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 3k9s_1_A DATA FIRST_RESID 1 DATA SEQUENCE SYTLPSLPYA YDALEPHFDK QTMEIHHTKH HQTYVNNANA ALESLPEFAN DATA SEQUENCE LPVEELITKL DQLPADKKTV LRNNAGGHAN HSLFWKGLKK GTTLQGDLKA DATA SEQUENCE AIERDFGSVD NFKAEFEKAA ASRFGSGWAW LVLKGDKLAV VSTANQDSPL DATA SEQUENCE MGEAISGASG FPIMGLDVWE HAYYLKFQNR RPDYIKEFWN VVNWDEAAAR DATA SEQUENCE FAAKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.684 174.600 0.141 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 2 Y N 1.604 121.931 120.300 0.045 0.000 2.326 2 Y HA 0.681 5.229 4.550 -0.003 0.000 0.333 2 Y C 1.169 177.050 175.900 -0.033 0.000 1.240 2 Y CA -0.513 57.612 58.100 0.041 0.000 1.365 2 Y CB 0.875 39.310 38.460 -0.041 0.000 1.289 2 Y HN 0.661 nan 8.280 nan 0.000 0.548 3 T N 2.567 117.210 114.554 0.148 0.000 2.906 3 T HA 0.473 4.821 4.350 -0.003 0.000 0.295 3 T C -1.401 173.281 174.700 -0.030 0.000 1.075 3 T CA -0.841 61.278 62.100 0.032 0.000 1.005 3 T CB 0.856 69.757 68.868 0.055 0.000 1.136 3 T HN 0.460 nan 8.240 nan 0.000 0.498 4 L N 6.204 127.357 121.223 -0.116 0.000 2.418 4 L HA 0.444 4.783 4.340 -0.003 0.000 0.274 4 L C -1.944 174.906 176.870 -0.034 0.000 1.135 4 L CA -1.028 53.680 54.840 -0.219 0.000 0.870 4 L CB 0.235 42.095 42.059 -0.333 0.000 1.154 4 L HN 0.453 nan 8.230 nan 0.000 0.462 5 P HA 0.167 nan 4.420 nan 0.000 0.275 5 P C -0.898 176.501 177.300 0.166 0.000 1.228 5 P CA -0.472 62.727 63.100 0.164 0.000 0.786 5 P CB 0.771 32.632 31.700 0.269 0.000 0.927 6 S N 2.858 118.596 115.700 0.063 0.000 2.558 6 S HA 0.112 4.581 4.470 -0.003 0.000 0.288 6 S C 0.658 175.144 174.600 -0.189 0.000 1.318 6 S CA -0.618 57.556 58.200 -0.044 0.000 1.056 6 S CB -0.234 62.928 63.200 -0.064 0.000 0.853 6 S HN 0.328 nan 8.310 nan 0.000 0.505 7 L N 2.888 123.816 121.223 -0.492 0.000 2.452 7 L HA 0.254 4.592 4.340 -0.003 0.000 0.267 7 L C -1.214 175.288 176.870 -0.614 0.000 1.188 7 L CA -1.736 52.666 54.840 -0.730 0.000 0.821 7 L CB 0.283 41.686 42.059 -1.093 0.000 1.102 7 L HN 0.576 nan 8.230 nan 0.000 0.470 8 P HA 0.070 nan 4.420 nan 0.000 0.255 8 P C -1.334 175.748 177.300 -0.362 0.000 1.301 8 P CA 0.473 63.295 63.100 -0.463 0.000 0.817 8 P CB -0.002 31.546 31.700 -0.253 0.000 1.259 9 Y N -3.916 116.296 120.300 -0.147 0.000 2.779 9 Y HA 0.676 5.224 4.550 -0.003 0.000 0.340 9 Y C -0.678 175.081 175.900 -0.235 0.000 1.252 9 Y CA -2.608 55.410 58.100 -0.136 0.000 1.072 9 Y CB -0.135 38.278 38.460 -0.079 0.000 1.343 9 Y HN -0.121 nan 8.280 nan 0.000 0.450 10 A N 0.020 122.887 122.820 0.078 0.000 2.313 10 A HA 0.403 4.721 4.320 -0.003 0.000 0.261 10 A C -0.177 177.413 177.584 0.010 0.000 1.090 10 A CA -0.326 51.674 52.037 -0.063 0.000 0.807 10 A CB -0.252 18.751 19.000 0.005 0.000 1.055 10 A HN 0.816 nan 8.150 nan 0.000 0.492 11 Y N 0.053 120.403 120.300 0.083 0.000 2.483 11 Y HA -0.127 4.422 4.550 -0.002 0.000 0.291 11 Y C 1.681 177.646 175.900 0.107 0.000 1.143 11 Y CA 1.822 59.976 58.100 0.090 0.000 1.289 11 Y CB -0.112 38.377 38.460 0.048 0.000 0.983 11 Y HN 0.764 nan 8.280 nan 0.000 0.556 12 D N -1.484 119.032 120.400 0.193 0.000 2.363 12 D HA 0.148 4.786 4.640 -0.003 0.000 0.214 12 D C 1.657 177.995 176.300 0.064 0.000 1.093 12 D CA 0.564 54.640 54.000 0.127 0.000 0.837 12 D CB -0.385 40.473 40.800 0.096 0.000 0.948 12 D HN 0.113 nan 8.370 nan 0.000 0.507 13 A N 0.334 123.176 122.820 0.036 0.000 2.121 13 A HA 0.067 4.385 4.320 -0.003 0.000 0.218 13 A C 1.924 179.428 177.584 -0.134 0.000 1.154 13 A CA 0.628 52.625 52.037 -0.067 0.000 0.679 13 A CB -0.447 18.478 19.000 -0.126 0.000 0.795 13 A HN 0.370 nan 8.150 nan 0.000 0.458 14 L N -0.359 120.814 121.223 -0.082 0.000 2.728 14 L HA 0.162 4.501 4.340 -0.003 0.000 0.238 14 L C 0.010 176.907 176.870 0.045 0.000 1.143 14 L CA -0.415 54.392 54.840 -0.055 0.000 0.937 14 L CB -0.039 41.993 42.059 -0.044 0.000 1.225 14 L HN 0.194 nan 8.230 nan 0.000 0.507 15 E N 2.509 122.726 120.200 0.028 0.000 2.418 15 E HA 0.046 4.394 4.350 -0.003 0.000 0.261 15 E C -1.708 174.798 176.600 -0.156 0.000 1.070 15 E CA -1.143 55.246 56.400 -0.019 0.000 0.931 15 E CB 0.714 30.414 29.700 -0.001 0.000 0.954 15 E HN -0.016 nan 8.360 nan 0.000 0.439 16 P HA 0.114 nan 4.420 nan 0.000 0.249 16 P C 0.214 177.377 177.300 -0.229 0.000 1.583 16 P CA 0.301 63.246 63.100 -0.258 0.000 0.988 16 P CB 0.242 31.786 31.700 -0.260 0.000 1.530 17 H N -0.803 118.333 119.070 0.110 0.000 2.355 17 H HA 0.205 4.760 4.556 -0.002 0.000 0.312 17 H C 0.355 175.977 175.328 0.489 0.000 1.051 17 H CA 0.481 56.639 56.048 0.183 0.000 1.389 17 H CB -0.282 29.462 29.762 -0.031 0.000 1.455 17 H HN 0.080 nan 8.280 nan 0.000 0.575 18 F N 3.534 123.696 119.950 0.354 0.000 2.404 18 F HA 0.162 4.688 4.527 -0.003 0.000 0.339 18 F C 0.680 176.630 175.800 0.250 0.000 1.105 18 F CA -1.962 56.266 58.000 0.379 0.000 1.087 18 F CB 0.757 39.980 39.000 0.372 0.000 1.143 18 F HN 0.134 nan 8.300 nan 0.000 0.491 19 D N 2.849 123.485 120.400 0.393 0.000 2.345 19 D HA 0.073 4.712 4.640 -0.003 0.000 0.247 19 D C 0.689 177.121 176.300 0.220 0.000 1.108 19 D CA -0.373 53.756 54.000 0.214 0.000 0.894 19 D CB 1.462 42.325 40.800 0.106 0.000 1.203 19 D HN 0.698 nan 8.370 nan 0.000 0.430 20 K N 1.438 121.937 120.400 0.166 0.000 2.097 20 K HA -0.281 4.038 4.320 -0.003 0.000 0.206 20 K C 1.902 178.578 176.600 0.127 0.000 1.049 20 K CA 0.956 57.347 56.287 0.173 0.000 0.933 20 K CB -0.201 32.384 32.500 0.142 0.000 0.717 20 K HN 0.530 nan 8.250 nan 0.000 0.442 21 Q N 1.114 120.964 119.800 0.083 0.000 2.030 21 Q HA -0.155 4.183 4.340 -0.003 0.000 0.204 21 Q C 1.751 177.788 176.000 0.061 0.000 0.986 21 Q CA 2.466 58.294 55.803 0.042 0.000 0.843 21 Q CB -0.232 28.523 28.738 0.028 0.000 0.904 21 Q HN 0.431 nan 8.270 nan 0.000 0.420 22 T N 1.270 115.889 114.554 0.109 0.000 2.684 22 T HA -0.175 4.174 4.350 -0.003 0.000 0.267 22 T C 1.858 176.712 174.700 0.256 0.000 1.036 22 T CA 1.590 63.780 62.100 0.151 0.000 1.148 22 T CB -0.148 68.810 68.868 0.151 0.000 0.863 22 T HN 0.280 nan 8.240 nan 0.000 0.436 23 M N 1.005 120.791 119.600 0.310 0.000 2.106 23 M HA -0.110 4.368 4.480 -0.003 0.000 0.259 23 M C 2.313 178.766 176.300 0.255 0.000 1.068 23 M CA 1.542 57.091 55.300 0.416 0.000 1.100 23 M CB -1.068 31.807 32.600 0.458 0.000 1.351 23 M HN 0.404 nan 8.290 nan 0.000 0.404 24 E N 0.364 120.531 120.200 -0.055 0.000 2.072 24 E HA -0.123 4.225 4.350 -0.003 0.000 0.190 24 E C 2.041 178.488 176.600 -0.255 0.000 0.982 24 E CA 0.878 56.878 56.400 -0.667 0.000 0.803 24 E CB 0.049 29.293 29.700 -0.760 0.000 0.755 24 E HN 0.480 nan 8.360 nan 0.000 0.453 25 I N 0.093 120.638 120.570 -0.041 0.000 2.252 25 I HA -0.250 3.918 4.170 -0.003 0.000 0.245 25 I C 2.538 178.786 176.117 0.218 0.000 1.102 25 I CA 1.325 62.652 61.300 0.045 0.000 1.385 25 I CB -0.471 37.568 38.000 0.064 0.000 1.064 25 I HN 0.291 nan 8.210 nan 0.000 0.414 26 H N -0.316 118.876 119.070 0.204 0.000 2.353 26 H HA -0.245 4.309 4.556 -0.003 0.000 0.300 26 H C 2.445 178.024 175.328 0.418 0.000 1.090 26 H CA 1.733 57.969 56.048 0.314 0.000 1.327 26 H CB 0.140 30.194 29.762 0.487 0.000 1.383 26 H HN 0.372 nan 8.280 nan 0.000 0.508 27 H N -0.359 118.877 119.070 