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 2aw9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AAYTLPQLPY AYDALEPHID ARTMEIHHTK HHQTYVDNAN KALEGTEFAD DATA SEQUENCE LPVEQLIQQL DRVPADKKGA LRNNAGGHAN HSMFWQIMGQ GQGXXXANQP DATA SEQUENCE SGELLDAINS AFGSFDAFKQ KFEDAAKTRF GSGWAWLVVK DGKLDVVSTA DATA SEQUENCE NQDNPLMGEA IAGVSGTPIL GVDVWEHAYY LNYQNRRPDY LAAFWNVVNW DATA SEQUENCE DEVSKRYAAA KLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.512 177.584 -0.120 0.000 1.274 1 A CA 0.000 51.990 52.037 -0.078 0.000 0.836 1 A CB 0.000 18.953 19.000 -0.078 0.000 0.831 2 A N -0.344 122.323 122.820 -0.256 0.000 1.873 2 A HA 0.079 4.413 4.320 0.023 0.000 0.219 2 A C 0.709 178.175 177.584 -0.197 0.000 1.269 2 A CA 2.448 54.218 52.037 -0.445 0.000 0.671 2 A CB -1.051 17.274 19.000 -1.126 0.000 0.842 2 A HN 1.303 nan 8.150 nan 0.000 0.460 3 Y N -0.917 119.394 120.300 0.017 0.000 2.420 3 Y HA 0.549 5.113 4.550 0.023 0.000 0.334 3 Y C 0.802 176.672 175.900 -0.051 0.000 1.094 3 Y CA -0.807 57.292 58.100 -0.002 0.000 1.126 3 Y CB 1.175 39.563 38.460 -0.120 0.000 1.217 3 Y HN 0.397 nan 8.280 nan 0.000 0.462 4 T N -0.747 113.906 114.554 0.165 0.000 2.916 4 T HA 0.584 4.948 4.350 0.023 0.000 0.292 4 T C -1.135 173.587 174.700 0.035 0.000 1.064 4 T CA -1.000 61.133 62.100 0.054 0.000 1.011 4 T CB 1.465 70.370 68.868 0.062 0.000 1.152 4 T HN 0.471 nan 8.240 nan 0.000 0.510 5 L N 3.449 124.640 121.223 -0.053 0.000 2.361 5 L HA 0.425 4.779 4.340 0.023 0.000 0.278 5 L C -2.012 174.891 176.870 0.056 0.000 1.113 5 L CA -1.431 53.337 54.840 -0.120 0.000 0.849 5 L CB 0.035 41.944 42.059 -0.249 0.000 1.155 5 L HN 0.543 nan 8.230 nan 0.000 0.452 6 P HA 0.048 nan 4.420 nan 0.000 0.271 6 P C -1.122 176.324 177.300 0.242 0.000 1.218 6 P CA -0.417 62.815 63.100 0.220 0.000 0.780 6 P CB 0.637 32.516 31.700 0.299 0.000 0.901 7 Q N 1.383 121.246 119.800 0.105 0.000 2.392 7 Q HA 0.198 4.552 4.340 0.023 0.000 0.262 7 Q C -0.339 175.542 176.000 -0.198 0.000 1.003 7 Q CA -0.246 55.550 55.803 -0.011 0.000 0.888 7 Q CB 0.239 28.952 28.738 -0.040 0.000 1.260 7 Q HN 0.371 nan 8.270 nan 0.000 0.435 8 L N 4.597 125.514 121.223 -0.509 0.000 2.453 8 L HA 0.211 4.564 4.340 0.023 0.000 0.261 8 L C -1.555 174.949 176.870 -0.610 0.000 1.179 8 L CA -1.857 52.546 54.840 -0.727 0.000 0.813 8 L CB 0.366 41.784 42.059 -1.069 0.000 1.110 8 L HN 0.707 nan 8.230 nan 0.000 0.466 9 P HA 0.008 nan 4.420 nan 0.000 0.247 9 P C -1.440 175.637 177.300 -0.372 0.000 1.225 9 P CA 0.706 63.535 63.100 -0.453 0.000 0.768 9 P CB -0.029 31.545 31.700 -0.210 0.000 1.020 10 Y N -4.585 115.631 120.300 -0.141 0.000 2.741 10 Y HA 0.662 5.225 4.550 0.022 0.000 0.339 10 Y C -0.617 175.153 175.900 -0.217 0.000 1.226 10 Y CA -2.762 55.260 58.100 -0.130 0.000 1.072 10 Y CB 0.008 38.423 38.460 -0.076 0.000 1.331 10 Y HN -0.222 nan 8.280 nan 0.000 0.453 11 A N 0.407 123.251 122.820 0.040 0.000 2.425 11 A HA 0.317 4.651 4.320 0.023 0.000 0.242 11 A C 0.027 177.614 177.584 0.005 0.000 1.077 11 A CA -0.254 51.733 52.037 -0.083 0.000 0.781 11 A CB -0.258 18.737 19.000 -0.008 0.000 1.020 11 A HN 0.806 nan 8.150 nan 0.000 0.494 12 Y N 0.614 120.940 120.300 0.044 0.000 2.298 12 Y HA -0.208 4.355 4.550 0.022 0.000 0.287 12 Y C 1.840 177.788 175.900 0.080 0.000 1.164 12 Y CA 2.125 60.257 58.100 0.052 0.000 1.229 12 Y CB -0.250 38.227 38.460 0.029 0.000 0.977 12 Y HN 0.776 nan 8.280 nan 0.000 0.538 13 D N -1.584 118.931 120.400 0.191 0.000 2.368 13 D HA 0.195 4.849 4.640 0.023 0.000 0.218 13 D C 1.686 178.033 176.300 0.078 0.000 1.112 13 D CA 0.621 54.696 54.000 0.125 0.000 0.834 13 D CB -0.477 40.378 40.800 0.091 0.000 0.953 13 D HN 0.169 nan 8.370 nan 0.000 0.505 14 A N 0.564 123.430 122.820 0.077 0.000 2.067 14 A HA 0.025 4.359 4.320 0.023 0.000 0.219 14 A C 1.998 179.558 177.584 -0.041 0.000 1.158 14 A CA 0.628 52.672 52.037 0.012 0.000 0.661 14 A CB -0.452 18.556 19.000 0.013 0.000 0.801 14 A HN 0.354 nan 8.150 nan 0.000 0.452 15 L N -0.153 121.061 121.223 -0.016 0.000 2.667 15 L HA 0.140 4.494 4.340 0.023 0.000 0.232 15 L C -0.041 176.862 176.870 0.056 0.000 1.138 15 L CA -0.333 54.514 54.840 0.013 0.000 0.921 15 L CB -0.220 41.847 42.059 0.013 0.000 1.180 15 L HN 0.262 nan 8.230 nan 0.000 0.487 16 E N 2.157 122.361 120.200 0.006 0.000 2.398 16 E HA 0.031 4.394 4.350 0.023 0.000 0.263 16 E C -1.388 175.073 176.600 -0.231 0.000 1.046 16 E CA -1.026 55.337 56.400 -0.061 0.000 0.908 16 E CB 0.875 30.557 29.700 -0.030 0.000 0.963 16 E HN 0.038 nan 8.360 nan 0.000 0.431 17 P HA -0.026 nan 4.420 nan 0.000 0.245 17 P C 0.722 177.945 177.300 -0.128 0.000 1.206 17 P CA 0.663 63.634 63.100 -0.215 0.000 0.781 17 P CB 0.248 31.836 31.700 -0.187 0.000 0.994 18 H N 0.745 119.894 119.070 0.131 0.000 2.319 18 H HA 0.021 4.591 4.556 0.024 0.000 0.299 18 H C 1.086 176.613 175.328 0.331 0.000 1.092 18 H CA 0.950 57.130 56.048 0.220 0.000 1.302 18 H CB -0.331 29.520 29.762 0.148 0.000 1.373 18 H HN 0.236 nan 8.280 nan 0.000 0.497 19 I N 2.657 123.437 120.570 0.350 0.000 2.498 19 I HA 0.067 4.251 4.170 0.023 0.000 0.290 19 I C -0.252 175.998 176.117 0.221 0.000 1.032 19 I CA -1.029 60.488 61.300 0.362 0.000 1.073 19 I CB 2.417 40.675 38.000 0.428 0.000 1.251 19 I HN 0.073 nan 8.210 nan 0.000 0.426 20 D N 5.528 126.034 120.400 0.177 0.000 2.341 20 D HA 0.154 4.807 4.640 0.023 0.000 0.245 20 D C 0.938 177.322 176.300 0.139 0.000 1.106 20 D CA -0.392 53.673 54.000 0.110 0.000 0.905 20 D CB 1.899 42.733 40.800 0.055 0.000 1.202 20 D HN 0.604 nan 8.370 nan 0.000 0.426 21 A N 2.853 125.740 122.820 0.113 0.000 1.892 21 A HA -0.279 4.055 4.320 0.023 0.000 0.218 21 A C 2.257 179.889 177.584 0.081 0.000 1.188 21 A CA 1.962 54.077 52.037 0.131 0.000 0.631 21 A CB -0.675 18.393 19.000 0.113 0.000 0.822 21 A HN 0.751 nan 8.150 nan 0.000 0.447 22 R N -1.170 119.360 120.500 0.050 0.000 2.091 22 R HA -0.129 4.225 4.340 0.023 0.000 0.238 22 R C 2.230 178.554 176.300 0.040 0.000 1.136 22 R CA 2.063 58.170 56.100 0.013 0.000 0.959 22 R CB -0.599 29.711 30.300 0.018 0.000 0.856 22 R HN 0.512 nan 8.270 nan 0.000 0.437 23 T N 1.251 115.869 114.554 0.107 0.000 2.674 23 T HA -0.131 4.233 4.350 0.023 0.000 0.265 23 T C 1.859 176.723 174.700 0.273 0.000 1.039 23 T CA 1.515 63.723 62.100 0.180 0.000 1.150 23 T CB -0.079 68.914 68.868 0.208 0.000 0.864 23 T HN 0.152 nan 8.240 nan 0.000 0.427 24 M N 1.121 120.893 119.600 0.286 0.000 2.089 24 M HA -0.152 4.341 4.480 0.023 0.000 0.257 24 M C 2.266 178.635 176.300 0.115 0.000 1.071 24 M CA 1.651 57.145 55.300 0.325 0.000 1.096 24 M CB -1.252 31.554 32.600 0.344 0.000 1.330 24 M HN 0.384 nan 8.290 nan 0.000 0.403 25 E N 0.461 120.536 120.200 -0.209 0.000 2.051 25 E HA -0.166 4.198 4.350 0.023 0.000 0.192 25 E C 2.013 178.502 176.600 -0.185 0.000 0.991 25 E CA 1.355 57.371 56.400 -0.639 0.000 0.799 25 E CB -0.059 29.236 29.700 -0.674 0.000 0.748 25 E HN 0.502 nan 8.360 nan 0.000 0.449 26 I N -0.128 120.433 120.570 -0.016 0.000 2.252 26 I HA -0.234 3.950 4.170 0.023 0.000 0.245 26 I C 2.492 178.747 176.117 0.231 0.000 1.102 26 I CA 1.297 62.628 61.300 0.052 0.000 1.385 26 I CB -0.403 37.641 38.000 0.073 0.000 1.064 26 I HN 0.288 nan 8.210 nan 0.000 0.414 27 H N -0.319 118.913 119.070 0.271 