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 2goj_1_B DATA FIRST_RESID 1 DATA SEQUENCE VITLPKLKYA LNALSPHISE ETLNFHYNKH HAGYVNKLNT LIKDTPFAEK DATA SEQUENCE SLLDIVKESS GAIFNNAAQI WNHTFYWDSM GPDCGGEPHG EIKEKIQEDF DATA SEQUENCE GSFNNFKEQF SNILCGHFGS GWGWLALNNN NKLVILQTHD AGNPIKDNTG DATA SEQUENCE IPILTCDIWE HAYYIDYRND RASYVKAWWN LVNWNFANEN LKKAM 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.112 176.094 0.031 0.000 1.182 1 V CA 0.000 62.318 62.300 0.029 0.000 1.235 1 V CB 0.000 31.834 31.823 0.018 0.000 1.184 2 I N 4.120 124.712 120.570 0.035 0.000 2.648 2 I HA 0.454 4.624 4.170 0.001 0.000 0.284 2 I C 1.067 177.194 176.117 0.018 0.000 1.153 2 I CA 1.045 62.368 61.300 0.038 0.000 1.426 2 I CB 1.173 39.202 38.000 0.048 0.000 1.381 2 I HN 1.127 nan 8.210 nan 0.000 0.571 3 T N 4.130 118.694 114.554 0.016 0.000 2.940 3 T HA 0.585 4.936 4.350 0.001 0.000 0.288 3 T C -0.471 174.214 174.700 -0.025 0.000 1.045 3 T CA -0.911 61.183 62.100 -0.010 0.000 1.018 3 T CB 2.022 70.888 68.868 -0.004 0.000 1.151 3 T HN 0.296 nan 8.240 nan 0.000 0.529 4 L N 2.324 123.501 121.223 -0.075 0.000 2.260 4 L HA 0.511 4.851 4.340 0.001 0.000 0.289 4 L C -2.527 174.324 176.870 -0.032 0.000 1.057 4 L CA -1.963 52.792 54.840 -0.142 0.000 0.811 4 L CB 0.177 42.056 42.059 -0.300 0.000 1.184 4 L HN 0.477 nan 8.230 nan 0.000 0.429 5 P HA 0.123 nan 4.420 nan 0.000 0.268 5 P C -0.962 176.411 177.300 0.121 0.000 1.204 5 P CA -0.271 62.876 63.100 0.080 0.000 0.768 5 P CB 0.361 32.126 31.700 0.109 0.000 0.842 6 K N 2.375 122.801 120.400 0.045 0.000 2.436 6 K HA 0.141 4.462 4.320 0.001 0.000 0.275 6 K C 0.104 176.588 176.600 -0.193 0.000 0.999 6 K CA -0.186 56.085 56.287 -0.027 0.000 0.980 6 K CB -0.268 32.194 32.500 -0.063 0.000 0.919 6 K HN 0.290 nan 8.250 nan 0.000 0.484 7 L N 3.014 123.950 121.223 -0.478 0.000 2.514 7 L HA -0.044 4.297 4.340 0.001 0.000 0.280 7 L C 1.281 177.792 176.870 -0.599 0.000 1.223 7 L CA 0.879 55.263 54.840 -0.761 0.000 0.864 7 L CB 0.229 41.626 42.059 -1.103 0.000 1.118 7 L HN 0.600 nan 8.230 nan 0.000 0.494 8 K N 3.035 123.010 120.400 -0.708 0.000 2.487 8 K HA 0.049 4.369 4.320 0.001 0.000 0.192 8 K C -0.993 175.436 176.600 -0.284 0.000 1.027 8 K CA 0.399 56.446 56.287 -0.400 0.000 1.054 8 K CB 0.010 32.363 32.500 -0.244 0.000 0.824 8 K HN 0.576 nan 8.250 nan 0.000 0.510 9 Y N -3.057 117.134 120.300 -0.182 0.000 2.655 9 Y HA 0.615 5.166 4.550 0.001 0.000 0.336 9 Y C -0.579 175.205 175.900 -0.193 0.000 1.154 9 Y CA -2.287 55.718 58.100 -0.158 0.000 1.055 9 Y CB 0.367 38.743 38.460 -0.139 0.000 1.295 9 Y HN -0.206 nan 8.280 nan 0.000 0.465 10 A N 1.490 124.365 122.820 0.093 0.000 2.346 10 A HA 0.356 4.677 4.320 0.001 0.000 0.252 10 A C 0.886 178.486 177.584 0.027 0.000 1.089 10 A CA -0.466 51.572 52.037 0.003 0.000 0.797 10 A CB -0.058 18.940 19.000 -0.004 0.000 1.047 10 A HN 0.994 nan 8.150 nan 0.000 0.494 11 L N 0.598 121.793 121.223 -0.048 0.000 2.275 11 L HA -0.140 4.201 4.340 0.001 0.000 0.215 11 L C 1.951 178.820 176.870 -0.001 0.000 1.119 11 L CA 1.447 56.256 54.840 -0.052 0.000 0.790 11 L CB -0.527 41.500 42.059 -0.052 0.000 0.919 11 L HN 0.959 nan 8.230 nan 0.000 0.443 12 N N 0.422 119.121 118.700 -0.002 0.000 2.336 12 N HA -0.027 4.713 4.740 0.001 0.000 0.189 12 N C 1.489 176.983 175.510 -0.026 0.000 1.113 12 N CA 0.799 53.846 53.050 -0.005 0.000 0.858 12 N CB 0.178 38.659 38.487 -0.009 0.000 0.970 12 N HN 0.137 nan 8.380 nan 0.000 0.471 13 A N 1.027 123.824 122.820 -0.039 0.000 2.067 13 A HA 0.075 4.395 4.320 0.001 0.000 0.219 13 A C 2.078 179.557 177.584 -0.176 0.000 1.158 13 A CA 0.562 52.532 52.037 -0.111 0.000 0.661 13 A CB -0.421 18.498 19.000 -0.135 0.000 0.801 13 A HN 0.314 nan 8.150 nan 0.000 0.452 14 L N 0.557 121.692 121.223 -0.146 0.000 2.592 14 L HA 0.088 4.429 4.340 0.001 0.000 0.227 14 L C 0.690 177.560 176.870 0.001 0.000 1.127 14 L CA -0.034 54.757 54.840 -0.082 0.000 0.884 14 L CB -0.363 41.669 42.059 -0.044 0.000 1.065 14 L HN 0.330 nan 8.230 nan 0.000 0.457 15 S N 0.601 116.278 115.700 -0.039 0.000 2.585 15 S HA 0.225 4.696 4.470 0.001 0.000 0.273 15 S C -1.457 173.004 174.600 -0.232 0.000 1.339 15 S CA -0.966 57.187 58.200 -0.079 0.000 1.028 15 S CB 0.507 63.681 63.200 -0.045 0.000 0.906 15 S HN 0.046 nan 8.310 nan 0.000 0.528 16 P HA 0.121 nan 4.420 nan 0.000 0.257 16 P C 0.573 177.804 177.300 -0.116 0.000 1.281 16 P CA 0.238 63.215 63.100 -0.205 0.000 0.826 16 P CB -0.070 31.528 31.700 -0.170 0.000 1.237 17 H N 0.561 119.710 119.070 0.131 0.000 2.357 17 H HA 0.105 4.662 4.556 0.001 0.000 0.301 17 H C 1.020 176.558 175.328 0.350 0.000 1.082 17 H CA 0.899 57.080 56.048 0.222 0.000 1.342 17 H CB 0.028 29.863 29.762 0.122 0.000 1.389 17 H HN 0.236 nan 8.280 nan 0.000 0.511 18 I N 1.450 122.233 120.570 0.355 0.000 2.466 18 I HA 0.096 4.266 4.170 0.001 0.000 0.289 18 I C 0.191 176.438 176.117 0.216 0.000 1.026 18 I CA -0.759 60.765 61.300 0.373 0.000 1.078 18 I CB 2.127 40.410 38.000 0.471 0.000 1.249 18 I HN 0.039 nan 8.210 nan 0.000 0.429 19 S N 3.557 119.360 115.700 0.172 0.000 2.593 19 S HA 0.093 4.564 4.470 0.001 0.000 0.269 19 S C 1.009 175.689 174.600 0.134 0.000 1.334 19 S CA -0.223 58.040 58.200 0.106 0.000 1.015 19 S CB 1.428 64.669 63.200 0.068 0.000 0.912 19 S HN 0.823 nan 8.310 nan 0.000 0.541 20 E N 0.619 120.873 120.200 0.090 0.000 2.110 20 E HA -0.229 4.121 4.350 0.001 0.000 0.193 20 E C 1.879 178.557 176.600 0.130 0.000 0.988 20 E CA 1.382 57.833 56.400 0.085 0.000 0.804 20 E CB -0.197 29.530 29.700 0.045 0.000 0.745 20 E HN 0.897 nan 8.360 nan 0.000 0.458 21 E N -0.422 119.869 120.200 0.152 0.000 2.051 21 E HA -0.182 4.168 4.350 0.001 0.000 0.192 21 E C 1.876 178.694 176.600 0.363 0.000 0.991 21 E CA 1.760 58.306 56.400 0.244 0.000 0.799 21 E CB -0.009 29.825 29.700 0.223 0.000 0.748 21 E HN 0.191 nan 8.360 nan 0.000 0.449 22 T N 1.046 115.779 114.554 0.298 0.000 2.684 22 T HA -0.170 4.180 4.350 0.001 0.000 0.267 22 T C 1.735 176.718 174.700 0.472 0.000 1.036 22 T CA 1.198 63.519 62.100 0.368 0.000 1.148 22 T CB -0.218 68.853 68.868 0.338 0.000 0.863 22 T HN 0.072 nan 8.240 nan 0.000 0.436 23 L N 1.711 123.153 121.223 0.366 0.000 2.131 23 L HA -0.023 4.317 4.340 0.001 0.000 0.210 23 L C 2.323 179.334 176.870 0.236 0.000 1.092 23 L CA 1.226 56.229 54.840 0.271 0.000 0.759 23 L CB -0.705 41.385 42.059 0.052 0.000 0.903 23 L HN 0.199 nan 8.230 nan 0.000 0.435 24 N N -0.525 118.301 118.700 0.209 0.000 2.058 24 N HA -0.202 4.539 4.740 0.001 0.000 0.191 24 N C 1.906 177.481 175.510 0.109 0.000 1.037 24 N CA 1.629 54.742 53.050 0.106 0.000 0.848 24 N CB -0.245 38.247 38.487 0.007 0.000 1.021 24 N HN 0.261 nan 8.380 nan 0.000 0.422 25 F N 0.157 120.222 119.950 0.192 0.000 2.146 25 F HA -0.046 4.482 4.527 0.000 0.000 0.298 25 F C 2.616 