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_A 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 LKKAMK 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 0.000 176.113 176.094 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 3.576 124.168 120.570 0.037 0.000 2.634 2 I HA 0.532 4.701 4.170 -0.001 0.000 0.284 2 I C 0.992 177.121 176.117 0.019 0.000 1.124 2 I CA 0.928 62.252 61.300 0.040 0.000 1.417 2 I CB 1.161 39.192 38.000 0.052 0.000 1.396 2 I HN 1.148 nan 8.210 nan 0.000 0.571 3 T N 3.818 118.381 114.554 0.016 0.000 2.930 3 T HA 0.578 4.927 4.350 -0.001 0.000 0.290 3 T C -0.514 174.169 174.700 -0.029 0.000 1.052 3 T CA -0.906 61.187 62.100 -0.012 0.000 1.017 3 T CB 2.025 70.888 68.868 -0.009 0.000 1.137 3 T HN 0.281 nan 8.240 nan 0.000 0.511 4 L N 2.591 123.764 121.223 -0.084 0.000 2.283 4 L HA 0.499 4.839 4.340 -0.001 0.000 0.287 4 L C -2.397 174.435 176.870 -0.063 0.000 1.073 4 L CA -1.798 52.946 54.840 -0.161 0.000 0.822 4 L CB -0.079 41.791 42.059 -0.316 0.000 1.186 4 L HN 0.508 nan 8.230 nan 0.000 0.436 5 P HA 0.103 nan 4.420 nan 0.000 0.268 5 P C -0.853 176.490 177.300 0.071 0.000 1.205 5 P CA -0.154 62.971 63.100 0.041 0.000 0.771 5 P CB 0.362 32.103 31.700 0.068 0.000 0.858 6 K N 1.769 122.174 120.400 0.009 0.000 2.414 6 K HA 0.096 4.415 4.320 -0.001 0.000 0.272 6 K C 0.116 176.585 176.600 -0.219 0.000 0.993 6 K CA -0.562 55.693 56.287 -0.053 0.000 0.964 6 K CB 0.124 32.573 32.500 -0.086 0.000 0.925 6 K HN 0.272 nan 8.250 nan 0.000 0.487 7 L N 3.127 124.048 121.223 -0.503 0.000 2.483 7 L HA -0.042 4.297 4.340 -0.001 0.000 0.276 7 L C 1.226 177.728 176.870 -0.613 0.000 1.213 7 L CA 0.854 55.209 54.840 -0.808 0.000 0.843 7 L CB 0.293 41.653 42.059 -1.166 0.000 1.107 7 L HN 0.556 nan 8.230 nan 0.000 0.487 8 K N 3.171 123.144 120.400 -0.712 0.000 2.458 8 K HA 0.088 4.407 4.320 -0.001 0.000 0.194 8 K C -1.129 175.327 176.600 -0.240 0.000 1.024 8 K CA 0.272 56.333 56.287 -0.378 0.000 1.108 8 K CB 0.002 32.369 32.500 -0.222 0.000 0.846 8 K HN 0.561 nan 8.250 nan 0.000 0.518 9 Y N -3.496 116.693 120.300 -0.185 0.000 2.689 9 Y HA 0.599 5.148 4.550 -0.002 0.000 0.333 9 Y C -0.677 175.110 175.900 -0.189 0.000 1.208 9 Y CA -2.291 55.714 58.100 -0.159 0.000 1.055 9 Y CB 0.367 38.743 38.460 -0.140 0.000 1.304 9 Y HN -0.198 nan 8.280 nan 0.000 0.455 10 A N 1.626 124.500 122.820 0.090 0.000 2.386 10 A HA 0.359 4.679 4.320 -0.001 0.000 0.246 10 A C 0.894 178.495 177.584 0.028 0.000 1.089 10 A CA -0.432 51.608 52.037 0.005 0.000 0.790 10 A CB 0.004 19.005 19.000 0.001 0.000 1.042 10 A HN 1.023 nan 8.150 nan 0.000 0.497 11 L N 0.357 121.559 121.223 -0.036 0.000 2.191 11 L HA -0.151 4.189 4.340 -0.001 0.000 0.212 11 L C 1.852 178.730 176.870 0.012 0.000 1.103 11 L CA 1.556 56.374 54.840 -0.036 0.000 0.769 11 L CB -0.403 41.634 42.059 -0.037 0.000 0.908 11 L HN 0.970 nan 8.230 nan 0.000 0.438 12 N N -0.007 118.698 118.700 0.010 0.000 2.322 12 N HA -0.001 4.738 4.740 -0.001 0.000 0.194 12 N C 1.248 176.752 175.510 -0.010 0.000 1.126 12 N CA 0.724 53.779 53.050 0.008 0.000 0.845 12 N CB 0.114 38.602 38.487 0.001 0.000 0.976 12 N HN 0.104 nan 8.380 nan 0.000 0.475 13 A N 0.426 123.234 122.820 -0.020 0.000 2.066 13 A HA 0.146 4.465 4.320 -0.001 0.000 0.218 13 A C 1.923 179.422 177.584 -0.141 0.000 1.157 13 A CA 0.493 52.480 52.037 -0.082 0.000 0.670 13 A CB -0.361 18.581 19.000 -0.097 0.000 0.804 13 A HN 0.324 nan 8.150 nan 0.000 0.453 14 L N -0.615 120.541 121.223 -0.111 0.000 2.607 14 L HA 0.130 4.469 4.340 -0.001 0.000 0.228 14 L C 1.114 178.002 176.870 0.030 0.000 1.123 14 L CA -0.203 54.602 54.840 -0.058 0.000 0.890 14 L CB -0.129 41.917 42.059 -0.022 0.000 1.103 14 L HN 0.256 nan 8.230 nan 0.000 0.468 15 S N 1.208 116.900 115.700 -0.013 0.000 2.572 15 S HA 0.157 4.626 4.470 -0.001 0.000 0.279 15 S C -1.169 173.317 174.600 -0.191 0.000 1.341 15 S CA -0.963 57.206 58.200 -0.052 0.000 1.043 15 S CB 0.804 63.986 63.200 -0.030 0.000 0.887 15 S HN 0.091 nan 8.310 nan 0.000 0.516 16 P HA 0.111 nan 4.420 nan 0.000 0.255 16 P C 0.614 177.851 177.300 -0.105 0.000 1.248 16 P CA 0.257 63.239 63.100 -0.196 0.000 0.807 16 P CB 0.009 31.605 31.700 -0.174 0.000 1.150 17 H N 0.671 119.827 119.070 0.144 0.000 2.321 17 H HA 0.065 4.620 4.556 -0.001 0.000 0.300 17 H C 1.026 176.574 175.328 0.365 0.000 1.087 17 H CA 0.953 57.143 56.048 0.237 0.000 1.319 17 H CB -0.104 29.740 29.762 0.137 0.000 1.379 17 H HN 0.229 nan 8.280 nan 0.000 0.501 18 I N 1.596 122.395 120.570 0.381 0.000 2.447 18 I HA 0.090 4.259 4.170 -0.001 0.000 0.287 18 I C 0.198 176.457 176.117 0.238 0.000 1.023 18 I CA -0.699 60.839 61.300 0.395 0.000 1.083 18 I CB 2.013 40.304 38.000 0.486 0.000 1.245 18 I HN 0.059 nan 8.210 nan 0.000 0.434 19 S N 3.668 119.485 115.700 0.195 0.000 2.600 19 S HA 0.108 4.577 4.470 -0.001 0.000 0.265 19 S C 1.031 175.718 174.600 0.145 0.000 1.325 19 S CA -0.263 58.010 58.200 0.122 0.000 1.002 19 S CB 1.501 64.750 63.200 0.082 0.000 0.921 19 S HN 0.804 nan 8.310 nan 0.000 0.554 20 E N 0.635 120.894 120.200 0.098 0.000 2.085 20 E HA -0.260 4.089 4.350 -0.001 0.000 0.194 20 E C 1.914 178.595 176.600 0.135 0.000 0.994 20 E CA 1.592 58.046 56.400 0.091 0.000 0.801 20 E CB -0.213 29.518 29.700 0.052 0.000 0.743 20 E HN 0.901 nan 8.360 nan 0.000 0.453 21 E N -0.573 119.722 120.200 0.159 0.000 2.058 21 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 21 E C 1.917 178.740 176.600 0.373 0.000 0.997 21 E CA 1.821 58.371 56.400 0.251 0.000 0.801 21 E CB -0.009 29.829 29.700 0.230 0.000 0.746 21 E HN 0.182 nan 8.360 nan 0.000 0.450 22 T N 1.253 115.996 114.554 0.315 0.000 2.708 22 T HA -0.135 4.214 4.350 -0.001 0.000 0.266 22 T C 1.844 176.830 174.700 0.477 0.000 1.037 22 T CA 1.049 63.383 62.100 0.389 0.000 1.146 22 T CB -0.236 68.847 68.868 0.359 0.000 0.865 22 T HN 0.161 nan 8.240 nan 0.000 0.435 23 L N 1.142 122.587 121.223 0.370 0.000 2.083 23 L HA -0.155 4.184 4.340 -0.001 0.000 0.209 23 L C 2.604 179.615 176.870 0.235 0.000 1.083 23 L CA 1.130 56.137 54.840 0.279 0.000 0.752 23 L CB -0.363 41.748 42.059 0.088 0.000 0.899 23 L HN 0.256 nan 8.230 nan 0.000 0.433 24 N N 0.041 118.854 118.700 0.189 0.000 2.058 24 N HA -0.216 4.524 4.740 -0.001 0.000 0.191 24 N C 1.721 177.256 175.510 0.042 0.000 1.037 24 N CA 1.774 54.861 53.050 0.062 0.000 0.848 24 N CB -0.285 38.173 38.487 -0.048 0.000 1.021 24 N HN 0.187 nan 8.380 nan 0.000 0.422 25 F N -0.106 119.957 119.950 0.187 0.000 2.113 25 F HA -0.038 4.488 4.527 -0.001 0.000 0.297 25 F C 2.592 178.600 175.800 0.346 0.000 1.103 25 F CA 1.393 59.502 58.000 0.182 0.000 1.248 25 F CB -0.622 38.476 39.000 0.163 0.000 0.999 25 F HN 0.297 nan 8.300 nan 0.000 0.475 26 H N -2.325 117.080 119.070 0.558 0.000 2.353 26 H HA -0.234 4.321 4.556 -0.001 0.000 0.300 26 H C 2.064 177.793 175.328 0.669 0.000 1.090 26 H CA 1.618 58.040 