0.000 2.319 27 H HA -0.271 4.298 4.556 0.022 0.000 0.299 27 H C 2.425 178.053 175.328 0.500 0.000 1.092 27 H CA 1.981 58.302 56.048 0.456 0.000 1.302 27 H CB 0.095 30.220 29.762 0.604 0.000 1.373 27 H HN 0.401 nan 8.280 nan 0.000 0.497 28 H N -0.701 118.553 119.070 0.305 0.000 2.294 28 H HA -0.085 4.484 4.556 0.022 0.000 0.306 28 H C 2.302 177.711 175.328 0.134 0.000 1.065 28 H CA 1.726 57.875 56.048 0.167 0.000 1.343 28 H CB 0.088 29.780 29.762 -0.118 0.000 1.396 28 H HN 0.496 nan 8.280 nan 0.000 0.506 29 T N -1.284 113.257 114.554 -0.021 0.000 3.023 29 T HA 0.024 4.387 4.350 0.023 0.000 0.266 29 T C 1.523 176.143 174.700 -0.134 0.000 1.093 29 T CA 0.376 62.385 62.100 -0.151 0.000 1.129 29 T CB 0.244 69.059 68.868 -0.089 0.000 0.899 29 T HN 0.155 nan 8.240 nan 0.000 0.491 30 K N 0.278 120.611 120.400 -0.112 0.000 2.267 30 K HA 0.236 4.570 4.320 0.023 0.000 0.213 30 K C 2.328 178.751 176.600 -0.295 0.000 1.060 30 K CA 0.650 56.802 56.287 -0.224 0.000 0.935 30 K CB -0.817 31.488 32.500 -0.325 0.000 1.096 30 K HN 0.344 nan 8.250 nan 0.000 0.468 31 H N 0.821 119.787 119.070 -0.173 0.000 2.270 31 H HA -0.108 4.462 4.556 0.023 0.000 0.299 31 H C 2.248 177.351 175.328 -0.374 0.000 1.077 31 H CA 1.884 57.709 56.048 -0.371 0.000 1.294 31 H CB -0.296 29.245 29.762 -0.369 0.000 1.371 31 H HN 0.436 nan 8.280 nan 0.000 0.491 32 H N 0.226 119.269 119.070 -0.044 0.000 2.326 32 H HA -0.155 4.415 4.556 0.024 0.000 0.301 32 H C 2.484 177.818 175.328 0.011 0.000 1.081 32 H CA 1.113 57.204 56.048 0.073 0.000 1.334 32 H CB 0.417 30.377 29.762 0.331 0.000 1.385 32 H HN 0.152 nan 8.280 nan 0.000 0.504 33 Q N 0.341 120.126 119.800 -0.025 0.000 2.173 33 Q HA -0.139 4.214 4.340 0.023 0.000 0.208 33 Q C 2.127 178.064 176.000 -0.106 0.000 0.989 33 Q CA 2.482 58.205 55.803 -0.133 0.000 0.872 33 Q CB -0.450 28.189 28.738 -0.165 0.000 0.909 33 Q HN 0.420 nan 8.270 nan 0.000 0.420 34 T N -0.349 114.101 114.554 -0.173 0.000 2.812 34 T HA -0.106 4.258 4.350 0.023 0.000 0.264 34 T C 1.165 175.818 174.700 -0.078 0.000 1.042 34 T CA 1.294 63.278 62.100 -0.192 0.000 1.140 34 T CB -0.449 68.219 68.868 -0.334 0.000 0.870 34 T HN 0.306 nan 8.240 nan 0.000 0.445 35 Y N 1.187 121.518 120.300 0.053 0.000 2.193 35 Y HA -0.102 4.463 4.550 0.025 0.000 0.285 35 Y C 2.523 178.466 175.900 0.072 0.000 1.166 35 Y CA -0.134 58.024 58.100 0.097 0.000 1.181 35 Y CB -1.287 37.271 38.460 0.163 0.000 0.976 35 Y HN 0.034 nan 8.280 nan 0.000 0.520 36 V N 0.072 120.068 119.914 0.138 0.000 2.255 36 V HA -0.228 3.906 4.120 0.023 0.000 0.243 36 V C 1.950 178.055 176.094 0.017 0.000 1.038 36 V CA 2.025 64.297 62.300 -0.048 0.000 1.008 36 V CB -0.584 31.114 31.823 -0.207 0.000 0.645 36 V HN 0.269 nan 8.190 nan 0.000 0.449 37 D N 0.547 120.944 120.400 -0.006 0.000 2.133 37 D HA -0.175 4.478 4.640 0.023 0.000 0.195 37 D C 1.953 178.271 176.300 0.030 0.000 0.997 37 D CA 1.460 55.458 54.000 -0.003 0.000 0.840 37 D CB -0.458 40.324 40.800 -0.029 0.000 0.947 37 D HN 0.367 nan 8.370 nan 0.000 0.452 38 N N 0.314 119.048 118.700 0.058 0.000 2.270 38 N HA -0.008 4.746 4.740 0.023 0.000 0.181 38 N C 1.692 177.262 175.510 0.099 0.000 1.016 38 N CA 1.045 54.140 53.050 0.075 0.000 0.870 38 N CB -0.333 38.210 38.487 0.094 0.000 0.979 38 N HN 0.136 nan 8.380 nan 0.000 0.431 39 A N 1.481 124.387 122.820 0.143 0.000 1.877 39 A HA -0.135 4.198 4.320 0.023 0.000 0.216 39 A C 2.037 179.695 177.584 0.124 0.000 1.186 39 A CA 1.321 53.468 52.037 0.184 0.000 0.620 39 A CB -0.512 18.674 19.000 0.311 0.000 0.822 39 A HN 0.205 nan 8.150 nan 0.000 0.443 40 N N 0.111 118.861 118.700 0.083 0.000 2.069 40 N HA -0.165 4.589 4.740 0.023 0.000 0.191 40 N C 1.626 177.137 175.510 0.001 0.000 1.031 40 N CA 1.759 54.807 53.050 -0.004 0.000 0.852 40 N CB -0.391 38.086 38.487 -0.017 0.000 1.018 40 N HN 0.554 nan 8.380 nan 0.000 0.423 41 K N 0.706 121.117 120.400 0.018 0.000 2.103 41 K HA -0.025 4.309 4.320 0.023 0.000 0.207 41 K C 2.069 178.682 176.600 0.023 0.000 1.048 41 K CA 1.304 57.601 56.287 0.016 0.000 0.930 41 K CB -0.153 32.358 32.500 0.019 0.000 0.716 41 K HN 0.168 nan 8.250 nan 0.000 0.444 42 A N 1.081 123.923 122.820 0.037 0.000 1.858 42 A HA -0.124 4.209 4.320 0.023 0.000 0.216 42 A C 2.007 179.609 177.584 0.030 0.000 1.190 42 A CA 1.231 53.290 52.037 0.036 0.000 0.617 42 A CB -0.695 18.334 19.000 0.049 0.000 0.827 42 A HN 0.199 nan 8.150 nan 0.000 0.443 43 L N -0.457 120.783 121.223 0.028 0.000 2.450 43 L HA -0.188 4.166 4.340 0.023 0.000 0.224 43 L C 2.361 179.245 176.870 0.023 0.000 1.149 43 L CA 1.112 55.968 54.840 0.026 0.000 0.816 43 L CB -0.471 41.571 42.059 -0.029 0.000 0.932 43 L HN 0.477 nan 8.230 nan 0.000 0.449 44 E N 0.919 121.127 120.200 0.012 0.000 2.086 44 E HA -0.219 4.145 4.350 0.023 0.000 0.200 44 E C 2.090 178.702 176.600 0.021 0.000 1.012 44 E CA 1.670 58.076 56.400 0.009 0.000 0.812 44 E CB -0.348 29.357 29.700 0.008 0.000 0.743 44 E HN 0.375 nan 8.360 nan 0.000 0.453 45 G N -0.904 107.916 108.800 0.034 0.000 2.776 45 G HA2 -0.045 3.928 3.960 0.023 0.000 0.209 45 G HA3 -0.045 3.928 3.960 0.023 0.000 0.209 45 G C 0.473 175.408 174.900 0.059 0.000 1.145 45 G CA 0.993 46.118 45.100 0.041 0.000 0.791 45 G HN 0.408 nan 8.290 nan 0.000 0.530 46 T N -3.741 110.862 114.554 0.082 0.000 2.916 46 T HA 0.500 4.864 4.350 0.023 0.000 0.292 46 T C 0.265 175.034 174.700 0.116 0.000 1.064 46 T CA -0.603 61.592 62.100 0.158 0.000 1.011 46 T CB 2.426 71.459 68.868 0.276 0.000 1.152 46 T HN -0.158 nan 8.240 nan 0.000 0.510 47 E N -0.307 119.945 120.200 0.087 0.000 2.511 47 E HA 0.284 4.647 4.350 0.023 0.000 0.196 47 E C 0.033 176.443 176.600 -0.317 0.000 1.066 47 E CA 0.334 56.618 56.400 -0.194 0.000 0.871 47 E CB -0.471 28.972 29.700 -0.428 0.000 0.863 47 E HN 0.705 nan 8.360 nan 0.000 0.520 48 F N -1.836 118.112 119.950 -0.004 0.000 2.661 48 F HA 0.359 4.900 4.527 0.023 0.000 0.306 48 F C 1.771 177.561 175.800 -0.018 0.000 1.094 48 F CA 0.025 58.028 58.000 0.004 0.000 1.254 48 F CB 0.352 39.365 39.000 0.022 0.000 1.040 48 F HN 0.035 nan 8.300 nan 0.000 0.562 49 A N -0.320 122.548 122.820 0.080 0.000 2.066 49 A HA -0.099 4.234 4.320 0.023 0.000 0.218 49 A C 1.508 179.046 177.584 -0.077 0.000 1.157 49 A CA 1.482 53.498 52.037 -0.035 0.000 0.670 49 A CB -0.329 18.640 19.000 -0.051 0.000 0.804 49 A HN 0.177 nan 8.150 nan 0.000 0.453 50 D N -0.594 119.795 120.400 -0.019 0.000 2.340 50 D HA 0.204 4.857 4.640 0.023 0.000 0.217 50 D C 0.084 176.415 176.300 0.051 0.000 1.081 50 D CA 0.021 54.019 54.000 -0.003 0.000 0.842 50 D CB 0.140 40.936 40.800 -0.007 0.000 0.934 50 D HN 0.345 nan 8.370 nan 0.000 0.511 51 L N 2.601 123.881 121.223 0.095 0.000 2.380 51 L HA 0.195 4.549 4.340 0.023 0.000 0.273 51 L C -1.854 175.162 176.870 0.243 0.000 1.138 51 L CA -1.613 53.318 54.840 0.152 0.000 0.832 51 L CB 0.348 42.522 42.059 0.191 0.000 1.124 51 L HN -0.262 nan 8.230 nan 0.000 0.454 52 P HA -0.141 nan 4.420 nan 0.000 0.263 52 P C 0.802 178.222 177.300 0.200 0.000 1.168 52 P CA 0.319 63.536 63.100 0.194 0.000 0.759 52 P CB 0.718 32.479 31.700 0.101 0.000 0.782 53 V N 3.159 123.142 119.914 0.114 0.000 2.469 53 V HA -0.233 3.901 4.120 0.023 0.000 0.251 53 V C 2.157 178.231 176.094 -0.034 0.000 1.064 53 V CA 