178.627 175.800 0.351 0.000 1.096 25 F CA 1.301 59.415 58.000 0.191 0.000 1.275 25 F CB -0.591 38.514 39.000 0.175 0.000 1.008 25 F HN 0.300 nan 8.300 nan 0.000 0.480 26 H N -2.238 117.171 119.070 0.565 0.000 2.353 26 H HA -0.244 4.313 4.556 0.001 0.000 0.300 26 H C 2.151 177.871 175.328 0.653 0.000 1.090 26 H CA 1.633 58.055 56.048 0.623 0.000 1.327 26 H CB -0.063 30.173 29.762 0.790 0.000 1.383 26 H HN 0.279 nan 8.280 nan 0.000 0.508 27 Y N 1.044 121.635 120.300 0.485 0.000 2.153 27 Y HA -0.081 4.470 4.550 0.000 0.000 0.289 27 Y C 2.065 178.054 175.900 0.149 0.000 1.119 27 Y CA 1.257 59.525 58.100 0.280 0.000 1.116 27 Y CB -0.208 38.170 38.460 -0.137 0.000 1.004 27 Y HN 0.186 nan 8.280 nan 0.000 0.501 28 N N -0.139 118.581 118.700 0.033 0.000 2.457 28 N HA -0.071 4.670 4.740 0.001 0.000 0.180 28 N C 1.325 176.736 175.510 -0.164 0.000 1.050 28 N CA 0.761 53.718 53.050 -0.156 0.000 0.906 28 N CB 0.134 38.560 38.487 -0.102 0.000 0.968 28 N HN 0.353 nan 8.380 nan 0.000 0.445 29 K N -0.158 120.183 120.400 -0.099 0.000 2.267 29 K HA 0.155 4.476 4.320 0.001 0.000 0.213 29 K C 1.739 178.173 176.600 -0.277 0.000 1.060 29 K CA 0.421 56.590 56.287 -0.197 0.000 0.935 29 K CB -0.519 31.863 32.500 -0.197 0.000 1.096 29 K HN 0.210 nan 8.250 nan 0.000 0.468 30 H N 0.299 119.283 119.070 -0.143 0.000 2.276 30 H HA -0.064 4.493 4.556 0.000 0.000 0.301 30 H C 2.206 177.287 175.328 -0.412 0.000 1.073 30 H CA 1.601 57.419 56.048 -0.384 0.000 1.311 30 H CB -0.214 29.330 29.762 -0.363 0.000 1.379 30 H HN 0.399 nan 8.280 nan 0.000 0.494 31 H N 0.332 119.371 119.070 -0.052 0.000 2.326 31 H HA -0.062 4.495 4.556 0.001 0.000 0.301 31 H C 2.264 177.540 175.328 -0.087 0.000 1.081 31 H CA 0.849 56.901 56.048 0.006 0.000 1.334 31 H CB 0.283 30.177 29.762 0.220 0.000 1.385 31 H HN 0.326 nan 8.280 nan 0.000 0.504 32 A N 0.442 123.136 122.820 -0.209 0.000 1.940 32 A HA -0.133 4.188 4.320 0.001 0.000 0.219 32 A C 2.613 180.084 177.584 -0.189 0.000 1.176 32 A CA 1.496 53.366 52.037 -0.278 0.000 0.631 32 A CB -1.264 17.547 19.000 -0.315 0.000 0.814 32 A HN 0.613 nan 8.150 nan 0.000 0.446 33 G N -1.554 107.106 108.800 -0.234 0.000 2.422 33 G HA2 -0.217 3.744 3.960 0.001 0.000 0.218 33 G HA3 -0.217 3.744 3.960 0.001 0.000 0.218 33 G C 1.406 176.190 174.900 -0.194 0.000 1.146 33 G CA 1.208 46.153 45.100 -0.259 0.000 0.769 33 G HN 0.539 nan 8.290 nan 0.000 0.547 34 Y N 0.560 120.830 120.300 -0.049 0.000 2.224 34 Y HA -0.056 4.495 4.550 0.001 0.000 0.289 34 Y C 2.984 178.872 175.900 -0.020 0.000 1.146 34 Y CA 0.505 58.592 58.100 -0.022 0.000 1.182 34 Y CB -0.758 37.704 38.460 0.003 0.000 0.983 34 Y HN 0.052 nan 8.280 nan 0.000 0.524 35 V N 0.578 120.549 119.914 0.096 0.000 2.270 35 V HA -0.302 3.818 4.120 0.001 0.000 0.245 35 V C 2.447 178.544 176.094 0.006 0.000 1.043 35 V CA 2.048 64.365 62.300 0.028 0.000 1.014 35 V CB -0.757 31.034 31.823 -0.052 0.000 0.645 35 V HN 0.509 nan 8.190 nan 0.000 0.447 36 N N 0.759 119.442 118.700 -0.028 0.000 2.036 36 N HA -0.279 4.462 4.740 0.001 0.000 0.195 36 N C 1.946 177.454 175.510 -0.004 0.000 1.037 36 N CA 2.334 55.366 53.050 -0.031 0.000 0.855 36 N CB -0.111 38.339 38.487 -0.061 0.000 1.033 36 N HN 0.388 nan 8.380 nan 0.000 0.423 37 K N 0.852 121.257 120.400 0.007 0.000 2.026 37 K HA -0.068 4.252 4.320 0.001 0.000 0.208 37 K C 2.172 178.800 176.600 0.046 0.000 1.048 37 K CA 0.755 57.059 56.287 0.029 0.000 0.929 37 K CB -0.836 31.692 32.500 0.047 0.000 0.713 37 K HN 0.203 nan 8.250 nan 0.000 0.439 38 L N 1.292 122.549 121.223 0.057 0.000 2.012 38 L HA -0.178 4.163 4.340 0.001 0.000 0.210 38 L C 1.575 178.471 176.870 0.044 0.000 1.073 38 L CA 1.883 56.752 54.840 0.048 0.000 0.748 38 L CB -0.915 41.170 42.059 0.044 0.000 0.891 38 L HN 0.272 nan 8.230 nan 0.000 0.431 39 N N -0.574 118.148 118.700 0.037 0.000 2.104 39 N HA -0.187 4.553 4.740 0.001 0.000 0.190 39 N C 1.862 177.394 175.510 0.037 0.000 1.024 39 N CA 2.075 55.146 53.050 0.035 0.000 0.853 39 N CB -0.656 37.843 38.487 0.021 0.000 1.008 39 N HN 0.683 nan 8.380 nan 0.000 0.424 40 T N -0.698 113.874 114.554 0.031 0.000 2.821 40 T HA -0.014 4.336 4.350 0.001 0.000 0.267 40 T C 2.177 176.904 174.700 0.045 0.000 1.046 40 T CA 0.704 62.823 62.100 0.032 0.000 1.139 40 T CB -0.538 68.343 68.868 0.023 0.000 0.871 40 T HN 0.100 nan 8.240 nan 0.000 0.454 41 L N 1.031 122.286 121.223 0.053 0.000 2.093 41 L HA 0.171 4.512 4.340 0.001 0.000 0.208 41 L C 2.683 179.609 176.870 0.094 0.000 1.085 41 L CA 1.392 56.274 54.840 0.069 0.000 0.755 41 L CB -0.525 41.574 42.059 0.067 0.000 0.904 41 L HN 0.459 nan 8.230 nan 0.000 0.435 42 I N -3.214 117.415 120.570 0.099 0.000 3.728 42 I HA 0.038 4.208 4.170 0.001 0.000 0.307 42 I C 1.150 177.336 176.117 0.115 0.000 1.276 42 I CA -0.168 61.221 61.300 0.148 0.000 1.285 42 I CB -0.146 37.955 38.000 0.169 0.000 1.038 42 I HN -0.007 nan 8.210 nan 0.000 0.445 43 K N 3.138 123.585 120.400 0.078 0.000 2.511 43 K HA -0.104 4.216 4.320 0.001 0.000 0.280 43 K C -0.141 176.491 176.600 0.053 0.000 1.008 43 K CA 0.867 57.188 56.287 0.057 0.000 1.050 43 K CB 0.168 32.693 32.500 0.042 0.000 0.889 43 K HN 0.381 nan 8.250 nan 0.000 0.484 44 D N 1.379 121.804 120.400 0.041 0.000 2.772 44 D HA -0.178 4.463 4.640 0.001 0.000 0.233 44 D C -0.115 176.203 176.300 0.030 0.000 1.143 44 D CA 1.582 55.599 54.000 0.029 0.000 0.700 44 D CB -1.704 39.111 40.800 0.024 0.000 1.076 44 D HN 0.745 nan 8.370 nan 0.000 0.430 45 T N -5.168 109.411 114.554 0.042 0.000 2.926 45 T HA 0.591 4.942 4.350 0.001 0.000 0.289 45 T C -2.106 172.569 174.700 -0.041 0.000 1.054 45 T CA -1.681 60.430 62.100 0.018 0.000 1.015 45 T CB 2.911 71.844 68.868 0.109 0.000 1.167 45 T HN -0.380 nan 8.240 nan 0.000 0.526 46 P HA 0.033 nan 4.420 nan 0.000 0.221 46 P C 0.792 177.963 177.300 -0.214 0.000 1.145 46 P CA 0.797 63.750 63.100 -0.245 0.000 0.795 46 P CB -0.184 31.273 31.700 -0.406 0.000 0.775 47 F N -0.305 119.661 119.950 0.026 0.000 2.604 47 F HA 0.094 4.621 4.527 0.001 0.000 0.298 47 F C 2.313 178.132 175.800 0.030 0.000 1.131 47 F CA 0.287 58.306 58.000 0.031 0.000 1.457 47 F CB -1.483 37.540 39.000 0.038 0.000 1.095 47 F HN -0.101 nan 8.300 nan 0.000 0.574 48 A N 0.151 123.069 122.820 0.165 0.000 1.958 48 A HA -0.233 4.087 4.320 0.001 0.000 0.221 48 A C 1.715 179.353 177.584 0.091 0.000 1.178 48 A CA 2.051 54.154 52.037 0.110 0.000 0.642 48 A CB -0.604 18.435 19.000 0.066 0.000 0.816 48 A HN 0.459 nan 8.150 nan 0.000 0.453 49 E N -1.108 119.140 120.200 0.080 0.000 2.651 49 E HA 0.171 4.521 4.350 0.001 0.000 0.208 49 E C -0.382 176.263 176.600 0.076 0.000 0.997 49 E CA -0.212 56.227 56.400 0.065 0.000 1.020 49 E CB 0.569 30.294 29.700 0.042 0.000 1.052 49 E HN 0.449 nan 8.360 nan 0.000 0.465 50 K N 0.842 121.308 120.400 0.111 0.000 2.139 50 