56.048 0.624 0.000 1.327 26 H CB 0.013 30.246 29.762 0.785 0.000 1.383 26 H HN 0.309 nan 8.280 nan 0.000 0.508 27 Y N 0.747 121.331 120.300 0.475 0.000 2.205 27 Y HA -0.011 4.538 4.550 -0.001 0.000 0.292 27 Y C 2.055 178.027 175.900 0.120 0.000 1.119 27 Y CA 0.922 59.176 58.100 0.257 0.000 1.117 27 Y CB -0.179 38.147 38.460 -0.223 0.000 1.037 27 Y HN 0.134 nan 8.280 nan 0.000 0.510 28 N N 0.146 118.832 118.700 -0.022 0.000 2.457 28 N HA -0.080 4.660 4.740 -0.001 0.000 0.180 28 N C 1.268 176.667 175.510 -0.186 0.000 1.050 28 N CA 0.865 53.795 53.050 -0.200 0.000 0.906 28 N CB 0.119 38.534 38.487 -0.120 0.000 0.968 28 N HN 0.400 nan 8.380 nan 0.000 0.445 29 K N -0.202 120.130 120.400 -0.112 0.000 2.267 29 K HA 0.147 4.467 4.320 -0.001 0.000 0.213 29 K C 1.716 178.174 176.600 -0.236 0.000 1.060 29 K CA 0.271 56.448 56.287 -0.184 0.000 0.935 29 K CB -0.497 31.894 32.500 -0.182 0.000 1.096 29 K HN 0.190 nan 8.250 nan 0.000 0.468 30 H N 0.508 119.521 119.070 -0.094 0.000 2.276 30 H HA -0.097 4.458 4.556 -0.001 0.000 0.301 30 H C 2.207 177.381 175.328 -0.256 0.000 1.073 30 H CA 1.710 57.591 56.048 -0.279 0.000 1.311 30 H CB -0.232 29.358 29.762 -0.287 0.000 1.379 30 H HN 0.412 nan 8.280 nan 0.000 0.494 31 H N 0.249 119.334 119.070 0.025 0.000 2.357 31 H HA -0.042 4.513 4.556 -0.001 0.000 0.301 31 H C 2.269 177.564 175.328 -0.056 0.000 1.082 31 H CA 0.795 56.871 56.048 0.047 0.000 1.342 31 H CB 0.280 30.183 29.762 0.236 0.000 1.389 31 H HN 0.329 nan 8.280 nan 0.000 0.511 32 A N 0.370 123.103 122.820 -0.146 0.000 1.933 32 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 32 A C 2.587 180.077 177.584 -0.157 0.000 1.175 32 A CA 1.456 53.352 52.037 -0.235 0.000 0.628 32 A CB -1.203 17.623 19.000 -0.289 0.000 0.814 32 A HN 0.609 nan 8.150 nan 0.000 0.444 33 G N -1.606 107.073 108.800 -0.202 0.000 2.422 33 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.218 33 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.218 33 G C 1.413 176.202 174.900 -0.185 0.000 1.146 33 G CA 1.158 46.113 45.100 -0.242 0.000 0.769 33 G HN 0.535 nan 8.290 nan 0.000 0.547 34 Y N 0.631 120.910 120.300 -0.035 0.000 2.224 34 Y HA -0.068 4.481 4.550 -0.001 0.000 0.289 34 Y C 3.011 178.909 175.900 -0.004 0.000 1.146 34 Y CA 0.645 58.739 58.100 -0.010 0.000 1.182 34 Y CB -0.742 37.718 38.460 0.001 0.000 0.983 34 Y HN 0.044 nan 8.280 nan 0.000 0.524 35 V N 0.517 120.507 119.914 0.126 0.000 2.295 35 V HA -0.305 3.814 4.120 -0.001 0.000 0.246 35 V C 1.991 178.097 176.094 0.020 0.000 1.049 35 V CA 2.060 64.391 62.300 0.051 0.000 1.024 35 V CB -0.630 31.179 31.823 -0.024 0.000 0.648 35 V HN 0.440 nan 8.190 nan 0.000 0.447 36 N N 0.416 119.107 118.700 -0.015 0.000 2.120 36 N HA -0.193 4.546 4.740 -0.001 0.000 0.188 36 N C 1.830 177.340 175.510 0.001 0.000 1.024 36 N CA 1.526 54.563 53.050 -0.022 0.000 0.852 36 N CB -0.389 38.067 38.487 -0.051 0.000 1.003 36 N HN 0.406 nan 8.380 nan 0.000 0.424 37 K N 1.021 121.429 120.400 0.012 0.000 2.057 37 K HA 0.000 4.320 4.320 -0.001 0.000 0.206 37 K C 1.871 178.502 176.600 0.052 0.000 1.050 37 K CA 0.501 56.808 56.287 0.033 0.000 0.935 37 K CB -0.538 31.990 32.500 0.046 0.000 0.715 37 K HN 0.058 nan 8.250 nan 0.000 0.439 38 L N 1.116 122.378 121.223 0.065 0.000 2.046 38 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 38 L C 1.537 178.437 176.870 0.050 0.000 1.077 38 L CA 1.772 56.646 54.840 0.057 0.000 0.747 38 L CB -0.814 41.279 42.059 0.056 0.000 0.896 38 L HN 0.248 nan 8.230 nan 0.000 0.432 39 N N -0.796 117.930 118.700 0.043 0.000 2.104 39 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 39 N C 1.732 177.265 175.510 0.039 0.000 1.024 39 N CA 1.960 55.033 53.050 0.039 0.000 0.853 39 N CB -0.632 37.870 38.487 0.025 0.000 1.008 39 N HN 0.417 nan 8.380 nan 0.000 0.424 40 T N 2.058 116.632 114.554 0.033 0.000 2.635 40 T HA -0.071 4.278 4.350 -0.001 0.000 0.267 40 T C 2.107 176.834 174.700 0.046 0.000 1.040 40 T CA 0.900 63.020 62.100 0.033 0.000 1.156 40 T CB -0.299 68.584 68.868 0.026 0.000 0.863 40 T HN 0.167 nan 8.240 nan 0.000 0.430 41 L N 0.745 122.000 121.223 0.054 0.000 2.201 41 L HA 0.078 4.417 4.340 -0.001 0.000 0.212 41 L C 2.318 179.242 176.870 0.089 0.000 1.105 41 L CA 0.979 55.858 54.840 0.066 0.000 0.775 41 L CB -0.514 41.583 42.059 0.063 0.000 0.913 41 L HN 0.420 nan 8.230 nan 0.000 0.440 42 I N -3.330 117.297 120.570 0.094 0.000 3.860 42 I HA 0.056 4.225 4.170 -0.001 0.000 0.319 42 I C 1.138 177.324 176.117 0.115 0.000 1.279 42 I CA -0.214 61.170 61.300 0.141 0.000 1.220 42 I CB -0.136 37.958 38.000 0.157 0.000 1.027 42 I HN -0.029 nan 8.210 nan 0.000 0.428 43 K N 3.130 123.578 120.400 0.079 0.000 2.472 43 K HA -0.089 4.230 4.320 -0.001 0.000 0.280 43 K C -0.240 176.396 176.600 0.058 0.000 1.028 43 K CA 0.863 57.186 56.287 0.059 0.000 1.045 43 K CB 0.114 32.641 32.500 0.044 0.000 0.902 43 K HN 0.395 nan 8.250 nan 0.000 0.478 44 D N 1.354 121.782 120.400 0.047 0.000 3.017 44 D HA -0.147 4.492 4.640 -0.001 0.000 0.220 44 D C -0.292 176.032 176.300 0.039 0.000 1.141 44 D CA 1.539 55.560 54.000 0.036 0.000 0.848 44 D CB -1.701 39.118 40.800 0.033 0.000 1.102 44 D HN 0.764 nan 8.370 nan 0.000 0.427 45 T N -4.051 110.534 114.554 0.053 0.000 2.930 45 T HA 0.610 4.959 4.350 -0.001 0.000 0.290 45 T C -1.880 172.789 174.700 -0.052 0.000 1.052 45 T CA -1.359 60.763 62.100 0.037 0.000 1.017 45 T CB 2.982 71.956 68.868 0.177 0.000 1.137 45 T HN -0.346 nan 8.240 nan 0.000 0.511 46 P HA 0.027 nan 4.420 nan 0.000 0.229 46 P C 0.603 177.693 177.300 -0.350 0.000 1.150 46 P CA 0.723 63.631 63.100 -0.319 0.000 0.765 46 P CB -0.204 31.212 31.700 -0.473 0.000 0.783 47 F N -0.047 119.920 119.950 0.028 0.000 2.754 47 F HA 0.293 4.820 4.527 -0.001 0.000 0.297 47 F C 2.467 178.286 175.800 0.032 0.000 1.122 47 F CA 0.162 58.182 58.000 0.032 0.000 1.400 47 F CB -1.183 37.841 39.000 0.040 0.000 1.117 47 F HN -0.097 nan 8.300 nan 0.000 0.587 48 A N 0.222 123.136 122.820 0.158 0.000 1.986 48 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 48 A C 1.684 179.321 177.584 0.088 0.000 1.171 48 A CA 1.900 54.004 52.037 0.111 0.000 0.640 48 A CB -0.557 18.485 19.000 0.069 0.000 0.811 48 A HN 0.457 nan 8.150 nan 0.000 0.451 49 E N -0.951 119.294 120.200 0.076 0.000 2.651 49 E HA 0.139 4.488 4.350 -0.001 0.000 0.208 49 E C -0.501 176.141 176.600 0.071 0.000 0.997 49 E CA -0.219 56.218 56.400 0.061 0.000 1.020 49 E CB 0.547 30.270 29.700 0.038 0.000 1.052 49 E HN 0.487 nan 8.360 nan 0.000 0.465 50 K N 0.973 121.435 120.400 0.103 0.000 2.123 50 K HA 0.338 4.657 4.320 -0.001 0.000 0.248 50 K C 0.308 176.972 176.600 0.107 0.000 0.969 50 K CA -0.577 55.776 56.287 0.111 0.000 0.882 50 K CB 1.465 34.064 32.500 0.165 0.000 1.080 50 K HN -0.010 nan 8.250 nan 0.000 0.441 51 S N 0.798 116.556 115.700 0.096 0.000 2.584 51 S HA -0.016 4.453 4.470 -0.001 0.000 0.270 