2.332 64.606 62.300 -0.043 0.000 1.066 53 V CB -0.770 30.800 31.823 -0.422 0.000 0.667 53 V HN 0.635 nan 8.190 nan 0.000 0.461 54 E N -1.389 118.782 120.200 -0.049 0.000 2.358 54 E HA -0.180 4.184 4.350 0.023 0.000 0.195 54 E C 1.867 178.453 176.600 -0.023 0.000 1.010 54 E CA 0.548 56.910 56.400 -0.064 0.000 0.856 54 E CB -0.337 29.314 29.700 -0.081 0.000 0.795 54 E HN 0.538 nan 8.360 nan 0.000 0.504 55 Q N 0.673 120.488 119.800 0.024 0.000 2.123 55 Q HA 0.046 4.400 4.340 0.023 0.000 0.196 55 Q C 2.296 178.339 176.000 0.072 0.000 0.958 55 Q CA 0.519 56.350 55.803 0.047 0.000 0.841 55 Q CB -0.661 28.119 28.738 0.071 0.000 0.915 55 Q HN 0.299 nan 8.270 nan 0.000 0.455 56 L N 1.672 122.962 121.223 0.111 0.000 2.043 56 L HA -0.148 4.205 4.340 0.023 0.000 0.212 56 L C 2.006 178.908 176.870 0.052 0.000 1.075 56 L CA 1.669 56.590 54.840 0.134 0.000 0.752 56 L CB -0.745 41.438 42.059 0.208 0.000 0.891 56 L HN 0.373 nan 8.230 nan 0.000 0.432 57 I N -3.047 117.530 120.570 0.011 0.000 3.176 57 I HA -0.143 4.040 4.170 0.023 0.000 0.275 57 I C 1.369 177.462 176.117 -0.040 0.000 1.298 57 I CA 0.778 62.059 61.300 -0.033 0.000 1.445 57 I CB -0.658 37.297 38.000 -0.075 0.000 1.075 57 I HN 0.404 nan 8.210 nan 0.000 0.482 58 Q N 1.150 120.939 119.800 -0.019 0.000 2.280 58 Q HA 0.158 4.511 4.340 0.023 0.000 0.201 58 Q C 0.447 176.451 176.000 0.007 0.000 0.890 58 Q CA 0.133 55.926 55.803 -0.017 0.000 0.947 58 Q CB 0.361 29.090 28.738 -0.015 0.000 1.081 58 Q HN 0.685 nan 8.270 nan 0.000 0.502 59 Q N 0.083 119.891 119.800 0.015 0.000 2.089 59 Q HA 0.215 4.569 4.340 0.023 0.000 0.248 59 Q C 0.889 176.866 176.000 -0.039 0.000 0.828 59 Q CA -0.068 55.755 55.803 0.034 0.000 1.102 59 Q CB 0.708 29.526 28.738 0.133 0.000 1.221 59 Q HN 0.315 nan 8.270 nan 0.000 0.455 60 L N 0.275 121.464 121.223 -0.056 0.000 2.362 60 L HA -0.137 4.217 4.340 0.023 0.000 0.219 60 L C 1.300 178.122 176.870 -0.080 0.000 1.134 60 L CA 0.842 55.625 54.840 -0.094 0.000 0.807 60 L CB -0.086 41.935 42.059 -0.063 0.000 0.927 60 L HN 0.239 nan 8.230 nan 0.000 0.447 61 D N 0.383 120.760 120.400 -0.039 0.000 2.224 61 D HA -0.106 4.547 4.640 0.023 0.000 0.205 61 D C 2.139 178.436 176.300 -0.004 0.000 0.965 61 D CA 0.920 54.909 54.000 -0.017 0.000 0.852 61 D CB 0.048 40.847 40.800 -0.001 0.000 0.947 61 D HN 0.360 nan 8.370 nan 0.000 0.494 62 R N 0.636 121.141 120.500 0.008 0.000 2.246 62 R HA 0.062 4.416 4.340 0.023 0.000 0.199 62 R C 1.116 177.431 176.300 0.024 0.000 0.984 62 R CA 0.001 56.152 56.100 0.084 0.000 1.015 62 R CB 0.225 30.659 30.300 0.225 0.000 0.930 62 R HN 0.096 nan 8.270 nan 0.000 0.475 63 V N -0.446 119.312 119.914 -0.260 0.000 3.083 63 V HA 0.341 4.475 4.120 0.023 0.000 0.306 63 V C -2.245 173.749 176.094 -0.167 0.000 1.077 63 V CA -2.646 59.345 62.300 -0.516 0.000 1.073 63 V CB 0.388 31.785 31.823 -0.709 0.000 1.081 63 V HN -0.105 nan 8.190 nan 0.000 0.474 64 P HA 0.126 nan 4.420 nan 0.000 0.263 64 P C 0.707 177.984 177.300 -0.038 0.000 1.175 64 P CA 0.840 63.928 63.100 -0.019 0.000 0.761 64 P CB 0.580 32.285 31.700 0.007 0.000 0.794 65 A N 4.296 127.108 122.820 -0.014 0.000 1.908 65 A HA -0.214 4.119 4.320 0.023 0.000 0.218 65 A C 1.681 179.258 177.584 -0.010 0.000 1.181 65 A CA 2.009 54.038 52.037 -0.013 0.000 0.627 65 A CB -1.057 17.943 19.000 -0.001 0.000 0.818 65 A HN 0.657 nan 8.150 nan 0.000 0.445 66 D N -1.116 119.283 120.400 -0.003 0.000 2.378 66 D HA -0.084 4.570 4.640 0.023 0.000 0.227 66 D C 1.165 177.465 176.300 0.001 0.000 1.012 66 D CA 0.730 54.732 54.000 0.003 0.000 0.905 66 D CB -0.102 40.703 40.800 0.008 0.000 0.895 66 D HN 0.319 nan 8.370 nan 0.000 0.532 67 K N 0.310 120.702 120.400 -0.013 0.000 2.367 67 K HA 0.063 4.397 4.320 0.023 0.000 0.195 67 K C 1.831 178.415 176.600 -0.026 0.000 1.060 67 K CA -0.155 56.122 56.287 -0.017 0.000 1.022 67 K CB 0.496 32.975 32.500 -0.034 0.000 0.894 67 K HN 0.153 nan 8.250 nan 0.000 0.540 68 K N 1.138 121.517 120.400 -0.036 0.000 2.044 68 K HA -0.164 4.169 4.320 0.023 0.000 0.210 68 K C 1.946 178.539 176.600 -0.013 0.000 1.049 68 K CA 1.943 58.205 56.287 -0.042 0.000 0.927 68 K CB -0.262 32.216 32.500 -0.037 0.000 0.713 68 K HN 0.176 nan 8.250 nan 0.000 0.443 69 G N 0.259 109.064 108.800 0.007 0.000 2.414 69 G HA2 -0.244 3.730 3.960 0.023 0.000 0.215 69 G HA3 -0.244 3.730 3.960 0.023 0.000 0.215 69 G C 1.605 176.531 174.900 0.044 0.000 1.188 69 G CA 0.983 46.099 45.100 0.028 0.000 0.783 69 G HN 0.461 nan 8.290 nan 0.000 0.537 70 A N 0.370 123.217 122.820 0.044 0.000 1.948 70 A HA 0.003 4.337 4.320 0.023 0.000 0.220 70 A C 2.446 180.071 177.584 0.069 0.000 1.177 70 A CA 1.539 53.614 52.037 0.063 0.000 0.636 70 A CB -0.372 18.660 19.000 0.052 0.000 0.815 70 A HN 0.381 nan 8.150 nan 0.000 0.449 71 L N -1.700 119.547 121.223 0.040 0.000 2.127 71 L HA -0.053 4.301 4.340 0.023 0.000 0.203 71 L C 2.709 179.600 176.870 0.035 0.000 1.080 71 L CA 1.204 56.070 54.840 0.043 0.000 0.768 71 L CB -0.471 41.587 42.059 -0.001 0.000 0.924 71 L HN 0.448 nan 8.230 nan 0.000 0.444 72 R N 0.621 121.131 120.500 0.016 0.000 2.112 72 R HA -0.224 4.130 4.340 0.023 0.000 0.242 72 R C 2.074 178.388 176.300 0.023 0.000 1.137 72 R CA 2.211 58.317 56.100 0.010 0.000 0.944 72 R CB -0.202 30.107 30.300 0.014 0.000 0.857 72 R HN 0.383 nan 8.270 nan 0.000 0.435 73 N N 0.422 119.158 118.700 0.059 0.000 2.058 73 N HA -0.124 4.630 4.740 0.023 0.000 0.191 73 N C 1.360 176.892 175.510 0.035 0.000 1.037 73 N CA 1.503 54.602 53.050 0.083 0.000 0.848 73 N CB -0.450 38.128 38.487 0.150 0.000 1.021 73 N HN 0.367 nan 8.380 nan 0.000 0.422 74 N N 0.387 119.148 118.700 0.101 0.000 2.368 74 N HA 0.097 4.850 4.740 0.023 0.000 0.178 74 N C 1.593 177.184 175.510 0.136 0.000 1.021 74 N CA 0.674 53.827 53.050 0.171 0.000 0.875 74 N CB -0.052 38.570 38.487 0.225 0.000 1.020 74 N HN 0.146 nan 8.380 nan 0.000 0.433 75 A N 1.141 124.029 122.820 0.114 0.000 1.930 75 A HA 0.039 4.373 4.320 0.023 0.000 0.217 75 A C 2.313 179.889 177.584 -0.013 0.000 1.175 75 A CA 1.804 53.897 52.037 0.093 0.000 0.627 75 A CB -1.125 17.945 19.000 0.115 0.000 0.815 75 A HN 0.327 nan 8.150 nan 0.000 0.443 76 G N -0.255 108.510 108.800 -0.058 0.000 2.446 76 G HA2 -0.047 3.927 3.960 0.023 0.000 0.217 76 G HA3 -0.047 3.927 3.960 0.023 0.000 0.217 76 G C 1.580 176.341 174.900 -0.233 0.000 1.168 76 G CA 1.340 46.352 45.100 -0.147 0.000 0.771 76 G HN 0.709 nan 8.290 nan 0.000 0.551 77 G N -0.013 108.609 108.800 -0.298 0.000 2.476 77 G HA2 -0.326 3.647 3.960 0.023 0.000 0.218 77 G HA3 -0.326 3.647 3.960 0.023 0.000 0.218 77 G C 1.686 176.536 174.900 -0.083 0.000 1.164 77 G CA 1.547 46.307 45.100 -0.567 0.000 0.768 77 G HN 0.559 nan 8.290 nan 0.000 0.560 78 H N 1.202 120.244 119.070 -0.047 0.000 2.389 78 H HA 0.229 4.799 4.556 0.023 0.000 0.299 78 H C 2.615 177.920 175.328 -0.039 0.000 1.081 78 H CA 1.520 57.630 56.048 0.103 0.000 1.345 78 H CB -0.405 29.384 29.762 0.046 0.000 1.393 78 H HN 0.279 nan 8.280 nan 0.000 0.520 79 A N 0.583 123.257 122.820 -0.244 0.000 1.873 79 A HA -0.168 4.166 4.320 0.023 0.000 0.215 79 A C 2.282 179.660 177.584 -0.344 0.000 1.186 79 A CA 1.492 53.327 52.037 -0.337 0.000 0.616 79 A CB -0.389 18.446 19.000 -0.275 0.000 0.823 79 A HN 0.488 nan 8.150 