K HA 0.372 4.692 4.320 0.001 0.000 0.243 50 K C 0.240 176.905 176.600 0.109 0.000 0.983 50 K CA -0.566 55.793 56.287 0.120 0.000 0.890 50 K CB 1.548 34.160 32.500 0.187 0.000 1.090 50 K HN 0.020 nan 8.250 nan 0.000 0.445 51 S N 0.583 116.340 115.700 0.095 0.000 2.614 51 S HA 0.051 4.521 4.470 0.001 0.000 0.265 51 S C 1.115 175.765 174.600 0.084 0.000 1.303 51 S CA -0.638 57.615 58.200 0.087 0.000 1.000 51 S CB 0.711 63.959 63.200 0.081 0.000 0.935 51 S HN 0.601 nan 8.310 nan 0.000 0.551 52 L N 0.950 122.229 121.223 0.094 0.000 2.042 52 L HA -0.042 4.299 4.340 0.001 0.000 0.210 52 L C 2.139 179.034 176.870 0.042 0.000 1.076 52 L CA 1.639 56.533 54.840 0.089 0.000 0.749 52 L CB -0.876 41.279 42.059 0.160 0.000 0.893 52 L HN 0.739 nan 8.230 nan 0.000 0.432 53 L N -0.639 120.607 121.223 0.038 0.000 2.046 53 L HA -0.204 4.136 4.340 0.001 0.000 0.208 53 L C 2.334 179.172 176.870 -0.054 0.000 1.077 53 L CA 1.631 56.427 54.840 -0.074 0.000 0.747 53 L CB -1.620 40.398 42.059 -0.069 0.000 0.896 53 L HN 0.329 nan 8.230 nan 0.000 0.432 54 D N -0.111 120.295 120.400 0.009 0.000 2.104 54 D HA -0.196 4.444 4.640 0.001 0.000 0.194 54 D C 2.329 178.663 176.300 0.057 0.000 0.994 54 D CA 1.171 55.198 54.000 0.045 0.000 0.830 54 D CB -0.034 40.819 40.800 0.088 0.000 0.959 54 D HN 0.299 nan 8.370 nan 0.000 0.452 55 I N 0.237 120.819 120.570 0.021 0.000 2.179 55 I HA -0.239 3.931 4.170 0.001 0.000 0.242 55 I C 2.472 178.513 176.117 -0.126 0.000 1.088 55 I CA 0.547 61.766 61.300 -0.135 0.000 1.357 55 I CB -0.232 37.663 38.000 -0.175 0.000 1.051 55 I HN -0.109 nan 8.210 nan 0.000 0.409 56 V N 1.004 120.879 119.914 -0.064 0.000 2.282 56 V HA -0.347 3.773 4.120 0.001 0.000 0.249 56 V C 2.459 178.606 176.094 0.088 0.000 1.057 56 V CA 2.051 64.356 62.300 0.008 0.000 1.032 56 V CB -0.698 31.039 31.823 -0.142 0.000 0.645 56 V HN 0.405 nan 8.190 nan 0.000 0.447 57 K N -0.437 119.953 120.400 -0.017 0.000 2.025 57 K HA -0.138 4.183 4.320 0.001 0.000 0.207 57 K C 2.069 178.666 176.600 -0.006 0.000 1.049 57 K CA 1.639 57.906 56.287 -0.034 0.000 0.933 57 K CB -0.139 32.330 32.500 -0.051 0.000 0.714 57 K HN 0.557 nan 8.250 nan 0.000 0.438 58 E N 0.564 120.795 120.200 0.052 0.000 2.400 58 E HA -0.021 4.330 4.350 0.001 0.000 0.195 58 E C 0.490 177.188 176.600 0.163 0.000 1.012 58 E CA 0.026 56.508 56.400 0.137 0.000 0.875 58 E CB 0.510 30.383 29.700 0.289 0.000 0.859 58 E HN 0.196 nan 8.360 nan 0.000 0.498 59 S N 0.436 116.135 115.700 -0.001 0.000 2.669 59 S HA 0.468 4.938 4.470 0.001 0.000 0.270 59 S C 0.181 174.786 174.600 0.008 0.000 1.225 59 S CA -0.601 57.554 58.200 -0.076 0.000 0.991 59 S CB 1.693 64.625 63.200 -0.446 0.000 0.987 59 S HN 0.082 nan 8.310 nan 0.000 0.552 60 S N -0.543 115.188 115.700 0.052 0.000 2.697 60 S HA 0.899 5.370 4.470 0.001 0.000 0.289 60 S C 0.604 175.281 174.600 0.130 0.000 1.149 60 S CA -0.270 57.953 58.200 0.038 0.000 0.850 60 S CB 0.557 63.760 63.200 0.004 0.000 1.151 60 S HN 2.423 nan 8.310 nan 0.000 0.491 61 G N 1.204 110.085 108.800 0.136 0.000 2.547 61 G HA2 0.031 3.991 3.960 0.001 0.000 0.271 61 G HA3 0.031 3.991 3.960 0.001 0.000 0.271 61 G C 1.021 176.028 174.900 0.179 0.000 1.209 61 G CA 0.761 45.947 45.100 0.143 0.000 0.959 61 G HN 1.908 nan 8.290 nan 0.000 0.563 62 A N -0.726 122.173 122.820 0.132 0.000 1.969 62 A HA 0.285 4.605 4.320 0.001 0.000 0.218 62 A C 2.612 180.249 177.584 0.088 0.000 1.169 62 A CA 2.169 54.277 52.037 0.119 0.000 0.635 62 A CB -0.351 18.709 19.000 0.101 0.000 0.810 62 A HN 0.870 nan 8.150 nan 0.000 0.445 63 I N -1.688 118.924 120.570 0.069 0.000 2.179 63 I HA -0.243 3.927 4.170 0.001 0.000 0.242 63 I C 2.334 178.433 176.117 -0.030 0.000 1.088 63 I CA 1.646 62.944 61.300 -0.004 0.000 1.357 63 I CB -0.358 37.601 38.000 -0.068 0.000 1.051 63 I HN 0.461 nan 8.210 nan 0.000 0.409 64 F N 2.406 122.301 119.950 -0.092 0.000 2.069 64 F HA -0.276 4.252 4.527 0.001 0.000 0.298 64 F C 2.361 178.144 175.800 -0.028 0.000 1.113 64 F CA 1.818 59.768 58.000 -0.083 0.000 1.214 64 F CB -0.584 38.382 39.000 -0.056 0.000 0.978 64 F HN 0.075 nan 8.300 nan 0.000 0.474 65 N N 0.900 119.531 118.700 -0.115 0.000 2.061 65 N HA -0.226 4.514 4.740 0.001 0.000 0.193 65 N C 1.474 176.836 175.510 -0.245 0.000 1.030 65 N CA 1.964 54.921 53.050 -0.156 0.000 0.856 65 N CB -0.900 37.656 38.487 0.114 0.000 1.023 65 N HN 0.455 nan 8.380 nan 0.000 0.424 66 N N 0.445 119.074 118.700 -0.117 0.000 2.135 66 N HA 0.031 4.772 4.740 0.001 0.000 0.186 66 N C 1.773 177.199 175.510 -0.140 0.000 1.027 66 N CA 1.240 54.254 53.050 -0.060 0.000 0.849 66 N CB -0.199 38.337 38.487 0.082 0.000 1.002 66 N HN 0.219 nan 8.380 nan 0.000 0.425 67 A N 0.910 123.630 122.820 -0.168 0.000 1.883 67 A HA -0.045 4.275 4.320 0.001 0.000 0.217 67 A C 2.264 179.740 177.584 -0.180 0.000 1.186 67 A CA 1.911 53.864 52.037 -0.139 0.000 0.624 67 A CB -1.136 17.771 19.000 -0.155 0.000 0.822 67 A HN 0.336 nan 8.150 nan 0.000 0.444 68 A N -1.474 121.084 122.820 -0.436 0.000 1.930 68 A HA -0.153 4.167 4.320 0.001 0.000 0.217 68 A C 2.098 179.542 177.584 -0.233 0.000 1.175 68 A CA 1.571 53.356 52.037 -0.421 0.000 0.627 68 A CB -0.445 18.001 19.000 -0.922 0.000 0.815 68 A HN 0.497 nan 8.150 nan 0.000 0.443 69 Q N -0.257 119.343 119.800 -0.333 0.000 2.170 69 Q HA -0.114 4.226 4.340 0.001 0.000 0.203 69 Q C 2.069 178.041 176.000 -0.046 0.000 0.976 69 Q CA 1.306 56.913 55.803 -0.328 0.000 0.858 69 Q CB -0.406 27.624 28.738 -1.180 0.000 0.907 69 Q HN 0.801 nan 8.270 nan 0.000 0.433 70 I N -1.132 119.452 120.570 0.023 0.000 2.202 70 I HA -0.252 3.918 4.170 0.001 0.000 0.242 70 I C 2.211 178.524 176.117 0.326 0.000 1.091 70 I CA 1.201 62.684 61.300 0.305 0.000 1.368 70 I CB -0.382 37.768 38.000 0.250 0.000 1.058 70 I HN 0.245 nan 8.210 nan 0.000 0.410 71 W N 2.339 123.669 121.300 0.050 0.000 2.381 71 W HA -0.185 4.475 4.660 0.001 0.000 0.301 71 W C 2.391 178.913 176.519 0.005 0.000 1.205 71 W CA 1.484 58.859 57.345 0.049 0.000 1.285 71 W CB -0.162 29.281 29.460 -0.028 0.000 1.133 71 W HN 0.066 nan 8.180 nan 0.000 0.521 72 N N -0.565 118.189 118.700 0.090 0.000 2.120 72 N HA -0.197 4.544 4.740 0.001 0.000 0.188 72 N C 1.286 176.463 175.510 -0.556 0.000 1.024 72 N CA 2.002 54.818 53.050 -0.390 0.000 0.852 72 N CB -1.064 36.728 38.487 -1.158 0.000 1.003 72 N HN 0.324 nan 8.380 nan 0.000 0.424 73 H N -0.047 118.788 119.070 -0.392 0.000 2.357 73 H HA 0.035 4.591 4.556 0.001 0.000 0.301 73 H C 1.943 177.002 175.328 -0.449 0.000 1.082 73 H CA 1.705 57.440 56.048 -0.523 0.000 1.342 73 H CB -0.378 28.770 29.762 -1.023 0.000 1.389 73 H HN 0.148 nan 8.280 nan 0.000 0.511 74 T N 0.241 114.785 114.554 -0.015 0.000 2.746 74 T HA -0.171 4.179 4.350 0.001 0.000 0.267 74 T C 1.709 176.358 174.700 -0.084 0.000 1.039 74 T CA 1.232 63.418 62.100 