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 1oiz_1_A DATA FIRST_RESID 9 DATA SEQUENCE SAGPQLNALP DHSPLLQPGL AALRRRAREA GVPLAPLPLT DSFLLRFLRA DATA SEQUENCE RDFDLDLAWR LLKNYYKWRA ECPEISADLH PRSIIGLLKA GYHGVLRSRD DATA SEQUENCE PTGSKVLIYR IAHWDPKVFT AYDVFRVSLI TSELIVQEVE TQRNGIKAIF DATA SEQUENCE DLEGWQFSHA FQITPSVAKK IAAVLTDSFP LKVRGIHLIN EPVIFHAVFS DATA SEQUENCE MIKPFLTEKI KERIHMHGNN YKQSLLQHFP DILPLEYGGE EFSMEDICQE DATA SEQUENCE WTNFIMKSED YLSSIS 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.596 174.600 -0.006 0.000 1.055 9 S CA 0.000 58.203 58.200 0.005 0.000 1.107 9 S CB 0.000 63.201 63.200 0.001 0.000 0.593 10 A N 2.138 124.952 122.820 -0.010 0.000 1.933 10 A HA 0.325 4.646 4.320 0.002 0.000 0.218 10 A C 2.223 179.775 177.584 -0.052 0.000 1.175 10 A CA 2.041 54.056 52.037 -0.036 0.000 0.628 10 A CB -1.639 17.341 19.000 -0.034 0.000 0.814 10 A HN 1.036 nan 8.150 nan 0.000 0.444 11 G N 0.407 109.207 108.800 0.000 0.000 2.586 11 G HA2 -0.232 3.729 3.960 0.002 0.000 0.218 11 G HA3 -0.232 3.729 3.960 0.002 0.000 0.218 11 G C -0.230 174.687 174.900 0.028 0.000 1.216 11 G CA 1.403 46.532 45.100 0.048 0.000 0.786 11 G HN 0.501 nan 8.290 nan 0.000 0.583 12 P HA -0.104 nan 4.420 nan 0.000 0.218 12 P C 1.745 179.033 177.300 -0.020 0.000 1.148 12 P CA 1.525 64.637 63.100 0.019 0.000 0.822 12 P CB 0.048 31.758 31.700 0.017 0.000 0.784 13 Q N -0.266 119.503 119.800 -0.051 0.000 2.123 13 Q HA -0.090 4.251 4.340 0.002 0.000 0.199 13 Q C 1.950 177.868 176.000 -0.136 0.000 0.966 13 Q CA 1.506 57.263 55.803 -0.077 0.000 0.845 13 Q CB -1.257 27.437 28.738 -0.073 0.000 0.907 13 Q HN 0.183 nan 8.270 nan 0.000 0.439 14 L N 0.312 121.391 121.223 -0.241 0.000 2.046 14 L HA -0.201 4.140 4.340 0.002 0.000 0.208 14 L C 1.948 178.639 176.870 -0.298 0.000 1.077 14 L CA 1.247 55.805 54.840 -0.470 0.000 0.747 14 L CB -0.620 40.786 42.059 -1.088 0.000 0.896 14 L HN 0.237 nan 8.230 nan 0.000 0.432 15 N N 0.462 119.113 118.700 -0.083 0.000 2.137 15 N HA -0.201 4.540 4.740 0.002 0.000 0.190 15 N C 1.714 177.247 175.510 0.038 0.000 1.017 15 N CA 1.623 54.734 53.050 0.102 0.000 0.859 15 N CB -0.378 38.179 38.487 0.116 0.000 1.002 15 N HN 0.350 nan 8.380 nan 0.000 0.428 16 A N 0.272 123.085 122.820 -0.011 0.000 2.168 16 A HA 0.093 4.414 4.320 0.002 0.000 0.215 16 A C 0.889 178.460 177.584 -0.021 0.000 1.152 16 A CA 0.163 52.193 52.037 -0.012 0.000 0.716 16 A CB -0.299 18.688 19.000 -0.021 0.000 0.794 16 A HN 0.172 nan 8.150 nan 0.000 0.465 17 L N 0.926 122.124 121.223 -0.042 0.000 2.436 17 L HA 0.268 4.609 4.340 0.002 0.000 0.265 17 L C -2.016 