nan 0.000 0.442 80 N N -0.222 118.214 118.700 -0.441 0.000 2.058 80 N HA -0.153 4.600 4.740 0.023 0.000 0.191 80 N C 1.547 176.627 175.510 -0.716 0.000 1.037 80 N CA 1.978 54.590 53.050 -0.729 0.000 0.848 80 N CB -0.741 37.008 38.487 -1.230 0.000 1.021 80 N HN 0.735 nan 8.380 nan 0.000 0.422 81 H N -0.152 118.588 119.070 -0.550 0.000 2.395 81 H HA 0.153 4.724 4.556 0.024 0.000 0.299 81 H C 2.109 177.021 175.328 -0.692 0.000 1.070 81 H CA 1.352 56.973 56.048 -0.713 0.000 1.356 81 H CB 0.016 29.216 29.762 -0.937 0.000 1.401 81 H HN 0.114 nan 8.280 nan 0.000 0.524 82 S N 0.242 115.820 115.700 -0.203 0.000 2.370 82 S HA -0.226 4.258 4.470 0.023 0.000 0.226 82 S C 2.129 176.735 174.600 0.011 0.000 1.033 82 S CA 1.307 59.550 58.200 0.072 0.000 1.011 82 S CB -0.204 62.973 63.200 -0.038 0.000 0.852 82 S HN 0.394 nan 8.310 nan 0.000 0.457 83 M N 0.026 119.580 119.600 -0.076 0.000 2.086 83 M HA -0.111 4.383 4.480 0.023 0.000 0.261 83 M C 1.958 178.299 176.300 0.068 0.000 1.067 83 M CA 1.598 56.903 55.300 0.008 0.000 1.116 83 M CB -0.243 32.369 32.600 0.020 0.000 1.348 83 M HN 0.370 nan 8.290 nan 0.000 0.407 84 F N 0.006 119.833 119.950 -0.205 0.000 2.134 84 F HA -0.213 4.327 4.527 0.022 0.000 0.299 84 F C 1.429 177.247 175.800 0.029 0.000 1.097 84 F CA 1.722 59.641 58.000 -0.134 0.000 1.264 84 F CB -0.786 38.024 39.000 -0.317 0.000 1.001 84 F HN 0.234 nan 8.300 nan 0.000 0.479 85 W N 0.232 121.634 121.300 0.170 0.000 2.388 85 W HA -0.133 4.542 4.660 0.026 0.000 0.294 85 W C 2.468 179.042 176.519 0.091 0.000 1.212 85 W CA 0.723 58.122 57.345 0.090 0.000 1.271 85 W CB -0.703 28.805 29.460 0.080 0.000 1.126 85 W HN 0.032 nan 8.180 nan 0.000 0.535 86 Q N 0.166 120.121 119.800 0.259 0.000 2.245 86 Q HA -0.121 4.233 4.340 0.023 0.000 0.201 86 Q C 1.772 177.838 176.000 0.110 0.000 0.955 86 Q CA 1.072 56.978 55.803 0.173 0.000 0.870 86 Q CB -0.203 28.611 28.738 0.126 0.000 0.945 86 Q HN 0.432 nan 8.270 nan 0.000 0.461 87 I N -2.859 117.745 120.570 0.057 0.000 3.735 87 I HA 0.157 4.341 4.170 0.023 0.000 0.310 87 I C 0.208 176.231 176.117 -0.157 0.000 1.270 87 I CA 0.462 61.739 61.300 -0.038 0.000 1.207 87 I CB -0.139 37.850 38.000 -0.018 0.000 1.013 87 I HN -0.078 nan 8.210 nan 0.000 0.452 88 M N 0.635 120.178 119.600 -0.094 0.000 2.644 88 M HA 0.786 5.280 4.480 0.023 0.000 0.316 88 M C 0.141 176.338 176.300 -0.171 0.000 1.200 88 M CA -0.492 54.673 55.300 -0.224 0.000 0.944 88 M CB 2.224 34.672 32.600 -0.252 0.000 1.691 88 M HN 0.231 nan 8.290 nan 0.000 0.471 89 G N 0.580 109.192 108.800 -0.313 0.000 2.646 89 G HA2 0.341 4.314 3.960 0.023 0.000 0.291 89 G HA3 0.341 4.314 3.960 0.023 0.000 0.291 89 G C -2.209 172.524 174.900 -0.279 0.000 1.445 89 G CA -0.613 44.312 45.100 -0.291 0.000 0.814 89 G HN 0.641 nan 8.290 nan 0.000 0.495 90 Q N -0.198 119.471 119.800 -0.219 0.000 2.340 90 Q HA 0.464 4.818 4.340 0.023 0.000 0.249 90 Q C 1.083 177.055 176.000 -0.046 0.000 0.957 90 Q CA 0.653 56.387 55.803 -0.115 0.000 0.882 90 Q CB 0.758 29.453 28.738 -0.070 0.000 1.235 90 Q HN 1.977 nan 8.270 nan 0.000 0.439 91 G N 3.033 111.827 108.800 -0.011 0.000 2.338 91 G HA2 -0.220 3.753 3.960 0.023 0.000 0.296 91 G HA3 -0.220 3.753 3.960 0.023 0.000 0.296 91 G C -0.393 174.511 174.900 0.007 0.000 1.040 91 G CA 0.130 45.236 45.100 0.010 0.000 1.004 91 G HN 0.544 nan 8.290 nan 0.000 0.509 92 Q N -0.060 119.739 119.800 -0.002 0.000 2.286 92 Q HA 0.540 4.894 4.340 0.023 0.000 0.257 92 Q C 1.081 177.104 176.000 0.038 0.000 0.941 92 Q CA 0.470 56.281 55.803 0.013 0.000 0.912 92 Q CB 1.210 29.942 28.738 -0.011 0.000 1.192 92 Q HN 1.696 nan 8.270 nan 0.000 0.410 98 N N 1.539 120.275 118.700 0.060 0.000 2.470 98 N HA 0.536 5.290 4.740 0.023 0.000 0.268 98 N C -0.135 175.399 175.510 0.039 0.000 1.136 98 N CA 0.738 53.853 53.050 0.108 0.000 0.961 98 N CB 0.234 38.840 38.487 0.199 0.000 1.067 98 N HN 0.761 nan 8.380 nan 0.000 0.468 99 Q N 1.767 121.411 119.800 -0.261 0.000 2.687 99 Q HA 0.570 4.924 4.340 0.023 0.000 0.295 99 Q C -3.047 172.211 176.000 -1.236 0.000 0.920 99 Q CA -1.559 53.578 55.803 -1.111 0.000 0.766 99 Q CB 1.496 29.449 28.738 -1.309 0.000 1.467 99 Q HN 0.272 nan 8.270 nan 0.000 0.415 100 P HA 0.300 nan 4.420 nan 0.000 0.282 100 P C -0.771 176.184 177.300 -0.575 0.000 1.287 100 P CA -0.204 62.348 63.100 -0.913 0.000 0.792 100 P CB 1.316 32.467 31.700 -0.916 0.000 1.163 101 S N -3.231 112.275 115.700 -0.324 0.000 2.790 101 S HA 0.728 5.212 4.470 0.023 0.000 0.292 101 S C 0.241 174.753 174.600 -0.147 0.000 1.197 101 S CA 0.008 58.072 58.200 -0.227 0.000 0.851 101 S CB 0.707 63.809 63.200 -0.163 0.000 1.217 101 S HN 0.921 nan 8.310 nan 0.000 0.526 102 G N 0.971 109.711 108.800 -0.101 0.000 2.569 102 G HA2 -0.281 3.692 3.960 0.023 0.000 0.259 102 G HA3 -0.281 3.692 3.960 0.023 0.000 0.259 102 G C 0.506 175.377 174.900 -0.049 0.000 1.263 102 G CA 0.643 45.712 45.100 -0.052 0.000 0.928 102 G HN 1.085 nan 8.290 nan 0.000 0.572 103 E N -0.850 119.356 120.200 0.010 0.000 2.097 103 E HA -0.195 4.168 4.350 0.023 0.000 0.196 103 E C 2.669 179.232 176.600 -0.062 0.000 1.000 103 E CA 1.890 58.327 56.400 0.061 0.000 0.804 103 E CB -0.126 29.691 29.700 0.195 0.000 0.740 103 E HN 0.493 nan 8.360 nan 0.000 0.454 104 L N 0.585 121.723 121.223 -0.142 0.000 2.023 104 L HA -0.124 4.230 4.340 0.023 0.000 0.205 104 L C 2.299 178.974 176.870 -0.324 0.000 1.073 104 L CA 1.296 55.907 54.840 -0.381 0.000 0.745 104 L CB -0.722 41.201 42.059 -0.226 0.000 0.900 104 L HN 0.223 nan 8.230 nan 0.000 0.435 105 L N 0.015 121.081 121.223 -0.261 0.000 2.043 105 L HA -0.259 4.094 4.340 0.023 0.000 0.212 105 L C 2.109 178.876 176.870 -0.171 0.000 1.075 105 L CA 2.026 56.712 54.840 -0.257 0.000 0.752 105 L CB -1.154 40.744 42.059 -0.268 0.000 0.891 105 L HN 0.382 nan 8.230 nan 0.000 0.432 106 D N -0.072 120.246 120.400 -0.136 0.000 2.092 106 D HA -0.214 4.439 4.640 0.023 0.000 0.193 106 D C 2.205 178.450 176.300 -0.091 0.000 0.994 106 D CA 1.729 55.677 54.000 -0.087 0.000 0.828 106 D CB -0.410 40.360 40.800 -0.050 0.000 0.963 106 D HN 0.499 nan 8.370 nan 0.000 0.450 107 A N 0.938 123.667 122.820 -0.152 0.000 1.892 107 A HA -0.207 4.126 4.320 0.023 0.000 0.218 107 A C 2.445 179.962 177.584 -0.113 0.000 1.188 107 A CA 1.282 53.220 52.037 -0.165 0.000 0.631 107 A CB -0.879 17.851 19.000 -0.451 0.000 0.822 107 A HN 0.225 nan 8.150 nan 0.000 0.447 108 I N -0.222 120.281 120.570 -0.110 0.000 2.179 108 I HA -0.267 3.917 4.170 0.023 0.000 0.242 108 I C 2.239 178.436 176.117 0.133 0.000 1.088 108 I CA 1.251 62.589 61.300 0.064 0.000 1.357 108 I CB -0.444 37.498 38.000 -0.096 0.000 1.051 108 I HN 0.328 nan 8.210 nan 0.000 0.409 109 N N 0.584 119.301 118.700 0.029 0.000 2.069 109 N HA -0.193 4.561 4.740 0.023 0.000 0.191 109 N C 2.081 177.599 175.510 0.013 0.000 1.031 109 N CA 1.975 55.045 53.050 0.034 0.000 0.852 109 N CB -0.569 37.915 38.487 -0.006 0.000 1.018 109 N HN 0.407 nan 8.380 nan 0.000 0.423 110 S N 0.439 116.124 115.700 -0.025 0.000 2.356 110 S HA -0.000 4.483 4.470 0.023 0.000 0.223 110 S C 2.081 176.621 174.600 -0.099 0.000 1.032 110 S CA 1.311 59.483 58.200 -0.046 0.000 1.005 110 S CB -0.340 62.836 63.200 -0.040 0.000 0.867 110 S HN 0.323 nan 8.310 nan 0.000 0.449 111 A N -0.022 122.682 122.820 -0.194 0.000 1.968 111 A HA 0.325 4.658 4.320 0.023 0.000 0.217 111 A C 1.582 178.803 177.584 -0.606 0.000 1.169 111 A CA 0.959 52.718 52.037 -0.463 0.000 0.638 111 A CB -0.543 18.003 19.000 -0.757 0.000 0.812 111 A HN 0.622 nan 8.150 nan 0.000 0.446 112 F N -2.503 117.477 119.950 0.051 0.000 2.746 112 F HA 0.410 4.954 4.527 0.028 0.000 0.313 112 F C 1.876 177.707 175.800 0.052 0.000 1.095 112 F CA 0.357 58.405 58.000 0.080 0.000 1.224 112 F CB 0.618 39.710 39.000 0.153 0.000 1.060 112 F HN 0.366 nan 8.300 nan 0.000 0.584 113 G N 0.432 109.326 108.800 0.156 0.000 2.399 113 G HA2 -0.192 3.782 3.960 0.023 0.000 0.216 113 G HA3 -0.192 3.782 3.960 0.023 0.000 0.216 113 G C 0.302 175.258 174.900 0.093 0.000 1.096 113 G CA 0.169 45.328 45.100 0.098 0.000 0.650 113 G HN 0.813 nan 8.290 nan 0.000 0.512 114 S N -1.596 114.185 115.700 0.134 0.000 2.636 114 S HA 0.596 5.080 4.470 0.023 0.000 0.266 114 S C 0.225 174.915 174.600 0.149 0.000 1.147 114 S CA 0.369 58.630 58.200 0.102 0.000 0.815 114 S CB 0.817 64.051 63.200 0.058 0.000 1.119 114 S HN 1.260 nan 8.310 nan 0.000 0.470 115 F N 1.676 121.591 119.950 -0.059 0.000 2.134 115 F HA 0.027 4.568 4.527 0.023 0.000 0.299 115 F C 1.753 177.493 175.800 -0.100 0.000 1.097 115 F CA 2.119 60.064 58.000 -0.091 0.000 1.264 115 F CB -0.504 38.361 39.000 -0.224 0.000 1.001 115 F HN 0.684 nan 8.300 nan 0.000 0.479 116 D N 0.349 120.681 120.400 -0.113 0.000 2.149 116 D HA -0.175 4.479 4.640 0.023 0.000 0.198 116 D C 2.329 178.474 176.300 -0.259 0.000 0.990 116 D CA 1.474 55.324 54.000 -0.249 0.000 0.839 116 D CB -0.549 40.187 40.800 -0.107 0.000 0.948 116 D HN 0.391 nan 8.370 nan 0.000 0.460 117 A N 0.177 122.926 122.820 -0.118 0.000 1.897 117 A HA -0.099 4.235 4.320 0.023 0.000 0.215 117 A C 2.059 179.573 177.584 -0.116 0.000 1.181 117 A CA 0.846 52.849 52.037 -0.056 0.000 0.620 117 A CB -0.869 18.168 19.000 0.062 0.000 0.821 117 A HN 0.282 nan 8.150 nan 0.000 0.443 118 F N 1.105 120.884 119.950 -0.285 0.000 2.102 118 F HA -0.138 4.399 4.527 0.016 0.000 0.298 118 F C 2.008 177.520 175.800 -0.480 0.000 1.105 118 F CA 2.092 59.755 58.000 -0.560 0.000 1.239 118 F CB -0.355 38.253 39.000 -0.655 0.000 0.991 118 F HN 0.093 nan 8.300 nan 0.000 0.474 119 K N 0.120 119.812 120.400 -1.180 0.000 2.044 119 K HA -0.256 4.078 4.320 0.023 0.000 0.210 119 K C 2.147 178.471 176.600 -0.460 0.000 1.049 119 K CA 2.182 57.765 56.287 -1.174 0.000 0.927 119 K CB -0.462 31.221 32.500 -1.361 0.000 0.713 119 K HN 0.491 nan 8.250 nan 0.000 0.443 120 Q N 0.680 120.278 119.800 -0.338 0.000 2.061 120 Q HA -0.228 4.125 4.340 0.023 0.000 0.204 120 Q C 2.150 178.079 176.000 -0.119 0.000 0.984 120 Q CA 1.723 57.431 55.803 -0.159 0.000 0.846 120 Q CB -0.111 28.558 28.738 -0.114 0.000 0.902 120 Q HN 0.143 nan 8.270 nan 0.000 0.421 121 K N 0.263 120.570 120.400 -0.154 0.000 2.057 121 K HA -0.169 4.165 4.320 0.023 0.000 0.207 121 K C 1.670 178.238 176.600 -0.053 0.000 1.049 121 K CA 1.160 57.411 56.287 -0.059 0.000 0.931 121 K CB -0.301 32.205 32.500 0.010 0.000 0.714 121 K HN 0.113 nan 8.250 nan 0.000 0.440 122 F N 1.841 121.588 119.950 -0.339 0.000 2.102 122 F HA -0.126 4.413 4.527 0.019 0.000 0.298 122 F C 1.805 177.525 175.800 -0.133 0.000 1.105 122 F CA 1.752 59.615 58.000 -0.227 0.000 1.239 122 F CB -0.052 38.740 39.000 -0.348 0.000 0.991 122 F HN 0.140 nan 8.300 nan 0.000 0.474 123 E N -0.289 119.965 120.200 0.089 0.000 2.118 123 E HA -0.234 4.129 4.350 0.023 0.000 0.195 123 E C 1.728 178.252 176.600 -0.127 0.000 0.992 123 E CA 1.382 57.770 56.400 -0.021 0.000 0.804 123 E CB -0.244 29.497 29.700 0.068 0.000 0.741 123 E HN 0.460 nan 8.360 nan 0.000 0.458 124 D N 0.255 120.597 120.400 -0.097 0.000 2.149 124 D HA -0.058 4.596 4.640 0.023 0.000 0.201 124 D C 1.891 178.123 176.300 -0.112 0.000 0.972 124 D CA 1.031 54.979 54.000 -0.087 0.000 0.835 124 D CB -0.153 40.618 40.800 -0.048 0.000 0.966 124 D HN 0.131 nan 8.370 nan 0.000 0.476 125 A N 1.242 123.975 122.820 -0.145 0.000 1.877 125 A HA -0.091 4.242 4.320 0.023 0.000 0.216 125 A C 2.333 179.783 177.584 -0.223 0.000 1.186 125 A CA 2.327 54.274 52.037 -0.151 0.000 0.620 125 A CB -0.793 18.113 19.000 -0.158 0.000 0.822 125 A HN 0.229 nan 8.150 nan 0.000 0.443 126 A N -0.319 122.280 122.820 -0.369 0.000 1.883 126 A HA -0.193 4.140 4.320 0.023 0.000 0.217 126 A C 2.153 179.585 177.584 -0.253 0.000 1.186 126 A CA 1.921 53.724 52.037 -0.390 0.000 0.624 126 A CB -0.458 18.216 19.000 -0.542 0.000 0.822 126 A HN 0.545 nan 8.150 nan 0.000 0.444 127 K N -0.825 119.456 120.400 -0.197 0.000 2.025 127 K HA -0.102 4.232 4.320 0.023 0.000 0.207 127 K C 2.072 178.626 176.600 -0.076 0.000 1.049 127 K CA 1.766 57.972 56.287 -0.134 0.000 0.933 127 K CB -0.393 32.045 32.500 -0.103 0.000 0.714 127 K HN 0.706 nan 8.250 nan 0.000 0.438 128 T N -0.728 113.789 114.554 -0.061 0.000 3.148 128 T HA 0.004 4.368 4.350 0.023 0.000 0.253 128 T C 0.811 175.520 174.700 0.015 0.000 1.134 128 T CA -0.158 61.936 62.100 -0.010 0.000 1.051 128 T CB -0.052 68.806 68.868 -0.015 0.000 0.959 128 T HN -0.094 nan 8.240 nan 0.000 0.525 129 R N 1.527 122.009 120.500 -0.029 0.000 2.399 129 R HA 0.319 4.672 4.340 0.023 0.000 0.324 129 R C -1.039 175.273 176.300 0.019 0.000 1.030 129 R CA -1.539 54.553 56.100 -0.015 0.000 0.984 129 R CB -1.303 28.942 30.300 -0.091 0.000 0.961 129 R HN 0.366 nan 8.270 nan 0.000 0.433 130 F N 5.317 125.212 119.950 -0.092 0.000 2.408 130 F HA 0.535 5.074 4.527 0.021 0.000 0.344 130 F C 1.157 176.880 175.800 -0.127 0.000 1.112 130 F CA 1.058 59.002 58.000 -0.095 0.000 1.096 130 F CB 1.148 40.106 39.000 -0.070 0.000 1.129 130 F HN 0.892 nan 8.300 nan 0.000 0.486 131 G N 3.264 111.642 108.800 -0.702 0.000 2.528 131 G HA2 -0.211 3.763 3.960 0.023 0.000 0.262 131 G HA3 -0.211 3.763 3.960 0.023 0.000 0.262 131 G C -0.678 173.929 174.900 -0.487 0.000 1.200 131 G CA -0.278 44.494 45.100 -0.546 0.000 0.951 131 G HN 0.873 nan 8.290 nan 0.000 0.566 132 S N 0.452 115.788 115.700 -0.607 0.000 2.585 132 S HA 0.812 5.295 4.470 0.023 0.000 0.277 132 S C 0.712 174.933 174.600 -0.633 0.000 1.241 132 S CA 0.780 58.380 58.200 -1.000 0.000 1.041 132 S CB 1.303 63.306 63.200 -1.995 0.000 0.987 132 S HN 2.267 nan 8.310 nan 0.000 0.512 133 G N 0.365 108.875 108.800 -0.483 0.000 2.336 133 G HA2 0.443 4.416 3.960 0.023 0.000 0.286 133 G HA3 0.443 4.416 3.960 0.023 0.000 0.286 133 G C -2.621 172.201 174.900 -0.130 0.000 1.269 133 G CA -0.869 44.243 45.100 0.020 0.000 0.873 133 G HN 0.553 nan 8.290 nan 0.000 0.494 134 W N -0.340 120.874 121.300 -0.143 0.000 3.033 134 W HA 0.777 5.449 4.660 0.019 0.000 0.336 134 W C 0.035 176.163 176.519 -0.651 0.000 1.173 134 W CA -0.164 56.874 57.345 -0.511 0.000 1.185 134 W CB 2.428 31.410 29.460 -0.796 0.000 1.425 134 W HN 0.970 nan 8.180 nan 0.000 0.536 135 A N 1.422 123.849 122.820 -0.654 0.000 2.350 135 A HA 0.915 5.248 4.320 0.023 0.000 0.324 135 A C -2.007 175.224 177.584 -0.588 0.000 1.118 135 A CA -0.581 51.074 52.037 -0.638 0.000 0.783 135 A CB 0.660 19.124 19.000 -0.894 0.000 1.236 135 A HN 0.640 nan 8.150 nan 0.000 0.457 136 W N 0.968 122.326 121.300 0.096 0.000 2.936 136 W HA 0.572 5.242 4.660 0.017 0.000 0.338 136 W C -0.743 176.070 