0.143 0.000 1.142 74 T CB -0.471 68.478 68.868 0.136 0.000 0.866 74 T HN 0.216 nan 8.240 nan 0.000 0.444 75 F N 0.636 120.328 119.950 -0.430 0.000 2.216 75 F HA -0.068 4.459 4.527 0.001 0.000 0.300 75 F C 2.081 177.797 175.800 -0.140 0.000 1.085 75 F CA 0.729 58.524 58.000 -0.342 0.000 1.326 75 F CB -0.353 38.293 39.000 -0.590 0.000 1.027 75 F HN 0.184 nan 8.300 nan 0.000 0.497 76 Y N -0.751 119.410 120.300 -0.232 0.000 2.133 76 Y HA -0.227 4.324 4.550 0.000 0.000 0.287 76 Y C 1.955 177.723 175.900 -0.219 0.000 1.134 76 Y CA 1.714 59.662 58.100 -0.255 0.000 1.133 76 Y CB -1.171 37.052 38.460 -0.396 0.000 0.987 76 Y HN 0.130 nan 8.280 nan 0.000 0.502 77 W N 0.723 121.914 121.300 -0.181 0.000 2.358 77 W HA -0.179 4.482 4.660 0.000 0.000 0.303 77 W C 1.896 178.239 176.519 -0.294 0.000 1.208 77 W CA 0.756 57.953 57.345 -0.247 0.000 1.274 77 W CB -0.289 29.058 29.460 -0.188 0.000 1.138 77 W HN 0.049 nan 8.180 nan 0.000 0.515 78 D N -0.424 119.791 120.400 -0.308 0.000 2.312 78 D HA -0.087 4.554 4.640 0.001 0.000 0.211 78 D C 1.846 177.509 176.300 -1.063 0.000 0.964 78 D CA 1.017 54.532 54.000 -0.809 0.000 0.877 78 D CB -0.408 39.599 40.800 -1.321 0.000 0.924 78 D HN -0.021 nan 8.370 nan 0.000 0.515 79 S N -0.374 114.953 115.700 -0.621 0.000 2.607 79 S HA 0.130 4.600 4.470 0.001 0.000 0.224 79 S C 0.879 175.329 174.600 -0.249 0.000 0.969 79 S CA 0.294 58.348 58.200 -0.243 0.000 0.927 79 S CB 0.228 63.420 63.200 -0.013 0.000 0.772 79 S HN 0.207 nan 8.310 nan 0.000 0.533 80 M N -0.572 118.877 119.600 -0.252 0.000 2.755 80 M HA 0.667 5.147 4.480 0.001 0.000 0.298 80 M C -0.027 176.135 176.300 -0.230 0.000 1.251 80 M CA -0.707 54.412 55.300 -0.301 0.000 0.817 80 M CB 2.407 34.834 32.600 -0.288 0.000 1.760 80 M HN 0.116 nan 8.290 nan 0.000 0.473 81 G N 0.440 109.013 108.800 -0.378 0.000 2.368 81 G HA2 0.549 4.509 3.960 0.001 0.000 0.293 81 G HA3 0.549 4.509 3.960 0.001 0.000 0.293 81 G C -3.444 171.226 174.900 -0.383 0.000 1.467 81 G CA -0.742 44.096 45.100 -0.437 0.000 0.804 81 G HN 0.354 nan 8.290 nan 0.000 0.535 82 P HA 0.264 nan 4.420 nan 0.000 0.274 82 P C -0.557 176.683 177.300 -0.100 0.000 1.231 82 P CA 0.177 63.164 63.100 -0.188 0.000 0.790 82 P CB 0.674 32.284 31.700 -0.150 0.000 0.951 83 D N -1.156 119.212 120.400 -0.054 0.000 2.701 83 D HA -0.159 4.481 4.640 0.001 0.000 0.235 83 D C 0.251 176.540 176.300 -0.018 0.000 1.155 83 D CA 0.672 54.659 54.000 -0.022 0.000 0.649 83 D CB -1.675 39.116 40.800 -0.016 0.000 1.050 83 D HN 0.335 nan 8.370 nan 0.000 0.425 84 C N -0.782 118.490 119.300 -0.046 0.000 3.462 84 C HA 0.850 5.310 4.460 0.001 0.000 0.298 84 C C 1.699 176.674 174.990 -0.025 0.000 3.205 84 C CA 0.566 59.565 59.018 -0.032 0.000 1.845 84 C CB 0.798 28.459 27.740 -0.131 0.000 3.397 84 C HN 0.766 nan 8.230 nan 0.000 0.473 85 G N -0.398 108.351 108.800 -0.085 0.000 2.645 85 G HA2 0.364 4.324 3.960 0.001 0.000 0.239 85 G HA3 0.364 4.324 3.960 0.001 0.000 0.239 85 G C 0.489 175.534 174.900 0.243 0.000 1.331 85 G CA 0.104 45.185 45.100 -0.032 0.000 0.890 85 G HN 2.620 nan 8.290 nan 0.000 0.572 86 G N -1.225 107.720 108.800 0.241 0.000 2.575 86 G HA2 0.056 4.016 3.960 0.001 0.000 0.267 86 G HA3 0.056 4.016 3.960 0.001 0.000 0.267 86 G C 0.139 175.148 174.900 0.181 0.000 1.264 86 G CA 0.870 46.099 45.100 0.216 0.000 0.935 86 G HN 1.569 nan 8.290 nan 0.000 0.568 87 E N 2.378 122.537 120.200 -0.068 0.000 2.392 87 E HA 0.295 4.646 4.350 0.001 0.000 0.264 87 E C -1.602 174.557 176.600 -0.734 0.000 1.024 87 E CA -0.883 55.228 56.400 -0.482 0.000 0.903 87 E CB 0.698 30.228 29.700 -0.284 0.000 0.963 87 E HN 0.409 nan 8.360 nan 0.000 0.432 88 P HA 0.078 nan 4.420 nan 0.000 0.272 88 P C -0.405 176.395 177.300 -0.834 0.000 1.240 88 P CA 0.176 62.119 63.100 -1.928 0.000 0.791 88 P CB 0.732 31.206 31.700 -2.044 0.000 0.978 89 H N -2.320 116.398 119.070 -0.586 0.000 2.985 89 H HA 0.543 5.099 4.556 0.001 0.000 0.360 89 H C 0.375 175.596 175.328 -0.178 0.000 1.221 89 H CA -0.435 55.443 56.048 -0.284 0.000 1.121 89 H CB 1.073 30.738 29.762 -0.162 0.000 1.854 89 H HN 0.810 nan 8.280 nan 0.000 0.551 90 G N 1.591 110.400 108.800 0.016 0.000 2.539 90 G HA2 -0.362 3.599 3.960 0.001 0.000 0.256 90 G HA3 -0.362 3.599 3.960 0.001 0.000 0.256 90 G C 0.529 175.391 174.900 -0.064 0.000 1.233 90 G CA 0.777 45.882 45.100 0.009 0.000 0.936 90 G HN 0.651 nan 8.290 nan 0.000 0.571 91 E N -0.553 119.620 120.200 -0.045 0.000 2.110 91 E HA 0.016 4.367 4.350 0.001 0.000 0.193 91 E C 2.509 179.065 176.600 -0.073 0.000 0.988 91 E CA 1.409 57.782 56.400 -0.044 0.000 0.804 91 E CB -0.080 29.608 29.700 -0.020 0.000 0.745 91 E HN 0.497 nan 8.360 nan 0.000 0.458 92 I N 1.007 121.515 120.570 -0.103 0.000 2.394 92 I HA -0.223 3.947 4.170 0.001 0.000 0.251 92 I C 2.017 178.007 176.117 -0.211 0.000 1.136 92 I CA 1.385 62.615 61.300 -0.115 0.000 1.425 92 I CB -0.067 37.905 38.000 -0.047 0.000 1.079 92 I HN -0.040 nan 8.210 nan 0.000 0.425 93 K N 0.490 120.711 120.400 -0.299 0.000 2.026 93 K HA -0.285 4.036 4.320 0.001 0.000 0.208 93 K C 2.189 178.696 176.600 -0.154 0.000 1.048 93 K CA 2.021 58.120 56.287 -0.312 0.000 0.929 93 K CB -0.335 31.972 32.500 -0.322 0.000 0.713 93 K HN 0.507 nan 8.250 nan 0.000 0.439 94 E N 0.482 120.617 120.200 -0.109 0.000 2.077 94 E HA -0.247 4.103 4.350 0.001 0.000 0.193 94 E C 1.937 178.513 176.600 -0.039 0.000 0.989 94 E CA 1.372 57.736 56.400 -0.060 0.000 0.800 94 E CB 0.054 29.725 29.700 -0.048 0.000 0.746 94 E HN 0.118 nan 8.360 nan 0.000 0.452 95 K N 0.543 120.917 120.400 -0.043 0.000 2.103 95 K HA -0.030 4.290 4.320 0.001 0.000 0.204 95 K C 1.922 178.528 176.600 0.010 0.000 1.052 95 K CA 1.005 57.279 56.287 -0.022 0.000 0.945 95 K CB -0.144 32.344 32.500 -0.020 0.000 0.722 95 K HN 0.196 nan 8.250 nan 0.000 0.443 96 I N 0.463 121.040 120.570 0.012 0.000 2.252 96 I HA -0.297 3.874 4.170 0.001 0.000 0.245 96 I C 2.297 178.523 176.117 0.181 0.000 1.102 96 I CA 1.221 62.597 61.300 0.127 0.000 1.385 96 I CB -0.183 37.797 38.000 -0.034 0.000 1.064 96 I HN 0.288 nan 8.210 nan 0.000 0.414 97 Q N 0.259 120.107 119.800 0.080 0.000 2.096 97 Q HA -0.291 4.049 4.340 0.001 0.000 0.204 97 Q C 2.162 178.193 176.000 0.053 0.000 0.982 97 Q CA 1.946 57.793 55.803 0.074 0.000 0.850 97 Q CB -0.154 28.600 28.738 0.027 0.000 0.901 97 Q HN 0.478 nan 8.270 nan 0.000 0.422 98 E N 0.261 120.471 120.200 0.017 0.000 2.047 98 E HA -0.208 4.143 4.350 0.001 0.000 0.191 98 E C 0.882 177.449 176.600 -0.054 0.000 0.987 98 E CA 1.378 57.769 56.400 -0.016 0.000 0.799 98 E CB 0.213 29.896 29.700 -0.028 0.000 0.752 98 E HN 0.304 nan 8.360 nan 0.000 0.449 99 D N -1.236 119.101 120.400 -0.105 0.000 2.327 99 D HA 0.002 4.642 4.640 0.001 0.000 0.205 99 D C 0.731 176.710 176.300 -0.536 0.000 0.989 99 D CA 0.567 54.362 54.000 -0.341 0.000 0.873 99 D CB 0.198 40.716 40.800 -0.469 0.000 0.955 99 D HN 0.225 nan 8.370 nan 0.000 0.515 100 F N -0.930 119.054 119.950 0.057 0.000 2.746 100 F HA 0.335 4.863 4.527 0.001 0.000 0.320 100 F C 1.911 177.758 175.800 0.079 0.000 1.097 100 F CA 0.134 58.195 58.000 0.102 0.000 1.195 100 F CB 1.032 40.146 39.000 0.191 0.000 1.056 100 F HN 0.014 nan 8.300 nan 0.000 0.562 101 G N 0.695 109.598 108.800 0.171 0.000 2.640 101 G HA2 -0.287 3.673 3.960 0.001 0.000 0.226 101 G HA3 -0.287 3.673 3.960 0.001 0.000 0.226 101 G C 0.378 175.348 174.900 0.116 0.000 1.222 101 G CA 0.353 45.521 45.100 0.114 0.000 0.729 101 G HN 0.767 nan 8.290 nan 0.000 0.516 102 S N -1.269 114.526 115.700 0.159 0.000 2.596 102 S HA 0.652 5.123 4.470 0.001 0.000 0.270 102 S C 0.306 175.024 174.600 0.196 0.000 1.155 102 S CA 0.339 58.623 58.200 0.141 0.000 0.827 102 S CB 1.367 64.619 63.200 0.087 0.000 1.130 102 S HN 1.284 nan 8.310 nan 0.000 0.467 103 F N 2.399 122.370 119.950 0.035 0.000 2.134 103 F HA -0.015 4.512 4.527 0.001 0.000 0.299 103 F C 2.017 177.829 175.800 0.021 0.000 1.097 103 F CA 2.248 60.270 58.000 0.037 0.000 1.264 103 F CB -0.761 38.205 39.000 -0.056 0.000 1.001 103 F HN 0.768 nan 8.300 nan 0.000 0.479 104 N N 0.627 119.204 118.700 -0.205 0.000 2.120 104 N HA -0.218 4.522 4.740 0.001 0.000 0.188 104 N C 1.536 176.880 175.510 -0.276 0.000 1.024 104 N CA 1.790 54.635 53.050 -0.342 0.000 0.852 104 N CB -0.499 37.896 38.487 -0.153 0.000 1.003 104 N HN 0.209 nan 8.380 nan 0.000 0.424 105 N N -0.243 118.400 118.700 -0.096 0.000 2.069 105 N HA -0.159 4.582 4.740 0.001 0.000 0.191 105 N C 1.453 176.934 175.510 -0.048 0.000 1.031 105 N CA 0.945 53.985 53.050 -0.016 0.000 0.852 105 N CB -0.697 37.856 38.487 0.110 0.000 1.018 105 N HN 0.363 nan 8.380 nan 0.000 0.423 106 F N 2.001 121.823 119.950 -0.213 0.000 2.084 106 F HA -0.096 4.432 4.527 0.001 0.000 0.296 106 F C 2.290 177.896 175.800 -0.323 0.000 1.111 106 F CA 1.483 59.237 58.000 -0.410 0.000 1.224 106 F CB -0.428 38.264 39.000 -0.513 0.000 0.991 106 F HN -0.089 nan 8.300 nan 0.000 0.471 107 K N 0.297 120.174 120.400 -0.871 0.000 2.044 107 K HA -0.249 4.071 4.320 0.001 0.000 0.210 107 K C 2.079 178.311 176.600 -0.614 0.000 1.049 107 K CA 2.241 57.825 56.287 -1.171 0.000 0.927 107 K CB -0.333 31.206 32.500 -1.603 0.000 0.713 107 K HN 0.458 nan 8.250 nan 0.000 0.443 108 E N 0.038 119.975 120.200 -0.438 0.000 2.072 108 E HA -0.216 4.134 4.350 0.001 0.000 0.190 108 E C 2.233 178.752 176.600 -0.136 0.000 0.982 108 E CA 1.028 57.288 56.400 -0.234 0.000 0.803 108 E CB 0.019 29.613 29.700 -0.177 0.000 0.755 108 E HN 0.406 nan 8.360 nan 0.000 0.453 109 Q N 0.234 119.958 119.800 -0.126 0.000 2.050 109 Q HA -0.200 4.140 4.340 0.001 0.000 0.202 109 Q C 1.976 177.977 176.000 0.001 0.000 0.980 109 Q CA 1.388 57.173 55.803 -0.030 0.000 0.840 109 Q CB -0.162 28.602 28.738 0.044 0.000 0.898 109 Q HN 0.283 nan 8.270 nan 0.000 0.424 110 F N 0.373 120.152 119.950 -0.285 0.000 2.134 110 F HA -0.206 4.321 4.527 0.001 0.000 0.299 110 F C 2.353 178.111 175.800 -0.069 0.000 1.097 110 F CA 1.418 59.294 58.000 -0.207 0.000 1.264 110 F CB 0.023 38.772 39.000 -0.417 0.000 1.001 110 F HN 0.070 nan 8.300 nan 0.000 0.479 111 S N 0.530 116.245 115.700 0.025 0.000 2.383 111 S HA -0.209 4.261 4.470 0.001 0.000 0.229 111 S C 1.576 176.107 174.600 -0.115 0.000 1.030 111 S CA 1.382 59.567 58.200 -0.025 0.000 1.002 111 S CB -0.471 62.783 63.200 0.091 0.000 0.829 111 S HN 0.432 nan 8.310 nan 0.000 0.467 112 N N 1.377 120.028 118.700 -0.082 0.000 2.188 112 N HA 0.074 4.815 4.740 0.001 0.000 0.184 112 N C 1.590 177.054 175.510 -0.077 0.000 1.018 112 N CA 0.882 53.894 53.050 -0.064 0.000 0.858 112 N CB -0.381 38.087 38.487 -0.030 0.000 0.989 112 N HN 0.374 nan 8.380 nan 0.000 0.426 113 I N 0.598 121.109 120.570 -0.099 0.000 2.286 113 I HA -0.166 4.005 4.170 0.001 0.000 0.245 113 I C 1.996 178.005 176.117 -0.181 0.000 1.104 113 I CA 0.591 61.835 61.300 -0.093 0.000 1.397 113 I CB -0.086 37.892 38.000 -0.038 0.000 1.072 113 I HN 0.044 nan 8.210 nan 0.000 0.417 114 L N -0.462 120.541 121.223 -0.367 0.000 2.046 114 L HA -0.265 4.075 4.340 0.001 0.000 0.208 114 L C 2.572 179.301 176.870 -0.235 0.000 1.077 114 L CA 1.219 55.808 54.840 -0.418 0.000 0.747 114 L CB -0.610 41.064 42.059 -0.642 0.000 0.896 114 L HN 0.388 nan 8.230 nan 0.000 0.432 115 C N -0.323 118.865 119.300 -0.186 0.000 2.450 115 C HA 0.002 4.462 4.460 0.001 0.000 0.279 115 C C 2.700 177.655 174.990 -0.059 0.000 1.335 115 C CA 0.709 59.653 59.018 -0.124 0.000 1.749 115 C CB -1.344 26.332 27.740 -0.107 0.000 1.963 115 C HN 0.685 nan 8.230 nan 0.000 0.501 116 G N -1.298 107.480 108.800 -0.038 0.000 2.712 116 G HA2 -0.051 3.909 3.960 0.001 0.000 0.212 116 G HA3 -0.051 3.909 3.960 0.001 0.000 0.212 116 G C 0.333 175.257 174.900 0.039 0.000 1.142 116 G CA 0.123 45.225 45.100 0.004 0.000 0.789 116 G HN 0.680 nan 8.290 nan 0.000 0.535 117 H N -0.190 118.845 119.070 -0.058 0.000 2.929 117 H HA 0.321 4.877 4.556 0.001 0.000 0.317 117 H C -0.918 174.420 175.328 0.017 0.000 1.031 117 H CA -0.996 55.020 56.048 -0.054 0.000 1.466 117 H CB 0.149 29.809 29.762 -0.169 0.000 1.482 117 H HN -0.023 nan 8.280 nan 0.000 0.561 118 F N 5.822 125.397 119.950 -0.626 0.000 2.411 118 F HA 0.442 4.969 4.527 0.000 0.000 0.350 118 F C 0.867 176.417 175.800 -0.416 0.000 1.114 118 F CA 1.004 58.780 58.000 -0.373 0.000 1.135 118 F CB 0.067 38.945 39.000 -0.203 0.000 1.120 118 F HN 0.942 nan 8.300 nan 0.000 0.495 119 G N 3.250 111.487 108.800 -0.938 0.000 2.615 119 G HA2 -0.152 3.808 3.960 0.001 0.000 0.218 119 G HA3 -0.152 3.808 3.960 0.001 0.000 0.218 119 G C -0.849 173.778 174.900 -0.456 0.000 1.339 119 G CA -0.570 44.106 45.100 -0.708 0.000 0.884 119 G HN 0.832 nan 8.290 nan 0.000 0.559 120 S N 0.290 115.652 115.700 -0.564 0.000 2.580 120 S HA 0.749 5.219 4.470 0.001 0.000 0.274 120 S C 0.837 175.092 174.600 -0.575 0.000 1.329 120 S CA 0.981 58.589 58.200 -0.985 0.000 1.036 120 S CB 1.122 63.117 63.200 -2.008 0.000 0.919 120 S HN 2.226 nan 8.310 nan 0.000 0.515 121 G N 0.723 109.125 108.800 -0.663 0.000 2.323 121 G HA2 0.449 4.410 3.960 0.001 0.000 0.291 121 G HA3 0.449 4.410 3.960 0.001 0.000 0.291 121 G C -2.609 171.923 174.900 -0.614 0.000 1.278 121 G CA -0.928 43.959 45.100 -0.355 0.000 0.860 121 G HN 0.577 nan 8.290 nan 0.000 0.504 122 W N -0.468 120.631 121.300 -0.335 0.000 3.138 122 W HA 0.638 5.298 4.660 0.001 0.000 0.331 122 W C 0.288 176.497 176.519 -0.517 0.000 1.166 122 W CA -0.290 56.791 57.345 -0.440 0.000 1.212 122 W CB 2.383 31.609 29.460 -0.391 0.000 1.399 122 W HN 0.899 nan 8.180 nan 0.000 0.514 123 G N 1.042 109.598 108.800 -0.407 0.000 2.367 123 G HA2 0.638 4.598 3.960 0.001 0.000 0.314 123 G HA3 0.638 4.598 3.960 0.001 0.000 