51 S C 1.183 175.844 174.600 0.101 0.000 1.346 51 S CA -0.594 57.664 58.200 0.097 0.000 1.018 51 S CB 0.520 63.775 63.200 0.092 0.000 0.899 51 S HN 0.616 nan 8.310 nan 0.000 0.542 52 L N 1.560 122.853 121.223 0.116 0.000 2.013 52 L HA -0.043 4.297 4.340 -0.001 0.000 0.212 52 L C 2.211 179.124 176.870 0.070 0.000 1.073 52 L CA 1.772 56.682 54.840 0.117 0.000 0.753 52 L CB -1.127 41.048 42.059 0.194 0.000 0.890 52 L HN 0.841 nan 8.230 nan 0.000 0.432 53 L N -0.688 120.581 121.223 0.075 0.000 2.093 53 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 53 L C 2.042 178.884 176.870 -0.047 0.000 1.085 53 L CA 1.691 56.494 54.840 -0.062 0.000 0.755 53 L CB -0.869 41.160 42.059 -0.049 0.000 0.904 53 L HN 0.306 nan 8.230 nan 0.000 0.435 54 D N -0.489 119.926 120.400 0.025 0.000 2.144 54 D HA -0.166 4.474 4.640 -0.001 0.000 0.199 54 D C 2.308 178.661 176.300 0.088 0.000 0.984 54 D CA 1.518 55.552 54.000 0.058 0.000 0.834 54 D CB -0.051 40.803 40.800 0.090 0.000 0.955 54 D HN 0.399 nan 8.370 nan 0.000 0.465 55 I N 0.153 120.764 120.570 0.069 0.000 2.226 55 I HA -0.222 3.947 4.170 -0.001 0.000 0.245 55 I C 2.406 178.472 176.117 -0.086 0.000 1.100 55 I CA 0.486 61.768 61.300 -0.030 0.000 1.374 55 I CB -0.182 37.769 38.000 -0.083 0.000 1.057 55 I HN -0.109 nan 8.210 nan 0.000 0.413 56 V N 1.135 121.003 119.914 -0.077 0.000 2.255 56 V HA -0.320 3.799 4.120 -0.001 0.000 0.247 56 V C 2.396 178.538 176.094 0.080 0.000 1.051 56 V CA 2.007 64.265 62.300 -0.070 0.000 1.018 56 V CB -0.663 31.014 31.823 -0.244 0.000 0.641 56 V HN 0.405 nan 8.190 nan 0.000 0.445 57 K N -0.633 119.766 120.400 -0.003 0.000 2.211 57 K HA -0.133 4.187 4.320 -0.001 0.000 0.203 57 K C 1.939 178.566 176.600 0.046 0.000 1.050 57 K CA 1.385 57.673 56.287 0.003 0.000 0.945 57 K CB -0.050 32.433 32.500 -0.028 0.000 0.732 57 K HN 0.553 nan 8.250 nan 0.000 0.451 58 E N 0.040 120.299 120.200 0.099 0.000 2.413 58 E HA 0.005 4.354 4.350 -0.001 0.000 0.203 58 E C 0.212 176.931 176.600 0.199 0.000 0.957 58 E CA -0.128 56.383 56.400 0.185 0.000 0.950 58 E CB 0.806 30.709 29.700 0.338 0.000 0.957 58 E HN 0.159 nan 8.360 nan 0.000 0.497 59 S N 0.078 115.790 115.700 0.019 0.000 2.707 59 S HA 0.581 5.050 4.470 -0.001 0.000 0.276 59 S C 0.201 174.802 174.600 0.002 0.000 1.179 59 S CA -0.493 57.633 58.200 -0.124 0.000 0.992 59 S CB 1.756 64.618 63.200 -0.564 0.000 1.030 59 S HN 0.074 nan 8.310 nan 0.000 0.554 60 S N -0.798 114.909 115.700 0.013 0.000 2.794 60 S HA 0.904 5.373 4.470 -0.001 0.000 0.299 60 S C 0.647 175.295 174.600 0.080 0.000 1.179 60 S CA -0.377 57.823 58.200 -0.000 0.000 0.838 60 S CB 0.362 63.531 63.200 -0.052 0.000 1.206 60 S HN 2.373 nan 8.310 nan 0.000 0.523 61 G N 1.143 109.990 108.800 0.079 0.000 2.564 61 G HA2 0.030 3.989 3.960 -0.001 0.000 0.273 61 G HA3 0.030 3.989 3.960 -0.001 0.000 0.273 61 G C 1.064 176.053 174.900 0.150 0.000 1.242 61 G CA 0.860 46.022 45.100 0.103 0.000 0.951 61 G HN 1.916 nan 8.290 nan 0.000 0.564 62 A N -0.809 122.081 122.820 0.117 0.000 1.972 62 A HA 0.197 4.516 4.320 -0.001 0.000 0.219 62 A C 2.610 180.249 177.584 0.092 0.000 1.169 62 A CA 2.209 54.317 52.037 0.118 0.000 0.635 62 A CB -0.350 18.709 19.000 0.099 0.000 0.810 62 A HN 0.828 nan 8.150 nan 0.000 0.446 63 I N -1.890 118.713 120.570 0.055 0.000 2.202 63 I HA -0.222 3.947 4.170 -0.001 0.000 0.242 63 I C 2.338 178.430 176.117 -0.041 0.000 1.091 63 I CA 1.593 62.877 61.300 -0.026 0.000 1.368 63 I CB -0.341 37.576 38.000 -0.139 0.000 1.058 63 I HN 0.476 nan 8.210 nan 0.000 0.410 64 F N 2.294 122.175 119.950 -0.115 0.000 2.102 64 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 64 F C 2.335 178.116 175.800 -0.032 0.000 1.105 64 F CA 1.763 59.705 58.000 -0.096 0.000 1.239 64 F CB -0.432 38.523 39.000 -0.075 0.000 0.991 64 F HN 0.058 nan 8.300 nan 0.000 0.474 65 N N 1.056 119.801 118.700 0.074 0.000 2.036 65 N HA -0.232 4.508 4.740 -0.001 0.000 0.195 65 N C 1.572 177.007 175.510 -0.124 0.000 1.037 65 N CA 1.750 54.816 53.050 0.026 0.000 0.855 65 N CB -0.869 37.737 38.487 0.198 0.000 1.033 65 N HN 0.440 nan 8.380 nan 0.000 0.423 66 N N 0.723 119.403 118.700 -0.034 0.000 2.171 66 N HA -0.027 4.713 4.740 -0.001 0.000 0.184 66 N C 1.668 177.117 175.510 -0.101 0.000 1.021 66 N CA 1.044 54.097 53.050 0.004 0.000 0.854 66 N CB -0.162 38.401 38.487 0.127 0.000 0.994 66 N HN 0.220 nan 8.380 nan 0.000 0.426 67 A N 1.433 124.164 122.820 -0.148 0.000 1.877 67 A HA 0.019 4.338 4.320 -0.001 0.000 0.216 67 A C 2.409 179.872 177.584 -0.202 0.000 1.186 67 A CA 1.892 53.842 52.037 -0.144 0.000 0.620 67 A CB -0.815 18.078 19.000 -0.177 0.000 0.822 67 A HN 0.314 nan 8.150 nan 0.000 0.443 68 A N -1.362 121.176 122.820 -0.470 0.000 1.933 68 A HA -0.169 4.151 4.320 -0.001 0.000 0.218 68 A C 2.116 179.543 177.584 -0.262 0.000 1.175 68 A CA 1.628 53.378 52.037 -0.479 0.000 0.628 68 A CB -0.454 17.959 19.000 -0.979 0.000 0.814 68 A HN 0.496 nan 8.150 nan 0.000 0.444 69 Q N -0.288 119.314 119.800 -0.330 0.000 2.124 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 2.107 178.033 176.000 -0.124 0.000 0.977 69 Q CA 1.345 56.934 55.803 -0.357 0.000 0.850 69 Q CB -0.405 27.631 28.738 -1.169 0.000 0.901 69 Q HN 0.793 nan 8.270 nan 0.000 0.429 70 I N -1.038 119.508 120.570 -0.040 0.000 2.179 70 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 70 I C 2.216 178.486 176.117 0.255 0.000 1.088 70 I CA 1.235 62.675 61.300 0.234 0.000 1.357 70 I CB -0.386 37.751 38.000 0.229 0.000 1.051 70 I HN 0.249 nan 8.210 nan 0.000 0.409 71 W N 2.319 123.622 121.300 0.005 0.000 2.355 71 W HA -0.212 4.448 4.660 -0.001 0.000 0.309 71 W C 2.443 178.944 176.519 -0.029 0.000 1.206 71 W CA 1.615 58.967 57.345 0.012 0.000 1.284 71 W CB -0.185 29.236 29.460 -0.065 0.000 1.145 71 W HN 0.085 nan 8.180 nan 0.000 0.502 72 N N -0.768 117.968 118.700 0.060 0.000 2.166 72 N HA -0.187 4.552 4.740 -0.001 0.000 0.186 72 N C 1.258 176.443 175.510 -0.542 0.000 1.019 72 N CA 1.893 54.704 53.050 -0.398 0.000 0.856 72 N CB -1.007 36.696 38.487 -1.307 0.000 0.993 72 N HN 0.330 nan 8.380 nan 0.000 0.426 73 H N -0.010 118.810 119.070 -0.417 0.000 2.357 73 H HA 0.047 4.603 4.556 -0.001 0.000 0.301 73 H C 1.927 177.015 175.328 -0.401 0.000 1.082 73 H CA 1.631 57.372 56.048 -0.512 0.000 1.342 73 H CB -0.332 28.818 29.762 -1.020 0.000 1.389 73 H HN 0.127 nan 8.280 nan 0.000 0.511 74 T N 0.193 114.754 114.554 0.012 0.000 2.746 74 T HA -0.160 4.189 4.350 -0.001 0.000 0.267 74 T C 1.699 176.356 174.700 -0.072 0.000 1.039 74 T CA 1.141 63.344 62.100 0.171 0.000 1.142 74 T CB -0.441 68.506 68.868 0.132 0.000 0.866 74 T HN 0.209 nan 8.240 nan 0.000 0.444 75 F N 0.630 120.351 119.950 -0.382 0.000 2.171 75 F HA -0.080 4.447 4.527 -0.001 0.000 0.300 75 F C 2.080 177.826 175.800 -0.089 0.000 1.090 75 F CA 0.833 58.669 58.000 -0.273 0.000 1.293 75 F CB -0.358 38.395 39.000 -0.411 