174.845 176.870 -0.015 0.000 1.168 17 L CA -2.076 52.732 54.840 -0.053 0.000 0.815 17 L CB 0.471 42.472 42.059 -0.095 0.000 1.109 17 L HN 0.079 nan 8.230 nan 0.000 0.462 18 P HA 0.089 nan 4.420 nan 0.000 0.274 18 P C -0.421 176.913 177.300 0.057 0.000 1.237 18 P CA -0.372 62.750 63.100 0.036 0.000 0.793 18 P CB 0.686 32.411 31.700 0.043 0.000 0.977 19 D N -0.261 120.238 120.400 0.165 0.000 2.221 19 D HA -0.178 4.463 4.640 0.002 0.000 0.204 19 D C 1.463 177.872 176.300 0.182 0.000 0.982 19 D CA 1.482 55.581 54.000 0.165 0.000 0.857 19 D CB -0.427 40.467 40.800 0.157 0.000 0.934 19 D HN 0.580 nan 8.370 nan 0.000 0.475 20 H N -1.082 118.013 119.070 0.042 0.000 2.526 20 H HA 0.229 4.785 4.556 0.002 0.000 0.274 20 H C 0.293 175.638 175.328 0.029 0.000 0.999 20 H CA -0.070 56.000 56.048 0.036 0.000 1.157 20 H CB -0.492 29.288 29.762 0.030 0.000 1.407 20 H HN -0.149 nan 8.280 nan 0.000 0.568 21 S N 2.570 118.146 115.700 -0.205 0.000 2.533 21 S HA 0.084 4.555 4.470 0.002 0.000 0.282 21 S C -1.319 173.247 174.600 -0.057 0.000 1.304 21 S CA -1.090 57.008 58.200 -0.171 0.000 1.063 21 S CB 1.093 64.202 63.200 -0.152 0.000 0.881 21 S HN 0.152 nan 8.310 nan 0.000 0.493 22 P HA -0.012 nan 4.420 nan 0.000 0.222 22 P C 1.094 178.386 177.300 -0.015 0.000 1.147 22 P CA 0.828 63.921 63.100 -0.010 0.000 0.790 22 P CB -0.008 31.686 31.700 -0.011 0.000 0.780 23 L N -1.452 119.744 121.223 -0.044 0.000 2.362 23 L HA -0.069 4.272 4.340 0.002 0.000 0.219 23 L C 2.042 178.873 176.870 -0.065 0.000 1.134 23 L CA 0.840 55.643 54.840 -0.063 0.000 0.807 23 L CB -0.673 41.327 42.059 -0.099 0.000 0.927 23 L HN -0.005 nan 8.230 nan 0.000 0.447 24 L N -1.200 120.012 121.223 -0.019 0.000 2.509 24 L HA -0.025 4.316 4.340 0.002 0.000 0.222 24 L C 2.395 179.360 176.870 0.158 0.000 1.123 24 L CA 0.003 54.893 54.840 0.083 0.000 0.856 24 L CB -0.322 41.828 42.059 0.153 0.000 0.985 24 L HN 0.275 nan 8.230 nan 0.000 0.456 25 Q N 0.414 120.267 119.800 0.087 0.000 2.119 25 Q HA -0.115 4.226 4.340 0.002 0.000 0.201 25 Q C -0.214 175.837 176.000 0.084 0.000 0.972 25 Q CA 1.428 57.281 55.803 0.084 0.000 0.847 25 Q CB -1.309 27.461 28.738 0.055 0.000 0.903 25 Q HN 0.414 nan 8.270 nan 0.000 0.433 26 P HA -0.124 nan 4.420 nan 0.000 0.215 26 P C 1.393 178.756 177.300 0.104 0.000 1.157 26 P CA 1.913 65.056 63.100 0.071 0.000 0.868 26 P CB -0.389 31.343 31.700 0.054 0.000 0.788 27 G N -0.402 108.509 108.800 0.184 0.000 2.418 27 G HA2 -0.224 3.737 3.960 0.002 0.000 0.217 27 G HA3 -0.224 3.737 3.960 0.002 0.000 0.217 27 G C 1.530 176.505 174.900 0.126 0.000 1.158 27 G CA 0.580 