0.276 0.000 2.294 27 H HA -0.088 4.466 4.556 -0.003 0.000 0.306 27 H C 2.229 177.605 175.328 0.081 0.000 1.065 27 H CA 1.887 57.994 56.048 0.099 0.000 1.343 27 H CB 0.018 29.679 29.762 -0.168 0.000 1.396 27 H HN 0.493 nan 8.280 nan 0.000 0.506 28 T N -1.396 113.151 114.554 -0.013 0.000 3.055 28 T HA 0.035 4.384 4.350 -0.003 0.000 0.265 28 T C 1.503 176.123 174.700 -0.133 0.000 1.111 28 T CA 0.419 62.447 62.100 -0.120 0.000 1.118 28 T CB 0.270 69.091 68.868 -0.079 0.000 0.909 28 T HN 0.173 nan 8.240 nan 0.000 0.501 29 K N 0.071 120.409 120.400 -0.104 0.000 2.309 29 K HA 0.240 4.558 4.320 -0.003 0.000 0.210 29 K C 2.269 178.690 176.600 -0.298 0.000 1.114 29 K CA 0.438 56.605 56.287 -0.200 0.000 0.912 29 K CB -0.568 31.792 32.500 -0.233 0.000 1.198 29 K HN 0.362 nan 8.250 nan 0.000 0.471 30 H N 0.814 119.743 119.070 -0.235 0.000 2.270 30 H HA -0.100 4.455 4.556 -0.003 0.000 0.299 30 H C 2.220 177.173 175.328 -0.626 0.000 1.077 30 H CA 1.872 57.632 56.048 -0.479 0.000 1.294 30 H CB -0.249 29.234 29.762 -0.465 0.000 1.371 30 H HN 0.413 nan 8.280 nan 0.000 0.491 31 H N 0.428 119.370 119.070 -0.212 0.000 2.319 31 H HA -0.183 4.372 4.556 -0.003 0.000 0.299 31 H C 2.564 177.818 175.328 -0.124 0.000 1.092 31 H CA 1.324 57.331 56.048 -0.068 0.000 1.302 31 H CB 0.366 30.285 29.762 0.262 0.000 1.373 31 H HN 0.171 nan 8.280 nan 0.000 0.497 32 Q N 0.230 119.954 119.800 -0.127 0.000 2.112 32 Q HA -0.136 4.203 4.340 -0.003 0.000 0.206 32 Q C 2.220 178.134 176.000 -0.144 0.000 0.987 32 Q CA 2.466 58.158 55.803 -0.186 0.000 0.858 32 Q CB -0.457 28.162 28.738 -0.198 0.000 0.905 32 Q HN 0.390 nan 8.270 nan 0.000 0.420 33 T N -0.148 114.269 114.554 -0.228 0.000 2.821 33 T HA -0.118 4.230 4.350 -0.003 0.000 0.267 33 T C 1.082 175.722 174.700 -0.100 0.000 1.046 33 T CA 1.321 63.294 62.100 -0.213 0.000 1.139 33 T CB -0.377 68.305 68.868 -0.310 0.000 0.871 33 T HN 0.336 nan 8.240 nan 0.000 0.454 34 Y N 1.192 121.510 120.300 0.031 0.000 2.181 34 Y HA -0.085 4.464 4.550 -0.002 0.000 0.288 34 Y C 2.579 178.529 175.900 0.083 0.000 1.146 34 Y CA -0.249 57.897 58.100 0.077 0.000 1.164 34 Y CB -1.408 37.119 38.460 0.112 0.000 0.982 34 Y HN 0.007 nan 8.280 nan 0.000 0.515 35 V N 0.772 120.789 119.914 0.171 0.000 2.255 35 V HA -0.345 3.774 4.120 -0.003 0.000 0.247 35 V C 2.075 178.202 176.094 0.055 0.000 1.051 35 V CA 2.235 64.549 62.300 0.022 0.000 1.018 35 V CB -0.691 31.042 31.823 -0.151 0.000 0.641 35 V HN 0.427 nan 8.190 nan 0.000 0.445 36 N N 0.710 119.416 118.700 0.011 0.000 2.084 36 N HA -0.142 4.596 4.740 -0.003 0.000 0.190 36 N C 1.651 177.175 175.510 0.023 0.000 1.030 36 N CA 1.541 54.590 53.050 -0.002 0.000 0.849 36 N CB -0.684 37.785 38.487 -0.031 0.000 1.012 36 N HN 0.471 nan 8.380 nan 0.000 0.423 37 N N 0.864 119.598 118.700 0.055 0.000 2.188 37 N HA -0.018 4.720 4.740 -0.003 0.000 0.184 37 N C 1.599 177.157 175.510 0.080 0.000 1.018 37 N CA 1.074 54.165 53.050 0.069 0.000 0.858 37 N CB -0.377 38.173 38.487 0.105 0.000 0.989 37 N HN 0.251 nan 8.380 nan 0.000 0.426 38 A N 1.282 124.179 122.820 0.129 0.000 1.898 38 A HA -0.083 4.235 4.320 -0.003 0.000 0.216 38 A C 2.049 179.625 177.584 -0.013 0.000 1.181 38 A CA 1.182 53.296 52.037 0.130 0.000 0.620 38 A CB -0.427 18.780 19.000 0.344 0.000 0.819 38 A HN 0.188 nan 8.150 nan 0.000 0.442 39 N N 0.559 119.233 118.700 -0.043 0.000 2.166 39 N HA -0.108 4.630 4.740 -0.003 0.000 0.186 39 N C 1.861 177.331 175.510 -0.066 0.000 1.019 39 N CA 1.533 54.511 53.050 -0.119 0.000 0.856 39 N CB -0.545 37.896 38.487 -0.078 0.000 0.993 39 N HN 0.463 nan 8.380 nan 0.000 0.426 40 A N 0.786 123.590 122.820 -0.027 0.000 1.902 40 A HA 0.017 4.335 4.320 -0.003 0.000 0.217 40 A C 2.316 179.892 177.584 -0.013 0.000 1.181 40 A CA 1.936 53.964 52.037 -0.016 0.000 0.623 40 A CB -0.811 18.187 19.000 -0.002 0.000 0.818 40 A HN 0.313 nan 8.150 nan 0.000 0.443 41 A N -0.694 122.122 122.820 -0.007 0.000 1.969 41 A HA 0.103 4.421 4.320 -0.003 0.000 0.218 41 A C 1.948 179.522 177.584 -0.017 0.000 1.169 41 A CA 1.280 53.314 52.037 -0.005 0.000 0.635 41 A CB -0.435 18.571 19.000 0.010 0.000 0.810 41 A HN 0.452 nan 8.150 nan 0.000 0.445 42 L N -0.725 120.473 121.223 -0.042 0.000 2.591 42 L HA 0.018 4.357 4.340 -0.003 0.000 0.228 42 L C 2.159 179.013 176.870 -0.027 0.000 1.133 42 L CA 0.614 55.429 54.840 -0.042 0.000 0.880 42 L CB -0.097 41.892 42.059 -0.116 0.000 1.033 42 L HN 0.439 nan 8.230 nan 0.000 0.450 43 E N 1.139 121.322 120.200 -0.028 0.000 2.058 43 E HA -0.251 4.098 4.350 -0.003 0.000 0.194 43 E C 2.173 178.773 176.600 0.001 0.000 0.997 43 E CA 1.921 58.310 56.400 -0.018 0.000 0.801 43 E CB -0.070 29.621 29.700 -0.016 0.000 0.746 43 E HN 0.385 nan 8.360 nan 0.000 0.450 44 S N -0.634 115.071 115.700 0.009 0.000 2.607 44 S HA 0.040 4.508 4.470 -0.003 0.000 0.224 44 S C 0.677 175.304 174.600 0.044 0.000 0.969 44 S CA 0.060 58.273 58.200 0.021 0.000 0.927 44 S CB -0.203 63.008 63.200 0.018 0.000 0.772 44 S HN 0.250 nan 8.310 nan 0.000 0.533 45 L N 1.634 122.894 121.223 0.061 0.000 2.679 45 L HA 0.389 4.728 4.340 -0.003 0.000 0.238 45 L C -1.970 174.971 176.870 0.119 0.000 1.330 45 L CA -1.843 53.075 54.840 0.130 0.000 0.935 45 L CB 1.174 43.350 42.059 0.196 0.000 1.243 45 L HN 0.001 nan 8.230 nan 0.000 0.484 46 P HA -0.213 nan 4.420 nan 0.000 0.221 46 P C 1.159 178.457 177.300 -0.003 0.000 1.145 46 P CA 1.239 64.353 63.100 0.023 0.000 0.795 46 P CB 0.237 31.941 31.700 0.007 0.000 0.775 47 E N -0.509 119.669 120.200 -0.035 0.000 2.274 47 E HA -0.117 4.231 4.350 -0.003 0.000 0.194 47 E C 1.278 177.692 176.600 -0.310 0.000 0.996 47 E CA 0.964 57.243 56.400 -0.201 0.000 0.840 47 E CB -0.847 28.662 29.700 -0.318 0.000 0.772 47 E HN 0.264 nan 8.360 nan 0.000 0.491 48 F N 1.024 120.979 119.950 0.008 0.000 2.622 48 F HA 0.397 4.923 4.527 -0.003 0.000 0.288 48 F C 2.546 178.351 175.800 0.008 0.000 1.120 48 F CA 0.332 58.343 58.000 0.018 0.000 1.423 48 F CB -0.109 38.903 39.000 0.021 0.000 1.127 48 F HN 0.047 nan 8.300 nan 0.000 0.588 49 A N 1.275 124.175 122.820 0.132 0.000 2.032 49 A HA -0.271 4.047 4.320 -0.003 0.000 0.221 49 A C 1.691 179.274 177.584 -0.002 0.000 1.165 49 A CA 2.257 54.298 52.037 0.006 0.000 0.645 49 A CB -1.283 17.703 19.000 -0.023 0.000 0.807 49 A HN 0.672 nan 8.150 nan 0.000 0.453 50 N N -1.332 117.401 118.700 0.055 0.000 2.356 50 N HA 0.251 4.989 4.740 -0.003 0.000 0.178 50 N C 0.273 175.856 175.510 0.122 0.000 1.075 50 N CA -0.332 52.760 53.050 0.071 0.000 0.889 50 N CB -0.185 38.324 38.487 0.037 0.000 0.999 50 N HN 0.390 nan 8.380 nan 0.000 0.464 51 L N 1.107 122.420 121.223 0.150 0.000 2.452 51 L HA 0.337 4.676 4.340 -0.003 0.000 0.267 51 L C -1.981 175.020 176.870 0.218 0.000 1.188 51 L CA -2.042 52.891 54.840 0.155 0.000 0.821 51 L CB -0.157 41.996 42.059 0.156 0.000 1.102 51 L HN -0.090 nan 8.230 nan 0.000 0.470 52 P HA -0.081 nan 4.420 nan 0.000 0.266 52 P C 0.671 178.035 177.300 0.107 0.000 1.193 52 P CA -0.021 63.150 63.100 0.118 0.000 0.770 52 P CB 0.718 32.455 31.700 0.061 0.000 0.836 53 V N 2.418 122.321 119.914 -0.019 0.000 2.490 53 V HA -0.242 3.876 4.120 -0.003 0.000 0.250 53 V C 1.667 177.728 176.094 -0.055 0.000 