0.314 123 G C -1.994 172.813 174.900 -0.155 0.000 1.130 123 G CA -0.489 44.455 45.100 -0.261 0.000 0.864 123 G HN 0.444 nan 8.290 nan 0.000 0.486 124 W N 0.914 122.489 121.300 0.459 0.000 2.915 124 W HA 0.522 5.182 4.660 0.001 0.000 0.337 124 W C -0.762 175.990 176.519 0.389 0.000 1.102 124 W CA -0.936 56.661 57.345 0.420 0.000 1.224 124 W CB 2.141 31.760 29.460 0.265 0.000 1.416 124 W HN 0.415 nan 8.180 nan 0.000 0.503 125 L N 3.389 124.891 121.223 0.466 0.000 2.282 125 L HA 0.876 5.216 4.340 0.001 0.000 0.288 125 L C -0.257 176.836 176.870 0.372 0.000 1.033 125 L CA -0.389 54.641 54.840 0.316 0.000 0.807 125 L CB 0.405 42.560 42.059 0.160 0.000 1.209 125 L HN 0.533 nan 8.230 nan 0.000 0.423 126 A N 4.612 127.612 122.820 0.300 0.000 2.479 126 A HA 0.775 5.096 4.320 0.001 0.000 0.296 126 A C -1.792 175.882 177.584 0.149 0.000 1.121 126 A CA -0.662 51.500 52.037 0.208 0.000 0.743 126 A CB 1.389 20.473 19.000 0.141 0.000 1.323 126 A HN 0.677 nan 8.150 nan 0.000 0.415 127 L N 1.826 123.106 121.223 0.095 0.000 2.287 127 L HA 0.466 4.806 4.340 0.001 0.000 0.287 127 L C 0.031 176.921 176.870 0.033 0.000 1.022 127 L CA -0.339 54.537 54.840 0.061 0.000 0.814 127 L CB 1.043 43.130 42.059 0.046 0.000 1.217 127 L HN 0.893 nan 8.230 nan 0.000 0.420 128 N N 3.029 121.745 118.700 0.026 0.000 2.379 128 N HA 0.085 4.825 4.740 0.001 0.000 0.260 128 N C 0.602 176.112 175.510 -0.000 0.000 1.254 128 N CA -0.085 52.971 53.050 0.010 0.000 0.958 128 N CB 0.097 38.592 38.487 0.013 0.000 1.208 128 N HN 0.632 nan 8.380 nan 0.000 0.532 129 N N -0.460 118.236 118.700 -0.007 0.000 2.585 129 N HA -0.153 4.588 4.740 0.001 0.000 0.188 129 N C -0.449 175.057 175.510 -0.008 0.000 1.102 129 N CA 0.571 53.615 53.050 -0.009 0.000 0.920 129 N CB -0.459 38.021 38.487 -0.012 0.000 0.963 129 N HN 0.469 nan 8.380 nan 0.000 0.447 130 N N 1.185 119.880 118.700 -0.008 0.000 2.276 130 N HA 0.022 4.763 4.740 0.001 0.000 0.212 130 N C -0.390 175.112 175.510 -0.012 0.000 1.127 130 N CA -0.139 52.905 53.050 -0.011 0.000 0.834 130 N CB -0.160 38.319 38.487 -0.013 0.000 1.014 130 N HN 0.098 nan 8.380 nan 0.000 0.491 131 N N 0.647 119.342 118.700 -0.008 0.000 2.721 131 N HA -0.217 4.523 4.740 0.001 0.000 0.249 131 N C -0.272 175.229 175.510 -0.016 0.000 1.072 131 N CA 0.912 53.957 53.050 -0.007 0.000 0.710 131 N CB -1.023 37.459 38.487 -0.008 0.000 0.993 131 N HN 0.482 nan 8.380 nan 0.000 0.547 132 K N 0.621 121.009 120.400 -0.019 0.000 2.221 132 K HA 0.410 4.731 4.320 0.001 0.000 0.258 132 K C 0.055 176.643 176.600 -0.020 0.000 0.944 132 K CA -0.615 55.646 56.287 -0.043 0.000 0.823 132 K CB 0.981 33.446 32.500 -0.060 0.000 1.113 132 K HN 0.064 nan 8.250 nan 0.000 0.431 133 L N 4.604 125.809 121.223 -0.031 0.000 2.410 133 L HA 0.185 4.525 4.340 0.001 0.000 0.273 133 L C 0.023 176.950 176.870 0.095 0.000 1.152 133 L CA -0.432 54.450 54.840 0.071 0.000 0.855 133 L CB 0.825 42.984 42.059 0.167 0.000 1.129 133 L HN 0.420 nan 8.230 nan 0.000 0.463 134 V N 1.642 121.700 119.914 0.241 0.000 2.962 134 V HA 0.573 4.694 4.120 0.001 0.000 0.313 134 V C -0.356 176.004 176.094 0.445 0.000 1.099 134 V CA -0.868 61.619 62.300 0.312 0.000 0.971 134 V CB 2.207 34.140 31.823 0.182 0.000 1.028 134 V HN 0.511 nan 8.190 nan 0.000 0.430 135 I N 3.518 124.388 120.570 0.500 0.000 2.353 135 I HA 0.544 4.714 4.170 0.001 0.000 0.293 135 I C -0.568 175.789 176.117 0.400 0.000 0.992 135 I CA -0.325 61.277 61.300 0.504 0.000 1.268 135 I CB 1.411 39.741 38.000 0.550 0.000 1.387 135 I HN 0.487 nan 8.210 nan 0.000 0.478 136 L N 6.350 127.838 121.223 0.442 0.000 2.371 136 L HA 0.521 4.862 4.340 0.001 0.000 0.262 136 L C -0.729 176.398 176.870 0.429 0.000 1.006 136 L CA -0.744 54.312 54.840 0.359 0.000 0.818 136 L CB 2.077 44.294 42.059 0.262 0.000 1.354 136 L HN 0.559 nan 8.230 nan 0.000 0.415 137 Q N 0.556 120.529 119.800 0.288 0.000 2.353 137 Q HA 0.750 5.091 4.340 0.001 0.000 0.268 137 Q C -1.210 174.894 176.000 0.173 0.000 1.045 137 Q CA -0.734 55.178 55.803 0.182 0.000 0.811 137 Q CB 2.508 31.247 28.738 0.003 0.000 1.305 137 Q HN 0.671 nan 8.270 nan 0.000 0.447 138 T N -1.366 113.309 114.554 0.201 0.000 2.916 138 T HA 0.468 4.818 4.350 0.001 0.000 0.292 138 T C -0.490 174.260 174.700 0.083 0.000 1.055 138 T CA -0.777 61.463 62.100 0.233 0.000 1.009 138 T CB 1.552 70.663 68.868 0.406 0.000 1.118 138 T HN 0.600 nan 8.240 nan 0.000 0.497 139 H N 1.342 120.588 119.070 0.293 0.000 2.479 139 H HA 0.348 4.905 4.556 0.001 0.000 0.335 139 H C 0.225 175.745 175.328 0.321 0.000 1.142 139 H CA 0.203 56.427 56.048 0.293 0.000 1.234 139 H CB 1.369 31.279 29.762 0.245 0.000 1.503 139 H HN 0.860 nan 8.280 nan 0.000 0.510 140 D N 1.672 122.280 120.400 0.347 0.000 4.134 140 D HA -0.269 4.371 4.640 0.001 0.000 0.141 140 D C 1.044 177.845 176.300 0.836 0.000 0.779 140 D CA 2.156 56.418 54.000 0.438 0.000 1.126 140 D CB -1.074 39.932 40.800 0.343 0.000 0.523 140 D HN 0.638 nan 8.370 nan 0.000 0.513 141 A N 1.382 124.571 122.820 0.614 0.000 2.348 141 A HA 0.528 4.849 4.320 0.001 0.000 0.224 141 A C 1.146 178.904 177.584 0.288 0.000 1.227 141 A CA 0.985 53.266 52.037 0.407 0.000 0.885 141 A CB -0.074 18.966 19.000 0.067 0.000 0.933 141 A HN 0.529 nan 8.150 nan 0.000 0.506 142 G N 0.971 110.038 108.800 0.445 0.000 2.559 142 G HA2 0.367 4.328 3.960 0.001 0.000 0.235 142 G HA3 0.367 4.328 3.960 0.001 0.000 0.235 142 G C -0.261 174.771 174.900 0.221 0.000 1.266 142 G CA 0.394 45.719 45.100 0.377 0.000 0.847 142 G HN 0.763 nan 8.290 nan 0.000 0.583 143 N N 0.140 118.841 118.700 0.002 0.000 2.823 143 N HA 0.407 5.147 4.740 0.001 0.000 0.251 143 N C -2.678 172.484 175.510 -0.581 0.000 1.392 143 N CA -1.817 50.970 53.050 -0.437 0.000 0.864 143 N CB 1.603 39.790 38.487 -0.499 0.000 1.481 143 N HN 0.048 nan 8.380 nan 0.000 0.508 144 P HA 0.072 nan 4.420 nan 0.000 0.222 144 P C 0.974 178.015 177.300 -0.431 0.000 1.147 144 P CA 0.835 63.589 63.100 -0.578 0.000 0.790 144 P CB 0.227 31.559 31.700 -0.614 0.000 0.780 145 I N -0.470 119.783 120.570 -0.527 0.000 2.202 145 I HA -0.245 3.925 4.170 0.001 0.000 0.242 145 I C 2.387 178.325 176.117 -0.298 0.000 1.091 145 I CA 1.380 62.424 61.300 -0.428 0.000 1.368 145 I CB -0.393 37.238 38.000 -0.614 0.000 1.058 145 I HN -0.147 nan 8.210 nan 0.000 0.410 146 K N 1.103 121.341 120.400 -0.270 0.000 2.103 146 K HA -0.198 4.122 4.320 0.001 0.000 0.207 146 K C 1.390 177.893 176.600 -0.162 0.000 1.048 146 K CA 1.745 57.932 56.287 -0.168 0.000 0.930 146 K CB -0.212 32.250 32.500 -0.064 0.000 0.716 146 K HN 0.224 nan 8.250 nan 0.000 0.444 147 D N 0.228 120.528 120.400 -0.167 0.000 2.348 147 D HA 0.007 4.647 4.640 0.001 0.000 0.211 147 D C -0.285 175.947 176.300 -0.114 0.000 0.998 147 D CA 0.303 54.227 54.000 -0.125 0.000 0.873 147 D CB 0.035 40.769 40.800 -0.110 0.000 0.925 147 D HN 0.231 nan 8.370 nan 0.000 0.524 148 N N 0.216 118.835 118.700 -0.136 0.000 2.735 148 N HA -0.160 4.581 4.740 0.001 0.000 0.248 148 N C 0.665 176.122 175.510 -0.089 0.000 1.083 148 N CA 1.235 54.219 53.050 -0.110 0.000 0.703 148 N CB -1.992 36.445 38.487 -0.083 0.000 1.005 148 N HN 0.370 nan 8.380 nan 0.000 0.550 149 T N -3.424 111.067 114.554 -0.105 0.000 3.060 149 T HA 0.479 4.830 4.350 0.001 0.000 0.249 149 T C 1.002 175.665 174.700 -0.061 0.000 1.079 149 T CA 0.572 62.630 62.100 -0.069 0.000 1.013 149 T CB 1.246 70.077 68.868 -0.062 0.000 0.975 149 T HN 0.692 nan 8.240 nan 0.000 0.518 150 G N 0.642 109.384 108.800 -0.096 0.000 2.336 150 G HA2 0.378 4.338 3.960 0.001 0.000 0.300 150 G HA3 0.378 4.338 3.960 0.001 0.000 0.300 150 G C -1.785 173.057 174.900 -0.096 0.000 1.375 150 G CA -1.216 43.845 45.100 -0.065 0.000 0.885 150 G HN 0.312 nan 8.290 nan 0.000 0.599 151 I N 2.050 122.594 120.570 -0.043 0.000 2.337 151 I HA 0.261 4.431 4.170 0.001 0.000 0.291 151 I C -1.990 174.138 176.117 0.019 0.000 1.046 151 I CA -1.775 59.504 61.300 -0.035 0.000 1.324 151 I CB 1.752 39.752 38.000 0.001 0.000 1.409 151 I HN 0.100 nan 8.210 nan 0.000 0.494 152 P HA 0.039 nan 4.420 nan 0.000 0.266 152 P C 0.195 177.728 177.300 0.388 0.000 1.195 152 P CA 0.165 63.340 63.100 0.125 0.000 0.768 152 P CB 0.893 32.459 31.700 -0.223 0.000 0.838 153 I N 1.784 122.671 120.570 0.529 0.000 3.673 153 I HA 0.253 4.423 4.170 0.001 0.000 0.281 153 I C 0.718 177.088 176.117 0.422 0.000 1.182 153 I CA 0.796 62.331 61.300 0.392 0.000 1.391 153 I CB -0.325 37.810 38.000 0.226 0.000 1.383 153 I HN 0.263 nan 8.210 nan 0.000 0.456 154 L N -0.606 120.968 121.223 0.584 0.000 2.465 154 L HA 0.515 4.855 4.340 0.001 0.000 0.257 154 L C -0.486 176.768 176.870 0.640 0.000 0.988 154 L CA -0.192 54.945 54.840 0.496 0.000 0.827 154 L CB 2.712 44.952 42.059 0.302 0.000 1.397 154 L HN -0.129 nan 8.230 nan 0.000 0.410 155 T N -0.110 114.728 114.554 0.473 0.000 2.903 155 T HA 0.522 4.873 4.350 0.001 0.000 0.299 155 T C -1.852 172.918 174.700 0.117 0.000 1.093 155 T CA -0.352 61.819 62.100 0.119 0.000 1.002 155 T CB 1.668 70.325 68.868 -0.352 0.000 1.127 155 T HN 0.680 nan 8.240 nan 0.000 0.488 156 C N 3.849 123.006 119.300 -0.238 0.000 2.397 156 C HA 0.625 5.085 4.460 0.001 0.000 0.325 156 C C -0.506 174.147 174.990 -0.561 0.000 1.201 156 C CA -0.787 57.915 59.018 -0.527 0.000 1.377 156 C CB 0.404 27.283 27.740 -1.434 0.000 2.038 156 C HN 0.959 nan 8.230 nan 0.000 0.457 157 D N 3.512 123.399 120.400 -0.855 0.000 2.383 157 D HA 0.289 4.930 4.640 0.001 0.000 0.252 157 D C 0.621 176.495 176.300 -0.710 0.000 1.166 157 D CA -0.085 53.089 54.000 -1.378 0.000 0.879 157 D CB 0.752 40.418 40.800 -1.889 0.000 1.164 157 D HN 0.593 nan 8.370 nan 0.000 0.462 158 I N 0.285 120.468 120.570 -0.644 0.000 4.050 158 I HA 0.375 4.546 4.170 0.001 0.000 0.327 158 I C -0.235 175.728 176.117 -0.257 0.000 1.473 158 I CA -0.981 60.151 61.300 -0.279 0.000 1.124 158 I CB -0.652 37.211 38.000 -0.229 0.000 1.129 158 I HN 0.085 nan 8.210 nan 0.000 0.428 159 W N 2.813 123.664 121.300 -0.747 0.000 2.274 159 W HA 0.091 4.751 4.660 0.000 0.000 0.345 159 W C 1.605 177.574 176.519 -0.916 0.000 1.265 159 W CA 0.365 57.235 57.345 -0.792 0.000 1.293 159 W CB 0.306 29.103 29.460 -1.105 0.000 1.175 159 W HN 0.238 nan 8.180 nan 0.000 0.577 160 E N 0.613 120.437 120.200 -0.627 0.000 2.153 160 E HA -0.264 4.086 4.350 0.001 0.000 0.194 160 E C 2.002 178.088 176.600 -0.857 0.000 0.988 160 E CA 1.498 57.337 56.400 -0.935 0.000 0.811 160 E CB -0.278 29.056 29.700 -0.610 0.000 0.746 160 E HN 0.645 nan 8.360 nan 0.000 0.466 161 H N -0.338 118.449 119.070 -0.471 0.000 2.489 161 H HA 0.105 4.661 4.556 0.000 0.000 0.293 161 H C 1.921 176.917 175.328 -0.553 0.000 1.066 161 H CA 0.874 56.639 56.048 -0.473 0.000 1.305 161 H CB -0.110 29.283 29.762 -0.614 0.000 1.386 161 H HN 0.113 nan 8.280 nan 0.000 0.551 162 A N 1.296 123.701 122.820 -0.691 0.000 2.019 162 A HA -0.171 4.149 4.320 0.001 0.000 0.219 162 A C 1.691 179.159 177.584 -0.193 0.000 1.164 162 A CA 1.539 53.358 52.037 -0.364 0.000 0.644 162 A CB -0.734 18.046 19.000 -0.368 0.000 0.805 162 A HN 0.790 nan 8.150 nan 0.000 0.449 163 Y N -7.437 112.655 120.300 -0.348 0.000 2.515 163 Y HA 0.384 4.935 4.550 0.000 0.000 0.267 163 Y C 1.525 177.427 175.900 0.003 0.000 1.058 163 Y CA -0.516 57.451 58.100 -0.222 0.000 1.231 163 Y CB -0.263 37.798 38.460 -0.666 0.000 1.350 163 Y HN 0.020 nan 8.280 nan 0.000 0.554 164 Y N 1.632 121.751 120.300 -0.302 0.000 2.274 164 Y HA -0.113 4.438 4.550 0.001 0.000 0.290 164 Y C 2.007 177.876 175.900 -0.052 0.000 1.145 164 Y CA 1.890 59.891 58.100 -0.164 0.000 1.203 164 Y CB -0.149 38.149 38.460 -0.269 0.000 0.984 164 Y HN 0.217 nan 8.280 nan 0.000 0.533 165 I N -0.421 120.153 120.570 0.007 0.000 2.315 165 I HA -0.287 3.884 4.170 0.001 0.000 0.248 165 I C 1.491 177.549 176.117 -0.098 0.000 1.117 165 I CA 1.559 62.834 61.300 -0.041 0.000 1.404 165 I CB -0.207 37.779 38.000 -0.024 0.000 1.071 165 I HN 0.169 nan 8.210 nan 0.000 0.419 166 D N -0.822 119.508 120.400 -0.117 0.000 2.301 166 D HA -0.033 4.608 4.640 0.001 0.000 0.206 166 D C 1.207 177.159 176.300 -0.579 0.000 0.979 166 D CA 1.190 54.970 54.000 -0.368 0.000 0.874 166 D CB 0.282 40.795 40.800 -0.478 0.000 0.968 166 D HN 0.367 nan 8.370 nan 0.000 0.510 167 Y N -0.098 120.202 120.300 -0.001 0.000 2.499 167 Y HA 0.219 4.769 4.550 0.001 0.000 0.253 167 Y C 1.110 176.921 175.900 -0.148 0.000 1.105 167 Y CA -0.509 57.584 58.100 -0.011 0.000 1.240 167 Y CB 0.673 39.183 38.460 0.082 0.000 1.289 167 Y HN -0.308 nan 8.280 nan 0.000 0.534 168 R N 0.814 121.125 120.500 -0.315 0.000 3.853 168 R HA -0.317 4.024 4.340 0.001 0.000 0.440 168 R C 1.198 177.146 176.300 -0.586 0.000 0.241 168 R CA 1.719 57.209 56.100 -1.015 0.000 1.395 168 R CB -1.709 28.240 30.300 -0.585 0.000 0.984 168 R HN 0.532 nan 8.270 nan 0.000 0.570 169 N N 2.303 120.888 118.700 -0.191 0.000 2.512 169 N HA -0.110 4.630 4.740 0.001 0.000 0.183 169 N C 0.203 175.789 175.510 0.128 0.000 1.073 169 N CA 0.895 54.053 53.050 0.180 0.000 0.911 169 N CB -0.222 38.358 38.487 0.154 0.000 0.964 169 N HN 0.355 nan 8.380 nan 0.000 0.447 170 D N 1.645 122.082 120.400 0.062 0.000 2.608 170 D HA 0.059 4.699 4.640 0.001 0.000 0.224 170 D C 1.188 177.399 176.300 -0.149 0.000 1.123 170 D CA -0.256 53.745 54.000 0.002 0.000 1.030 170 D CB -0.003 40.832 40.800 0.058 0.000 1.093 170 D HN 0.177 nan 8.370 nan 0.000 0.497 171 R N 1.844 122.167 120.500 -0.294 0.000 2.120 171 R HA -0.149 4.192 4.340 0.001 0.000 0.234 171 R C 1.773 177.852 176.300 -0.369 0.000 1.123 171 R CA 1.243 56.956 56.100 -0.646 0.000 0.975 171 R CB 0.075 30.017 30.300 -0.596 0.000 0.866 171 R HN 0.366 nan 8.270 nan 