45.818 45.100 0.231 0.000 0.771 27 G HN 0.205 nan 8.290 nan 0.000 0.545 28 L N 0.703 122.009 121.223 0.139 0.000 2.017 28 L HA -0.060 4.281 4.340 0.002 0.000 0.208 28 L C 3.437 180.341 176.870 0.056 0.000 1.073 28 L CA 1.120 56.012 54.840 0.086 0.000 0.745 28 L CB -0.412 41.710 42.059 0.105 0.000 0.894 28 L HN 0.298 nan 8.230 nan 0.000 0.432 29 A N -0.046 122.806 122.820 0.054 0.000 1.883 29 A HA -0.239 4.082 4.320 0.002 0.000 0.217 29 A C 2.505 180.091 177.584 0.005 0.000 1.186 29 A CA 2.008 54.062 52.037 0.028 0.000 0.624 29 A CB -0.873 18.144 19.000 0.027 0.000 0.822 29 A HN 0.424 nan 8.150 nan 0.000 0.444 30 A N -0.892 121.935 122.820 0.012 0.000 1.933 30 A HA 0.007 4.328 4.320 0.002 0.000 0.218 30 A C 2.141 179.694 177.584 -0.051 0.000 1.175 30 A CA 1.750 53.778 52.037 -0.014 0.000 0.628 30 A CB -0.532 18.475 19.000 0.011 0.000 0.814 30 A HN 0.687 nan 8.150 nan 0.000 0.444 31 L N -0.470 120.738 121.223 -0.026 0.000 2.072 31 L HA 0.023 4.363 4.340 0.002 0.000 0.205 31 L C 2.364 179.194 176.870 -0.067 0.000 1.079 31 L CA 2.047 56.864 54.840 -0.039 0.000 0.752 31 L CB -0.622 41.440 42.059 0.006 0.000 0.906 31 L HN 0.408 nan 8.230 nan 0.000 0.436 32 R N -0.228 120.257 120.500 -0.025 0.000 2.096 32 R HA -0.195 4.146 4.340 0.002 0.000 0.235 32 R C 2.491 178.748 176.300 -0.071 0.000 1.127 32 R CA 1.552 57.642 56.100 -0.015 0.000 0.968 32 R CB -0.189 30.123 30.300 0.021 0.000 0.861 32 R HN 0.543 nan 8.270 nan 0.000 0.440 33 R N 0.017 120.462 120.500 -0.092 0.000 2.092 33 R HA -0.070 4.271 4.340 0.002 0.000 0.231 33 R C 1.866 178.032 176.300 -0.223 0.000 1.119 33 R CA 1.139 57.166 56.100 -0.122 0.000 0.970 33 R CB -0.288 29.957 30.300 -0.092 0.000 0.864 33 R HN 0.094 nan 8.270 nan 0.000 0.440 34 R N 0.770 121.061 120.500 -0.349 0.000 2.073 34 R HA 0.032 4.373 4.340 0.002 0.000 0.229 34 R C 2.450 178.220 176.300 -0.884 0.000 1.120 34 R CA 1.306 56.996 56.100 -0.682 0.000 0.967 34 R CB -0.624 29.098 30.300 -0.964 0.000 0.862 34 R HN 0.387 nan 8.270 nan 0.000 0.436 35 A N 2.311 124.769 122.820 -0.604 0.000 1.865 35 A HA -0.214 4.107 4.320 0.002 0.000 0.217 35 A C 2.290 179.805 177.584 -0.116 0.000 1.191 35 A CA 1.646 53.543 52.037 -0.234 0.000 0.623 35 A CB -0.604 18.441 19.000 0.076 0.000 0.826 35 A HN 0.229 nan 8.150 nan 0.000 0.444 36 R N 0.407 120.841 120.500 -0.110 0.000 2.091 36 R HA -0.213 4.128 4.340 0.002 0.000 0.238 36 R C 2.086 178.339 176.300 -0.078 0.000 1.136 36 R CA 2.176 58.234 56.100 -0.070 0.000 0.959 36 R CB -0.569 29.696 30.300 -0.059 0.000 0.856 36 R HN 0.754 nan 8.270 nan 0.000 0.437 37 E N 0.310 120.433 