0.000 1.013 75 F HN 0.186 nan 8.300 nan 0.000 0.486 76 Y N -0.791 119.394 120.300 -0.192 0.000 2.163 76 Y HA -0.230 4.320 4.550 -0.001 0.000 0.288 76 Y C 1.936 177.702 175.900 -0.224 0.000 1.136 76 Y CA 1.699 59.654 58.100 -0.242 0.000 1.147 76 Y CB -1.109 37.099 38.460 -0.419 0.000 0.987 76 Y HN 0.136 nan 8.280 nan 0.000 0.509 77 W N 0.662 121.877 121.300 -0.143 0.000 2.358 77 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 77 W C 1.942 178.295 176.519 -0.276 0.000 1.208 77 W CA 0.699 57.916 57.345 -0.214 0.000 1.274 77 W CB -0.290 29.069 29.460 -0.169 0.000 1.138 77 W HN 0.028 nan 8.180 nan 0.000 0.515 78 D N -0.281 119.935 120.400 -0.306 0.000 2.264 78 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 78 D C 1.880 177.631 176.300 -0.914 0.000 0.966 78 D CA 1.109 54.617 54.000 -0.820 0.000 0.864 78 D CB -0.500 39.397 40.800 -1.505 0.000 0.933 78 D HN -0.015 nan 8.370 nan 0.000 0.499 79 S N -0.404 114.983 115.700 -0.521 0.000 2.607 79 S HA 0.102 4.571 4.470 -0.001 0.000 0.224 79 S C 0.928 175.383 174.600 -0.243 0.000 0.969 79 S CA 0.347 58.444 58.200 -0.171 0.000 0.927 79 S CB 0.220 63.447 63.200 0.045 0.000 0.772 79 S HN 0.216 nan 8.310 nan 0.000 0.533 80 M N -0.599 118.859 119.600 -0.238 0.000 2.755 80 M HA 0.660 5.139 4.480 -0.001 0.000 0.298 80 M C 0.019 176.173 176.300 -0.242 0.000 1.251 80 M CA -0.665 54.455 55.300 -0.300 0.000 0.817 80 M CB 2.414 34.852 32.600 -0.269 0.000 1.760 80 M HN 0.148 nan 8.290 nan 0.000 0.473 81 G N 0.538 109.093 108.800 -0.408 0.000 2.325 81 G HA2 0.460 4.419 3.960 -0.001 0.000 0.297 81 G HA3 0.460 4.419 3.960 -0.001 0.000 0.297 81 G C -3.466 171.200 174.900 -0.391 0.000 1.448 81 G CA -0.748 44.057 45.100 -0.492 0.000 0.838 81 G HN 0.356 nan 8.290 nan 0.000 0.579 82 P HA 0.321 nan 4.420 nan 0.000 0.278 82 P C -0.609 176.631 177.300 -0.100 0.000 1.238 82 P CA 0.179 63.170 63.100 -0.182 0.000 0.794 82 P CB 0.754 32.369 31.700 -0.141 0.000 0.955 83 D N -0.815 119.550 120.400 -0.058 0.000 2.708 83 D HA -0.147 4.493 4.640 -0.001 0.000 0.236 83 D C 0.181 176.467 176.300 -0.023 0.000 1.146 83 D CA 0.674 54.659 54.000 -0.026 0.000 0.662 83 D CB -1.682 39.108 40.800 -0.017 0.000 1.059 83 D HN 0.342 nan 8.370 nan 0.000 0.428 84 C N -0.761 118.506 119.300 -0.055 0.000 3.462 84 C HA 0.866 5.326 4.460 -0.001 0.000 0.298 84 C C 1.718 176.686 174.990 -0.037 0.000 3.205 84 C CA 0.538 59.527 59.018 -0.048 0.000 1.845 84 C CB 0.732 28.383 27.740 -0.148 0.000 3.397 84 C HN 0.762 nan 8.230 nan 0.000 0.473 85 G N -0.418 108.324 108.800 -0.096 0.000 2.645 85 G HA2 0.368 4.327 3.960 -0.001 0.000 0.239 85 G HA3 0.368 4.327 3.960 -0.001 0.000 0.239 85 G C 0.448 175.474 174.900 0.210 0.000 1.331 85 G CA 0.104 45.193 45.100 -0.017 0.000 0.890 85 G HN 2.672 nan 8.290 nan 0.000 0.572 86 G N -1.475 107.461 108.800 0.226 0.000 2.598 86 G HA2 0.151 4.110 3.960 -0.001 0.000 0.244 86 G HA3 0.151 4.110 3.960 -0.001 0.000 0.244 86 G C 0.015 175.028 174.900 0.189 0.000 1.302 86 G CA 0.785 46.009 45.100 0.206 0.000 0.903 86 G HN 1.582 nan 8.290 nan 0.000 0.575 87 E N 2.126 122.297 120.200 -0.049 0.000 2.366 87 E HA 0.382 4.731 4.350 -0.001 0.000 0.266 87 E C -1.783 174.333 176.600 -0.808 0.000 1.051 87 E CA -1.220 54.891 56.400 -0.482 0.000 0.884 87 E CB 0.730 30.263 29.700 -0.279 0.000 1.006 87 E HN 0.429 nan 8.360 nan 0.000 0.417 88 P HA 0.049 nan 4.420 nan 0.000 0.272 88 P C -0.367 176.421 177.300 -0.853 0.000 1.230 88 P CA 0.268 62.162 63.100 -2.011 0.000 0.788 88 P CB 0.624 31.037 31.700 -2.144 0.000 0.949 89 H N -1.774 116.952 119.070 -0.574 0.000 2.946 89 H HA 0.574 5.129 4.556 -0.001 0.000 0.365 89 H C 0.391 175.607 175.328 -0.187 0.000 1.197 89 H CA -0.500 55.376 56.048 -0.286 0.000 1.131 89 H CB 1.134 30.797 29.762 -0.166 0.000 1.849 89 H HN 0.797 nan 8.280 nan 0.000 0.555 90 G N 1.316 110.133 108.800 0.028 0.000 2.562 90 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.250 90 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.250 90 G C 0.594 175.452 174.900 -0.071 0.000 1.269 90 G CA 0.707 45.815 45.100 0.015 0.000 0.919 90 G HN 0.697 nan 8.290 nan 0.000 0.574 91 E N -0.822 119.348 120.200 -0.051 0.000 2.110 91 E HA -0.026 4.323 4.350 -0.001 0.000 0.193 91 E C 2.557 179.107 176.600 -0.083 0.000 0.988 91 E CA 1.394 57.763 56.400 -0.051 0.000 0.804 91 E CB -0.099 29.587 29.700 -0.024 0.000 0.745 91 E HN 0.471 nan 8.360 nan 0.000 0.458 92 I N 1.226 121.727 120.570 -0.115 0.000 2.361 92 I HA -0.262 3.908 4.170 -0.001 0.000 0.251 92 I C 2.007 177.983 176.117 -0.235 0.000 1.133 92 I CA 1.461 62.681 61.300 -0.134 0.000 1.413 92 I CB -0.099 37.855 38.000 -0.077 0.000 1.073 92 I HN -0.039 nan 8.210 nan 0.000 0.424 93 K N 0.464 120.676 120.400 -0.313 0.000 2.026 93 K HA -0.229 4.090 4.320 -0.001 0.000 0.208 93 K C 1.995 178.492 176.600 -0.171 0.000 1.048 93 K CA 1.882 57.971 56.287 -0.330 0.000 0.929 93 K CB -0.227 32.081 32.500 -0.320 0.000 0.713 93 K HN 0.424 nan 8.250 nan 0.000 0.439 94 E N 0.327 120.457 120.200 -0.117 0.000 2.077 94 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 94 E C 2.056 178.630 176.600 -0.043 0.000 0.989 94 E CA 1.307 57.668 56.400 -0.064 0.000 0.800 94 E CB 0.025 29.695 29.700 -0.048 0.000 0.746 94 E HN 0.144 nan 8.360 nan 0.000 0.452 95 K N 0.967 121.338 120.400 -0.047 0.000 2.097 95 K HA -0.070 4.249 4.320 -0.001 0.000 0.205 95 K C 1.808 178.418 176.600 0.016 0.000 1.050 95 K CA 0.800 57.075 56.287 -0.019 0.000 0.938 95 K CB -0.065 32.425 32.500 -0.016 0.000 0.718 95 K HN 0.064 nan 8.250 nan 0.000 0.442 96 I N 0.507 121.079 120.570 0.004 0.000 2.252 96 I HA -0.298 3.871 4.170 -0.001 0.000 0.245 96 I C 2.196 178.408 176.117 0.159 0.000 1.102 96 I CA 1.209 62.573 61.300 0.106 0.000 1.385 96 I CB -0.192 37.775 38.000 -0.055 0.000 1.064 96 I HN 0.270 nan 8.210 nan 0.000 0.414 97 Q N 0.502 120.339 119.800 0.061 0.000 2.084 97 Q HA -0.248 4.091 4.340 -0.001 0.000 0.202 97 Q C 2.076 178.109 176.000 0.055 0.000 0.978 97 Q CA 1.635 57.475 55.803 0.062 0.000 0.844 97 Q CB -0.114 28.634 28.738 0.016 0.000 0.898 97 Q HN 0.524 nan 8.270 nan 0.000 0.426 98 E N 0.320 120.536 120.200 0.026 0.000 2.072 98 E HA -0.165 4.185 4.350 -0.001 0.000 0.191 98 E C 1.228 177.813 176.600 -0.025 0.000 0.985 98 E CA 1.212 57.612 56.400 -0.000 0.000 0.801 98 E CB 0.142 29.833 29.700 -0.014 0.000 0.750 98 E HN 0.336 nan 8.360 nan 0.000 0.452 99 D N -1.116 119.256 120.400 -0.047 0.000 2.327 99 D HA 0.013 4.652 4.640 -0.001 0.000 0.205 99 D C 0.823 176.874 176.300 -0.414 0.000 0.989 99 D CA 0.627 54.483 54.000 -0.239 0.000 0.873 99 D CB 0.258 40.860 40.800 -0.330 0.000 0.955 99 D HN 0.142 nan 8.370 nan 0.000 0.515 100 F N -0.840 119.147 119.950 0.062 0.000 2.767 100 F HA 0.323 4.849 4.527 -0.001 0.000 0.323 100 F C 1.926 177.774 175.800 0.079 0.000 1.091 100 F CA 0.166 58.229 58.000 0.104 0.000 1.192 100 F CB 1.079 40.191 39.000 