -0.000 0.000 0.273 121 S C 1.427 175.977 174.600 -0.084 0.000 1.339 121 S CA 0.134 58.274 58.200 -0.099 0.000 1.028 121 S CB 0.329 63.478 63.200 -0.084 0.000 0.906 121 S HN 0.475 nan 8.310 nan 0.000 0.528 122 S N 0.927 116.596 115.700 -0.051 0.000 2.383 122 S HA -0.203 4.267 4.470 -0.000 0.000 0.229 122 S C 1.552 176.132 174.600 -0.033 0.000 1.030 122 S CA 1.188 59.370 58.200 -0.030 0.000 1.002 122 S CB -0.798 62.394 63.200 -0.013 0.000 0.829 122 S HN 0.848 nan 8.310 nan 0.000 0.467 123 E N 1.169 121.345 120.200 -0.039 0.000 2.058 123 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 123 E C 2.398 178.971 176.600 -0.045 0.000 0.997 123 E CA 1.491 57.868 56.400 -0.037 0.000 0.801 123 E CB -0.201 29.476 29.700 -0.039 0.000 0.746 123 E HN 0.747 nan 8.360 nan 0.000 0.450 124 Q N 0.335 120.096 119.800 -0.064 0.000 2.046 124 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 124 Q C 2.358 178.318 176.000 -0.067 0.000 0.975 124 Q CA 1.149 56.908 55.803 -0.074 0.000 0.836 124 Q CB -0.060 28.615 28.738 -0.106 0.000 0.896 124 Q HN 0.297 nan 8.270 nan 0.000 0.428 125 L N 0.212 121.391 121.223 -0.072 0.000 2.081 125 L HA -0.216 4.124 4.340 -0.000 0.000 0.212 125 L C 2.462 179.321 176.870 -0.017 0.000 1.080 125 L CA 1.636 56.449 54.840 -0.045 0.000 0.754 125 L CB -0.771 41.274 42.059 -0.023 0.000 0.893 125 L HN 0.294 nan 8.230 nan 0.000 0.433 126 T N -0.799 113.745 114.554 -0.017 0.000 2.803 126 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 126 T C 1.916 176.610 174.700 -0.011 0.000 1.052 126 T CA 1.632 63.726 62.100 -0.010 0.000 1.136 126 T CB -0.263 68.599 68.868 -0.011 0.000 0.864 126 T HN 0.562 nan 8.240 nan 0.000 0.467 127 S N 0.079 115.767 115.700 -0.020 0.000 2.593 127 S HA 0.394 4.864 4.470 -0.000 0.000 0.217 127 S C 1.754 176.344 174.600 -0.016 0.000 0.966 127 S CA 0.430 58.619 58.200 -0.019 0.000 0.914 127 S CB -0.031 63.154 63.200 -0.026 0.000 0.776 127 S HN 0.716 nan 8.310 nan 0.000 0.523 128 G N -0.109 108.683 108.800 -0.014 0.000 2.157 128 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.239 128 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.239 128 G C 0.258 175.149 174.900 -0.015 0.000 0.982 128 G CA -0.314 44.782 45.100 -0.007 0.000 0.650 128 G HN 1.098 nan 8.290 nan 0.000 0.527 129 G N -0.911 107.867 108.800 -0.038 0.000 2.454 129 G HA2 0.883 4.842 3.960 -0.000 0.000 0.329 129 G HA3 0.883 4.842 3.960 -0.000 0.000 0.329 129 G C -0.365 174.470 174.900 -0.108 0.000 1.177 129 G CA -0.113 44.951 45.100 -0.060 0.000 0.951 129 G HN 1.664 nan 8.290 nan 0.000 0.485 130 A N 0.680 123.413 122.820 -0.145 0.000 2.599 130 A HA 0.679 4.999 4.320 -0.000 0.000 0.281 130 A C -0.326 177.095 177.584 -0.272 0.000 1.137 130 A CA -0.485 51.379 52.037 -0.289 0.000 0.767 130 A CB 1.006 19.780 19.000 -0.376 0.000 1.266 130 A HN 0.747 nan 8.150 nan 0.000 0.420 131 S N 1.160 116.704 115.700 -0.260 0.000 2.437 131 S HA 0.568 5.038 4.470 -0.000 0.000 0.305 131 S C -0.013 174.447 174.600 -0.233 0.000 1.109 131 S CA -0.576 57.490 58.200 -0.223 0.000 1.099 131 S CB 1.490 64.593 63.200 -0.161 0.000 1.004 131 S HN 0.637 nan 8.310 nan 0.000 0.475 132 V N 3.646 123.423 119.914 -0.227 0.000 2.439 132 V HA 0.445 4.564 4.120 -0.000 0.000 0.282 132 V C -0.051 176.062 176.094 0.031 0.000 1.039 132 V CA -0.651 