120.200 -0.129 0.000 2.072 37 E HA -0.136 4.214 4.350 0.002 0.000 0.191 37 E C 1.372 177.935 176.600 -0.061 0.000 0.985 37 E CA 1.322 57.659 56.400 -0.105 0.000 0.801 37 E CB -0.144 29.469 29.700 -0.145 0.000 0.750 37 E HN 0.442 nan 8.360 nan 0.000 0.452 38 A N 0.491 123.277 122.820 -0.057 0.000 2.259 38 A HA 0.285 4.606 4.320 0.002 0.000 0.208 38 A C 1.341 178.980 177.584 0.092 0.000 1.201 38 A CA 0.774 52.863 52.037 0.086 0.000 0.824 38 A CB -0.498 18.691 19.000 0.315 0.000 0.838 38 A HN 0.474 nan 8.150 nan 0.000 0.485 39 G N -0.513 108.306 108.800 0.031 0.000 2.326 39 G HA2 -0.135 3.826 3.960 0.002 0.000 0.286 39 G HA3 -0.135 3.826 3.960 0.002 0.000 0.286 39 G C 0.017 174.909 174.900 -0.012 0.000 1.096 39 G CA 0.124 45.227 45.100 0.006 0.000 1.003 39 G HN 0.689 nan 8.290 nan 0.000 0.503 40 V N 1.325 121.229 119.914 -0.016 0.000 2.637 40 V HA 0.303 4.424 4.120 0.002 0.000 0.296 40 V C -0.669 175.302 176.094 -0.206 0.000 1.046 40 V CA -0.824 61.392 62.300 -0.140 0.000 1.066 40 V CB 0.969 32.762 31.823 -0.051 0.000 0.968 40 V HN 0.451 nan 8.190 nan 0.000 0.483 41 P HA 0.127 nan 4.420 nan 0.000 0.267 41 P C 0.508 177.721 177.300 -0.144 0.000 1.200 41 P CA -0.064 62.908 63.100 -0.213 0.000 0.772 41 P CB 0.521 32.078 31.700 -0.238 0.000 0.855 42 L N 1.036 122.209 121.223 -0.083 0.000 2.446 42 L HA 0.121 4.462 4.340 0.002 0.000 0.219 42 L C 1.076 177.921 176.870 -0.042 0.000 1.116 42 L CA 0.118 54.926 54.840 -0.053 0.000 0.844 42 L CB -0.386 41.651 42.059 -0.037 0.000 0.970 42 L HN 0.403 nan 8.230 nan 0.000 0.457 43 A N 0.986 123.782 122.820 -0.040 0.000 2.561 43 A HA 0.110 4.431 4.320 0.002 0.000 0.251 43 A C -1.640 175.940 177.584 -0.008 0.000 1.062 43 A CA -0.922 51.103 52.037 -0.019 0.000 0.761 43 A CB -0.778 18.214 19.000 -0.013 0.000 0.986 43 A HN 0.093 nan 8.150 nan 0.000 0.510 44 P HA -0.062 nan 4.420 nan 0.000 0.029 44 P C -0.906 176.381 177.300 -0.023 0.000 0.582 44 P CA 1.064 64.155 63.100 -0.015 0.000 1.014 44 P CB -0.477 31.218 31.700 -0.010 0.000 1.832 45 L N 2.563 123.756 121.223 -0.049 0.000 2.595 45 L HA 0.366 4.707 4.340 0.002 0.000 0.259 45 L C -2.416 174.327 176.870 -0.211 0.000 1.033 45 L CA -2.076 52.679 54.840 -0.141 0.000 0.901 45 L CB 1.628 43.643 42.059 -0.073 0.000 1.151 45 L HN -0.129 nan 8.230 nan 0.000 0.453 46 P HA 0.300 nan 4.420 nan 0.000 0.276 46 P C -0.072 177.132 177.300 -0.160 0.000 1.230 46 P CA -0.221 62.810 63.100 -0.115 0.000 0.776 46 P CB 0.632 32.311 31.700 -0.035 0.000 0.888 47 L N 2.710 123.913 121.223 -0.033 0.000 2.416 47 L HA 0.104 4.445 4.340 0.002 0.000 0.243 47 L C 1.087 178.047 