0.187 0.000 1.056 100 F HN 0.026 nan 8.300 nan 0.000 0.571 101 G N 0.699 109.609 108.800 0.183 0.000 2.417 101 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.233 101 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.233 101 G C 0.341 175.312 174.900 0.118 0.000 1.103 101 G CA 0.349 45.521 45.100 0.119 0.000 0.647 101 G HN 0.826 nan 8.290 nan 0.000 0.512 102 S N -1.534 114.266 115.700 0.167 0.000 2.587 102 S HA 0.614 5.083 4.470 -0.001 0.000 0.269 102 S C 0.246 174.965 174.600 0.199 0.000 1.154 102 S CA 0.351 58.636 58.200 0.141 0.000 0.824 102 S CB 0.994 64.245 63.200 0.084 0.000 1.118 102 S HN 1.332 nan 8.310 nan 0.000 0.462 103 F N 2.462 122.417 119.950 0.008 0.000 2.102 103 F HA 0.045 4.572 4.527 -0.001 0.000 0.298 103 F C 1.836 177.624 175.800 -0.021 0.000 1.105 103 F CA 2.022 60.022 58.000 0.001 0.000 1.239 103 F CB -0.944 38.006 39.000 -0.084 0.000 0.991 103 F HN 0.663 nan 8.300 nan 0.000 0.474 104 N N 1.067 119.617 118.700 -0.250 0.000 2.149 104 N HA -0.199 4.541 4.740 -0.001 0.000 0.188 104 N C 1.491 176.828 175.510 -0.288 0.000 1.019 104 N CA 1.428 54.242 53.050 -0.394 0.000 0.857 104 N CB -0.701 37.667 38.487 -0.198 0.000 0.997 104 N HN 0.331 nan 8.380 nan 0.000 0.426 105 N N 0.406 119.048 118.700 -0.097 0.000 2.084 105 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 105 N C 1.580 177.071 175.510 -0.032 0.000 1.030 105 N CA 0.508 53.553 53.050 -0.009 0.000 0.849 105 N CB -0.684 37.876 38.487 0.122 0.000 1.012 105 N HN 0.256 nan 8.380 nan 0.000 0.423 106 F N 2.159 121.975 119.950 -0.224 0.000 2.126 106 F HA -0.106 4.420 4.527 -0.001 0.000 0.299 106 F C 2.178 177.784 175.800 -0.324 0.000 1.096 106 F CA 1.461 59.163 58.000 -0.496 0.000 1.255 106 F CB -0.250 38.351 39.000 -0.666 0.000 0.997 106 F HN -0.089 nan 8.300 nan 0.000 0.479 107 K N 0.336 120.246 120.400 -0.817 0.000 2.057 107 K HA -0.274 4.045 4.320 -0.001 0.000 0.207 107 K C 2.260 178.558 176.600 -0.504 0.000 1.049 107 K CA 1.865 57.511 56.287 -1.068 0.000 0.931 107 K CB -0.362 31.242 32.500 -1.493 0.000 0.714 107 K HN 0.544 nan 8.250 nan 0.000 0.440 108 E N 0.425 120.408 120.200 -0.362 0.000 2.072 108 E HA -0.224 4.125 4.350 -0.001 0.000 0.191 108 E C 1.979 178.526 176.600 -0.088 0.000 0.985 108 E CA 1.311 57.603 56.400 -0.180 0.000 0.801 108 E CB 0.098 29.717 29.700 -0.135 0.000 0.750 108 E HN 0.353 nan 8.360 nan 0.000 0.452 109 Q N -0.477 119.280 119.800 -0.071 0.000 2.079 109 Q HA -0.127 4.212 4.340 -0.001 0.000 0.200 109 Q C 1.981 178.012 176.000 0.050 0.000 0.974 109 Q CA 1.423 57.243 55.803 0.029 0.000 0.840 109 Q CB -0.183 28.637 28.738 0.137 0.000 0.898 109 Q HN 0.348 nan 8.270 nan 0.000 0.430 110 F N 0.894 120.708 119.950 -0.227 0.000 2.102 110 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 110 F C 2.299 178.064 175.800 -0.058 0.000 1.105 110 F CA 1.268 59.168 58.000 -0.166 0.000 1.239 110 F CB 0.109 38.897 39.000 -0.354 0.000 0.991 110 F HN -0.043 nan 8.300 nan 0.000 0.474 111 S N 0.243 115.983 115.700 0.066 0.000 2.370 111 S HA -0.235 4.234 4.470 -0.001 0.000 0.226 111 S C 1.540 176.082 174.600 -0.096 0.000 1.033 111 S CA 1.719 59.913 58.200 -0.010 0.000 1.011 111 S CB -0.770 62.487 63.200 0.094 0.000 0.852 111 S HN 0.512 nan 8.310 nan 0.000 0.457 112 N N 0.887 119.552 118.700 -0.058 0.000 2.120 112 N HA -0.043 4.696 4.740 -0.001 0.000 0.188 112 N C 1.542 177.015 175.510 -0.061 0.000 1.024 112 N CA 1.117 54.140 53.050 -0.046 0.000 0.852 112 N CB -0.134 38.346 38.487 -0.011 0.000 1.003 112 N HN 0.236 nan 8.380 nan 0.000 0.424 113 I N 1.206 121.726 120.570 -0.083 0.000 2.202 113 I HA -0.189 3.980 4.170 -0.001 0.000 0.242 113 I C 2.163 178.182 176.117 -0.163 0.000 1.091 113 I CA 1.104 62.355 61.300 -0.082 0.000 1.368 113 I CB -1.046 36.924 38.000 -0.049 0.000 1.058 113 I HN 0.203 nan 8.210 nan 0.000 0.410 114 L N 0.143 121.161 121.223 -0.342 0.000 2.042 114 L HA -0.275 4.064 4.340 -0.001 0.000 0.210 114 L C 2.739 179.477 176.870 -0.221 0.000 1.076 114 L CA 1.353 55.957 54.840 -0.393 0.000 0.749 114 L CB -0.556 41.140 42.059 -0.605 0.000 0.893 114 L HN 0.305 nan 8.230 nan 0.000 0.432 115 C N -0.518 118.678 119.300 -0.173 0.000 2.464 115 C HA 0.020 4.480 4.460 -0.001 0.000 0.278 115 C C 2.608 177.567 174.990 -0.052 0.000 1.375 115 C CA 0.688 59.636 59.018 -0.116 0.000 1.761 115 C CB -1.295 26.385 27.740 -0.100 0.000 1.944 115 C HN 0.688 nan 8.230 nan 0.000 0.509 116 G N -1.464 107.318 108.800 -0.030 0.000 2.880 116 G HA2 0.002 3.961 3.960 -0.001 0.000 0.209 116 G HA3 0.002 3.961 3.960 -0.001 0.000 0.209 116 G C 0.272 175.198 174.900 0.043 0.000 1.157 116 G CA 0.033 45.139 45.100 0.009 0.000 0.779 116 G HN 0.668 nan 8.290 nan 0.000 0.539 117 H N -0.119 118.916 119.070 -0.057 0.000 2.886 117 H HA 0.315 4.870 4.556 -0.001 0.000 0.329 117 H C -0.965 174.369 175.328 0.010 0.000 1.044 117 H CA -0.738 55.274 56.048 -0.059 0.000 1.456 117 H CB 0.248 29.904 29.762 -0.178 0.000 1.464 117 H HN -0.028 nan 8.280 nan 0.000 0.573 118 F N 5.720 125.305 119.950 -0.607 0.000 2.410 118 F HA 0.452 4.978 4.527 -0.001 0.000 0.349 118 F C 0.790 176.341 175.800 -0.415 0.000 1.117 118 F CA 0.902 58.683 58.000 -0.365 0.000 1.104 118 F CB 0.136 39.011 39.000 -0.208 0.000 1.122 118 F HN 0.945 nan 8.300 nan 0.000 0.483 119 G N 3.203 111.453 108.800 -0.917 0.000 2.615 119 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 119 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 119 G C -0.850 173.792 174.900 -0.429 0.000 1.339 119 G CA -0.578 44.107 45.100 -0.692 0.000 0.884 119 G HN 0.825 nan 8.290 nan 0.000 0.559 120 S N 0.217 115.579 115.700 -0.562 0.000 2.580 120 S HA 0.768 5.237 4.470 -0.001 0.000 0.274 120 S C 0.856 175.085 174.600 -0.618 0.000 1.329 120 S CA 1.072 58.682 58.200 -0.984 0.000 1.036 120 S CB 1.117 63.112 63.200 -2.009 0.000 0.919 120 S HN 2.290 nan 8.310 nan 0.000 0.515 121 G N 0.567 108.941 108.800 -0.709 0.000 2.344 121 G HA2 0.395 4.354 3.960 -0.001 0.000 0.282 121 G HA3 0.395 4.354 3.960 -0.001 0.000 0.282 121 G C -2.619 171.911 174.900 -0.616 0.000 1.281 121 G CA -0.959 43.917 45.100 -0.373 0.000 0.877 121 G HN 0.577 nan 8.290 nan 0.000 0.494 122 W N -0.240 120.854 121.300 -0.344 0.000 2.998 122 W HA 0.629 5.289 4.660 -0.001 0.000 0.335 122 W C 0.319 176.518 176.519 -0.534 0.000 1.110 122 W CA -0.218 56.859 57.345 -0.447 0.000 1.230 122 W CB 2.380 31.612 29.460 -0.380 0.000 1.405 122 W HN 0.915 nan 8.180 nan 0.000 0.493 123 G N 1.239 109.775 108.800 -0.440 0.000 2.377 123 G HA2 0.600 4.559 3.960 -0.001 0.000 0.299 123 G HA3 0.600 4.559 3.960 -0.001 0.000 0.299 123 G C -1.916 172.865 174.900 -0.198 0.000 1.150 123 G CA -0.436 44.465 45.100 -0.330 0.000 0.847 123 G HN 0.455 nan 8.290 nan 0.000 0.501 124 W N 1.086 122.636 121.300 0.417 0.000 2.883 124 W HA 0.506 5.165 4.660 -0.001 0.000 0.335 124 W C -0.705 176.139 176.519 0.542 0.000 1.083 124 W CA -0.948 56.674 57.345 0.462 0.000 1.233 124 W CB 2.109 31.741 29.460 0.286 0.000 1.412 124 W HN 0.413 nan 8.180 nan 0.000 0.490 125 L N 3.488 125.087 121.223 0.626 0.000 2.275 125 L HA 0.868 5.207 4.340 -0.001 0.000 0.288 125 L C -0.301 176.831 176.870 0.437 0.000 1.046 125 L CA -0.432 54.682 54.840 0.456 0.000 0.805 125 L CB 0.388 42.605 42.059 0.263 0.000 1.193 125 L HN 0.517 nan 8.230 nan 0.000 0.426 126 A N 4.701 127.731 122.820 0.351 0.000 2.539 126 A HA 0.665 4.984 4.320 -0.001 0.000 0.296 126 A C -1.693 175.994 177.584 0.171 0.000 1.073 126 A CA -0.667 51.515 52.037 0.241 0.000 0.700 126 A CB 1.319 20.424 19.000 0.175 0.000 1.296 126 A HN 0.695 nan 8.150 nan 0.000 0.405 127 L N 2.681 123.971 121.223 0.112 0.000 2.261 127 L HA 0.306 4.645 4.340 -0.001 0.000 0.289 127 L C 0.725 177.622 176.870 0.044 0.000 1.059 127 L CA -0.045 54.839 54.840 0.072 0.000 0.816 127 L CB -0.084 42.006 42.059 0.052 0.000 1.191 127 L HN 0.891 nan 8.230 nan 0.000 0.431 128 N N 2.273 120.999 118.700 0.043 0.000 2.285 128 N HA -0.006 4.733 4.740 -0.001 0.000 0.262 128 N C 0.064 175.577 175.510 0.007 0.000 1.299 128 N CA -0.233 52.831 53.050 0.023 0.000 0.930 128 N CB 0.295 38.800 38.487 0.031 0.000 1.157 128 N HN 0.675 nan 8.380 nan 0.000 0.532 129 N N -1.448 117.251 118.700 -0.001 0.000 2.449 129 N HA -0.042 4.698 4.740 -0.001 0.000 0.191 129 N C 0.091 175.598 175.510 -0.005 0.000 1.161 129 N CA -0.030 53.016 53.050 -0.007 0.000 0.863 129 N CB -0.108 38.371 38.487 -0.012 0.000 0.980 129 N HN 0.552 nan 8.380 nan 0.000 0.458 130 N N 0.892 119.590 118.700 -0.003 0.000 2.234 130 N HA 0.038 4.777 4.740 -0.001 0.000 0.227 130 N C -0.410 175.096 175.510 -0.007 0.000 1.151 130 N CA -0.028 53.019 53.050 -0.005 0.000 0.865 130 N CB 0.172 38.655 38.487 -0.007 0.000 1.066 130 N HN -0.028 nan 8.380 nan 0.000 0.515 131 N N 0.627 119.326 118.700 -0.003 0.000 2.725 131 N HA -0.173 4.566 4.740 -0.001 0.000 0.249 131 N C -1.509 173.997 175.510 -0.007 0.000 1.103 131 N CA 0.962 54.011 53.050 -0.002 0.000 0.707 131 N CB -0.669 37.816 38.487 -0.004 0.000 1.043 131 N HN 0.274 nan 8.380 nan 0.000 0.553 132 K N 0.128 120.523 120.400 -0.008 0.000 2.345 132 K HA 0.507 4.826 4.320 -0.001 0.000 0.255 132 K C -0.326 176.272 176.600 -0.003 0.000 0.934 132 K CA -0.537 55.734 56.287 -0.028 0.000 0.801 132 K CB 1.172 33.643 32.500 -0.048 0.000 1.137 132 K HN 0.143 nan 8.250 nan 0.000 0.424 133 L N 3.790 125.010 121.223 -0.005 0.000 2.453 133 L HA 0.290 4.629 4.340 -0.001 0.000 0.272 133 L C 0.091 177.019 176.870 0.097 0.000 1.182 133 L CA -0.292 54.605 54.840 0.094 0.000 0.858 133 L CB 0.220 42.396 42.059 0.194 0.000 1.120 133 L HN 0.414 nan 8.230 nan 0.000 0.474 134 V N 1.370 121.441 119.914 0.261 0.000 3.130 134 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 134 V C -0.504 175.900 176.094 0.517 0.000 1.158 134 V CA -0.943 61.567 62.300 0.350 0.000 1.029 134 V CB 2.277 34.221 31.823 0.202 0.000 1.057 134 V HN 0.499 nan 8.190 nan 0.000 0.436 135 I N 2.568 123.477 120.570 0.565 0.000 2.336 135 I HA 0.522 4.691 4.170 -0.001 0.000 0.292 135 I C -0.554 175.819 176.117 0.428 0.000 0.991 135 I CA -0.289 61.364 61.300 0.588 0.000 1.227 135 I CB 1.328 39.702 38.000 0.622 0.000 1.366 135 I HN 0.446 nan 8.210 nan 0.000 0.466 136 L N 6.560 128.057 121.223 0.458 0.000 2.333 136 L HA 0.546 4.886 4.340 -0.001 0.000 0.269 136 L C -0.517 176.600 176.870 0.412 0.000 1.010 136 L CA -0.772 54.288 54.840 0.367 0.000 0.818 136 L CB 1.904 44.131 42.059 0.280 0.000 1.306 136 L HN 0.572 nan 8.230 nan 0.000 0.430 137 Q N 0.484 120.455 119.800 0.285 0.000 2.353 137 Q HA 0.675 5.014 4.340 -0.001 0.000 0.268 137 Q C -1.133 174.990 176.000 0.206 0.000 1.045 137 Q CA -0.785 55.126 55.803 0.180 0.000 0.811 137 Q CB 2.282 31.040 28.738 0.034 0.000 1.305 137 Q HN 0.665 nan 8.270 nan 0.000 0.447 138 T N -0.946 113.752 114.554 0.240 0.000 2.924 138 T HA 0.504 4.853 4.350 -0.001 0.000 0.291 138 T C -0.748 174.023 174.700 0.118 0.000 1.045 138 T CA -0.707 61.564 62.100 0.285 0.000 1.015 138 T CB 1.197 70.337 68.868 0.454 0.000 1.103 138 T HN 0.650 nan 8.240 nan 0.000 0.496 139 H N 1.232 120.483 119.070 0.303 0.000 2.458 139 H HA 0.489 5.044 4.556 -0.001 0.000 0.330 139 H C 0.421 175.933 175.328 0.307 0.000 1.111 139 H CA 0.396 56.618 56.048 0.291 0.000 1.245 139 H CB 0.754 30.656 29.762 0.234 0.000 1.456 139 H HN 0.863 nan 8.280 nan 0.000 0.488 140 D N 1.500 122.093 120.400 0.322 0.000 4.100 140 D HA -0.296 4.343 4.640 -0.001 0.000 0.138 140 D C 1.028 177.835 176.300 0.845 0.000 0.819 140 D CA 1.941 56.200 54.000 0.432 0.000 1.117 140 D CB -1.068 39.934 40.800 0.337 0.000 0.537 140 D HN 0.586 nan 8.370 nan 0.000 0.539 141 A N 1.547 124.750 122.820 0.639 0.000 2.345 141 A HA 0.512 4.831 4.320 -0.001 0.000 0.225 141 A C 1.152 178.932 177.584 0.326 0.000 1.243 141 A CA 1.047 53.351 52.037 0.445 0.000 0.875 141 A CB -0.201 18.911 19.000 0.187 0.000 0.929 141 A HN 0.529 nan 8.150 nan 0.000 0.502 142 G N 0.982 110.055 108.800 0.455 0.000 2.491 142 G HA2 0.372 4.331 3.960 -0.001 0.000 0.238 142 G HA3 0.372 4.331 3.960 -0.001 0.000 0.238 142 G C -0.277 174.757 174.900 0.223 0.000 1.277 142 G CA 0.295 45.623 45.100 0.379 0.000 0.851 142 G HN 0.707 nan 8.290 nan 0.000 0.573 143 N N 0.491 119.208 118.700 0.027 0.000 2.591 143 N HA 0.391 5.130 4.740 -0.001 0.000 0.263 143 N C -2.654 172.556 175.510 -0.499 0.000 1.308 143 N CA -2.047 50.771 53.050 -0.386 0.000 0.837 143 N CB 1.707 39.886 38.487 -0.514 0.000 1.548 143 N HN 0.034 nan 8.380 nan 0.000 0.493 144 P HA 0.016 nan 4.420 nan 0.000 0.219 144 P C 1.062 178.128 177.300 -0.391 0.000 1.146 144 P CA 1.004 63.791 63.100 -0.522 0.000 0.808 144 P CB 0.230 31.576 31.700 -0.591 0.000 0.779 145 I N -0.621 119.661 120.570 -0.479 0.000 2.202 145 I HA -0.253 3.916 4.170 -0.001 0.000 0.242 145 I C 2.388 178.350 176.117 -0.258 0.000 1.091 145 I CA 1.406 62.475 61.300 -0.385 0.000 1.368 145 I CB -0.412 37.256 38.000 -0.553 0.000 1.058 145 I HN -0.134 nan 8.210 nan 0.000 0.410 146 K N 1.228 121.496 120.400 -0.220 0.000 2.097 146 K HA -0.192 4.127 4.320 -0.001 0.000 0.206 146 K C 1.442 177.968 176.600 -0.123 0.000 1.049 146 K CA 1.716 57.937 56.287 -0.110 0.000 0.933 146 K CB -0.252 32.268 32.500 0.034 0.000 0.717 146 K HN 0.212 nan 8.250 nan 0.000 0.442 147 D N 0.534 120.853 120.400 -0.135 0.000 2.347 147 D HA -0.042 4.597 4.640 -0.001 0.000 0.215 147 D C -0.115 176.127 176.300 -0.098 0.000 0.976 147 D CA 0.412 54.349 54.000 -0.106 0.000 0.884 147 D CB -0.066 40.678 40.800 -0.093 0.000 0.915 147 D HN 0.253 nan 8.370 nan 0.000 0.526 148 N N -0.012 118.617 118.700 -0.118 0.000 2.725 148 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 148 N C 0.692 176.154 175.510 -0.080 0.000 1.103 148 N CA 1.254 54.245 53.050 -0.097 0.000 0.707 148 N CB -1.595 36.848 38.487 -0.072 0.000 1.043 148 N HN 0.396 nan 