1.061 53 V CA 2.035 64.274 62.300 -0.102 0.000 1.064 53 V CB -0.906 30.615 31.823 -0.503 0.000 0.670 53 V HN 0.486 nan 8.190 nan 0.000 0.461 54 E N -0.005 120.154 120.200 -0.068 0.000 2.204 54 E HA -0.225 4.123 4.350 -0.003 0.000 0.195 54 E C 2.098 178.697 176.600 -0.001 0.000 0.990 54 E CA 1.500 57.873 56.400 -0.045 0.000 0.821 54 E CB -0.110 29.572 29.700 -0.030 0.000 0.750 54 E HN 0.802 nan 8.360 nan 0.000 0.477 55 E N -0.118 120.102 120.200 0.034 0.000 2.102 55 E HA -0.095 4.254 4.350 -0.003 0.000 0.190 55 E C 1.890 178.545 176.600 0.091 0.000 0.971 55 E CA 0.200 56.635 56.400 0.058 0.000 0.821 55 E CB 0.024 29.766 29.700 0.070 0.000 0.777 55 E HN 0.177 nan 8.360 nan 0.000 0.460 56 L N 2.059 123.360 121.223 0.131 0.000 2.042 56 L HA -0.162 4.176 4.340 -0.003 0.000 0.210 56 L C 2.223 179.151 176.870 0.098 0.000 1.076 56 L CA 1.722 56.666 54.840 0.173 0.000 0.749 56 L CB -0.500 41.705 42.059 0.243 0.000 0.893 56 L HN 0.413 nan 8.230 nan 0.000 0.432 57 I N -3.343 117.258 120.570 0.052 0.000 3.444 57 I HA -0.039 4.129 4.170 -0.003 0.000 0.287 57 I C 1.632 177.749 176.117 -0.000 0.000 1.302 57 I CA 1.119 62.425 61.300 0.011 0.000 1.368 57 I CB -1.081 36.901 38.000 -0.030 0.000 1.048 57 I HN 0.404 nan 8.210 nan 0.000 0.487 58 T N -2.154 112.412 114.554 0.019 0.000 3.107 58 T HA 0.215 4.563 4.350 -0.003 0.000 0.249 58 T C 1.076 175.797 174.700 0.036 0.000 1.096 58 T CA -0.091 62.018 62.100 0.016 0.000 1.012 58 T CB -0.125 68.753 68.868 0.015 0.000 0.977 58 T HN 0.488 nan 8.240 nan 0.000 0.527 59 K N 0.585 121.020 120.400 0.059 0.000 2.646 59 K HA 0.423 4.741 4.320 -0.003 0.000 0.206 59 K C 0.980 177.598 176.600 0.030 0.000 1.069 59 K CA -0.182 56.160 56.287 0.091 0.000 1.067 59 K CB 0.362 32.983 32.500 0.202 0.000 0.807 59 K HN 0.222 nan 8.250 nan 0.000 0.482 60 L N 1.307 122.526 121.223 -0.008 0.000 2.079 60 L HA -0.237 4.101 4.340 -0.003 0.000 0.210 60 L C 1.390 178.226 176.870 -0.057 0.000 1.081 60 L CA 1.628 56.435 54.840 -0.054 0.000 0.752 60 L CB -0.624 41.416 42.059 -0.032 0.000 0.896 60 L HN 0.296 nan 8.230 nan 0.000 0.433 61 D N -0.829 119.561 120.400 -0.017 0.000 2.309 61 D HA -0.219 4.419 4.640 -0.003 0.000 0.212 61 D C 1.833 178.136 176.300 0.005 0.000 0.968 61 D CA 0.829 54.826 54.000 -0.005 0.000 0.882 61 D CB -0.300 40.507 40.800 0.011 0.000 0.918 61 D HN 0.438 nan 8.370 nan 0.000 0.503 62 Q N -0.212 119.601 119.800 0.022 0.000 2.398 62 Q HA 0.170 4.508 4.340 -0.003 0.000 0.204 62 Q C 0.464 176.465 176.000 0.002 0.000 0.932 62 Q CA -0.021 55.841 55.803 0.098 0.000 0.916 62 Q CB 0.357 29.264 28.738 0.281 0.000 1.024 62 Q HN 0.356 nan 8.270 nan 0.000 0.504 63 L N 1.911 122.993 121.223 -0.235 0.000 2.464 63 L HA 0.171 4.509 4.340 -0.003 0.000 0.264 63 L C -1.982 174.805 176.870 -0.138 0.000 1.199 63 L CA -2.017 52.591 54.840 -0.386 0.000 0.818 63 L CB -0.232 41.575 42.059 -0.419 0.000 1.102 63 L HN -0.134 nan 8.230 nan 0.000 0.473 64 P HA -0.076 nan 4.420 nan 0.000 0.264 64 P C 0.024 177.299 177.300 -0.042 0.000 1.179 64 P CA 0.173 63.252 63.100 -0.034 0.000 0.763 64 P CB 0.679 32.367 31.700 -0.020 0.000 0.806 65 A N 3.533 126.341 122.820 -0.019 0.000 1.978 65 A HA -0.203 4.115 4.320 -0.003 0.000 0.220 65 A C 1.593 179.167 177.584 -0.016 0.000 1.170 65 A CA 1.970 53.997 52.037 -0.017 0.000 0.636 65 A CB -0.977 18.020 19.000 -0.005 0.000 0.810 65 A HN 0.658 nan 8.150 nan 0.000 0.448 66 D N -1.147 119.245 120.400 -0.013 0.000 2.349 66 D HA -0.041 4.598 4.640 -0.003 0.000 0.224 66 D C 1.217 177.509 176.300 -0.013 0.000 1.029 66 D CA 0.624 54.620 54.000 -0.007 0.000 0.879 66 D CB -0.068 40.731 40.800 -0.001 0.000 0.906 66 D HN 0.322 nan 8.370 nan 0.000 0.528 67 K N 0.078 120.460 120.400 -0.031 0.000 2.360 67 K HA 0.106 4.425 4.320 -0.003 0.000 0.196 67 K C 1.768 178.337 176.600 -0.052 0.000 1.049 67 K CA -0.314 55.946 56.287 -0.044 0.000 1.049 67 K CB 0.569 33.024 32.500 -0.075 0.000 0.881 67 K HN -0.002 nan 8.250 nan 0.000 0.542 68 K N 1.154 121.523 120.400 -0.052 0.000 2.015 68 K HA -0.138 4.180 4.320 -0.003 0.000 0.216 68 K C 1.835 178.426 176.600 -0.015 0.000 1.052 68 K CA 1.936 58.196 56.287 -0.045 0.000 0.937 68 K CB -0.207 32.276 32.500 -0.030 0.000 0.719 68 K HN 0.066 nan 8.250 nan 0.000 0.446 69 T N 0.898 115.454 114.554 0.003 0.000 2.812 69 T HA -0.091 4.257 4.350 -0.003 0.000 0.264 69 T C 1.847 176.572 174.700 0.042 0.000 1.042 69 T CA 1.100 63.215 62.100 0.026 0.000 1.140 69 T CB -0.222 68.665 68.868 0.031 0.000 0.870 69 T HN 0.047 nan 8.240 nan 0.000 0.445 70 V N 1.032 120.968 119.914 0.036 0.000 2.427 70 V HA -0.032 4.086 4.120 -0.003 0.000 0.248 70 V C 2.124 178.258 176.094 0.065 0.000 1.051 70 V CA 1.509 63.843 62.300 0.056 0.000 1.048 70 V CB -0.395 31.456 31.823 0.045 0.000 0.666 70 V HN 0.457 nan 8.190 nan 0.000 0.456 71 L N -0.435 120.812 121.223 0.039 0.000 2.162 71 L HA -0.002 4.336 4.340 -0.003 0.000 0.205 71 L C 2.685 179.586 176.870 0.053 0.000 1.086 71 L CA 1.457 56.328 54.840 0.052 0.000 0.778 71 L CB -0.599 41.467 42.059 0.011 0.000 0.928 71 L HN 0.285 nan 8.230 nan 0.000 0.446 72 R N 0.603 121.122 120.500 0.032 0.000 2.094 72 R HA -0.220 4.119 4.340 -0.003 0.000 0.239 72 R C 2.012 178.340 176.300 0.047 0.000 1.137 72 R CA 2.169 58.288 56.100 0.031 0.000 0.943 72 R CB -0.160 30.159 30.300 0.030 0.000 0.850 72 R HN 0.372 nan 8.270 nan 0.000 0.433 73 N N 0.389 119.133 118.700 0.074 0.000 2.106 73 N HA -0.107 4.631 4.740 -0.003 0.000 0.188 73 N C 1.319 176.860 175.510 0.051 0.000 1.029 73 N CA 1.378 54.487 53.050 0.098 0.000 0.848 73 N CB -0.396 38.182 38.487 0.153 0.000 1.007 73 N HN 0.367 nan 8.380 nan 0.000 0.423 74 N N 0.427 119.189 118.700 0.103 0.000 2.387 74 N HA 0.088 4.826 4.740 -0.003 0.000 0.176 74 N C 1.540 177.144 175.510 0.158 0.000 1.022 74 N CA 0.609 53.751 53.050 0.153 0.000 0.883 74 N CB 0.053 38.679 38.487 0.231 0.000 1.019 74 N HN 0.145 nan 8.380 nan 0.000 0.435 75 A N 1.082 124.002 122.820 0.167 0.000 1.929 75 A HA 0.078 4.396 4.320 -0.003 0.000 0.216 75 A C 2.309 179.913 177.584 0.035 0.000 1.176 75 A CA 1.660 53.810 52.037 0.188 0.000 0.628 75 A CB -1.038 18.095 19.000 0.222 0.000 0.816 75 A HN 0.315 nan 8.150 nan 0.000 0.444 76 G N -0.187 108.603 108.800 -0.016 0.000 2.446 76 G HA2 -0.044 3.914 3.960 -0.003 0.000 0.217 76 G HA3 -0.044 3.914 3.960 -0.003 0.000 0.217 76 G C 1.547 176.334 174.900 -0.188 0.000 1.168 76 G CA 1.291 46.333 45.100 -0.096 0.000 0.771 76 G HN 0.689 nan 8.290 nan 0.000 0.551 77 G N -0.261 108.357 108.800 -0.305 0.000 2.422 77 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.218 77 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.218 77 G C 1.652 176.423 174.900 -0.214 0.000 1.146 77 G CA 1.422 46.136 45.100 -0.644 0.000 0.769 77 G HN 0.556 nan 8.290 nan 0.000 0.547 78 H N 1.314 120.312 119.070 -0.120 0.000 2.357 78 H HA 0.197 4.751 4.556 -0.003 0.000 0.301 78 H C 2.624 177.925 175.328 -0.045 0.000 1.082 78 H CA 1.571 57.650 56.048 0.053 0.000 1.342 78 H CB -0.496 29.306 29.762 0.067 0.000 1.389 78 H HN 0.249 nan 8.280 nan 0.000 0.511 79 A N 0.907 123.595 122.820 -0.220 0.000 1.865 79 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 79 A C 2.314 