176.870 0.150 0.000 1.373 47 L CA -0.293 54.615 54.840 0.113 0.000 1.227 47 L CB -1.473 40.666 42.059 0.133 0.000 1.428 47 L HN 0.472 nan 8.230 nan 0.000 0.425 48 T N -4.766 109.891 114.554 0.171 0.000 2.813 48 T HA 0.075 4.426 4.350 0.002 0.000 0.297 48 T C 0.920 175.743 174.700 0.205 0.000 1.036 48 T CA -0.747 61.453 62.100 0.167 0.000 1.044 48 T CB 1.539 70.504 68.868 0.161 0.000 0.993 48 T HN 0.201 nan 8.240 nan 0.000 0.535 49 D N 0.737 121.229 120.400 0.153 0.000 2.104 49 D HA -0.084 4.557 4.640 0.002 0.000 0.194 49 D C 2.416 178.809 176.300 0.154 0.000 0.994 49 D CA 1.542 55.628 54.000 0.142 0.000 0.830 49 D CB -0.569 40.303 40.800 0.120 0.000 0.959 49 D HN 0.570 nan 8.370 nan 0.000 0.452 50 S N -0.283 115.513 115.700 0.159 0.000 2.368 50 S HA -0.142 4.329 4.470 0.002 0.000 0.225 50 S C 1.700 176.400 174.600 0.168 0.000 1.030 50 S CA 0.518 58.804 58.200 0.144 0.000 0.999 50 S CB -0.371 62.907 63.200 0.130 0.000 0.844 50 S HN 0.291 nan 8.310 nan 0.000 0.459 51 F N 2.346 122.353 119.950 0.096 0.000 2.075 51 F HA -0.078 4.450 4.527 0.002 0.000 0.297 51 F C 1.845 177.746 175.800 0.168 0.000 1.113 51 F CA 1.370 59.443 58.000 0.122 0.000 1.218 51 F CB -0.448 38.643 39.000 0.152 0.000 0.984 51 F HN 0.083 nan 8.300 nan 0.000 0.472 52 L N -0.150 121.184 121.223 0.186 0.000 2.083 52 L HA -0.232 4.109 4.340 0.002 0.000 0.209 52 L C 2.484 179.356 176.870 0.004 0.000 1.083 52 L CA 1.025 55.920 54.840 0.092 0.000 0.752 52 L CB -0.765 41.378 42.059 0.141 0.000 0.899 52 L HN 0.249 nan 8.230 nan 0.000 0.433 53 L N -0.527 120.691 121.223 -0.009 0.000 2.187 53 L HA -0.214 4.127 4.340 0.002 0.000 0.213 53 L C 2.769 179.541 176.870 -0.163 0.000 1.100 53 L CA 1.090 55.893 54.840 -0.061 0.000 0.765 53 L CB -0.440 41.645 42.059 0.044 0.000 0.904 53 L HN 0.242 nan 8.230 nan 0.000 0.437 54 R N -0.715 119.635 120.500 -0.251 0.000 2.105 54 R HA -0.173 4.168 4.340 0.002 0.000 0.239 54 R C 2.170 178.103 176.300 -0.611 0.000 1.135 54 R CA 1.569 57.388 56.100 -0.468 0.000 0.967 54 R CB -0.428 29.431 30.300 -0.734 0.000 0.861 54 R HN 0.228 nan 8.270 nan 0.000 0.442 55 F N 0.539 120.224 119.950 -0.441 0.000 2.187 55 F HA -0.045 4.483 4.527 0.001 0.000 0.295 55 F C 2.174 177.776 175.800 -0.331 0.000 1.091 55 F CA 0.848 58.613 58.000 -0.392 0.000 1.308 55 F CB -0.406 38.354 39.000 -0.401 0.000 1.030 55 F HN -0.113 nan 8.300 nan 0.000 0.487 56 L N -0.270 120.798 121.223 -0.259 0.000 2.012 56 L HA -0.218 4.122 4.340 0.002 0.000 0.210 56 L C 2.617 179.190 176.870 -0.496 0.000 1.073 56 L CA 1.472 55.944 54.840 -0.613 0.000 0.748 56 L CB -0.581 40.739 