8.380 nan 0.000 0.553 149 T N -3.382 111.115 114.554 -0.095 0.000 3.044 149 T HA 0.459 4.808 4.350 -0.001 0.000 0.250 149 T C 1.001 175.667 174.700 -0.058 0.000 1.081 149 T CA 0.660 62.722 62.100 -0.063 0.000 1.040 149 T CB 1.226 70.062 68.868 -0.054 0.000 0.962 149 T HN 0.595 nan 8.240 nan 0.000 0.506 150 G N 0.549 109.293 108.800 -0.093 0.000 2.321 150 G HA2 0.422 4.382 3.960 -0.001 0.000 0.298 150 G HA3 0.422 4.382 3.960 -0.001 0.000 0.298 150 G C -1.921 172.916 174.900 -0.106 0.000 1.385 150 G CA -1.193 43.866 45.100 -0.068 0.000 0.856 150 G HN 0.308 nan 8.290 nan 0.000 0.584 151 I N 1.847 122.386 120.570 -0.051 0.000 2.304 151 I HA 0.281 4.450 4.170 -0.001 0.000 0.291 151 I C -2.122 174.003 176.117 0.014 0.000 1.018 151 I CA -1.922 59.352 61.300 -0.043 0.000 1.260 151 I CB 1.978 39.978 38.000 0.000 0.000 1.390 151 I HN 0.082 nan 8.210 nan 0.000 0.475 152 P HA -0.002 nan 4.420 nan 0.000 0.264 152 P C 0.222 177.766 177.300 0.406 0.000 1.183 152 P CA 0.275 63.449 63.100 0.124 0.000 0.763 152 P CB 0.765 32.307 31.700 -0.264 0.000 0.807 153 I N 2.359 123.241 120.570 0.520 0.000 3.443 153 I HA 0.240 4.410 4.170 -0.001 0.000 0.277 153 I C 0.815 177.177 176.117 0.407 0.000 1.169 153 I CA 0.862 62.392 61.300 0.383 0.000 1.419 153 I CB -0.462 37.674 38.000 0.226 0.000 1.331 153 I HN 0.263 nan 8.210 nan 0.000 0.458 154 L N -0.716 120.858 121.223 0.585 0.000 2.469 154 L HA 0.510 4.849 4.340 -0.001 0.000 0.256 154 L C -0.484 176.787 176.870 0.668 0.000 1.006 154 L CA -0.221 54.926 54.840 0.512 0.000 0.832 154 L CB 2.693 44.931 42.059 0.300 0.000 1.421 154 L HN -0.142 nan 8.230 nan 0.000 0.410 155 T N -0.075 114.788 114.554 0.515 0.000 2.903 155 T HA 0.498 4.848 4.350 -0.001 0.000 0.299 155 T C -1.797 172.986 174.700 0.138 0.000 1.093 155 T CA -0.338 61.853 62.100 0.151 0.000 1.002 155 T CB 1.611 70.283 68.868 -0.326 0.000 1.127 155 T HN 0.670 nan 8.240 nan 0.000 0.488 156 C N 4.172 123.334 119.300 -0.230 0.000 2.364 156 C HA 0.604 5.064 4.460 -0.001 0.000 0.324 156 C C -0.400 174.251 174.990 -0.565 0.000 1.234 156 C CA -0.808 57.869 59.018 -0.567 0.000 1.417 156 C CB 0.286 27.163 27.740 -1.438 0.000 2.101 156 C HN 0.950 nan 8.230 nan 0.000 0.466 157 D N 3.536 123.454 120.400 -0.803 0.000 2.383 157 D HA 0.269 4.908 4.640 -0.001 0.000 0.252 157 D C 0.608 176.503 176.300 -0.674 0.000 1.166 157 D CA -0.031 53.202 54.000 -1.279 0.000 0.879 157 D CB 0.748 40.456 40.800 -1.821 0.000 1.164 157 D HN 0.613 nan 8.370 nan 0.000 0.462 158 I N 0.315 120.500 120.570 -0.641 0.000 3.947 158 I HA 0.372 4.541 4.170 -0.001 0.000 0.327 158 I C -0.297 175.659 176.117 -0.269 0.000 1.519 158 I CA -0.955 60.171 61.300 -0.289 0.000 1.122 158 I CB -0.553 37.291 38.000 -0.260 0.000 1.146 158 I HN 0.074 nan 8.210 nan 0.000 0.442 159 W N 2.816 123.655 121.300 -0.768 0.000 2.293 159 W HA 0.122 4.781 4.660 -0.001 0.000 0.342 159 W C 1.598 177.581 176.519 -0.893 0.000 1.274 159 W CA 0.320 57.177 57.345 -0.813 0.000 1.290 159 W CB 0.333 29.086 29.460 -1.179 0.000 1.176 159 W HN 0.245 nan 8.180 nan 0.000 0.570 160 E N 0.696 120.539 120.200 -0.596 0.000 2.160 160 E HA -0.297 4.052 4.350 -0.001 0.000 0.195 160 E C 1.974 178.073 176.600 -0.836 0.000 0.991 160 E CA 1.691 57.561 56.400 -0.883 0.000 0.810 160 E CB -0.311 29.054 29.700 -0.559 0.000 0.742 160 E HN 0.672 nan 8.360 nan 0.000 0.466 161 H N -0.463 118.319 119.070 -0.480 0.000 2.489 161 H HA 0.111 4.666 4.556 -0.001 0.000 0.293 161 H C 1.920 176.919 175.328 -0.549 0.000 1.066 161 H CA 0.781 56.548 56.048 -0.468 0.000 1.305 161 H CB -0.058 29.347 29.762 -0.596 0.000 1.386 161 H HN 0.125 nan 8.280 nan 0.000 0.551 162 A N 1.286 123.754 122.820 -0.586 0.000 2.019 162 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 162 A C 1.647 179.101 177.584 -0.217 0.000 1.164 162 A CA 1.390 53.225 52.037 -0.336 0.000 0.644 162 A CB -0.693 18.089 19.000 -0.363 0.000 0.805 162 A HN 0.787 nan 8.150 nan 0.000 0.449 163 Y N -7.298 112.798 120.300 -0.341 0.000 2.515 163 Y HA 0.393 4.942 4.550 -0.001 0.000 0.267 163 Y C 1.531 177.454 175.900 0.039 0.000 1.058 163 Y CA -0.567 57.417 58.100 -0.193 0.000 1.231 163 Y CB -0.272 37.845 38.460 -0.571 0.000 1.350 163 Y HN 0.034 nan 8.280 nan 0.000 0.554 164 Y N 1.676 121.805 120.300 -0.286 0.000 2.274 164 Y HA -0.102 4.447 4.550 -0.001 0.000 0.290 164 Y C 2.001 177.877 175.900 -0.040 0.000 1.145 164 Y CA 1.824 59.834 58.100 -0.149 0.000 1.203 164 Y CB -0.115 38.191 38.460 -0.258 0.000 0.984 164 Y HN 0.199 nan 8.280 nan 0.000 0.533 165 I N -0.429 120.170 120.570 0.049 0.000 2.226 165 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 165 I C 1.525 177.599 176.117 -0.072 0.000 1.100 165 I CA 1.631 62.928 61.300 -0.005 0.000 1.374 165 I CB -0.263 37.744 38.000 0.012 0.000 1.057 165 I HN 0.165 nan 8.210 nan 0.000 0.413 166 D N -0.722 119.620 120.400 -0.097 0.000 2.301 166 D HA -0.040 4.599 4.640 -0.001 0.000 0.206 166 D C 1.288 177.218 176.300 -0.617 0.000 0.979 166 D CA 1.245 55.019 54.000 -0.376 0.000 0.874 166 D CB 0.249 40.755 40.800 -0.490 0.000 0.968 166 D HN 0.386 nan 8.370 nan 0.000 0.510 167 Y N -0.161 120.151 120.300 0.019 0.000 2.499 167 Y HA 0.224 4.773 4.550 -0.001 0.000 0.253 167 Y C 1.103 176.920 175.900 -0.140 0.000 1.105 167 Y CA -0.518 57.583 58.100 0.000 0.000 1.240 167 Y CB 0.666 39.179 38.460 0.088 0.000 1.289 167 Y HN -0.317 nan 8.280 nan 0.000 0.534 168 R N 0.569 120.897 120.500 -0.286 0.000 3.853 168 R HA -0.362 3.977 4.340 -0.001 0.000 0.440 168 R C 1.210 177.113 176.300 -0.662 0.000 0.241 168 R CA 1.890 57.411 56.100 -0.966 0.000 1.395 168 R CB -1.659 28.310 30.300 -0.551 0.000 0.984 168 R HN 0.643 nan 8.270 nan 0.000 0.570 169 N N 1.447 119.966 118.700 -0.300 0.000 2.512 169 N HA -0.090 4.649 4.740 -0.001 0.000 0.183 169 N C 0.326 175.891 175.510 0.091 0.000 1.073 169 N CA 0.985 54.095 53.050 0.100 0.000 0.911 169 N CB -0.048 38.507 38.487 0.113 0.000 0.964 169 N HN 0.352 nan 8.380 nan 0.000 0.447 170 D N 1.026 121.447 120.400 0.035 0.000 2.608 170 D HA 0.049 4.688 4.640 -0.001 0.000 0.224 170 D C 0.900 177.113 176.300 -0.146 0.000 1.123 170 D CA -0.215 53.781 54.000 -0.007 0.000 1.030 170 D CB -0.008 40.823 40.800 0.052 0.000 1.093 170 D HN 0.238 nan 8.370 nan 0.000 0.497 171 R N 2.016 122.332 120.500 -0.307 0.000 2.148 171 R HA -0.125 4.214 4.340 -0.001 0.000 0.227 171 R C 1.709 177.784 176.300 -0.375 0.000 1.103 171 R CA 1.188 56.890 56.100 -0.663 0.000 0.983 171 R CB 0.103 30.012 30.300 -0.651 0.000 0.874 171 R HN 0.371 nan 8.270 nan 0.000 0.451 172 A N 0.113 122.798 122.820 -0.225 0.000 1.933 172 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 172 A C 2.139 179.622 177.584 -0.169 0.000 1.175 172 A CA 1.851 53.791 52.037 -0.161 0.000 0.628 172 A CB -0.401 18.544 19.000 -0.091 0.000 0.814 172 A HN 0.398 nan 8.150 nan 0.000 0.444 173 S N -1.648 113.941 115.700 -0.186 0.000 