179.734 177.584 -0.273 0.000 1.191 79 A CA 1.848 53.715 52.037 -0.283 0.000 0.623 79 A CB -0.550 18.313 19.000 -0.228 0.000 0.826 79 A HN 0.550 nan 8.150 nan 0.000 0.444 80 N N -0.523 117.966 118.700 -0.352 0.000 2.120 80 N HA -0.136 4.602 4.740 -0.003 0.000 0.188 80 N C 1.533 176.675 175.510 -0.615 0.000 1.024 80 N CA 1.853 54.520 53.050 -0.638 0.000 0.852 80 N CB -0.693 37.101 38.487 -1.154 0.000 1.003 80 N HN 0.727 nan 8.380 nan 0.000 0.424 81 H N -0.018 118.778 119.070 -0.456 0.000 2.395 81 H HA 0.175 4.730 4.556 -0.003 0.000 0.299 81 H C 2.133 177.151 175.328 -0.515 0.000 1.070 81 H CA 1.162 56.870 56.048 -0.567 0.000 1.356 81 H CB -0.098 29.237 29.762 -0.712 0.000 1.401 81 H HN 0.092 nan 8.280 nan 0.000 0.524 82 S N 0.376 116.055 115.700 -0.035 0.000 2.359 82 S HA -0.169 4.299 4.470 -0.003 0.000 0.224 82 S C 2.167 176.820 174.600 0.088 0.000 1.035 82 S CA 1.269 59.592 58.200 0.205 0.000 1.018 82 S CB -0.397 62.851 63.200 0.080 0.000 0.876 82 S HN 0.344 nan 8.310 nan 0.000 0.448 83 L N 0.128 121.338 121.223 -0.023 0.000 2.027 83 L HA -0.083 4.256 4.340 -0.003 0.000 0.206 83 L C 2.193 179.115 176.870 0.087 0.000 1.074 83 L CA 1.468 56.325 54.840 0.028 0.000 0.745 83 L CB -0.348 41.712 42.059 0.001 0.000 0.898 83 L HN 0.245 nan 8.230 nan 0.000 0.433 84 F N 0.103 119.928 119.950 -0.209 0.000 2.091 84 F HA -0.267 4.258 4.527 -0.003 0.000 0.299 84 F C 1.890 177.675 175.800 -0.025 0.000 1.103 84 F CA 1.790 59.682 58.000 -0.179 0.000 1.228 84 F CB -0.808 37.949 39.000 -0.404 0.000 0.984 84 F HN 0.160 nan 8.300 nan 0.000 0.477 85 W N 0.437 121.881 121.300 0.240 0.000 2.358 85 W HA -0.159 4.500 4.660 -0.002 0.000 0.303 85 W C 2.357 178.945 176.519 0.115 0.000 1.208 85 W CA 1.011 58.440 57.345 0.140 0.000 1.274 85 W CB -0.605 28.937 29.460 0.136 0.000 1.138 85 W HN -0.130 nan 8.180 nan 0.000 0.515 86 K N -0.150 120.423 120.400 0.287 0.000 2.365 86 K HA 0.018 4.336 4.320 -0.003 0.000 0.199 86 K C 1.996 178.684 176.600 0.147 0.000 1.045 86 K CA 0.954 57.358 56.287 0.195 0.000 0.962 86 K CB -0.365 32.226 32.500 0.151 0.000 0.759 86 K HN 0.190 nan 8.250 nan 0.000 0.469 87 G N 0.604 109.472 108.800 0.114 0.000 3.233 87 G HA2 0.161 4.119 3.960 -0.003 0.000 0.227 87 G HA3 0.161 4.119 3.960 -0.003 0.000 0.227 87 G C -0.022 174.864 174.900 -0.023 0.000 1.175 87 G CA -0.160 44.973 45.100 0.055 0.000 0.781 87 G HN 0.002 nan 8.290 nan 0.000 0.542 88 L N 0.030 121.258 121.223 0.009 0.000 2.362 88 L HA 0.694 5.033 4.340 -0.003 0.000 0.275 88 L C -0.317 176.513 176.870 -0.066 0.000 0.998 88 L CA -0.824 53.963 54.840 -0.089 0.000 0.820 88 L CB 2.541 44.546 42.059 -0.091 0.000 1.270 88 L HN -0.081 nan 8.230 nan 0.000 0.415 89 K N 2.543 122.832 120.400 -0.184 0.000 2.583 89 K HA 0.350 4.668 4.320 -0.003 0.000 0.260 89 K C -1.524 174.969 176.600 -0.178 0.000 0.931 89 K CA -0.793 55.402 56.287 -0.154 0.000 0.849 89 K CB 2.092 34.571 32.500 -0.035 0.000 1.347 89 K HN 0.435 nan 8.250 nan 0.000 0.425 90 K N 0.526 120.834 120.400 -0.154 0.000 2.126 90 K HA 0.351 4.669 4.320 -0.003 0.000 0.257 90 K C 0.569 177.137 176.600 -0.054 0.000 1.007 90 K CA 0.880 57.104 56.287 -0.105 0.000 0.928 90 K CB 1.042 33.503 32.500 -0.065 0.000 1.013 90 K HN 0.854 nan 8.250 nan 0.000 0.473 91 G N 0.932 109.712 108.800 -0.032 0.000 2.143 91 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.249 91 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.249 91 G C 0.178 175.086 174.900 0.014 0.000 0.981 91 G CA 0.665 45.763 45.100 -0.004 0.000 0.665 91 G HN 0.704 nan 8.290 nan 0.000 0.528 92 T N -1.761 112.809 114.554 0.027 0.000 2.918 92 T HA 0.698 5.046 4.350 -0.003 0.000 0.283 92 T C -0.064 174.715 174.700 0.133 0.000 1.001 92 T CA 0.308 62.458 62.100 0.083 0.000 1.041 92 T CB 2.305 71.240 68.868 0.112 0.000 1.028 92 T HN 0.430 nan 8.240 nan 0.000 0.511 93 T N 2.945 117.565 114.554 0.110 0.000 2.841 93 T HA 0.433 4.782 4.350 -0.003 0.000 0.285 93 T C -0.468 174.186 174.700 -0.077 0.000 0.991 93 T CA -0.715 61.401 62.100 0.026 0.000 0.966 93 T CB 1.209 70.063 68.868 -0.023 0.000 0.962 93 T HN 0.719 nan 8.240 nan 0.000 0.438 94 L N 5.223 126.221 121.223 -0.375 0.000 2.477 94 L HA 0.377 4.715 4.340 -0.003 0.000 0.272 94 L C 0.187 176.828 176.870 -0.381 0.000 1.157 94 L CA 0.842 55.266 54.840 -0.694 0.000 0.889 94 L CB -0.419 40.829 42.059 -1.353 0.000 1.158 94 L HN 0.848 nan 8.230 nan 0.000 0.473 95 Q N 3.923 123.557 119.800 -0.277 0.000 2.782 95 Q HA 0.688 5.026 4.340 -0.003 0.000 0.308 95 Q C 0.081 175.994 176.000 -0.145 0.000 0.883 95 Q CA -0.639 55.058 55.803 -0.178 0.000 0.755 95 Q CB 0.625 29.300 28.738 -0.106 0.000 1.454 95 Q HN 1.019 nan 8.270 nan 0.000 0.452 96 G N 1.104 109.845 108.800 -0.099 0.000 2.552 96 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.265 96 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.265 96 G C 0.015 174.870 174.900 -0.075 0.000 1.234 96 G CA 0.619 45.683 45.100 -0.059 0.000 0.944 96 G HN 0.762 nan 8.290 nan 0.000 0.568 97 D N -0.420 119.970 120.400 -0.015 0.000 2.104 97 D HA -0.057 4.581 4.640 -0.003 0.000 0.194 97 D C 2.569 178.740 176.300 -0.215 0.000 0.994 97 D CA 1.488 55.498 54.000 0.018 0.000 0.830 97 D CB -0.254 40.684 40.800 0.229 0.000 0.959 97 D HN 0.336 nan 8.370 nan 0.000 0.452 98 L N 1.239 122.249 121.223 -0.356 0.000 2.042 98 L HA -0.178 4.160 4.340 -0.003 0.000 0.210 98 L C 2.076 178.626 176.870 -0.533 0.000 1.076 98 L CA 1.847 56.251 54.840 -0.726 0.000 0.749 98 L CB -0.513 41.288 42.059 -0.430 0.000 0.893 98 L HN -0.087 nan 8.230 nan 0.000 0.432 99 K N -0.840 119.332 120.400 -0.380 0.000 2.057 99 K HA -0.101 4.217 4.320 -0.003 0.000 0.206 99 K C 1.992 178.432 176.600 -0.267 0.000 1.050 99 K CA 1.273 57.343 56.287 -0.363 0.000 0.935 99 K CB -0.265 32.046 32.500 -0.314 0.000 0.715 99 K HN 0.369 nan 8.250 nan 0.000 0.439 100 A N 0.912 123.610 122.820 -0.204 0.000 1.972 100 A HA -0.067 4.252 4.320 -0.003 0.000 0.219 100 A C 2.310 179.820 177.584 -0.124 0.000 1.169 100 A CA 1.756 53.717 52.037 -0.128 0.000 0.635 100 A CB -0.776 18.179 19.000 -0.075 0.000 0.810 100 A HN 0.499 nan 8.150 nan 0.000 0.446 101 A N -0.137 122.564 122.820 -0.198 0.000 1.898 101 A HA -0.011 4.307 4.320 -0.003 0.000 0.216 101 A C 2.102 179.616 177.584 -0.116 0.000 1.181 101 A CA 1.352 53.296 52.037 -0.155 0.000 0.620 101 A CB -0.519 18.297 19.000 -0.307 0.000 0.819 101 A HN 0.479 nan 8.150 nan 0.000 0.442 102 I N -0.275 120.180 120.570 -0.192 0.000 2.179 102 I HA -0.271 3.898 4.170 -0.003 0.000 0.242 102 I C 2.494 178.660 176.117 0.082 0.000 1.088 102 I CA 1.672 62.923 61.300 -0.081 0.000 1.357 102 I CB -0.436 37.312 38.000 -0.421 0.000 1.051 102 I HN 0.436 nan 8.210 nan 0.000 0.409 103 E N 0.364 120.543 120.200 -0.034 0.000 2.110 103 E HA -0.279 4.069 4.350 -0.003 0.000 0.193 103 E C 2.240 178.852 176.600 0.019 0.000 0.988 103 E CA 1.087 57.487 56.400 0.001 0.000 0.804 103 E CB -0.208 29.462 29.700 -0.050 0.000 0.745 103 E HN 0.391 nan 8.360 nan 0.000 0.458 104 R N 0.976 121.470 120.500 -0.010 0.000 2.075 104 R HA -0.156 4.182 4.340 -0.003 0.000 0.232 104 R C 1.343 177.619 176.300 -0.040 0.000 1.126 104 R CA 1.838 57.928 56.100 -0.018 0.000 0.963 104 R CB 