61.611 62.300 -0.063 0.000 0.913 132 V CB 1.143 32.964 31.823 -0.004 0.000 0.983 132 V HN 0.670 nan 8.190 nan 0.000 0.460 133 V N 3.724 123.716 119.914 0.131 0.000 2.513 133 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 133 V C -0.220 175.971 176.094 0.161 0.000 1.035 133 V CA -0.474 61.873 62.300 0.078 0.000 0.889 133 V CB 1.839 33.549 31.823 -0.188 0.000 0.988 133 V HN 1.026 nan 8.190 nan 0.000 0.440 134 c N 5.936 124.596 118.600 0.101 0.000 2.396 134 c HA 0.743 5.313 4.570 -0.000 0.000 0.321 134 c C -0.876 173.178 174.090 -0.060 0.000 1.233 134 c CA -0.665 55.667 56.329 0.005 0.000 1.440 134 c CB 0.034 42.528 42.510 -0.027 0.000 2.110 134 c HN 0.669 nan 8.230 nan 0.000 0.473 135 F N 5.902 125.970 119.950 0.197 0.000 2.420 135 F HA 0.640 5.167 4.527 -0.000 0.000 0.342 135 F C -0.022 175.839 175.800 0.102 0.000 1.113 135 F CA -1.009 57.084 58.000 0.155 0.000 1.059 135 F CB 1.167 40.285 39.000 0.197 0.000 1.128 135 F HN 0.266 nan 8.300 nan 0.000 0.475 136 L N 4.224 125.640 121.223 0.322 0.000 2.337 136 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 136 L C -0.368 176.747 176.870 0.408 0.000 1.018 136 L CA -0.069 54.916 54.840 0.242 0.000 0.876 136 L CB 0.522 42.634 42.059 0.089 0.000 1.236 136 L HN 0.540 nan 8.230 nan 0.000 0.436 137 N N 2.051 120.942 118.700 0.317 0.000 2.370 137 N HA 0.363 5.103 4.740 -0.000 0.000 0.303 137 N C -0.528 175.101 175.510 0.198 0.000 1.103 137 N CA -0.887 52.296 53.050 0.221 0.000 0.848 137 N CB 0.990 39.545 38.487 0.113 0.000 1.235 137 N HN 0.488 nan 8.380 nan 0.000 0.496 138 N N 0.761 119.491 118.700 0.050 0.000 2.696 138 N HA -0.205 4.535 4.740 -0.000 0.000 0.256 138 N C -1.458 174.107 175.510 0.091 0.000 1.031 138 N CA 0.767 53.818 53.050 0.002 0.000 0.730 138 N CB -1.439 37.059 38.487 0.018 0.000 0.894 138 N HN 0.395 nan 8.380 nan 0.000 0.544 139 F N -2.138 117.870 119.950 0.096 0.000 2.541 139 F HA 0.847 5.373 4.527 -0.000 0.000 0.331 139 F C -0.242 175.736 175.800 0.297 0.000 1.057 139 F CA -1.425 56.612 58.000 0.062 0.000 0.975 139 F CB 1.361 40.228 39.000 -0.221 0.000 1.246 139 F HN 0.018 nan 8.300 nan 0.000 0.484 140 Y N 2.000 122.561 120.300 0.434 0.000 2.424 140 Y HA 0.432 4.982 4.550 -0.000 0.000 0.323 140 Y C -2.895 173.312 175.900 0.512 0.000 1.174 140 Y CA -2.140 56.224 58.100 0.440 0.000 1.060 140 Y CB 2.289 40.905 38.460 0.261 0.000 1.314 140 Y HN 0.516 nan 8.280 nan 0.000 0.439 141 P HA 0.113 nan 4.420 nan 0.000 0.277 141 P C -0.452 176.808 177.300 -0.068 0.000 1.276 141 P CA -0.062 62.634 63.100 -0.672 0.000 0.788 141 P CB 0.999 32.398 31.700 -0.502 0.000 1.114 142 K N -1.142 119.000 120.400 -0.431 0.000 2.365 142 K HA 0.006 4.326 4.320 -0.000 0.000 0.199 142 K C 0.165 176.811 176.600 0.076 0.000 1.045 142 K CA 0.959 56.971 56.287 -0.459 0.000 0.962 142 K CB -0.487 31.271 32.500 -1.237 0.000 0.759 142 K HN 0.288 nan 8.250 nan 0.000 0.469 143 D N 1.399 121.811 120.400 0.019 0.000 2.308 143 D HA 0.286 4.925 4.640 -0.000 0.000 0.251 143 D C -0.261 176.109 176.300 0.116 0.000 1.127 143 D CA 0.072 54.085 54.000 0.021 0.000 0.876 143 D CB 1.439 42.198 40.800 -0.067 0.000 1.176 143 D HN 0.173 nan 8.370 nan 0.000 0.446 144 I N 1.181 121.806 120.570 0.093 0.000 2.947 144 I HA 0.198 4.368 4.170 -0.000 0.000 0.301 144 I C -1.783 174.368 176.117 