0.000 0.446 172 A N 0.157 122.843 122.820 -0.223 0.000 1.908 172 A HA -0.165 4.156 4.320 0.001 0.000 0.218 172 A C 2.193 179.671 177.584 -0.178 0.000 1.181 172 A CA 2.030 53.970 52.037 -0.161 0.000 0.627 172 A CB -0.560 18.384 19.000 -0.093 0.000 0.818 172 A HN 0.403 nan 8.150 nan 0.000 0.445 173 S N -1.915 113.664 115.700 -0.203 0.000 2.383 173 S HA -0.119 4.351 4.470 0.001 0.000 0.227 173 S C 1.793 176.034 174.600 -0.598 0.000 1.026 173 S CA 1.283 59.332 58.200 -0.252 0.000 0.981 173 S CB -0.505 62.640 63.200 -0.091 0.000 0.818 173 S HN 0.732 nan 8.310 nan 0.000 0.472 174 Y N 2.509 122.212 120.300 -0.996 0.000 2.145 174 Y HA -0.144 4.407 4.550 0.001 0.000 0.286 174 Y C 2.106 177.767 175.900 -0.398 0.000 1.145 174 Y CA 1.095 58.617 58.100 -0.964 0.000 1.148 174 Y CB -0.738 37.285 38.460 -0.729 0.000 0.981 174 Y HN 0.020 nan 8.280 nan 0.000 0.507 175 V N 1.275 120.878 119.914 -0.519 0.000 2.343 175 V HA -0.317 3.803 4.120 0.001 0.000 0.247 175 V C 2.511 178.516 176.094 -0.148 0.000 1.051 175 V CA 2.370 64.391 62.300 -0.464 0.000 1.036 175 V CB -0.742 30.903 31.823 -0.297 0.000 0.654 175 V HN 0.405 nan 8.190 nan 0.000 0.451 176 K N 0.237 120.613 120.400 -0.040 0.000 2.026 176 K HA -0.169 4.151 4.320 0.001 0.000 0.208 176 K C 2.218 178.893 176.600 0.125 0.000 1.048 176 K CA 1.564 57.944 56.287 0.156 0.000 0.929 176 K CB -0.368 32.166 32.500 0.057 0.000 0.713 176 K HN 0.412 nan 8.250 nan 0.000 0.439 177 A N 0.430 123.242 122.820 -0.014 0.000 1.940 177 A HA -0.204 4.117 4.320 0.001 0.000 0.219 177 A C 1.889 179.430 177.584 -0.072 0.000 1.176 177 A CA 1.499 53.549 52.037 0.022 0.000 0.631 177 A CB -1.085 18.015 19.000 0.167 0.000 0.814 177 A HN 0.744 nan 8.150 nan 0.000 0.446 178 W N -0.562 120.512 121.300 -0.377 0.000 2.374 178 W HA -0.186 4.475 4.660 0.000 0.000 0.288 178 W C 1.664 177.935 176.519 -0.414 0.000 1.218 178 W CA 1.627 58.684 57.345 -0.481 0.000 1.245 178 W CB -0.426 28.562 29.460 -0.786 0.000 1.126 178 W HN 0.469 nan 8.180 nan 0.000 0.545 179 W N 0.715 121.933 121.300 -0.137 0.000 2.421 179 W HA -0.188 4.472 4.660 0.000 0.000 0.270 179 W C 1.996 178.346 176.519 -0.281 0.000 1.233 179 W CA 0.925 58.155 57.345 -0.191 0.000 1.226 179 W CB -0.746 28.747 29.460 0.055 0.000 1.121 179 W HN -0.173 nan 8.180 nan 0.000 0.579 180 N N 0.097 118.689 118.700 -0.179 0.000 2.512 180 N HA -0.013 4.728 4.740 0.001 0.000 0.183 180 N C 1.310 176.606 175.510 -0.356 0.000 1.073 180 N CA 0.967 53.819 53.050 -0.329 0.000 0.911 180 N CB -0.181 37.808 38.487 -0.831 0.000 0.964 180 N HN 0.304 nan 8.380 nan 0.000 0.447 181 L N -0.013 120.920 121.223 -0.482 0.000 2.672 181 L HA 0.210 4.551 4.340 0.001 0.000 0.236 181 L C 0.263 176.731 176.870 -0.670 0.000 1.092 181 L CA -0.019 54.523 54.840 -0.497 0.000 0.887 181 L CB 0.423 42.203 42.059 -0.466 0.000 1.168 181 L HN -0.220 nan 8.230 nan 0.000 0.502 182 V N 1.762 121.108 119.914 -0.946 0.000 2.584 182 V HA -0.185 3.936 4.120 0.001 0.000 0.303 182 V C 0.496 176.066 176.094 -0.873 0.000 1.035 182 V CA 0.566 62.175 62.300 -1.152 0.000 1.172 182 V CB 0.144 31.105 31.823 -1.436 0.000 0.896 182 V HN 0.375 nan 8.190 nan 0.000 0.486 183 N N 3.940 122.266 118.700 -0.622 0.000 2.602 183 N HA 0.174 4.915 4.740 0.001 0.000 0.238 183 N C 0.559 175.948 175.510 -0.202 0.000 1.084 183 N CA -0.512 52.352 53.050 -0.310 0.000 0.952 183 N CB 0.297 38.687 38.487 -0.162 0.000 1.244 183 N HN 0.735 nan 8.380 nan 0.000 0.512 184 W N 1.973 123.243 121.300 -0.048 0.000 2.425 184 W HA -0.028 4.633 4.660 0.001 0.000 0.277 184 W C 1.788 178.217 176.519 -0.150 0.000 1.231 184 W CA -0.351 56.892 57.345 -0.171 0.000 1.248 184 W CB 0.042 29.250 29.460 -0.421 0.000 1.117 184 W HN 0.541 nan 8.180 nan 0.000 0.568 185 N N 0.224 119.052 118.700 0.212 0.000 2.120 185 N HA -0.200 4.540 4.740 0.001 0.000 0.188 185 N C 1.464 177.086 175.510 0.187 0.000 1.024 185 N CA 1.336 54.513 53.050 0.213 0.000 0.852 185 N CB -1.012 37.611 38.487 0.228 0.000 1.003 185 N HN 0.106 nan 8.380 nan 0.000 0.424 186 F N 1.787 121.738 119.950 0.002 0.000 2.146 186 F HA -0.010 4.517 4.527 0.001 0.000 0.298 186 F C 2.195 177.990 175.800 -0.010 0.000 1.096 186 F CA 0.997 58.975 58.000 -0.037 0.000 1.275 186 F CB -0.539 38.384 39.000 -0.127 0.000 1.008 186 F HN 0.019 nan 8.300 nan 0.000 0.480 187 A N 0.437 123.261 122.820 0.008 0.000 1.902 187 A HA -0.221 4.099 4.320 0.001 0.000 0.217 187 A C 2.152 179.727 177.584 -0.015 0.000 1.181 187 A CA 1.927 53.957 52.037 -0.012 0.000 0.623 187 A CB -0.929 18.180 19.000 0.181 0.000 0.818 187 A HN 0.474 nan 8.150 nan 0.000 0.443 188 N N -0.044 118.668 118.700 0.019 0.000 2.084 188 N HA -0.144 4.597 4.740 0.001 0.000 0.190 188 N C 1.669 177.175 175.510 -0.007 0.000 1.030 188 N CA 1.638 54.693 53.050 0.008 0.000 0.849 188 N CB -0.512 37.990 38.487 0.024 0.000 1.012 188 N HN 0.666 nan 8.380 nan 0.000 0.423 189 E N 0.601 120.794 120.200 -0.013 0.000 2.070 189 E HA -0.170 4.181 4.350 0.001 0.000 0.197 189 E C 1.573 178.135 176.600 -0.064 0.000 1.004 189 E CA 1.294 57.681 56.400 -0.021 0.000 0.805 189 E CB -0.242 29.457 29.700 -0.001 0.000 0.744 189 E HN 0.506 nan 8.360 nan 0.000 0.451 190 N N 0.411 119.013 118.700 -0.163 0.000 2.142 190 N HA -0.091 4.649 4.740 0.001 0.000 0.186 190 N C 1.944 177.441 175.510 -0.021 0.000 1.023 190 N CA 0.333 53.312 53.050 -0.118 0.000 0.852 190 N CB 0.004 38.371 38.487 -0.199 0.000 0.998 190 N HN 0.056 nan 8.380 nan 0.000 0.424 191 L N 1.203 122.417 121.223 -0.016 0.000 2.012 191 L HA -0.194 4.146 4.340 0.001 0.000 0.210 191 L C 1.955 178.830 176.870 0.009 0.000 1.073 191 L CA 1.567 56.412 54.840 0.009 0.000 0.748 191 L CB -0.135 41.929 42.059 0.009 0.000 0.891 191 L HN 0.079 nan 8.230 nan 0.000 0.431 192 K N 0.407 120.810 120.400 0.005 0.000 2.032 192 K HA -0.200 4.121 4.320 0.001 0.000 0.209 192 K C 2.016 178.625 176.600 0.015 0.000 1.048 192 K CA 1.597 57.890 56.287 0.011 0.000 0.927 192 K CB -0.211 32.298 32.500 0.014 0.000 0.712 192 K HN 0.230 nan 8.250 nan 0.000 0.441 193 K N -0.355 120.056 120.400 0.018 0.000 2.057 193 K HA -0.057 4.263 4.320 0.001 0.000 0.207 193 K C 2.081 178.696 176.600 0.025 0.000 1.049 193 K CA 1.304 57.606 56.287 0.026 0.000 0.931 193 K CB -0.165 32.358 32.500 0.038 0.000 0.714 193 K HN 0.164 nan 8.250 nan 0.000 0.440 194 A N 1.078 123.912 122.820 0.024 0.000 2.014 194 A HA -0.045 4.275 4.320 0.001 0.000 0.218 194 A C 1.299 178.893 177.584 0.015 0.000 1.163 194 A CA 0.824 52.875 52.037 0.023 0.000 0.652 194 A CB -0.166 18.853 19.000 0.032 0.000 0.808 194 A HN 0.102 nan 8.150 nan 0.000 0.449 195 M N 0.000 119.608 119.600 0.013 0.000 2.572 195 M HA 0.000 4.480 4.480 0.001 0.000 0.227 195 M CA 0.000 55.305 55.300 0.008 0.000 0.988 195 M CB 0.000 32.604 32.600 0.006 0.000 1.302 195 M HN 0.000 nan 8.290 nan 0.000 0.411