0.095 30.384 30.300 -0.018 0.000 0.858 104 R HN 0.049 nan 8.270 nan 0.000 0.435 105 D N -0.934 119.423 120.400 -0.073 0.000 2.249 105 D HA -0.040 4.598 4.640 -0.003 0.000 0.205 105 D C 0.878 176.929 176.300 -0.415 0.000 0.962 105 D CA 0.971 54.808 54.000 -0.271 0.000 0.860 105 D CB 0.230 40.795 40.800 -0.392 0.000 0.955 105 D HN 0.284 nan 8.370 nan 0.000 0.505 106 F N -1.121 118.849 119.950 0.034 0.000 2.728 106 F HA 0.316 4.841 4.527 -0.002 0.000 0.314 106 F C 1.898 177.728 175.800 0.050 0.000 1.094 106 F CA 0.193 58.240 58.000 0.079 0.000 1.217 106 F CB 1.163 40.261 39.000 0.163 0.000 1.056 106 F HN 0.014 nan 8.300 nan 0.000 0.577 107 G N 0.586 109.478 108.800 0.153 0.000 2.317 107 G HA2 -0.210 3.749 3.960 -0.003 0.000 0.227 107 G HA3 -0.210 3.749 3.960 -0.003 0.000 0.227 107 G C 0.286 175.225 174.900 0.065 0.000 1.042 107 G CA 0.166 45.316 45.100 0.082 0.000 0.623 107 G HN 0.792 nan 8.290 nan 0.000 0.509 108 S N -1.984 113.775 115.700 0.097 0.000 2.595 108 S HA 0.604 5.072 4.470 -0.003 0.000 0.270 108 S C 0.567 175.190 174.600 0.039 0.000 1.145 108 S CA 0.339 58.561 58.200 0.036 0.000 0.825 108 S CB 1.447 64.656 63.200 0.016 0.000 1.107 108 S HN 1.004 nan 8.310 nan 0.000 0.461 109 V N 1.247 121.136 119.914 -0.042 0.000 2.548 109 V HA -0.070 4.049 4.120 -0.003 0.000 0.249 109 V C 1.843 177.881 176.094 -0.093 0.000 1.055 109 V CA 2.123 64.376 62.300 -0.078 0.000 1.065 109 V CB -0.809 30.901 31.823 -0.188 0.000 0.681 109 V HN 0.890 nan 8.190 nan 0.000 0.462 110 D N 0.213 120.553 120.400 -0.100 0.000 2.183 110 D HA -0.098 4.540 4.640 -0.003 0.000 0.203 110 D C 1.984 178.235 176.300 -0.081 0.000 0.969 110 D CA 0.865 54.788 54.000 -0.128 0.000 0.842 110 D CB -0.292 40.451 40.800 -0.095 0.000 0.957 110 D HN 0.384 nan 8.370 nan 0.000 0.484 111 N N 0.383 119.085 118.700 0.004 0.000 2.171 111 N HA -0.114 4.625 4.740 -0.003 0.000 0.184 111 N C 1.605 177.153 175.510 0.062 0.000 1.021 111 N CA 0.267 53.357 53.050 0.065 0.000 0.854 111 N CB -0.588 37.985 38.487 0.145 0.000 0.994 111 N HN 0.184 nan 8.380 nan 0.000 0.426 112 F N 2.371 122.235 119.950 -0.142 0.000 2.069 112 F HA -0.140 4.385 4.527 -0.003 0.000 0.298 112 F C 1.897 177.558 175.800 -0.232 0.000 1.113 112 F CA 1.548 59.254 58.000 -0.490 0.000 1.214 112 F CB -0.330 38.249 39.000 -0.702 0.000 0.978 112 F HN -0.116 nan 8.300 nan 0.000 0.474 113 K N 0.373 120.370 120.400 -0.671 0.000 2.063 113 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 113 K C 2.374 178.894 176.600 -0.133 0.000 1.048 113 K CA 1.340 57.244 56.287 -0.639 0.000 0.928 113 K CB -0.654 31.349 32.500 -0.828 0.000 0.713 113 K HN 0.386 nan 8.250 nan 0.000 0.442 114 A N 1.431 124.188 122.820 -0.105 0.000 1.908 114 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 114 A C 2.073 179.679 177.584 0.038 0.000 1.181 114 A CA 1.651 53.690 52.037 0.004 0.000 0.627 114 A CB -0.414 18.591 19.000 0.008 0.000 0.818 114 A HN 0.339 nan 8.150 nan 0.000 0.445 115 E N -1.665 118.550 120.200 0.026 0.000 2.107 115 E HA -0.139 4.209 4.350 -0.003 0.000 0.191 115 E C 1.754 178.412 176.600 0.098 0.000 0.982 115 E CA 0.898 57.355 56.400 0.096 0.000 0.809 115 E CB -0.167 29.660 29.700 0.212 0.000 0.756 115 E HN 0.653 nan 8.360 nan 0.000 0.459 116 F N 1.885 121.759 119.950 -0.128 0.000 2.146 116 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 116 F C 1.993 177.773 175.800 -0.032 0.000 1.096 116 F CA 1.527 59.485 58.000 -0.070 0.000 1.275 116 F CB 0.137 39.037 39.000 -0.167 0.000 1.008 116 F HN -0.011 nan 8.300 nan 0.000 0.480 117 E N 0.139 120.473 120.200 0.222 0.000 2.085 117 E HA -0.286 4.062 4.350 -0.003 0.000 0.194 117 E C 2.134 178.719 176.600 -0.026 0.000 0.994 117 E CA 1.556 58.016 56.400 0.100 0.000 0.801 117 E CB -0.236 29.559 29.700 0.159 0.000 0.743 117 E HN 0.376 nan 8.360 nan 0.000 0.453 118 K N 0.735 121.133 120.400 -0.005 0.000 2.057 118 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 118 K C 2.172 178.735 176.600 -0.061 0.000 1.050 118 K CA 1.122 57.397 56.287 -0.019 0.000 0.935 118 K CB -0.104 32.405 32.500 0.015 0.000 0.715 118 K HN 0.092 nan 8.250 nan 0.000 0.439 119 A N 1.149 123.913 122.820 -0.093 0.000 1.908 119 A HA -0.122 4.197 4.320 -0.003 0.000 0.218 119 A C 2.342 179.794 177.584 -0.221 0.000 1.181 119 A CA 1.951 53.908 52.037 -0.132 0.000 0.627 119 A CB -0.859 18.055 19.000 -0.144 0.000 0.818 119 A HN 0.502 nan 8.150 nan 0.000 0.445 120 A N -0.329 122.281 122.820 -0.350 0.000 1.902 120 A HA 0.192 4.511 4.320 -0.003 0.000 0.217 120 A C 2.477 179.926 177.584 -0.226 0.000 1.181 120 A CA 2.031 53.844 52.037 -0.373 0.000 0.623 120 A CB -0.901 17.822 19.000 -0.463 0.000 0.818 120 A HN 1.025 nan 8.150 nan 0.000 0.443 121 A N 0.127 122.849 122.820 -0.162 0.000 1.897 121 A HA -0.018 4.300 4.320 -0.003 0.000 0.215 121 A C 2.384 179.932 177.584 -0.060 0.000 1.181 121 A CA 2.013 53.984 52.037 -0.111 0.000 0.620 121 A CB -0.772 18.183 19.000 -0.076 0.000 0.821 121 A HN 0.991 nan 8.150 nan 0.000 0.443 122 S N -0.883 114.791 115.700 -0.043 0.000 2.603 122 S HA 0.076 4.545 4.470 -0.003 0.000 0.220 122 S C 0.991 175.610 174.600 0.031 0.000 0.967 122 S CA 0.134 58.339 58.200 0.008 0.000 0.920 122 S CB -0.315 62.889 63.200 0.007 0.000 0.773 122 S HN 0.375 nan 8.310 nan 0.000 0.529 123 R N 1.986 122.474 120.500 -0.020 0.000 2.402 123 R HA 0.238 4.577 4.340 -0.003 0.000 0.331 123 R C -1.021 175.286 176.300 0.012 0.000 1.040 123 R CA -1.206 54.887 56.100 -0.011 0.000 0.980 123 R CB -1.522 28.729 30.300 -0.081 0.000 0.967 123 R HN 0.342 nan 8.270 nan 0.000 0.440 124 F N 5.542 125.443 119.950 -0.081 0.000 2.424 124 F HA 0.497 5.022 4.527 -0.002 0.000 0.356 124 F C 1.124 176.854 175.800 -0.117 0.000 1.110 124 F CA 1.284 59.234 58.000 -0.084 0.000 1.161 124 F CB 0.719 39.682 39.000 -0.062 0.000 1.115 124 F HN 0.891 nan 8.300 nan 0.000 0.507 125 G N 3.342 111.753 108.800 -0.647 0.000 2.499 125 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.232 125 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.232 125 G C -0.785 173.833 174.900 -0.469 0.000 1.251 125 G CA -0.440 44.349 45.100 -0.518 0.000 0.917 125 G HN 0.812 nan 8.290 nan 0.000 0.580 126 S N 0.533 115.875 115.700 -0.595 0.000 2.562 126 S HA 0.791 5.259 4.470 -0.003 0.000 0.275 126 S C 0.739 174.984 174.600 -0.591 0.000 1.281 126 S CA 0.878 58.499 58.200 -0.965 0.000 1.045 126 S CB 1.152 63.212 63.200 -1.900 0.000 0.962 126 S HN 2.220 nan 8.310 nan 0.000 0.503 127 G N 0.767 109.324 108.800 -0.406 0.000 2.336 127 G HA2 0.442 4.400 3.960 -0.003 0.000 0.286 127 G HA3 0.442 4.400 3.960 -0.003 0.000 0.286 127 G C -2.607 172.250 174.900 -0.071 0.000 1.269 127 G CA -0.874 44.248 45.100 0.036 0.000 0.873 127 G HN 0.552 nan 8.290 nan 0.000 0.494 128 W N -0.153 121.064 121.300 -0.138 0.000 3.032 128 W HA 0.747 5.406 4.660 -0.002 0.000 0.335 128 W C 0.042 176.202 176.519 -0.598 0.000 1.154 128 W CA -0.197 56.847 57.345 -0.502 0.000 1.204 128 W CB 2.534 31.511 29.460 -0.804 0.000 1.416 128 W HN 0.911 nan 8.180 nan 0.000 0.521 129 A N 2.035 124.517 122.820 -0.565 0.000 2.304 129 A HA 0.870 5.189 4.320 -0.003 0.000 0.323 129 A C -1.871 175.434 177.584 -0.464 0.000 1.195 129 A CA -0.492 