0.058 0.000 1.453 144 I CA -0.680 60.634 61.300 0.023 0.000 0.984 144 I CB 2.469 40.285 38.000 -0.307 0.000 1.333 144 I HN 0.198 nan 8.210 nan 0.000 0.475 145 N N 3.231 121.939 118.700 0.013 0.000 2.235 145 N HA 0.613 5.353 4.740 -0.000 0.000 0.293 145 N C -1.911 173.596 175.510 -0.004 0.000 1.083 145 N CA -0.303 52.773 53.050 0.042 0.000 0.801 145 N CB 3.153 41.658 38.487 0.031 0.000 1.559 145 N HN 0.307 nan 8.380 nan 0.000 0.472 146 V N 0.377 120.301 119.914 0.017 0.000 2.709 146 V HA 0.837 4.957 4.120 -0.000 0.000 0.308 146 V C -0.675 175.403 176.094 -0.027 0.000 1.062 146 V CA -0.387 61.879 62.300 -0.056 0.000 0.901 146 V CB 1.351 33.127 31.823 -0.078 0.000 1.003 146 V HN 0.798 nan 8.190 nan 0.000 0.425 147 K N 4.505 124.845 120.400 -0.100 0.000 2.318 147 K HA 0.778 5.098 4.320 -0.000 0.000 0.249 147 K C -1.443 175.063 176.600 -0.155 0.000 0.942 147 K CA -0.558 55.711 56.287 -0.030 0.000 0.808 147 K CB 1.690 34.183 32.500 -0.011 0.000 1.189 147 K HN 0.791 nan 8.250 nan 0.000 0.428 148 W N 1.297 122.595 121.300 -0.005 0.000 2.551 148 W HA 0.587 5.247 4.660 -0.000 0.000 0.330 148 W C 0.300 176.798 176.519 -0.036 0.000 1.063 148 W CA -0.320 57.020 57.345 -0.009 0.000 1.222 148 W CB 1.932 31.398 29.460 0.010 0.000 1.349 148 W HN 0.534 nan 8.180 nan 0.000 0.536 149 K N 3.396 123.892 120.400 0.160 0.000 2.397 149 K HA 0.571 4.891 4.320 -0.000 0.000 0.253 149 K C -1.036 175.551 176.600 -0.021 0.000 0.932 149 K CA -0.769 55.540 56.287 0.038 0.000 0.795 149 K CB 1.839 34.321 32.500 -0.030 0.000 1.159 149 K HN 0.359 nan 8.250 nan 0.000 0.424 150 I N 3.207 123.693 120.570 -0.141 0.000 2.390 150 I HA 0.124 4.294 4.170 -0.000 0.000 0.283 150 I C -0.585 175.336 176.117 -0.327 0.000 1.016 150 I CA -0.464 60.610 61.300 -0.376 0.000 1.151 150 I CB 1.369 39.042 38.000 -0.545 0.000 1.293 150 I HN 0.673 nan 8.210 nan 0.000 0.458 151 D N 5.521 125.745 120.400 -0.293 0.000 2.723 151 D HA -0.194 4.446 4.640 -0.000 0.000 0.236 151 D C 1.168 177.400 176.300 -0.113 0.000 1.138 151 D CA 1.580 55.477 54.000 -0.172 0.000 0.676 151 D CB -0.824 39.910 40.800 -0.111 0.000 1.069 151 D HN 1.147 nan 8.370 nan 0.000 0.430 152 G N -1.410 107.326 108.800 -0.106 0.000 2.253 152 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.251 152 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.251 152 G C 0.427 175.292 174.900 -0.058 0.000 0.998 152 G CA 0.458 45.516 45.100 -0.070 0.000 0.621 152 G HN 0.563 nan 8.290 nan 0.000 0.524 153 S N 0.956 116.612 115.700 -0.072 0.000 2.457 153 S HA 0.495 4.965 4.470 -0.000 0.000 0.289 153 S C 0.155 174.730 174.600 -0.041 0.000 1.163 153 S CA -0.413 57.755 58.200 -0.053 0.000 1.078 153 S CB 1.848 65.012 63.200 -0.060 0.000 0.987 153 S HN 0.511 nan 8.310 nan 0.000 0.482 154 E N 1.646 121.839 120.200 -0.012 0.000 2.415 154 E HA 0.126 4.475 4.350 -0.000 0.000 0.262 154 E C -0.085 176.532 176.600 0.029 0.000 1.038 154 E CA -0.135 56.277 56.400 0.021 0.000 0.921 154 E CB 0.486 30.201 29.700 0.026 0.000 0.950 154 E HN 0.314 nan 8.360 nan 0.000 0.438 155 R N 2.490 123.038 120.500 0.081 0.000 2.502 155 R HA 0.171 4.511 4.340 -0.000 0.000 0.300 155 R C -0.437 175.923 176.300 0.100 0.000 0.984 155 R CA -0.055 56.085 56.100 0.067 0.000 0.882 155 R CB 1.139 31.477 30.300 0.063 0.000 1.180 155 R HN 0.639 