42.059 -1.232 0.000 0.891 56 L HN 0.040 nan 8.230 nan 0.000 0.431 57 R N -0.274 120.051 120.500 -0.291 0.000 2.092 57 R HA -0.094 4.247 4.340 0.002 0.000 0.231 57 R C 2.390 178.655 176.300 -0.058 0.000 1.119 57 R CA 1.190 57.264 56.100 -0.044 0.000 0.970 57 R CB -0.468 29.835 30.300 0.006 0.000 0.864 57 R HN 0.354 nan 8.270 nan 0.000 0.440 58 A N 1.000 123.734 122.820 -0.145 0.000 2.024 58 A HA -0.123 4.198 4.320 0.002 0.000 0.220 58 A C 1.524 179.075 177.584 -0.054 0.000 1.164 58 A CA 1.269 53.235 52.037 -0.119 0.000 0.643 58 A CB -0.008 18.864 19.000 -0.213 0.000 0.806 58 A HN 0.083 nan 8.150 nan 0.000 0.451 59 R N -0.187 120.284 120.500 -0.050 0.000 2.652 59 R HA 0.136 4.477 4.340 0.002 0.000 0.372 59 R C -0.918 175.405 176.300 0.039 0.000 1.104 59 R CA -0.050 56.048 56.100 -0.004 0.000 1.072 59 R CB -0.380 29.919 30.300 -0.002 0.000 1.367 59 R HN 0.381 nan 8.270 nan 0.000 0.577 60 D N 0.721 121.168 120.400 0.078 0.000 2.686 60 D HA -0.227 4.414 4.640 0.002 0.000 0.235 60 D C -0.232 176.246 176.300 0.297 0.000 1.160 60 D CA 0.745 54.857 54.000 0.186 0.000 0.645 60 D CB -1.405 39.466 40.800 0.119 0.000 1.039 60 D HN 0.273 nan 8.370 nan 0.000 0.423 61 F N -1.800 118.162 119.950 0.021 0.000 3.048 61 F HA -0.288 4.240 4.527 0.001 0.000 0.287 61 F C 0.989 176.810 175.800 0.036 0.000 0.796 61 F CA 0.934 58.951 58.000 0.029 0.000 1.111 61 F CB -1.037 37.975 39.000 0.020 0.000 1.320 61 F HN 0.191 nan 8.300 nan 0.000 0.430 62 D N 1.637 122.114 120.400 0.128 0.000 2.344 62 D HA 0.061 4.702 4.640 0.002 0.000 0.253 62 D C 1.240 177.585 176.300 0.075 0.000 1.255 62 D CA -0.113 53.944 54.000 0.095 0.000 0.894 62 D CB 0.685 41.530 40.800 0.076 0.000 1.067 62 D HN 0.072 nan 8.370 nan 0.000 0.492 63 L N 3.918 125.192 121.223 0.085 0.000 2.046 63 L HA -0.160 4.181 4.340 0.002 0.000 0.208 63 L C 1.597 178.546 176.870 0.131 0.000 1.077 63 L CA 1.481 56.371 54.840 0.084 0.000 0.747 63 L CB -0.629 41.473 42.059 0.071 0.000 0.896 63 L HN 0.442 nan 8.230 nan 0.000 0.432 64 D N -0.427 120.049 120.400 0.127 0.000 2.117 64 D HA -0.158 4.482 4.640 0.002 0.000 0.197 64 D C 2.412 178.806 176.300 0.157 0.000 0.987 64 D CA 0.955 55.057 54.000 0.169 0.000 0.829 64 D CB -0.038 40.836 40.800 0.124 0.000 0.961 64 D HN 0.258 nan 8.370 nan 0.000 0.460 65 L N 0.416 121.699 121.223 0.101 0.000 2.072 65 L HA -0.042 4.299 4.340 0.002 0.000 0.205 65 L C 2.519 179.426 176.870 0.062 0.000 1.079 65 L CA 0.907 55.786 54.840 0.066 0.000 0.752 65 L CB -0.423 41.666 42.059 0.050 0.000 0.906 65 L HN -0.040 nan 8.230 nan 0.000 0.436 66 A N -0.038 122.826 122.820 0.072 0.000 