2.402 173 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 173 S C 1.777 176.041 174.600 -0.561 0.000 1.021 173 S CA 1.208 59.277 58.200 -0.218 0.000 0.974 173 S CB -0.522 62.656 63.200 -0.038 0.000 0.800 173 S HN 0.734 nan 8.310 nan 0.000 0.484 174 Y N 2.723 122.430 120.300 -0.988 0.000 2.145 174 Y HA -0.156 4.393 4.550 -0.001 0.000 0.286 174 Y C 2.109 177.765 175.900 -0.406 0.000 1.145 174 Y CA 1.076 58.586 58.100 -0.983 0.000 1.148 174 Y CB -0.773 37.251 38.460 -0.727 0.000 0.981 174 Y HN 0.028 nan 8.280 nan 0.000 0.507 175 V N 1.045 120.633 119.914 -0.544 0.000 2.295 175 V HA -0.298 3.821 4.120 -0.001 0.000 0.246 175 V C 2.503 178.489 176.094 -0.179 0.000 1.049 175 V CA 2.310 64.314 62.300 -0.493 0.000 1.024 175 V CB -0.723 30.912 31.823 -0.314 0.000 0.648 175 V HN 0.344 nan 8.190 nan 0.000 0.447 176 K N -0.028 120.351 120.400 -0.036 0.000 2.063 176 K HA -0.214 4.105 4.320 -0.001 0.000 0.208 176 K C 2.156 178.843 176.600 0.144 0.000 1.048 176 K CA 1.724 58.107 56.287 0.160 0.000 0.928 176 K CB -0.313 32.227 32.500 0.066 0.000 0.713 176 K HN 0.469 nan 8.250 nan 0.000 0.442 177 A N -0.170 122.649 122.820 -0.000 0.000 1.968 177 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 177 A C 1.776 179.320 177.584 -0.067 0.000 1.169 177 A CA 0.970 53.034 52.037 0.045 0.000 0.638 177 A CB -0.839 18.294 19.000 0.222 0.000 0.812 177 A HN 0.679 nan 8.150 nan 0.000 0.446 178 W N -0.299 120.774 121.300 -0.378 0.000 2.364 178 W HA -0.191 4.468 4.660 -0.001 0.000 0.281 178 W C 1.517 177.785 176.519 -0.418 0.000 1.219 178 W CA 1.580 58.636 57.345 -0.482 0.000 1.220 178 W CB -0.403 28.586 29.460 -0.786 0.000 1.127 178 W HN 0.479 nan 8.180 nan 0.000 0.556 179 W N 0.664 121.886 121.300 -0.131 0.000 2.421 179 W HA -0.171 4.489 4.660 -0.001 0.000 0.270 179 W C 1.969 178.318 176.519 -0.282 0.000 1.233 179 W CA 0.839 58.068 57.345 -0.194 0.000 1.226 179 W CB -0.744 28.730 29.460 0.024 0.000 1.121 179 W HN -0.171 nan 8.180 nan 0.000 0.579 180 N N 0.255 118.838 118.700 -0.195 0.000 2.550 180 N HA -0.013 4.727 4.740 -0.001 0.000 0.186 180 N C 1.274 176.574 175.510 -0.351 0.000 1.110 180 N CA 0.964 53.816 53.050 -0.330 0.000 0.912 180 N CB -0.148 37.849 38.487 -0.817 0.000 0.968 180 N HN 0.318 nan 8.380 nan 0.000 0.448 181 L N -0.075 120.860 121.223 -0.480 0.000 2.672 181 L HA 0.218 4.557 4.340 -0.001 0.000 0.236 181 L C 0.342 176.818 176.870 -0.656 0.000 1.092 181 L CA -0.006 54.536 54.840 -0.495 0.000 0.887 181 L CB 0.423 42.200 42.059 -0.470 0.000 1.168 181 L HN -0.217 nan 8.230 nan 0.000 0.502 182 V N 1.858 121.229 119.914 -0.904 0.000 2.557 182 V HA -0.167 3.952 4.120 -0.001 0.000 0.301 182 V C 0.403 175.991 176.094 -0.844 0.000 1.026 182 V CA 0.547 62.197 62.300 -1.083 0.000 1.137 182 V CB 0.346 31.374 31.823 -1.325 0.000 0.917 182 V HN 0.370 nan 8.190 nan 0.000 0.484 183 N N 3.842 122.163 118.700 -0.633 0.000 2.558 183 N HA 0.188 4.927 4.740 -0.001 0.000 0.233 183 N C 0.492 175.838 175.510 -0.274 0.000 1.038 183 N CA -0.563 52.287 53.050 -0.334 0.000 0.934 183 N CB 0.388 38.773 38.487 -0.170 0.000 1.175 183 N HN 0.727 nan 8.380 nan 0.000 0.512 184 W N 2.318 123.574 121.300 -0.073 0.000 2.519 184 W HA 0.004 4.663 4.660 -0.001 0.000 0.266 184 W C 1.537 177.959 176.519 -0.162 0.000 1.253 184 W CA -0.002 57.233 57.345 -0.183 0.000 1.274 184 W CB 0.004 29.224 29.460 -0.400 0.000 1.114 184 W HN 0.609 nan 8.180 nan 0.000 0.596 185 N N 0.056 118.867 118.700 0.186 0.000 2.120 185 N HA -0.213 4.526 4.740 -0.001 0.000 0.188 185 N C 1.528 177.140 175.510 0.169 0.000 1.024 185 N CA 1.438 54.602 53.050 0.189 0.000 0.852 185 N CB -0.681 37.931 38.487 0.208 0.000 1.003 185 N HN -0.017 nan 8.380 nan 0.000 0.424 186 F N 1.796 121.735 119.950 -0.017 0.000 2.186 186 F HA 0.042 4.569 4.527 -0.001 0.000 0.299 186 F C 2.216 178.000 175.800 -0.027 0.000 1.090 186 F CA 0.808 58.774 58.000 -0.057 0.000 1.307 186 F CB -0.520 38.389 39.000 -0.152 0.000 1.019 186 F HN 0.001 nan 8.300 nan 0.000 0.489 187 A N 0.390 123.193 122.820 -0.028 0.000 1.902 187 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 187 A C 2.146 179.711 177.584 -0.031 0.000 1.181 187 A CA 1.876 53.890 52.037 -0.039 0.000 0.623 187 A CB -0.894 18.204 19.000 0.164 0.000 0.818 187 A HN 0.470 nan 8.150 nan 0.000 0.443 188 N N -0.355 118.348 118.700 0.005 0.000 2.188 188 N HA -0.159 4.580 4.740 -0.001 0.000 0.184 188 N C 1.747 177.250 175.510 -0.011 0.000 1.018 188 N CA 1.448 54.497 53.050 -0.002 0.000 0.858 188 N CB -0.381 38.113 38.487 0.012 0.000 0.989 188 N HN 0.768 nan 8.380 nan 0.000 0.426 189 E N 0.747 120.933 120.200 -0.023 0.000 2.085 189 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 189 E C 1.197 177.759 176.600 -0.063 0.000 0.994 189 E CA 1.022 57.407 56.400 -0.025 0.000 0.801 189 E CB 0.109 29.809 29.700 0.001 0.000 0.743 189 E HN 0.273 nan 8.360 nan 0.000 0.453 190 N N 0.753 119.354 118.700 -0.164 0.000 2.216 190 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 190 N C 1.974 177.478 175.510 -0.011 0.000 1.017 190 N CA 0.551 53.540 53.050 -0.102 0.000 0.861 190 N CB -0.334 38.049 38.487 -0.173 0.000 0.986 190 N HN 0.239 nan 8.380 nan 0.000 0.428 191 L N 1.419 122.636 121.223 -0.011 0.000 2.012 191 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 191 L C 2.446 179.324 176.870 0.012 0.000 1.073 191 L CA 1.446 56.294 54.840 0.012 0.000 0.748 191 L CB -0.218 41.846 42.059 0.008 0.000 0.891 191 L HN 0.187 nan 8.230 nan 0.000 0.431 192 K N 0.047 120.452 120.400 0.009 0.000 2.026 192 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 192 K C 2.135 178.748 176.600 0.020 0.000 1.048 192 K CA 1.367 57.663 56.287 0.015 0.000 0.929 192 K CB 0.026 32.537 32.500 0.018 0.000 0.713 192 K HN 0.212 nan 8.250 nan 0.000 0.439 193 K N -0.045 120.370 120.400 0.025 0.000 2.063 193 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 193 K C 2.089 178.708 176.600 0.032 0.000 1.048 193 K CA 1.324 57.632 56.287 0.035 0.000 0.928 193 K CB -0.132 32.398 32.500 0.050 0.000 0.713 193 K HN 0.229 nan 8.250 nan 0.000 0.442 194 A N 0.755 123.593 122.820 0.031 0.000 1.969 194 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 194 A C 1.895 179.490 177.584 0.019 0.000 1.169 194 A CA 1.130 53.183 52.037 0.027 0.000 0.635 194 A CB -0.132 18.888 19.000 0.034 0.000 0.810 194 A HN 0.155 nan 8.150 nan 0.000 0.445 195 M N 0.092 119.702 119.600 0.017 0.000 2.495 195 M HA 0.087 4.566 4.480 -0.001 0.000 0.237 195 M C 0.774 177.080 176.300 0.011 0.000 1.131 195 M CA 0.399 55.706 55.300 0.012 0.000 1.032 195 M CB -0.483 32.123 32.600 0.010 0.000 1.513 195 M HN 0.538 nan 8.290 nan 0.000 0.488 196 K N 0.000 120.409 120.400 0.014 0.000 2.780 196 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 196 K CA 0.000 56.295 56.287 0.014 0.000 0.838 196 K CB 0.000 32.511 32.500 0.018 0.000 1.064 196 K HN 0.000 nan 8.250 nan 0.000 0.543