nan 8.270 nan 0.000 0.444 156 Q N 1.585 121.417 119.800 0.053 0.000 2.532 156 Q HA 0.316 4.656 4.340 -0.000 0.000 0.247 156 Q C -0.385 175.628 176.000 0.022 0.000 0.872 156 Q CA 0.075 55.913 55.803 0.059 0.000 0.963 156 Q CB 0.546 29.318 28.738 0.056 0.000 1.159 156 Q HN 0.633 nan 8.270 nan 0.000 0.598 157 N N -0.014 118.688 118.700 0.003 0.000 2.492 157 N HA 0.260 5.000 4.740 -0.000 0.000 0.260 157 N C 0.496 175.976 175.510 -0.050 0.000 1.215 157 N CA 0.835 53.877 53.050 -0.012 0.000 0.923 157 N CB 0.738 39.222 38.487 -0.005 0.000 1.092 157 N HN 0.383 nan 8.380 nan 0.000 0.448 158 G N -0.013 108.754 108.800 -0.055 0.000 2.217 158 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 158 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 158 G C -0.003 174.811 174.900 -0.144 0.000 0.990 158 G CA -0.081 44.962 45.100 -0.096 0.000 0.627 158 G HN 0.457 nan 8.290 nan 0.000 0.522 159 V N 1.804 121.642 119.914 -0.127 0.000 2.465 159 V HA 0.675 4.795 4.120 -0.000 0.000 0.279 159 V C 0.557 176.629 176.094 -0.038 0.000 1.045 159 V CA -0.231 61.991 62.300 -0.131 0.000 0.938 159 V CB 1.585 33.381 31.823 -0.044 0.000 0.986 159 V HN 0.319 nan 8.190 nan 0.000 0.467 160 L N 5.203 126.401 121.223 -0.040 0.000 2.381 160 L HA 0.541 4.881 4.340 -0.000 0.000 0.274 160 L C -0.368 176.469 176.870 -0.054 0.000 0.988 160 L CA -0.338 54.489 54.840 -0.022 0.000 0.824 160 L CB 2.012 44.053 42.059 -0.029 0.000 1.263 160 L HN 0.669 nan 8.230 nan 0.000 0.410 161 N N 1.082 119.705 118.700 -0.127 0.000 2.384 161 N HA 0.647 5.387 4.740 -0.000 0.000 0.301 161 N C -1.181 173.939 175.510 -0.651 0.000 1.133 161 N CA -0.549 52.258 53.050 -0.405 0.000 0.853 161 N CB 2.193 40.364 38.487 -0.527 0.000 1.241 161 N HN 0.348 nan 8.380 nan 0.000 0.502 162 S N 0.399 115.641 115.700 -0.764 0.000 2.540 162 S HA 0.530 4.999 4.470 -0.000 0.000 0.275 162 S C -1.955 172.344 174.600 -0.502 0.000 1.123 162 S CA -0.671 57.228 58.200 -0.501 0.000 0.907 162 S CB 0.777 63.912 63.200 -0.109 0.000 1.081 162 S HN 0.476 nan 8.310 nan 0.000 0.476 163 W N 3.420 124.806 121.300 0.143 0.000 2.600 163 W HA 0.307 4.967 4.660 -0.000 0.000 0.325 163 W C 0.425 177.024 176.519 0.133 0.000 1.034 163 W CA -0.815 56.629 57.345 0.165 0.000 1.226 163 W CB 1.378 30.937 29.460 0.166 0.000 1.379 163 W HN 0.786 nan 8.180 nan 0.000 0.466 164 T N -0.957 113.773 114.554 0.292 0.000 2.813 164 T HA 0.114 4.463 4.350 -0.000 0.000 0.297 164 T C 0.262 175.101 174.700 0.233 0.000 1.036 164 T CA -0.405 61.809 62.100 0.190 0.000 1.044 164 T CB 1.429 70.345 68.868 0.080 0.000 0.993 164 T HN 0.203 nan 8.240 nan 0.000 0.535 165 D N 0.398 120.888 120.400 0.150 0.000 2.398 165 D HA 0.104 4.744 4.640 -0.000 0.000 0.247 165 D C 0.443 176.742 176.300 -0.002 0.000 1.227 165 D CA -0.299 53.787 54.000 0.143 0.000 0.980 165 D CB 0.400 41.257 40.800 0.094 0.000 1.106 165 D HN 0.732 nan 8.370 nan 0.000 0.493 166 Q N 0.795 120.522 119.800 -0.123 0.000 2.286 166 Q HA -0.050 4.290 4.340 -0.000 0.000 0.290 166 Q C -0.629 175.189 176.000 -0.305 0.000 1.049 166 Q CA 0.017 55.494 55.803 -0.543 0.000 0.923 166 Q CB 0.433 28.917 28.738 -0.423 0.000 1.183 166 Q HN 0.265 nan 8.270 nan 0.000 0.383 167 D N 1.360 121.560 120.400 -0.333 0.000 2.455 167 D HA -0.062 4.578 4.640 -0.000 0.000 0.241 167 D C 0.818 177.022 