176.519 0.491 0.000 1.121 136 W CA -0.643 56.897 57.345 0.325 0.000 1.209 136 W CB 1.937 31.513 29.460 0.193 0.000 1.420 136 W HN 0.527 nan 8.180 nan 0.000 0.516 137 L N 4.967 126.675 121.223 0.809 0.000 2.262 137 L HA 0.709 5.063 4.340 0.023 0.000 0.288 137 L C -0.424 176.722 176.870 0.459 0.000 1.035 137 L CA -0.855 54.357 54.840 0.621 0.000 0.820 137 L CB 0.231 42.606 42.059 0.526 0.000 1.204 137 L HN 0.305 nan 8.230 nan 0.000 0.424 138 V N 3.423 123.568 119.914 0.385 0.000 2.769 138 V HA 0.739 4.872 4.120 0.023 0.000 0.312 138 V C -0.334 175.900 176.094 0.235 0.000 1.058 138 V CA -0.801 61.652 62.300 0.255 0.000 0.952 138 V CB 1.782 33.706 31.823 0.168 0.000 1.019 138 V HN 0.401 nan 8.190 nan 0.000 0.445 139 V N 2.946 122.971 119.914 0.184 0.000 2.481 139 V HA 0.698 4.832 4.120 0.023 0.000 0.286 139 V C -0.040 176.111 176.094 0.096 0.000 1.042 139 V CA -0.261 62.136 62.300 0.163 0.000 0.928 139 V CB 1.350 33.264 31.823 0.152 0.000 0.986 139 V HN 1.091 nan 8.190 nan 0.000 0.462 140 K N 3.507 123.958 120.400 0.084 0.000 2.695 140 K HA 0.348 4.682 4.320 0.023 0.000 0.255 140 K C -0.629 175.996 176.600 0.041 0.000 1.016 140 K CA -0.267 56.051 56.287 0.053 0.000 0.928 140 K CB 0.649 33.186 32.500 0.061 0.000 1.235 140 K HN 0.625 nan 8.250 nan 0.000 0.467 141 D N 4.065 124.480 120.400 0.025 0.000 2.699 141 D HA -0.188 4.466 4.640 0.023 0.000 0.239 141 D C 0.682 176.995 176.300 0.022 0.000 1.136 141 D CA 1.809 55.819 54.000 0.017 0.000 0.668 141 D CB -1.143 39.666 40.800 0.014 0.000 1.060 141 D HN 1.144 nan 8.370 nan 0.000 0.429 142 G N -0.528 108.288 108.800 0.026 0.000 2.228 142 G HA2 -0.402 3.572 3.960 0.023 0.000 0.270 142 G HA3 -0.402 3.572 3.960 0.023 0.000 0.270 142 G C 0.432 175.386 174.900 0.089 0.000 0.976 142 G CA 1.263 46.385 45.100 0.037 0.000 0.636 142 G HN 0.501 nan 8.290 nan 0.000 0.542 143 K N -0.204 120.240 120.400 0.074 0.000 2.156 143 K HA 0.724 5.058 4.320 0.023 0.000 0.254 143 K C 0.522 177.176 176.600 0.090 0.000 0.950 143 K CA -0.785 55.538 56.287 0.061 0.000 0.849 143 K CB 1.345 33.852 32.500 0.011 0.000 1.100 143 K HN 0.147 nan 8.250 nan 0.000 0.434 144 L N 1.886 123.151 121.223 0.070 0.000 2.371 144 L HA 0.336 4.690 4.340 0.023 0.000 0.272 144 L C -0.184 176.752 176.870 0.111 0.000 1.124 144 L CA -0.121 54.806 54.840 0.144 0.000 0.816 144 L CB 0.906 43.080 42.059 0.192 0.000 1.129 144 L HN 0.670 nan 8.230 nan 0.000 0.448 145 D N 0.810 121.390 120.400 0.299 0.000 2.579 145 D HA 0.528 5.182 4.640 0.023 0.000 0.257 145 D C -1.440 175.194 176.300 0.557 0.000 1.176 145 D CA -0.266 53.968 54.000 0.390 0.000 0.914 145 D CB 2.635 43.565 40.800 0.218 0.000 1.431 145 D HN 0.045 nan 8.370 nan 0.000 0.454 146 V N 1.481 121.726 119.914 0.551 0.000 2.459 146 V HA 0.734 4.868 4.120 0.023 0.000 0.295 146 V C -0.004 176.280 176.094 0.316 0.000 1.029 146 V CA -0.496 62.086 62.300 0.470 0.000 0.874 146 V CB 1.346 33.426 31.823 0.428 0.000 0.985 146 V HN 0.530 nan 8.190 nan 0.000 0.438 147 V N 1.829 121.923 119.914 0.299 0.000 3.202 147 V HA 1.016 5.150 4.120 0.023 0.000 0.306 147 V C -0.508 175.739 176.094 0.255 0.000 1.283 147 V CA -0.453 61.990 62.300 0.239 0.000 1.065 147 V CB 2.005 33.968 31.823 0.235 0.000 1.079 147 V HN 0.970 nan 8.190 nan 0.000 0.448 148 S N 0.152 115.985 115.700 0.221 0.000 2.661 148 S HA 0.977 5.461 4.470 0.023 0.000 0.285 148 S C -0.454 174.325 174.600 0.299 0.000 1.138 148 S CA -0.008 58.338 58.200 0.243 0.000 0.855 148 S CB 2.001 65.234 63.200 0.054 0.000 1.136 148 S HN 2.343 nan 8.310 nan 0.000 0.484 149 T N -1.579 113.187 114.554 0.354 0.000 2.900 149 T HA 0.821 5.184 4.350 0.023 0.000 0.303 149 T C -0.246 174.613 174.700 0.265 0.000 1.142 149 T CA -0.614 61.681 62.100 0.324 0.000 1.007 149 T CB 1.151 70.291 68.868 0.454 0.000 1.156 149 T HN 1.396 nan 8.240 nan 0.000 0.490 150 A N 2.711 125.645 122.820 0.190 0.000 2.354 150 A HA 0.673 5.006 4.320 0.023 0.000 0.269 150 A C 1.017 178.747 177.584 0.243 0.000 1.109 150 A CA -0.382 51.742 52.037 0.145 0.000 0.800 150 A CB -0.565 18.486 19.000 0.086 0.000 1.045 150 A HN 1.059 nan 8.150 nan 0.000 0.489 151 N N 0.324 119.163 118.700 0.232 0.000 1.276 151 N HA -0.216 4.538 4.740 0.023 0.000 0.137 151 N C 0.265 176.256 175.510 0.801 0.000 0.642 151 N CA 1.854 55.206 53.050 0.502 0.000 0.986 151 N CB -0.659 38.034 38.487 0.345 0.000 1.277 151 N HN 0.771 nan 8.380 nan 0.000 0.495 152 Q N 1.955 122.043 119.800 0.480 0.000 2.188 152 Q HA 0.223 4.577 4.340 0.023 0.000 0.212 152 Q C -0.869 175.171 176.000 0.067 0.000 0.846 152 Q CA 0.056 55.985 55.803 0.209 0.000 0.989 152 Q CB -0.073 28.639 28.738 -0.044 0.000 1.114 152 Q HN 0.432 nan 8.270 nan 0.000 0.488 153 D N 1.786 122.272 120.400 0.144 0.000 2.472 153 D HA 0.026 4.679 4.640 0.023 0.000 0.237 153 D C 0.086 176.390 176.300 0.006 0.000 1.141 153 D CA 0.613 54.649 54.000 0.061 0.000 0.875 153 D CB 0.630 41.485 40.800 0.092 0.000 1.192 153 D HN -0.069 nan 8.370 nan 0.000 0.450 154 N N 1.441 120.035 118.700 -0.177 0.000 2.249 154 N HA 0.205 4.959 4.740 0.023 0.000 0.296 154 N C -2.302 172.933 175.510 -0.460 0.000 1.051 154 N CA -1.955 50.797 53.050 -0.496 0.000 0.815 154 N CB 2.432 40.615 38.487 -0.507 0.000 1.487 154 N HN -0.159 nan 8.380 nan 0.000 0.475 155 P HA -0.061 nan 4.420 nan 0.000 0.220 155 P C 1.475 178.617 177.300 -0.263 0.000 1.144 155 P CA 0.900 63.776 63.100 -0.374 0.000 0.800 155 P CB 0.363 31.824 31.700 -0.399 0.000 0.772 156 L N -2.003 119.035 121.223 -0.307 0.000 2.265 156 L HA -0.118 4.236 4.340 0.023 0.000 0.215 156 L C 2.117 178.903 176.870 -0.140 0.000 1.117 156 L CA 1.243 55.964 54.840 -0.199 0.000 0.782 156 L CB -0.768 41.167 42.059 -0.206 0.000 0.914 156 L HN 0.072 nan 8.230 nan 0.000 0.441 157 M N -0.607 118.907 119.600 -0.144 0.000 2.619 157 M HA 0.141 4.634 4.480 0.023 0.000 0.251 157 M C 1.064 177.325 176.300 -0.066 0.000 1.106 157 M CA 0.546 55.791 55.300 -0.092 0.000 1.086 157 M CB -0.335 32.214 32.600 -0.084 0.000 1.465 157 M HN 0.296 nan 8.290 nan 0.000 0.506 158 G N 1.168 109.924 108.800 -0.072 0.000 2.781 158 G HA2 -0.246 3.727 3.960 0.023 0.000 0.683 158 G HA3 -0.246 3.727 3.960 0.023 0.000 0.683 158 G C 0.020 174.900 174.900 -0.033 0.000 1.390 158 G CA -0.014 45.058 45.100 -0.046 0.000 0.850 158 G HN 0.467 nan 8.290 nan 0.000 0.557 159 E N 0.113 120.302 120.200 -0.018 0.000 2.077 159 E HA 0.009 4.372 4.350 0.023 0.000 0.193 159 E C 2.897 179.496 176.600 -0.002 0.000 0.989 159 E CA 2.342 58.739 56.400 -0.006 0.000 0.800 159 E CB -0.336 29.364 29.700 0.001 0.000 0.746 159 E HN 1.208 nan 8.360 nan 0.000 0.452 160 A N 0.249 123.066 122.820 -0.004 0.000 1.908 160 A HA -0.180 4.153 4.320 0.023 0.000 0.218 160 A C 2.114 179.698 177.584 -0.001 0.000 1.181 160 A CA 1.642 53.678 52.037 -0.001 0.000 0.627 160 A CB -0.392 18.607 19.000 -0.003 0.000 0.818 160 A HN 0.372 nan 8.150 nan 0.000 0.445 161 I N -2.008 118.558 120.570 -0.007 0.000 3.039 161 I HA 0.071 4.255 4.170 0.023 0.000 0.270 161 I C 2.493 178.612 176.117 0.002 0.000 1.150 161 I CA 0.836 62.133 61.300 -0.004 0.000 1.448 161 I CB 0.094 38.086 38.000 -0.014 0.000 1.197 161 I HN 0.255 nan 8.210 nan 0.000 0.450 162 A N -0.131 122.685 122.820 -0.007 0.000 2.195 162 A HA 0.380 4.713 4.320 0.023 0.000 