1.908 66 A HA -0.285 4.036 4.320 0.002 0.000 0.218 66 A C 2.186 179.845 177.584 0.126 0.000 1.181 66 A CA 1.684 53.766 52.037 0.074 0.000 0.627 66 A CB -1.101 17.907 19.000 0.013 0.000 0.818 66 A HN 0.722 nan 8.150 nan 0.000 0.445 67 W N 0.651 121.935 121.300 -0.027 0.000 2.355 67 W HA -0.198 4.463 4.660 0.001 0.000 0.309 67 W C 2.339 178.857 176.519 -0.001 0.000 1.206 67 W CA 1.634 58.962 57.345 -0.029 0.000 1.284 67 W CB -0.248 29.206 29.460 -0.011 0.000 1.145 67 W HN 0.392 nan 8.180 nan 0.000 0.502 68 R N 0.672 121.036 120.500 -0.227 0.000 2.091 68 R HA -0.245 4.095 4.340 0.002 0.000 0.238 68 R C 2.497 178.664 176.300 -0.223 0.000 1.136 68 R CA 1.975 57.891 56.100 -0.306 0.000 0.959 68 R CB -0.863 29.377 30.300 -0.100 0.000 0.856 68 R HN 0.276 nan 8.270 nan 0.000 0.437 69 L N 0.942 122.112 121.223 -0.088 0.000 2.017 69 L HA -0.150 4.191 4.340 0.002 0.000 0.208 69 L C 2.107 178.968 176.870 -0.014 0.000 1.073 69 L CA 1.559 56.402 54.840 0.005 0.000 0.745 69 L CB -0.708 41.401 42.059 0.084 0.000 0.894 69 L HN 0.302 nan 8.230 nan 0.000 0.432 70 L N -0.160 120.944 121.223 -0.199 0.000 2.012 70 L HA -0.215 4.126 4.340 0.002 0.000 0.210 70 L C 2.572 179.260 176.870 -0.304 0.000 1.073 70 L CA 2.259 56.766 54.840 -0.555 0.000 0.748 70 L CB -0.877 40.828 42.059 -0.590 0.000 0.891 70 L HN 0.372 nan 8.230 nan 0.000 0.431 71 K N -0.183 119.926 120.400 -0.485 0.000 2.026 71 K HA -0.171 4.150 4.320 0.002 0.000 0.208 71 K C 1.896 178.452 176.600 -0.072 0.000 1.048 71 K CA 1.827 57.893 56.287 -0.367 0.000 0.929 71 K CB -0.360 31.694 32.500 -0.744 0.000 0.713 71 K HN 0.352 nan 8.250 nan 0.000 0.439 72 N N -0.420 118.239 118.700 -0.069 0.000 2.223 72 N HA -0.174 4.567 4.740 0.002 0.000 0.185 72 N C 1.523 177.134 175.510 0.169 0.000 1.016 72 N CA 1.196 54.281 53.050 0.058 0.000 0.863 72 N CB -0.420 38.099 38.487 0.053 0.000 0.983 72 N HN 0.350 nan 8.380 nan 0.000 0.429 73 Y N 0.461 120.759 120.300 -0.004 0.000 2.145 73 Y HA -0.258 4.292 4.550 0.001 0.000 0.286 73 Y C 1.818 177.750 175.900 0.053 0.000 1.145 73 Y CA 1.564 59.666 58.100 0.005 0.000 1.148 73 Y CB -0.485 37.934 38.460 -0.068 0.000 0.981 73 Y HN -0.034 nan 8.280 nan 0.000 0.507 74 Y N 0.761 121.169 120.300 0.180 0.000 2.145 74 Y HA -0.199 4.352 4.550 0.001 0.000 0.286 74 Y C 2.676 178.601 175.900 0.042 0.000 1.145 74 Y CA 1.789 59.934 58.100 0.075 0.000 1.148 74 Y CB -0.831 37.682 38.460 0.090 0.000 0.981 74 Y HN 0.078 nan 8.280 nan 0.000 0.507 75 K N -0.752 119.771 120.400 0.206 0.000 2.009 75 K HA -0.285 4.036 4.320 0.002 0.000 0.210 75 K C 2.144 178.815 176.600 0.119 0.000 