51.209 52.037 -0.559 0.000 0.826 129 A CB 0.465 18.933 19.000 -0.886 0.000 1.184 129 A HN 0.641 nan 8.150 nan 0.000 0.496 130 W N 1.322 122.676 121.300 0.090 0.000 2.844 130 W HA 0.572 5.231 4.660 -0.002 0.000 0.340 130 W C -0.647 176.151 176.519 0.464 0.000 1.093 130 W CA -0.715 56.807 57.345 0.295 0.000 1.212 130 W CB 1.811 31.367 29.460 0.160 0.000 1.422 130 W HN 0.529 nan 8.180 nan 0.000 0.515 131 L N 4.789 126.475 121.223 0.772 0.000 2.264 131 L HA 0.737 5.076 4.340 -0.003 0.000 0.289 131 L C -0.421 176.708 176.870 0.431 0.000 1.044 131 L CA -0.818 54.398 54.840 0.626 0.000 0.807 131 L CB 0.365 42.763 42.059 0.564 0.000 1.192 131 L HN 0.307 nan 8.230 nan 0.000 0.425 132 V N 3.342 123.473 119.914 0.361 0.000 2.769 132 V HA 0.685 4.803 4.120 -0.003 0.000 0.312 132 V C -0.938 175.298 176.094 0.237 0.000 1.061 132 V CA -0.987 61.447 62.300 0.222 0.000 0.931 132 V CB 1.794 33.705 31.823 0.147 0.000 1.010 132 V HN 0.752 nan 8.190 nan 0.000 0.433 133 L N 2.794 124.154 121.223 0.228 0.000 2.313 133 L HA 0.814 5.152 4.340 -0.003 0.000 0.283 133 L C -0.458 176.525 176.870 0.188 0.000 1.013 133 L CA -0.259 54.731 54.840 0.249 0.000 0.816 133 L CB 1.235 43.491 42.059 0.329 0.000 1.236 133 L HN 1.020 nan 8.230 nan 0.000 0.419 134 K N 4.032 124.512 120.400 0.134 0.000 2.589 134 K HA 0.532 4.851 4.320 -0.003 0.000 0.253 134 K C 0.018 176.653 176.600 0.058 0.000 0.974 134 K CA -0.021 56.318 56.287 0.086 0.000 0.835 134 K CB 1.326 33.870 32.500 0.075 0.000 1.272 134 K HN 0.923 nan 8.250 nan 0.000 0.444 135 G N 4.322 113.143 108.800 0.035 0.000 2.272 135 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.280 135 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.280 135 G C 0.010 174.924 174.900 0.023 0.000 1.067 135 G CA 0.564 45.676 45.100 0.020 0.000 0.902 135 G HN 0.974 nan 8.290 nan 0.000 0.500 136 D N -2.261 118.155 120.400 0.026 0.000 2.911 136 D HA -0.147 4.491 4.640 -0.003 0.000 0.199 136 D C 0.668 177.017 176.300 0.081 0.000 1.041 136 D CA 2.122 56.143 54.000 0.036 0.000 1.013 136 D CB -0.921 39.892 40.800 0.020 0.000 1.093 136 D HN 0.814 nan 8.370 nan 0.000 0.431 137 K N -0.098 120.353 120.400 0.085 0.000 2.422 137 K HA 0.638 4.956 4.320 -0.003 0.000 0.251 137 K C -0.087 176.581 176.600 0.114 0.000 0.933 137 K CA -0.692 55.641 56.287 0.078 0.000 0.798 137 K CB 2.293 34.801 32.500 0.014 0.000 1.238 137 K HN -0.121 nan 8.250 nan 0.000 0.428 138 L N 2.004 123.288 121.223 0.103 0.000 2.350 138 L HA 0.680 5.018 4.340 -0.003 0.000 0.275 138 L C -0.057 176.890 176.870 0.127 0.000 1.099 138 L CA -0.314 54.637 54.840 0.186 0.000 0.808 138 L CB 1.281 43.509 42.059 0.283 0.000 1.149 138 L HN 0.764 nan 8.230 nan 0.000 0.442 139 A N 2.567 125.585 122.820 0.330 0.000 2.594 139 A HA 0.814 5.132 4.320 -0.003 0.000 0.291 139 A C -1.423 176.495 177.584 0.555 0.000 1.105 139 A CA -0.501 51.775 52.037 0.398 0.000 0.694 139 A CB 1.870 20.996 19.000 0.210 0.000 1.291 139 A HN 0.316 nan 8.150 nan 0.000 0.410 140 V N 0.465 120.712 119.914 0.555 0.000 2.495 140 V HA 0.746 4.864 4.120 -0.003 0.000 0.298 140 V C -0.445 175.834 176.094 0.308 0.000 1.031 140 V CA -0.371 62.220 62.300 0.485 0.000 0.871 140 V CB 1.271 33.390 31.823 0.492 0.000 0.988 140 V HN 1.132 nan 8.190 nan 0.000 0.432 141 V N 4.132 124.215 119.914 0.282 0.000 3.206 141 V HA 0.902 5.020 4.120 -0.003 0.000 0.305 141 V C -0.615 175.626 176.094 0.244 0.000 1.257 141 V CA 0.041 62.475 62.300 0.223 0.000 1.057 141 V CB 3.012 34.963 31.823 0.213 0.000 1.075 141 V HN 1.060 nan 8.190 nan 0.000 0.443 142 S N 1.695 117.515 115.700 0.200 0.000 2.599 142 S HA 0.936 5.405 4.470 -0.003 0.000 0.294 142 S C -0.605 174.156 174.600 0.268 0.000 1.094 142 S CA 0.062 58.385 58.200 0.206 0.000 0.931 142 S CB 2.071 65.289 63.200 0.030 0.000 1.093 142 S HN 1.641 nan 8.310 nan 0.000 0.488 143 T N -1.120 113.641 114.554 0.345 0.000 2.901 143 T HA 0.842 5.191 4.350 -0.003 0.000 0.293 143 T C -0.209 174.642 174.700 0.252 0.000 1.084 143 T CA -0.755 61.531 62.100 0.310 0.000 1.008 143 T CB 1.212 70.333 68.868 0.422 0.000 1.170 143 T HN 1.327 nan 8.240 nan 0.000 0.509 144 A N 2.210 125.142 122.820 0.187 0.000 2.327 144 A HA 0.718 5.037 4.320 -0.003 0.000 0.283 144 A C 0.856 178.568 177.584 0.213 0.000 1.127 144 A CA -0.475 51.642 52.037 0.134 0.000 0.810 144 A CB -0.525 18.521 19.000 0.077 0.000 1.066 144 A HN 1.034 nan 8.150 nan 0.000 0.492 145 N N 0.279 119.085 118.700 0.177 0.000 1.293 145 N HA -0.188 4.550 4.740 -0.003 0.000 0.140 145 N C 0.120 176.098 175.510 0.779 0.000 0.753 145 N CA 1.667 54.952 53.050 0.392 0.000 0.979 145 N CB -0.686 37.952 38.487 0.252 0.000 1.228 145 N HN 0.765 nan 8.380 nan 0.000 0.509 146 Q N 1.990 122.096 119.800 0.510 0.000 2.189 146 Q HA 0.243 4.582 4.340 -0.003 0.000 0.221 146 Q C -0.879 175.203 176.000 0.137 0.000 0.848 146 Q CA 0.072 56.059 55.803 0.305 0.000 1.007 146 Q CB -0.097 28.675 28.738 0.058 0.000 1.116 146 Q HN 0.397 nan 8.270 nan 0.000 0.481 147 D N 1.094 121.608 120.400 0.191 0.000 2.372 147 D HA 0.115 4.754 4.640 -0.003 0.000 0.243 147 D C -0.006 176.323 176.300 0.047 0.000 1.121 147 D CA 0.369 54.424 54.000 0.092 0.000 0.898 147 D CB 1.175 42.038 40.800 0.104 0.000 1.202 147 D HN -0.056 nan 8.370 nan 0.000 0.428 148 S N 0.873 116.503 115.700 -0.117 0.000 2.568 148 S HA 0.500 4.969 4.470 -0.003 0.000 0.293 148 S C -2.175 172.180 174.600 -0.408 0.000 1.089 148 S CA -1.683 56.284 58.200 -0.389 0.000 0.945 148 S CB 1.816 64.750 63.200 -0.444 0.000 1.077 148 S HN -0.030 nan 8.310 nan 0.000 0.485 149 P HA 0.024 nan 4.420 nan 0.000 0.222 149 P C 1.220 178.370 177.300 -0.250 0.000 1.147 149 P CA 0.842 63.712 63.100 -0.383 0.000 0.790 149 P CB -0.036 31.395 31.700 -0.448 0.000 0.780 150 L N -2.037 119.014 121.223 -0.287 0.000 2.353 150 L HA -0.066 4.272 4.340 -0.003 0.000 0.220 150 L C 2.184 178.990 176.870 -0.106 0.000 1.133 150 L CA 1.111 55.858 54.840 -0.155 0.000 0.798 150 L CB -0.754 41.215 42.059 -0.150 0.000 0.922 150 L HN 0.030 nan 8.230 nan 0.000 0.445 151 M N -0.717 118.811 119.600 -0.119 0.000 2.562 151 M HA 0.145 4.623 4.480 -0.003 0.000 0.257 151 M C 0.980 177.253 176.300 -0.046 0.000 1.099 151 M CA 0.497 55.756 55.300 -0.068 0.000 1.099 151 M CB -0.042 32.522 32.600 -0.061 0.000 1.427 151 M HN 0.316 nan 8.290 nan 0.000 0.489 152 G N 0.764 109.531 108.800 -0.055 0.000 2.730 152 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.686 152 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.686 152 G C -0.013 174.873 174.900 -0.023 0.000 1.343 152 G CA -0.140 44.940 45.100 -0.032 0.000 0.826 152 G HN 0.428 nan 8.290 nan 0.000 0.582 153 E N 0.179 120.372 120.200 -0.011 0.000 2.072 153 E HA -0.014 4.335 4.350 -0.003 0.000 0.191 153 E C 2.885 179.487 176.600 0.003 0.000 0.985 153 E CA 1.779 58.178 56.400 -0.001 0.000 0.801 153 E CB -0.261 29.442 29.700 0.005 0.000 0.750 153 E HN 1.093 nan 8.360 nan 0.000 0.452 154 A N 1.055 123.877 122.820 0.002 0.000 1.903 154 A HA -0.228 4.090 4.320 -0.003 0.000 0.219 154 A C 2.119 179.707 177.584 0.007 0.000 1.191 154 A CA 1.732 53.773 52.037 0.005 0.000 0.638 154 A CB -0.585 18.417 19.000 0.005 0.000 0.823 154 A HN 0.350 nan 8.150 nan 