0.210 162 A C 1.862 179.461 177.584 0.024 0.000 1.165 162 A CA 0.806 52.845 52.037 0.004 0.000 0.806 162 A CB -0.327 18.653 19.000 -0.033 0.000 0.847 162 A HN 0.530 nan 8.150 nan 0.000 0.482 163 G N -1.544 107.266 108.800 0.017 0.000 2.225 163 G HA2 -0.178 3.796 3.960 0.023 0.000 0.254 163 G HA3 -0.178 3.796 3.960 0.023 0.000 0.254 163 G C 0.479 175.396 174.900 0.029 0.000 0.988 163 G CA 0.833 45.949 45.100 0.027 0.000 0.625 163 G HN 1.863 nan 8.290 nan 0.000 0.527 164 V N -2.795 117.131 119.914 0.020 0.000 3.202 164 V HA 1.012 5.145 4.120 0.023 0.000 0.306 164 V C -0.150 175.936 176.094 -0.012 0.000 1.283 164 V CA 0.330 62.644 62.300 0.023 0.000 1.065 164 V CB 1.551 33.407 31.823 0.056 0.000 1.079 164 V HN 2.028 nan 8.190 nan 0.000 0.448 165 S N -1.003 114.690 115.700 -0.012 0.000 2.615 165 S HA 1.008 5.492 4.470 0.023 0.000 0.269 165 S C -0.176 174.409 174.600 -0.024 0.000 1.161 165 S CA 0.245 58.424 58.200 -0.036 0.000 0.817 165 S CB 1.067 64.255 63.200 -0.020 0.000 1.131 165 S HN 3.101 nan 8.310 nan 0.000 0.467 166 G N -0.050 108.727 108.800 -0.039 0.000 2.381 166 G HA2 0.296 4.269 3.960 0.023 0.000 0.672 166 G HA3 0.296 4.269 3.960 0.023 0.000 0.672 166 G C -0.932 173.935 174.900 -0.054 0.000 1.324 166 G CA -0.375 44.715 45.100 -0.015 0.000 0.975 166 G HN 1.188 nan 8.290 nan 0.000 0.593 167 T N 3.492 118.037 114.554 -0.016 0.000 2.756 167 T HA 0.626 4.990 4.350 0.023 0.000 0.290 167 T C -2.396 172.306 174.700 0.002 0.000 0.985 167 T CA -0.781 61.298 62.100 -0.036 0.000 0.955 167 T CB 1.758 70.622 68.868 -0.007 0.000 0.930 167 T HN 0.489 nan 8.240 nan 0.000 0.451 168 P HA 0.195 nan 4.420 nan 0.000 0.271 168 P C 0.664 178.050 177.300 0.143 0.000 1.220 168 P CA -0.213 62.919 63.100 0.054 0.000 0.768 168 P CB 0.399 32.017 31.700 -0.136 0.000 0.848 169 I N 0.673 121.386 120.570 0.238 0.000 4.288 169 I HA 0.412 4.596 4.170 0.023 0.000 0.331 169 I C -0.241 176.029 176.117 0.254 0.000 1.322 169 I CA 0.030 61.465 61.300 0.225 0.000 1.149 169 I CB 0.439 38.581 38.000 0.236 0.000 1.112 169 I HN 0.111 nan 8.210 nan 0.000 0.403 170 L N 1.190 122.625 121.223 0.353 0.000 2.506 170 L HA 0.929 5.282 4.340 0.023 0.000 0.257 170 L C -1.039 176.148 176.870 0.528 0.000 0.964 170 L CA -0.134 54.914 54.840 0.347 0.000 0.836 170 L CB 2.203 44.400 42.059 0.231 0.000 1.384 170 L HN 0.121 nan 8.230 nan 0.000 0.410 171 G N 2.025 111.092 108.800 0.444 0.000 2.733 171 G HA2 0.583 4.557 3.960 0.023 0.000 0.297 171 G HA3 0.583 4.557 3.960 0.023 0.000 0.297 171 G C -2.306 172.722 174.900 0.214 0.000 1.422 171 G CA -0.457 44.743 45.100 0.168 0.000 0.942 171 G HN 0.768 nan 8.290 nan 0.000 0.510 172 V N 1.530 121.361 119.914 -0.138 0.000 2.487 172 V HA 0.539 4.672 4.120 0.023 0.000 0.298 172 V C -0.918 174.662 176.094 -0.856 0.000 1.028 172 V CA -0.854 61.140 62.300 -0.510 0.000 0.860 172 V CB 1.664 32.894 31.823 -0.988 0.000 0.991 172 V HN 0.763 nan 8.190 nan 0.000 0.427 173 D N 4.357 123.882 120.400 -1.459 0.000 2.401 173 D HA 0.153 4.807 4.640 0.023 0.000 0.254 173 D C 0.592 176.359 176.300 -0.889 0.000 1.192 173 D CA 0.496 53.251 54.000 -2.075 0.000 0.885 173 D CB 1.670 41.196 40.800 -2.123 0.000 1.147 173 D HN 0.603 nan 8.370 nan 0.000 0.478 174 V N 1.590 121.085 119.914 -0.698 0.000 3.070 174 V HA 0.358 4.491 4.120 0.023 0.000 0.345 174 V C 0.029 176.002 176.094 -0.200 0.000 1.403 174 V CA -1.025 61.126 62.300 -0.248 0.000 1.155 174 V CB -1.076 30.603 31.823 -0.240 0.000 1.140 174 V HN 0.278 nan 8.190 nan 0.000 0.505 175 W N 1.513 122.422 121.300 -0.651 0.000 2.293 175 W HA 0.240 4.912 4.660 0.021 0.000 0.342 175 W C 1.577 177.627 176.519 -0.782 0.000 1.274 175 W CA 0.455 57.380 57.345 -0.701 0.000 1.290 175 W CB 0.205 29.034 29.460 -1.053 0.000 1.176 175 W HN 0.321 nan 8.180 nan 0.000 0.570 176 E N 0.676 120.531 120.200 -0.575 0.000 2.204 176 E HA -0.264 4.099 4.350 0.023 0.000 0.195 176 E C 2.061 178.236 176.600 -0.709 0.000 0.990 176 E CA 1.419 57.284 56.400 -0.892 0.000 0.821 176 E CB -0.186 29.148 29.700 -0.609 0.000 0.750 176 E HN 0.627 nan 8.360 nan 0.000 0.477 177 H N -0.789 118.045 119.070 -0.394 0.000 2.456 177 H HA 0.072 4.643 4.556 0.023 0.000 0.296 177 H C 1.856 176.899 175.328 -0.475 0.000 1.079 177 H CA 0.994 56.802 56.048 -0.399 0.000 1.322 177 H CB -0.092 29.324 29.762 -0.577 0.000 1.388 177 H HN 0.110 nan 8.280 nan 0.000 0.538 178 A N 0.970 123.404 122.820 -0.643 0.000 2.121 178 A HA -0.111 4.223 4.320 0.023 0.000 0.218 178 A C 1.477 178.909 177.584 -0.252 0.000 1.154 178 A CA 1.211 52.998 52.037 -0.416 0.000 0.679 178 A CB -0.677 18.106 19.000 -0.362 0.000 0.795 178 A HN 0.795 nan 8.150 nan 0.000 0.458 179 Y N -7.598 112.464 120.300 -0.395 0.000 2.648 179 Y HA 0.383 4.946 4.550 0.023 0.000 0.270 179 Y C 1.332 177.206 175.900 -0.043 0.000 1.043 179 Y CA -0.672 57.224 58.100 -0.340 0.000 1.238 179 Y CB -0.311 37.592 38.460 -0.929 0.000 1.385 179 Y HN 0.003 nan 8.280 nan 0.000 0.569 180 Y N 1.577 121.690 120.300 -0.311 0.000 2.293 180 Y HA -0.064 4.499 4.550 0.022 0.000 0.291 180 Y C 1.974 177.852 175.900 -0.036 0.000 1.137 180 Y CA 1.830 59.823 58.100 -0.178 0.000 1.202 180 Y CB -0.024 38.281 38.460 -0.258 0.000 0.990 180 Y HN 0.240 nan 8.280 nan 0.000 0.537 181 L N -0.578 120.683 121.223 0.062 0.000 2.093 181 L HA -0.216 4.137 4.340 0.023 0.000 0.208 181 L C 2.019 178.855 176.870 -0.056 0.000 1.085 181 L CA 1.654 56.509 54.840 0.025 0.000 0.755 181 L CB -0.405 41.680 42.059 0.043 0.000 0.904 181 L HN 0.206 nan 8.230 nan 0.000 0.435 182 N N -0.966 117.690 118.700 -0.074 0.000 2.387 182 N HA -0.087 4.667 4.740 0.023 0.000 0.176 182 N C 1.334 176.594 175.510 -0.418 0.000 1.022 182 N CA 1.063 53.952 53.050 -0.270 0.000 0.883 182 N CB 0.187 38.477 38.487 -0.329 0.000 1.019 182 N HN 0.233 nan 8.380 nan 0.000 0.435 183 Y N -0.078 120.202 120.300 -0.033 0.000 2.445 183 Y HA 0.285 4.849 4.550 0.025 0.000 0.247 183 Y C 0.770 176.559 175.900 -0.185 0.000 1.129 183 Y CA -0.468 57.605 58.100 -0.045 0.000 1.251 183 Y CB 0.404 38.891 38.460 0.043 0.000 1.176 183 Y HN -0.161 nan 8.280 nan 0.000 0.522 184 Q N 0.545 120.133 119.800 -0.353 0.000 1.932 184 Q HA -0.371 3.983 4.340 0.023 0.000 0.407 184 Q C 1.342 176.972 176.000 -0.616 0.000 0.787 184 Q CA 1.974 57.092 55.803 -1.142 0.000 0.852 184 Q CB -1.319 27.002 28.738 -0.694 0.000 3.472 184 Q HN 0.549 nan 8.270 nan 0.000 0.793 185 N N 1.012 119.563 118.700 -0.248 0.000 2.512 185 N HA -0.108 4.646 4.740 0.023 0.000 0.183 185 N C -0.190 175.384 175.510 0.107 0.000 1.073 185 N CA 0.822 53.940 53.050 0.113 0.000 0.911 185 N CB -0.063 38.489 38.487 0.108 0.000 0.964 185 N HN 0.354 nan 8.380 nan 0.000 0.447 186 R N 1.545 122.079 120.500 0.056 0.000 3.710 186 R HA 0.162 4.516 4.340 0.023 0.000 0.201 186 R C 1.292 177.516 176.300 -0.127 0.000 1.641 186 R CA -0.233 55.874 56.100 0.013 0.000 1.390 186 R CB 0.199 30.540 30.300 0.069 0.000 1.341 186 R HN 0.243 nan 8.270 nan 0.000 0.728 187 R N 1.936 122.297 120.500 -0.233 0.000 2.091 187 R HA -0.105 4.248 4.340 0.023 0.000 0.238 187 R C -0.825 175.251 176.300 -0.373 0.000 1.136 187 R CA 1.429 57.195 56.100 -0.556 0.000 0.959 187 R CB -0.525 29.494 30.300 -0.468 0.000 0.856 187 R HN 0.266 nan 8.270 nan 0.000 0.437 188 P HA -0.105 nan 