176.300 -0.160 0.000 1.138 167 D CA 0.677 54.560 54.000 -0.196 0.000 0.877 167 D CB 0.863 41.554 40.800 -0.180 0.000 1.187 167 D HN 0.600 nan 8.370 nan 0.000 0.451 168 S N 2.551 118.184 115.700 -0.110 0.000 2.489 168 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 168 S C 1.581 176.124 174.600 -0.094 0.000 0.995 168 S CA 0.602 58.747 58.200 -0.091 0.000 0.934 168 S CB 0.018 63.181 63.200 -0.061 0.000 0.771 168 S HN 0.497 nan 8.310 nan 0.000 0.522 169 K N 2.298 122.640 120.400 -0.096 0.000 2.190 169 K HA 0.054 4.374 4.320 -0.000 0.000 0.202 169 K C 1.057 177.596 176.600 -0.102 0.000 1.045 169 K CA 1.415 57.650 56.287 -0.087 0.000 0.976 169 K CB 0.061 32.519 32.500 -0.071 0.000 0.849 169 K HN 0.445 nan 8.250 nan 0.000 0.468 170 D N -1.452 118.879 120.400 -0.115 0.000 2.503 170 D HA 0.155 4.795 4.640 -0.000 0.000 0.218 170 D C -0.429 175.778 176.300 -0.154 0.000 1.183 170 D CA 0.127 54.056 54.000 -0.118 0.000 0.827 170 D CB 0.430 41.175 40.800 -0.091 0.000 1.034 170 D HN 0.075 nan 8.370 nan 0.000 0.510 171 S N -0.690 114.897 115.700 -0.187 0.000 3.380 171 S HA -0.194 4.276 4.470 -0.000 0.000 0.300 171 S C 0.670 175.130 174.600 -0.233 0.000 1.255 171 S CA 1.174 59.236 58.200 -0.230 0.000 0.963 171 S CB -2.505 60.560 63.200 -0.224 0.000 1.106 171 S HN 0.834 nan 8.310 nan 0.000 0.629 172 T N -1.012 113.415 114.554 -0.212 0.000 2.788 172 T HA 0.669 5.019 4.350 -0.000 0.000 0.280 172 T C -0.219 174.218 174.700 -0.438 0.000 0.984 172 T CA -0.412 61.596 62.100 -0.155 0.000 0.972 172 T CB 0.733 69.540 68.868 -0.101 0.000 1.039 172 T HN 0.208 nan 8.240 nan 0.000 0.530 173 Y N -0.828 119.254 120.300 -0.363 0.000 2.485 173 Y HA 0.618 5.168 4.550 -0.000 0.000 0.345 173 Y C 0.383 175.724 175.900 -0.933 0.000 0.998 173 Y CA -0.854 56.914 58.100 -0.554 0.000 1.059 173 Y CB 2.694 40.808 38.460 -0.576 0.000 1.234 173 Y HN 0.766 nan 8.280 nan 0.000 0.461 174 S N 2.987 118.535 115.700 -0.253 0.000 2.599 174 S HA 0.717 5.187 4.470 -0.000 0.000 0.287 174 S C -1.302 173.473 174.600 0.292 0.000 1.105 174 S CA -0.917 57.289 58.200 0.010 0.000 0.899 174 S CB 2.016 65.223 63.200 0.010 0.000 1.100 174 S HN 0.669 nan 8.310 nan 0.000 0.482 175 M N 2.374 122.223 119.600 0.414 0.000 2.433 175 M HA 0.560 5.040 4.480 -0.000 0.000 0.290 175 M C -1.446 174.968 176.300 0.190 0.000 1.173 175 M CA -0.412 55.027 55.300 0.232 0.000 0.905 175 M CB 1.961 34.717 32.600 0.260 0.000 1.692 175 M HN 0.745 nan 8.290 nan 0.000 0.462 176 S N 2.165 117.905 115.700 0.068 0.000 2.503 176 S HA 0.740 5.210 4.470 -0.000 0.000 0.301 176 S C -0.924 173.676 174.600 -0.001 0.000 1.087 176 S CA -0.639 57.660 58.200 0.165 0.000 1.042 176 S CB 1.894 65.251 63.200 0.262 0.000 1.043 176 S HN 0.679 nan 8.310 nan 0.000 0.489 177 S N 1.667 117.421 115.700 0.090 0.000 2.605 177 S HA 0.671 5.141 4.470 -0.000 0.000 0.308 177 S C -1.107 173.655 174.600 0.270 0.000 1.113 177 S CA -0.429 57.875 58.200 0.173 0.000 1.049 177 S CB 1.035 64.409 63.200 0.290 0.000 1.001 177 S HN 0.824 nan 8.310 nan 0.000 0.480 178 T N 5.020 119.637 114.554 0.105 0.000 2.809 178 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 178 T C -1.056 173.510 174.700 -0.222 0.000 0.992 178 T CA -0.419 61.667 62.100 -0.024 0.000 0.957 178 T CB 1.103 69.942 68.868 -0.049 0.000 0.942 178 T HN 0.511 