0.000 0.451 155 I N -0.755 119.817 120.570 0.003 0.000 2.429 155 I HA -0.103 4.065 4.170 -0.003 0.000 0.247 155 I C 2.563 178.687 176.117 0.013 0.000 1.099 155 I CA 1.443 62.747 61.300 0.006 0.000 1.422 155 I CB -0.046 37.954 38.000 0.000 0.000 1.112 155 I HN 0.504 nan 8.210 nan 0.000 0.430 156 S N -0.438 115.266 115.700 0.006 0.000 2.511 156 S HA 0.253 4.721 4.470 -0.003 0.000 0.214 156 S C 1.643 176.261 174.600 0.030 0.000 0.997 156 S CA 0.468 58.678 58.200 0.016 0.000 0.908 156 S CB 0.887 64.077 63.200 -0.018 0.000 0.803 156 S HN 0.552 nan 8.310 nan 0.000 0.504 157 G N 0.777 109.590 108.800 0.022 0.000 2.205 157 G HA2 -0.045 3.914 3.960 -0.003 0.000 0.261 157 G HA3 -0.045 3.914 3.960 -0.003 0.000 0.261 157 G C 0.222 175.141 174.900 0.032 0.000 0.980 157 G CA 0.050 45.168 45.100 0.031 0.000 0.632 157 G HN 1.441 nan 8.290 nan 0.000 0.533 158 A N -1.000 121.828 122.820 0.014 0.000 2.485 158 A HA 1.082 5.401 4.320 -0.003 0.000 0.292 158 A C 0.068 177.633 177.584 -0.032 0.000 1.147 158 A CA 0.609 52.648 52.037 0.003 0.000 0.750 158 A CB 1.703 20.701 19.000 -0.002 0.000 1.331 158 A HN 2.084 nan 8.150 nan 0.000 0.419 159 S N -1.429 114.253 115.700 -0.030 0.000 2.611 159 S HA 0.898 5.366 4.470 -0.003 0.000 0.268 159 S C -0.177 174.413 174.600 -0.017 0.000 1.156 159 S CA 0.220 58.398 58.200 -0.036 0.000 0.817 159 S CB 0.808 64.003 63.200 -0.009 0.000 1.122 159 S HN 2.893 nan 8.310 nan 0.000 0.466 160 G N 0.116 108.914 108.800 -0.003 0.000 2.462 160 G HA2 0.287 4.245 3.960 -0.003 0.000 0.685 160 G HA3 0.287 4.245 3.960 -0.003 0.000 0.685 160 G C -1.354 173.595 174.900 0.081 0.000 1.295 160 G CA -0.558 44.574 45.100 0.054 0.000 0.941 160 G HN 1.666 nan 8.290 nan 0.000 0.554 161 F N 2.631 122.565 119.950 -0.026 0.000 2.404 161 F HA 0.646 5.171 4.527 -0.003 0.000 0.358 161 F C -1.907 173.900 175.800 0.011 0.000 1.120 161 F CA -2.844 55.139 58.000 -0.028 0.000 1.144 161 F CB 1.400 40.397 39.000 -0.004 0.000 1.133 161 F HN 0.257 nan 8.300 nan 0.000 0.495 162 P HA 0.070 nan 4.420 nan 0.000 0.271 162 P C 0.458 177.451 177.300 -0.512 0.000 1.220 162 P CA 0.033 62.919 63.100 -0.357 0.000 0.768 162 P CB 0.791 32.288 31.700 -0.338 0.000 0.848 163 I N 1.997 122.503 120.570 -0.107 0.000 2.810 163 I HA 0.200 4.369 4.170 -0.003 0.000 0.262 163 I C 1.033 177.212 176.117 0.102 0.000 1.131 163 I CA 1.442 62.736 61.300 -0.010 0.000 1.453 163 I CB -0.485 37.628 38.000 0.188 0.000 1.161 163 I HN 0.382 nan 8.210 nan 0.000 0.444 164 M N 0.334 120.074 119.600 0.233 0.000 2.682 164 M HA 0.598 5.076 4.480 -0.003 0.000 0.272 164 M C -1.724 174.830 176.300 0.423 0.000 1.232 164 M CA -0.312 55.149 55.300 0.269 0.000 0.849 164 M CB 1.977 34.673 32.600 0.159 0.000 1.695 164 M HN 0.048 nan 8.290 nan 0.000 0.481 165 G N 1.784 110.800 108.800 0.362 0.000 2.704 165 G HA2 0.647 4.605 3.960 -0.003 0.000 0.293 165 G HA3 0.647 4.605 3.960 -0.003 0.000 0.293 165 G C -2.734 172.196 174.900 0.049 0.000 1.421 165 G CA -0.643 44.547 45.100 0.151 0.000 0.870 165 G HN 0.844 nan 8.290 nan 0.000 0.492 166 L N 0.833 121.890 121.223 -0.276 0.000 2.376 166 L HA 0.608 4.947 4.340 -0.003 0.000 0.275 166 L C -0.849 175.451 176.870 -0.950 0.000 0.987 166 L CA -0.818 53.632 54.840 -0.649 0.000 0.828 166 L CB 1.942 43.427 42.059 -0.958 0.000 1.249 166 L HN 0.468 nan 8.230 nan 0.000 0.409 167 D N 3.309 122.732 120.400 -1.628 0.000 2.382 167 D HA 0.132 4.770 4.640 -0.003 0.000 0.259 167 D C 0.708 176.461 176.300 -0.912 0.000 1.224 167 D CA 0.261 52.989 54.000 -2.120 0.000 0.894 167 D CB 1.211 40.681 40.800 -2.217 0.000 1.127 167 D HN 0.439 nan 8.370 nan 0.000 0.487 168 V N 1.589 121.075 119.914 -0.712 0.000 3.214 168 V HA 0.348 4.466 4.120 -0.003 0.000 0.330 168 V C 0.291 176.266 176.094 -0.197 0.000 1.403 168 V CA -0.999 61.139 62.300 -0.269 0.000 1.143 168 V CB -1.109 30.574 31.823 -0.233 0.000 1.098 168 V HN 0.271 nan 8.190 nan 0.000 0.463 169 W N 1.682 122.578 121.300 -0.673 0.000 2.231 169 W HA 0.250 4.908 4.660 -0.003 0.000 0.341 169 W C 1.603 177.598 176.519 -0.874 0.000 1.298 169 W CA 0.324 57.221 57.345 -0.746 0.000 1.266 169 W CB 0.234 29.031 29.460 -1.105 0.000 1.172 169 W HN 0.269 nan 8.180 nan 0.000 0.568 170 E N 0.512 120.331 120.200 -0.635 0.000 2.153 170 E HA -0.280 4.068 4.350 -0.003 0.000 0.194 170 E C 2.053 178.177 176.600 -0.794 0.000 0.988 170 E CA 1.579 57.387 56.400 -0.987 0.000 0.811 170 E CB -0.291 29.039 29.700 -0.617 0.000 0.746 170 E HN 0.659 nan 8.360 nan 0.000 0.466 171 H N -0.640 118.170 119.070 -0.434 0.000 2.492 171 H HA -0.005 4.549 4.556 -0.003 0.000 0.296 171 H C 1.732 176.705 175.328 -0.592 0.000 1.095 171 H CA 0.913 56.688 56.048 -0.455 0.000 1.281 171 H CB -0.047 29.368 29.762 -0.579 0.000 1.374 171 H HN 0.127 nan 8.280 nan 0.000 0.545 172 A N 0.702 123.172 122.820 -0.583 0.000 2.169 172 A HA -0.015 4.303 4.320 -0.003 0.000 0.212 172 A C 1.345 178.627 177.584 -0.504 0.000 1.153 172 A CA 0.717 52.459 52.037 -0.490 0.000 0.756 172 A CB -0.480 18.253 19.000 -0.445 0.000 0.813 172 A HN 0.775 nan 8.150 nan 0.000 0.471 173 Y N -7.243 112.724 120.300 -0.555 0.000 2.648 173 Y HA 0.365 4.914 4.550 -0.002 0.000 0.270 173 Y C 1.307 177.165 175.900 -0.070 0.000 1.043 173 Y CA -0.721 57.090 58.100 -0.482 0.000 1.238 173 Y CB -0.343 37.390 38.460 -1.212 0.000 1.385 173 Y HN 0.012 nan 8.280 nan 0.000 0.569 174 Y N 1.556 121.659 120.300 -0.329 0.000 2.293 174 Y HA -0.061 4.487 4.550 -0.004 0.000 0.291 174 Y C 2.016 177.895 175.900 -0.035 0.000 1.137 174 Y CA 1.824 59.822 58.100 -0.169 0.000 1.202 174 Y CB -0.018 38.281 38.460 -0.268 0.000 0.990 174 Y HN 0.206 nan 8.280 nan 0.000 0.537 175 L N -0.026 121.229 121.223 0.053 0.000 2.012 175 L HA -0.268 4.070 4.340 -0.003 0.000 0.210 175 L C 2.427 179.251 176.870 -0.076 0.000 1.073 175 L CA 2.189 57.036 54.840 0.013 0.000 0.748 175 L CB -0.487 41.585 42.059 0.022 0.000 0.891 175 L HN 0.129 nan 8.230 nan 0.000 0.431 176 K N -0.588 119.732 120.400 -0.132 0.000 2.284 176 K HA -0.021 4.298 4.320 -0.003 0.000 0.198 176 K C 1.563 177.856 176.600 -0.511 0.000 1.048 176 K CA 0.757 56.818 56.287 -0.378 0.000 0.987 176 K CB 0.215 32.366 32.500 -0.581 0.000 0.800 176 K HN 0.135 nan 8.250 nan 0.000 0.486 177 F N 1.033 120.949 119.950 -0.056 0.000 2.724 177 F HA 0.216 4.742 4.527 -0.002 0.000 0.306 177 F C 0.618 176.293 175.800 -0.209 0.000 1.100 177 F CA -0.660 57.304 58.000 -0.061 0.000 1.255 177 F CB 0.354 39.370 39.000 0.028 0.000 1.072 177 F HN -0.075 nan 8.300 nan 0.000 0.589 178 Q N 1.040 120.616 119.800 -0.373 0.000 1.922 178 Q HA -0.367 3.972 4.340 -0.003 0.000 0.422 178 Q C 1.454 177.102 176.000 -0.587 0.000 0.813 178 Q CA 2.050 57.166 55.803 -1.145 0.000 0.816 178 Q CB -1.194 27.136 28.738 -0.680 0.000 3.720 178 Q HN 0.463 nan 8.270 nan 0.000 0.796 179 N N 0.967 119.527 118.700 -0.233 0.000 2.573 179 N HA -0.128 4.610 4.740 -0.003 0.000 0.187 179 N C -0.137 175.410 175.510 0.061 0.000 1.107 179 N CA 0.980 54.085 53.050 0.092 0.000 0.918 179 N CB -0.098 38.446 38.487 0.096 0.000 0.966 179 N HN 0.348 nan 8.380 nan 0.000 0.448 180 R N 1.361 121.874 120.500 0.020 0.000 4.496 180 R HA 0.181 4.520 4.340 -0.003 0.000 0.211 180 R C 1.337 177.542 