4.420 nan 0.000 0.216 188 P C 0.282 177.478 177.300 -0.175 0.000 1.150 188 P CA 1.313 64.310 63.100 -0.172 0.000 0.837 188 P CB -0.027 31.617 31.700 -0.094 0.000 0.786 189 D N -1.822 118.482 120.400 -0.160 0.000 2.117 189 D HA -0.196 4.457 4.640 0.023 0.000 0.197 189 D C 1.829 177.869 176.300 -0.434 0.000 0.987 189 D CA 1.100 55.019 54.000 -0.135 0.000 0.829 189 D CB -1.098 39.741 40.800 0.065 0.000 0.961 189 D HN 0.191 nan 8.370 nan 0.000 0.460 190 Y N 1.636 121.344 120.300 -0.987 0.000 2.097 190 Y HA -0.193 4.371 4.550 0.023 0.000 0.282 190 Y C 2.128 177.702 175.900 -0.543 0.000 1.152 190 Y CA 1.384 58.793 58.100 -1.153 0.000 1.136 190 Y CB -0.693 37.145 38.460 -1.036 0.000 0.975 190 Y HN -0.080 nan 8.280 nan 0.000 0.498 191 L N -0.074 120.777 121.223 -0.620 0.000 2.079 191 L HA -0.255 4.099 4.340 0.023 0.000 0.210 191 L C 2.789 179.418 176.870 -0.402 0.000 1.081 191 L CA 1.286 55.759 54.840 -0.612 0.000 0.752 191 L CB -1.028 40.787 42.059 -0.406 0.000 0.896 191 L HN 0.395 nan 8.230 nan 0.000 0.433 192 A N -0.099 122.617 122.820 -0.173 0.000 1.898 192 A HA -0.126 4.208 4.320 0.023 0.000 0.216 192 A C 2.532 180.152 177.584 0.060 0.000 1.181 192 A CA 1.559 53.634 52.037 0.062 0.000 0.620 192 A CB -0.661 18.383 19.000 0.072 0.000 0.819 192 A HN 0.392 nan 8.150 nan 0.000 0.442 193 A N -1.254 121.553 122.820 -0.021 0.000 1.972 193 A HA -0.060 4.273 4.320 0.023 0.000 0.219 193 A C 1.973 179.506 177.584 -0.086 0.000 1.169 193 A CA 1.542 53.606 52.037 0.045 0.000 0.635 193 A CB -0.723 18.414 19.000 0.227 0.000 0.810 193 A HN 0.646 nan 8.150 nan 0.000 0.446 194 F N -0.487 119.220 119.950 -0.404 0.000 2.126 194 F HA -0.217 4.324 4.527 0.022 0.000 0.299 194 F C 1.896 177.460 175.800 -0.394 0.000 1.096 194 F CA 1.602 59.302 58.000 -0.500 0.000 1.255 194 F CB -0.603 37.917 39.000 -0.800 0.000 0.997 194 F HN 0.441 nan 8.300 nan 0.000 0.479 195 W N 0.751 121.977 121.300 -0.123 0.000 2.364 195 W HA -0.236 4.435 4.660 0.018 0.000 0.281 195 W C 2.220 178.641 176.519 -0.163 0.000 1.219 195 W CA 0.784 58.066 57.345 -0.105 0.000 1.220 195 W CB -0.731 28.759 29.460 0.050 0.000 1.127 195 W HN -0.021 nan 8.180 nan 0.000 0.556 196 N N 0.336 118.982 118.700 -0.090 0.000 2.289 196 N HA -0.123 4.631 4.740 0.023 0.000 0.184 196 N C 1.528 176.845 175.510 -0.321 0.000 1.016 196 N CA 2.019 54.896 53.050 -0.288 0.000 0.872 196 N CB -0.394 37.582 38.487 -0.853 0.000 0.973 196 N HN 0.256 nan 8.380 nan 0.000 0.433 197 V N -2.510 117.157 119.914 -0.412 0.000 3.427 197 V HA 0.273 4.407 4.120 0.023 0.000 0.305 197 V C 0.676 176.453 176.094 -0.528 0.000 1.412 197 V CA -0.353 61.721 62.300 -0.377 0.000 1.086 197 V CB -0.118 31.535 31.823 -0.283 0.000 0.964 197 V HN -0.249 nan 8.190 nan 0.000 0.439 198 V N 3.247 122.748 119.914 -0.688 0.000 2.673 198 V HA 0.112 4.245 4.120 0.023 0.000 0.303 198 V C 0.645 176.370 176.094 -0.616 0.000 1.046 198 V CA 0.505 62.296 62.300 -0.847 0.000 1.126 198 V CB 0.512 31.622 31.823 -1.187 0.000 0.934 198 V HN 0.681 nan 8.190 nan 0.000 0.487 199 N N 3.826 122.232 118.700 -0.490 0.000 2.437 199 N HA 0.148 4.901 4.740 0.023 0.000 0.243 199 N C 0.260 175.604 175.510 -0.277 0.000 1.041 199 N CA -0.365 52.529 53.050 -0.259 0.000 0.940 199 N CB 0.632 39.049 38.487 -0.116 0.000 1.133 199 N HN 0.680 nan 8.380 nan 0.000 0.506 200 W N 1.898 123.182 121.300 -0.026 0.000 2.678 200 W HA 0.061 4.732 4.660 0.019 0.000 0.256 200 W C 1.472 177.985 176.519 -0.010 0.000 1.280 200 W CA -0.277 57.056 57.345 -0.020 0.000 1.345 200 W CB 0.436 29.860 29.460 -0.060 0.000 1.118 200 W HN 0.463 nan 8.180 nan 0.000 0.629 201 D N 0.552 121.054 120.400 0.170 0.000 2.097 201 D HA -0.219 4.435 4.640 0.023 0.000 0.195 201 D C 1.782 178.141 176.300 0.099 0.000 0.989 201 D CA 1.710 55.778 54.000 0.114 0.000 0.827 201 D CB -0.426 40.419 40.800 0.075 0.000 0.966 201 D HN 0.219 nan 8.370 nan 0.000 0.456 202 E N 0.882 121.123 120.200 0.069 0.000 2.106 202 E HA -0.099 4.265 4.350 0.023 0.000 0.192 202 E C 2.041 178.693 176.600 0.087 0.000 0.984 202 E CA 0.520 56.958 56.400 0.063 0.000 0.806 202 E CB -0.118 29.605 29.700 0.038 0.000 0.750 202 E HN 0.010 nan 8.360 nan 0.000 0.458 203 V N 0.100 120.070 119.914 0.094 0.000 2.358 203 V HA -0.212 3.922 4.120 0.023 0.000 0.246 203 V C 2.398 178.619 176.094 0.212 0.000 1.047 203 V CA 1.737 64.128 62.300 0.151 0.000 1.035 203 V CB -0.660 31.255 31.823 0.154 0.000 0.658 203 V HN 0.248 nan 8.190 nan 0.000 0.452 204 S N -0.708 115.119 115.700 0.213 0.000 2.353 204 S HA -0.261 4.223 4.470 0.023 0.000 0.222 204 S C 2.117 176.832 174.600 0.192 0.000 1.035 204 S CA 1.753 60.073 58.200 0.201 0.000 1.025 204 S CB -0.332 62.957 63.200 0.148 0.000 0.902 204 S HN 0.492 nan 8.310 nan 0.000 0.440 205 K N 0.476 120.957 120.400 0.136 0.000 2.077 205 K HA -0.207 4.126 4.320 0.023 0.000 0.213 205 K C 2.285 178.945 176.600 0.099 0.000 1.051 205 K CA 1.638 57.985 56.287 0.100 0.000 0.929 205 K CB -0.157 32.391 32.500 0.080 0.000 0.715 205 K HN 0.222 nan 8.250 nan 0.000 0.451 206 R N -1.049 119.524 120.500 0.122 0.000 2.090 206 R HA -0.134 4.219 4.340 0.023 0.000 0.228 206 R C 2.260 178.643 176.300 0.138 0.000 1.110 206 R CA 1.257 57.426 56.100 0.114 0.000 0.973 206 R CB -0.457 29.916 30.300 0.123 0.000 0.869 206 R HN 0.278 nan 8.270 nan 0.000 0.440 207 Y N 1.482 121.825 120.300 0.070 0.000 2.114 207 Y HA -0.292 4.269 4.550 0.018 0.000 0.282 207 Y C 2.205 178.131 175.900 0.044 0.000 1.165 207 Y CA 1.352 59.490 58.100 0.064 0.000 1.148 207 Y CB -0.645 37.855 38.460 0.067 0.000 0.972 207 Y HN 0.069 nan 8.280 nan 0.000 0.504 208 A N 0.408 123.218 122.820 -0.017 0.000 1.883 208 A HA -0.142 4.192 4.320 0.023 0.000 0.217 208 A C 2.497 180.012 177.584 -0.114 0.000 1.186 208 A CA 2.407 54.382 52.037 -0.103 0.000 0.624 208 A CB -1.607 17.396 19.000 0.005 0.000 0.822 208 A HN 0.630 nan 8.150 nan 0.000 0.444 209 A N -0.126 122.666 122.820 -0.047 0.000 1.835 209 A HA 0.141 4.474 4.320 0.023 0.000 0.215 209 A C 2.557 180.104 177.584 -0.061 0.000 1.199 209 A CA 2.422 54.437 52.037 -0.037 0.000 0.615 209 A CB -1.334 17.664 19.000 -0.003 0.000 0.838 209 A HN 1.267 nan 8.150 nan 0.000 0.444 210 A N -0.608 122.180 122.820 -0.054 0.000 2.042 210 A HA -0.203 4.131 4.320 0.023 0.000 0.222 210 A C 1.953 179.471 177.584 -0.110 0.000 1.167 210 A CA 1.841 53.844 52.037 -0.056 0.000 0.649 210 A CB -0.484 18.511 19.000 -0.008 0.000 0.809 210 A HN 0.455 nan 8.150 nan 0.000 0.457 211 K N -0.510 119.764 120.400 -0.211 0.000 2.574 211 K HA 0.034 4.367 4.320 0.023 0.000 0.193 211 K C -0.299 176.225 176.600 -0.125 0.000 1.035 211 K CA 0.327 56.478 56.287 -0.228 0.000 0.982 211 K CB -0.345 31.929 32.500 -0.376 0.000 0.795 211 K HN 0.513 nan 8.250 nan 0.000 0.491 212 L N 1.958 123.128 121.223 -0.089 0.000 2.259 212 L HA 0.201 4.554 4.340 0.023 0.000 0.288 212 L C 0.110 176.956 176.870 -0.041 0.000 1.051 212 L CA -0.588 54.218 54.840 -0.057 0.000 0.824 212 L CB 0.934 42.966 42.059 -0.045 0.000 1.206 212 L HN -0.287 nan 8.230 nan 0.000 0.429 213 V N 0.000 119.892 119.914 -0.036 0.000 2.409 213 V HA 0.000 4.134 4.120 0.023 0.000 0.244 213 V CA 0.000 62.285 62.300 -0.025 0.000 1.235 213 V CB 0.000 31.810 31.823 -0.022 0.000 1.184 213 V HN 0.000 nan 8.190 nan 0.000 0.556