nan 8.240 nan 0.000 0.439 179 L N 4.026 124.946 121.223 -0.505 0.000 2.265 179 L HA 0.606 4.946 4.340 -0.000 0.000 0.289 179 L C -0.344 176.293 176.870 -0.388 0.000 1.033 179 L CA 0.177 54.610 54.840 -0.678 0.000 0.814 179 L CB 0.965 42.190 42.059 -1.390 0.000 1.203 179 L HN 0.552 nan 8.230 nan 0.000 0.423 180 T N 6.760 121.162 114.554 -0.253 0.000 2.770 180 T HA 0.669 5.019 4.350 -0.000 0.000 0.283 180 T C -0.192 174.438 174.700 -0.116 0.000 0.988 180 T CA -0.291 61.708 62.100 -0.168 0.000 0.957 180 T CB 0.689 69.485 68.868 -0.120 0.000 0.930 180 T HN 0.487 nan 8.240 nan 0.000 0.443 181 L N 1.719 122.889 121.223 -0.088 0.000 2.257 181 L HA 0.689 5.029 4.340 -0.000 0.000 0.257 181 L C 0.907 177.775 176.870 -0.003 0.000 1.033 181 L CA -1.457 53.375 54.840 -0.012 0.000 0.835 181 L CB 1.544 43.644 42.059 0.069 0.000 1.398 181 L HN 0.579 nan 8.230 nan 0.000 0.429 182 T N -3.302 111.274 114.554 0.037 0.000 2.828 182 T HA 0.134 4.483 4.350 -0.000 0.000 0.290 182 T C 0.806 175.556 174.700 0.084 0.000 1.019 182 T CA -0.513 61.611 62.100 0.040 0.000 1.031 182 T CB 1.443 70.337 68.868 0.043 0.000 1.001 182 T HN 0.732 nan 8.240 nan 0.000 0.531 183 K N 0.425 120.866 120.400 0.068 0.000 2.063 183 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 183 K C 1.369 178.065 176.600 0.161 0.000 1.048 183 K CA 1.935 58.294 56.287 0.120 0.000 0.928 183 K CB -0.330 32.212 32.500 0.070 0.000 0.713 183 K HN 0.631 nan 8.250 nan 0.000 0.442 184 D N 0.671 121.130 120.400 0.100 0.000 2.097 184 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 184 D C 1.837 178.191 176.300 0.090 0.000 0.989 184 D CA 1.038 55.084 54.000 0.076 0.000 0.827 184 D CB -0.135 40.692 40.800 0.045 0.000 0.966 184 D HN 0.327 nan 8.370 nan 0.000 0.456 185 E N -0.621 119.649 120.200 0.117 0.000 2.150 185 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 185 E C 1.964 178.726 176.600 0.271 0.000 0.985 185 E CA 0.318 56.812 56.400 0.155 0.000 0.814 185 E CB -0.069 29.723 29.700 0.153 0.000 0.752 185 E HN 0.324 nan 8.360 nan 0.000 0.466 186 Y N 1.747 122.137 120.300 0.150 0.000 2.165 186 Y HA -0.195 4.355 4.550 -0.000 0.000 0.286 186 Y C 1.646 177.692 175.900 0.243 0.000 1.155 186 Y CA 1.921 60.139 58.100 0.197 0.000 1.164 186 Y CB 0.002 38.484 38.460 0.037 0.000 0.978 186 Y HN 0.010 nan 8.280 nan 0.000 0.513 187 E N -0.586 119.636 120.200 0.038 0.000 2.478 187 E HA 0.000 4.350 4.350 -0.000 0.000 0.194 187 E C 1.718 178.269 176.600 -0.081 0.000 1.045 187 E CA -0.001 56.356 56.400 -0.071 0.000 0.868 187 E CB 0.068 29.778 29.700 0.016 0.000 0.885 187 E HN 0.430 nan 8.360 nan 0.000 0.505 188 R N 0.271 120.715 120.500 -0.094 0.000 2.313 188 R HA 0.076 4.416 4.340 -0.000 0.000 0.199 188 R C 0.128 176.109 176.300 -0.533 0.000 0.958 188 R CA 0.446 56.384 56.100 -0.269 0.000 1.047 188 R CB 0.183 30.308 30.300 -0.291 0.000 0.955 188 R HN 0.136 nan 8.270 nan 0.000 0.481 189 H N -1.605 117.428 119.070 -0.061 0.000 2.928 189 H HA 0.281 4.837 4.556 -0.000 0.000 0.371 189 H C 0.089 175.316 175.328 -0.167 0.000 1.186 189 H CA -0.800 55.163 56.048 -0.142 0.000 1.134 189 H CB 1.852 31.484 29.762 -0.216 0.000 1.824 189 H HN -0.131 nan 8.280 nan 0.000 0.554 190 N N -0.188 118.453 118.700 -0.098 0.000 2.724 190 N HA -0.045 4.695 4.740 -0.000 0.000 0.226 190 N C 0.359 