176.300 -0.157 0.000 1.738 180 R CA -0.268 55.826 56.100 -0.010 0.000 1.528 180 R CB 0.114 30.453 30.300 0.066 0.000 1.414 180 R HN 0.226 nan 8.270 nan 0.000 0.812 181 R N 1.585 121.887 120.500 -0.331 0.000 2.105 181 R HA -0.100 4.238 4.340 -0.003 0.000 0.239 181 R C -0.864 175.200 176.300 -0.394 0.000 1.135 181 R CA 1.369 57.059 56.100 -0.684 0.000 0.967 181 R CB -0.499 29.389 30.300 -0.687 0.000 0.861 181 R HN 0.230 nan 8.270 nan 0.000 0.442 182 P HA -0.088 nan 4.420 nan 0.000 0.218 182 P C 0.268 177.484 177.300 -0.140 0.000 1.149 182 P CA 1.210 64.219 63.100 -0.152 0.000 0.817 182 P CB -0.014 31.641 31.700 -0.075 0.000 0.785 183 D N -1.816 118.512 120.400 -0.120 0.000 2.117 183 D HA -0.187 4.451 4.640 -0.003 0.000 0.198 183 D C 1.821 177.950 176.300 -0.285 0.000 0.982 183 D CA 1.116 55.084 54.000 -0.053 0.000 0.828 183 D CB -1.022 39.868 40.800 0.149 0.000 0.967 183 D HN 0.204 nan 8.370 nan 0.000 0.464 184 Y N 1.323 121.101 120.300 -0.870 0.000 2.181 184 Y HA -0.142 4.407 4.550 -0.002 0.000 0.288 184 Y C 2.032 177.636 175.900 -0.495 0.000 1.146 184 Y CA 1.201 58.542 58.100 -1.265 0.000 1.164 184 Y CB -0.451 37.162 38.460 -1.411 0.000 0.982 184 Y HN -0.088 nan 8.280 nan 0.000 0.515 185 I N 0.415 120.651 120.570 -0.557 0.000 2.226 185 I HA -0.300 3.869 4.170 -0.003 0.000 0.245 185 I C 2.339 178.213 176.117 -0.404 0.000 1.100 185 I CA 1.397 62.399 61.300 -0.497 0.000 1.374 185 I CB -0.411 37.400 38.000 -0.314 0.000 1.057 185 I HN 0.101 nan 8.210 nan 0.000 0.413 186 K N 0.554 120.836 120.400 -0.197 0.000 2.148 186 K HA -0.137 4.182 4.320 -0.003 0.000 0.204 186 K C 1.895 178.472 176.600 -0.038 0.000 1.050 186 K CA 1.023 57.307 56.287 -0.004 0.000 0.942 186 K CB -0.214 32.346 32.500 0.101 0.000 0.724 186 K HN 0.362 nan 8.250 nan 0.000 0.446 187 E N 0.265 120.422 120.200 -0.071 0.000 2.204 187 E HA -0.137 4.212 4.350 -0.003 0.000 0.194 187 E C 1.737 178.214 176.600 -0.205 0.000 0.989 187 E CA 0.416 56.813 56.400 -0.005 0.000 0.824 187 E CB -0.242 29.621 29.700 0.273 0.000 0.756 187 E HN 0.213 nan 8.360 nan 0.000 0.477 188 F N 0.453 120.123 119.950 -0.466 0.000 2.154 188 F HA -0.213 4.312 4.527 -0.003 0.000 0.301 188 F C 1.709 177.172 175.800 -0.561 0.000 1.087 188 F CA 1.370 59.004 58.000 -0.610 0.000 1.274 188 F CB -0.669 37.933 39.000 -0.663 0.000 1.009 188 F HN 0.024 nan 8.300 nan 0.000 0.485 189 W N 0.553 121.610 121.300 -0.405 0.000 2.364 189 W HA -0.226 4.433 4.660 -0.002 0.000 0.281 189 W C 1.993 178.246 176.519 -0.445 0.000 1.219 189 W CA 0.617 57.700 57.345 -0.437 0.000 1.220 189 W CB -0.560 28.777 29.460 -0.206 0.000 1.127 189 W HN -0.021 nan 8.180 nan 0.000 0.556 190 N N -0.058 118.440 118.700 -0.336 0.000 2.446 190 N HA -0.070 4.669 4.740 -0.003 0.000 0.179 190 N C 1.395 176.581 175.510 -0.541 0.000 1.054 190 N CA 1.619 54.349 53.050 -0.532 0.000 0.905 190 N CB 0.112 37.899 38.487 -1.167 0.000 0.973 190 N HN 0.258 nan 8.380 nan 0.000 0.448 191 V N -3.642 115.904 119.914 -0.613 0.000 3.382 191 V HA 0.296 4.414 4.120 -0.003 0.000 0.296 191 V C 0.652 176.380 176.094 -0.611 0.000 1.529 191 V CA -0.421 61.536 62.300 -0.572 0.000 1.048 191 V CB 0.044 31.456 31.823 -0.684 0.000 0.878 191 V HN -0.157 nan 8.190 nan 0.000 0.442 192 V N 3.248 122.614 119.914 -0.912 0.000 2.599 192 V HA 0.193 4.311 4.120 -0.003 0.000 0.300 192 V C 0.564 176.171 176.094 -0.811 0.000 1.034 192 V CA 0.469 62.129 62.300 -1.066 0.000 1.115 192 V CB 0.624 31.391 31.823 -1.760 0.000 0.934 192 V HN 0.772 nan 8.190 nan 0.000 0.485 193 N N 5.690 124.084 118.700 -0.510 0.000 2.448 193 N HA 0.117 4.855 4.740 -0.003 0.000 0.250 193 N C 0.454 175.826 175.510 -0.230 0.000 1.136 193 N CA -0.386 52.500 53.050 -0.274 0.000 0.953 193 N CB 0.259 38.685 38.487 -0.101 0.000 1.251 193 N HN 0.867 nan 8.380 nan 0.000 0.502 194 W N 2.063 123.331 121.300 -0.054 0.000 2.465 194 W HA -0.064 4.594 4.660 -0.002 0.000 0.268 194 W C 1.443 177.958 176.519 -0.007 0.000 1.242 194 W CA -0.288 57.034 57.345 -0.038 0.000 1.248 194 W CB 0.286 29.708 29.460 -0.064 0.000 1.118 194 W HN 0.550 nan 8.180 nan 0.000 0.587 195 D N 0.156 120.669 120.400 0.189 0.000 2.097 195 D HA -0.196 4.443 4.640 -0.003 0.000 0.197 195 D C 1.818 178.197 176.300 0.132 0.000 0.984 195 D CA 1.521 55.604 54.000 0.139 0.000 0.826 195 D CB -0.531 40.327 40.800 0.097 0.000 0.973 195 D HN 0.140 nan 8.370 nan 0.000 0.460 196 E N 0.876 121.141 120.200 0.107 0.000 2.106 196 E HA -0.040 4.308 4.350 -0.003 0.000 0.192 196 E C 1.868 178.551 176.600 0.137 0.000 0.984 196 E CA 1.206 57.671 56.400 0.108 0.000 0.806 196 E CB -0.257 29.494 29.700 0.085 0.000 0.750 196 E HN 0.148 nan 8.360 nan 0.000 0.458 197 A N 0.852 123.761 122.820 0.147 0.000 1.902 197 A HA -0.037 4.281 4.320 -0.003 0.000 0.217 197 A C 2.455 180.198 177.584 0.265 0.000 1.181 197 A CA 1.983 54.142 52.037 0.204 0.000 0.623 197 A CB -1.069 18.081 19.000 0.250 0.000 0.818 197 A HN 0.378 nan 8.150 nan 0.000 0.443 198 A N 0.010 122.982 122.820 0.254 0.000 1.883 198 A HA 0.069 4.387 4.320 -0.003 0.000 0.217 198 A C 2.530 180.271 177.584 0.262 0.000 1.186 198 A CA 2.429 54.612 52.037 0.243 0.000 0.624 198 A CB -1.115 17.987 19.000 0.170 0.000 0.822 198 A HN 1.107 nan 8.150 nan 0.000 0.444 199 A N -0.215 122.726 122.820 0.201 0.000 1.877 199 A HA -0.180 4.138 4.320 -0.003 0.000 0.216 199 A C 2.234 179.941 177.584 0.205 0.000 1.186 199 A CA 1.582 53.723 52.037 0.173 0.000 0.620 199 A CB -0.510 18.571 19.000 0.135 0.000 0.822 199 A HN 0.580 nan 8.150 nan 0.000 0.443 200 R N -1.920 118.724 120.500 0.241 0.000 2.091 200 R HA -0.151 4.187 4.340 -0.003 0.000 0.238 200 R C 2.013 178.561 176.300 0.414 0.000 1.136 200 R CA 1.636 57.936 56.100 0.334 0.000 0.959 200 R CB -0.609 29.824 30.300 0.222 0.000 0.856 200 R HN 0.568 nan 8.270 nan 0.000 0.437 201 F N 1.596 121.676 119.950 0.216 0.000 2.161 201 F HA -0.175 4.350 4.527 -0.003 0.000 0.300 201 F C 2.288 178.177 175.800 0.147 0.000 1.089 201 F CA 1.296 59.410 58.000 0.191 0.000 1.282 201 F CB -0.287 38.794 39.000 0.135 0.000 1.010 201 F HN -0.000 nan 8.300 nan 0.000 0.485 202 A N 0.148 123.047 122.820 0.132 0.000 1.898 202 A HA -0.006 4.313 4.320 -0.003 0.000 0.216 202 A C 2.397 179.940 177.584 -0.068 0.000 1.181 202 A CA 1.693 53.728 52.037 -0.003 0.000 0.620 202 A CB -1.489 17.560 19.000 0.081 0.000 0.819 202 A HN 0.462 nan 8.150 nan 0.000 0.442 203 A N -1.746 121.082 122.820 0.014 0.000 1.897 203 A HA 0.053 4.371 4.320 -0.003 0.000 0.215 203 A C 1.484 178.971 177.584 -0.162 0.000 1.181 203 A CA 1.792 53.808 52.037 -0.035 0.000 0.620 203 A CB -0.285 18.734 19.000 0.033 0.000 0.821 203 A HN 0.517 nan 8.150 nan 0.000 0.443 204 K N -2.269 118.045 120.400 -0.143 0.000 3.587 204 K HA -0.226 4.092 4.320 -0.003 0.000 0.294 204 K C 0.132 176.205 176.600 -0.880 0.000 1.279 204 K CA 1.788 57.896 56.287 -0.299 0.000 1.004 204 K CB -1.425 30.920 32.500 -0.257 0.000 1.276 204 K HN 0.874 nan 8.250 nan 0.000 0.459 205 K N 0.000 119.716 120.400 -1.140 0.000 2.780 205 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 205 K CA 0.000 55.517 56.287 -1.283 0.000 0.838 205 K CB 0.000 32.170 32.500 -0.550 0.000 1.064 205 K HN 0.000 nan 8.250 nan 0.000 0.543