175.782 175.510 -0.145 0.000 1.030 190 N CA 0.291 53.293 53.050 -0.080 0.000 1.038 190 N CB 0.214 38.667 38.487 -0.058 0.000 1.475 190 N HN 0.309 nan 8.380 nan 0.000 0.472 191 S N 0.284 115.813 115.700 -0.285 0.000 2.457 191 S HA 0.439 4.909 4.470 -0.000 0.000 0.289 191 S C -1.399 172.859 174.600 -0.570 0.000 1.163 191 S CA -0.433 57.588 58.200 -0.299 0.000 1.078 191 S CB -0.163 62.922 63.200 -0.191 0.000 0.987 191 S HN 0.124 nan 8.310 nan 0.000 0.482 192 Y N 2.545 122.584 120.300 -0.435 0.000 2.341 192 Y HA 0.439 4.989 4.550 -0.000 0.000 0.338 192 Y C 0.529 176.248 175.900 -0.301 0.000 0.965 192 Y CA -0.671 57.206 58.100 -0.372 0.000 1.108 192 Y CB 2.310 40.437 38.460 -0.554 0.000 1.180 192 Y HN 0.467 nan 8.280 nan 0.000 0.458 193 T N 2.791 117.354 114.554 0.015 0.000 2.881 193 T HA 0.303 4.653 4.350 -0.000 0.000 0.290 193 T C -1.297 173.239 174.700 -0.274 0.000 1.000 193 T CA -0.547 61.494 62.100 -0.098 0.000 0.978 193 T CB 1.028 69.833 68.868 -0.105 0.000 0.997 193 T HN 0.746 nan 8.240 nan 0.000 0.443 194 c N 4.786 123.106 118.600 -0.467 0.000 2.329 194 c HA 0.795 5.365 4.570 -0.000 0.000 0.329 194 c C -0.396 173.428 174.090 -0.443 0.000 1.275 194 c CA -0.365 55.470 56.329 -0.823 0.000 1.726 194 c CB -0.663 41.352 42.510 -0.826 0.000 2.291 194 c HN 1.052 nan 8.230 nan 0.000 0.514 195 E N 4.576 124.536 120.200 -0.400 0.000 2.290 195 E HA 0.689 5.039 4.350 -0.000 0.000 0.274 195 E C -1.373 175.117 176.600 -0.184 0.000 0.889 195 E CA -0.601 55.662 56.400 -0.228 0.000 0.760 195 E CB 1.701 31.305 29.700 -0.159 0.000 1.206 195 E HN 0.823 nan 8.360 nan 0.000 0.419 196 A N 2.743 125.478 122.820 -0.141 0.000 2.303 196 A HA 0.606 4.926 4.320 -0.000 0.000 0.320 196 A C -0.120 177.421 177.584 -0.072 0.000 1.192 196 A CA -0.600 51.364 52.037 -0.121 0.000 0.821 196 A CB 1.174 20.084 19.000 -0.150 0.000 1.188 196 A HN 0.681 nan 8.150 nan 0.000 0.492 197 T N 0.355 114.880 114.554 -0.048 0.000 2.829 197 T HA 0.686 5.036 4.350 -0.000 0.000 0.282 197 T C -0.495 174.225 174.700 0.033 0.000 0.990 197 T CA -0.430 61.663 62.100 -0.011 0.000 1.028 197 T CB 0.996 69.855 68.868 -0.016 0.000 0.951 197 T HN 0.772 nan 8.240 nan 0.000 0.460 198 H N 1.133 120.154 119.070 -0.081 0.000 3.079 198 H HA 0.216 4.772 4.556 -0.000 0.000 0.356 198 H C 0.729 176.037 175.328 -0.034 0.000 1.221 198 H CA -0.623 55.375 56.048 -0.082 0.000 1.185 198 H CB 2.216 31.906 29.762 -0.119 0.000 1.882 198 H HN 0.692 nan 8.280 nan 0.000 0.543 199 K N 1.388 121.440 120.400 -0.580 0.000 2.148 199 K HA -0.221 4.099 4.320 -0.000 0.000 0.213 199 K C 1.494 178.017 176.600 -0.128 0.000 1.050 199 K CA 3.018 59.099 56.287 -0.344 0.000 0.932 199 K CB -0.550 31.704 32.500 -0.410 0.000 0.717 199 K HN 0.643 nan 8.250 nan 0.000 0.462 200 T N -2.296 112.260 114.554 0.004 0.000 3.051 200 T HA -0.022 4.328 4.350 -0.000 0.000 0.269 200 T C 0.720 175.477 174.700 0.095 0.000 1.127 200 T CA 0.508 62.693 62.100 0.142 0.000 1.107 200 T CB -0.475 68.568 68.868 0.292 0.000 0.898 200 T HN 0.345 nan 8.240 nan 0.000 0.517 201 S N 0.034 115.776 115.700 0.071 0.000 2.556 201 S HA 0.466 4.936 4.470 -0.000 0.000 0.271 201 S C 0.729 175.339 174.600 0.016 0.000 1.135 201 S CA -0.186 58.037 58.200 0.039 0.000 0.858 201 S CB 1.617 64.842 63.200 0.040 0.000 1.114 201 S HN 0.256 nan 8.310 nan 0.000 0.468 202 T N -0.492 114.067 114.554 0.008 0.000 3.072 202 T HA 0.188 4.538 4.350 -0.000 0.000 0.266 202 T C 0.665 175.363 174.700 -0.003 0.000 1.127 202 T CA 0.463 62.562 62.100 -0.001 0.000 1.107 202 T CB -0.296 68.572 68.868 -0.001 0.000 0.910 202 T HN 0.490 nan 8.240 nan 0.000 0.513 203 S N 2.389 118.088 115.700 -0.000 0.000 2.537 203 S HA 0.578 5.048 4.470 -0.000 0.000 0.301 203 S C -2.685 171.910 174.600 -0.009 0.000 1.092 203 S CA -1.303 56.893 58.200 -0.006 0.000 1.048 203 S CB 1.527 64.724 63.200 -0.006 0.000 1.053 203 S HN 0.149 nan 8.310 nan 0.000 0.501 204 P HA 0.152 nan 4.420 nan 0.000 0.266 204 P C -0.808 176.471 177.300 -0.035 0.000 1.195 204 P CA 0.016 63.097 63.100 -0.032 0.000 0.768 204 P CB 0.157 31.831 31.700 -0.044 0.000 0.838 205 I N 2.576 123.120 120.570 -0.044 0.000 2.379 205 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 205 I C -0.033 176.039 176.117 -0.074 0.000 1.063 205 I CA -0.481 60.790 61.300 -0.048 0.000 1.351 205 I CB 0.595 38.566 38.000 -0.049 0.000 1.410 205 I HN -0.026 nan 8.210 nan 0.000 0.505 206 V N 7.425 127.300 119.914 -0.066 0.000 2.370 206 V HA 0.378 4.498 4.120 -0.000 0.000 0.283 206 V C 0.161 176.211 176.094 -0.075 0.000 1.023 206 V CA -0.748 61.502 62.300 -0.083 0.000 0.857 206 V CB 1.483 33.266 31.823 -0.068 0.000 0.985 206 V HN 0.566 nan 8.190 nan 0.000 0.443 207 K N 3.201 123.543 120.400 -0.098 0.000 2.270 207 K HA 0.775 5.095 4.320 -0.000 0.000 0.255 207 K C -0.320 176.245 176.600 -0.058 0.000 0.936 207 K CA -0.241 56.004 56.287 -0.069 0.000 0.809 207 K CB 2.327 34.779 32.500 -0.080 0.000 1.131 207 K HN 0.891 nan 8.250 nan 0.000 0.427 208 S N 1.213 116.913 115.700 -0.000 0.000 2.685 208 S HA 0.832 5.301 4.470 -0.000 0.000 0.282 208 S C -0.819 173.881 174.600 0.166 0.000 1.159 208 S CA -0.886 57.324 58.200 0.018 0.000 0.833 208 S CB 1.323 64.495 63.200 -0.047 0.000 1.151 208 S HN 0.503 nan 8.310 nan 0.000 0.485 209 F N -0.905 119.100 119.950 0.092 0.000 2.685 209 F HA 0.694 5.221 4.527 -0.000 0.000 0.315 209 F C -1.152 174.739 175.800 0.150 0.000 1.126 209 F CA -0.964 57.096 58.000 0.099 0.000 0.950 209 F CB 1.249 40.308 39.000 0.098 0.000 1.360 209 F HN 0.701 nan 8.300 nan 0.000 0.469 210 N N 1.380 120.264 118.700 0.307 0.000 2.321 210 N HA 0.287 5.027 4.740 -0.000 0.000 0.299 210 N C 0.429 176.172 175.510 0.389 0.000 1.048 210 N CA -0.532 52.640 53.050 0.203 0.000 0.836 210 N CB 2.481 41.032 38.487 0.108 0.000 1.269 210 N HN 0.985 nan 8.380 nan 0.000 0.486 211 R N 3.177 123.874 120.500 0.329 0.000 2.096 211 R HA -0.071 4.268 4.340 -0.000 0.000 0.235 211 R C 0.705 177.115 176.300 0.182 0.000 1.127 211 R CA 1.847 58.128 56.100 0.303 0.000 0.968 211 R CB -0.015 30.327 30.300 0.069 0.000 0.861 211 R HN 0.629 nan 8.270 nan 0.000 0.440 212 N N 0.266 119.038 118.700 0.119 0.000 2.520 212 N HA -0.062 4.678 4.740 -0.000 0.000 0.185 212 N C -0.608 174.958 175.510 0.092 0.000 1.068 212 N CA 0.958 54.057 53.050 0.082 0.000 0.911 212 N CB 0.136 38.653 38.487 0.050 0.000 0.961 212 N HN 0.275 nan 8.380 nan 0.000 0.446 213 E N 0.000 120.279 120.200 0.132 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 213 E CA 0.000 56.476 56.400 0.127 0.000 0.976 213 E CB 0.000 29.754 29.700 0.090 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440