1.049 75 K CA 2.045 58.407 56.287 0.125 0.000 0.929 75 K CB -0.719 31.840 32.500 0.098 0.000 0.714 75 K HN 0.410 nan 8.250 nan 0.000 0.440 76 W N 1.652 122.940 121.300 -0.020 0.000 2.318 76 W HA -0.221 4.440 4.660 0.001 0.000 0.313 76 W C 2.134 178.602 176.519 -0.084 0.000 1.221 76 W CA 2.013 59.331 57.345 -0.044 0.000 1.266 76 W CB -0.090 29.358 29.460 -0.019 0.000 1.150 76 W HN 0.056 nan 8.180 nan 0.000 0.496 77 R N -0.257 120.386 120.500 0.238 0.000 2.091 77 R HA -0.178 4.163 4.340 0.002 0.000 0.238 77 R C 2.364 178.621 176.300 -0.072 0.000 1.136 77 R CA 1.727 57.869 56.100 0.070 0.000 0.959 77 R CB -0.943 29.380 30.300 0.038 0.000 0.856 77 R HN 0.269 nan 8.270 nan 0.000 0.437 78 A N 0.939 123.739 122.820 -0.034 0.000 1.968 78 A HA -0.140 4.181 4.320 0.002 0.000 0.217 78 A C 1.719 179.219 177.584 -0.139 0.000 1.169 78 A CA 1.156 53.157 52.037 -0.060 0.000 0.638 78 A CB -0.154 18.838 19.000 -0.012 0.000 0.812 78 A HN 0.299 nan 8.150 nan 0.000 0.446 79 E N -1.436 118.642 120.200 -0.203 0.000 2.371 79 E HA -0.013 4.338 4.350 0.002 0.000 0.194 79 E C -0.205 176.156 176.600 -0.399 0.000 1.012 79 E CA 0.292 56.536 56.400 -0.261 0.000 0.860 79 E CB -0.028 29.531 29.700 -0.235 0.000 0.811 79 E HN 0.552 nan 8.360 nan 0.000 0.502 80 C N 1.896 120.864 119.300 -0.553 0.000 2.987 80 C HA 0.222 4.683 4.460 0.002 0.000 0.262 80 C C -1.387 173.348 174.990 -0.424 0.000 1.531 80 C CA -1.252 57.377 59.018 -0.650 0.000 1.571 80 C CB -0.123 26.840 27.740 -1.295 0.000 2.381 80 C HN 0.280 nan 8.230 nan 0.000 0.519 81 P HA -0.178 nan 4.420 nan 0.000 0.218 81 P C 1.468 178.666 177.300 -0.171 0.000 1.149 81 P CA 1.712 64.700 63.100 -0.187 0.000 0.817 81 P CB 0.190 31.799 31.700 -0.152 0.000 0.785 82 E N 0.173 120.230 120.200 -0.240 0.000 2.338 82 E HA -0.089 4.262 4.350 0.002 0.000 0.197 82 E C 2.026 178.565 176.600 -0.102 0.000 1.007 82 E CA 0.828 57.098 56.400 -0.217 0.000 0.849 82 E CB -0.885 28.557 29.700 -0.430 0.000 0.774 82 E HN 0.356 nan 8.360 nan 0.000 0.506 83 I N 1.428 121.928 120.570 -0.116 0.000 2.556 83 I HA -0.110 4.061 4.170 0.002 0.000 0.251 83 I C 2.446 178.586 176.117 0.037 0.000 1.105 83 I CA 1.205 62.503 61.300 -0.002 0.000 1.436 83 I CB -0.081 37.871 38.000 -0.079 0.000 1.139 83 I HN 0.085 nan 8.210 nan 0.000 0.438 84 S N 0.838 116.527 115.700 -0.020 0.000 2.535 84 S HA 0.259 4.730 4.470 0.002 0.000 0.214 84 S C 1.892 176.511 174.600 0.033 0.000 0.980 84 S CA 0.291 58.526 58.200 0.058 0.000 0.907 84 S CB 0.260 63.506 63.200 0.076 0.000 0.790 84 S HN 0.265 nan 8.310 nan 0.000 0.510 85 A N 0.972 123.789 122.820 -0.006 0.000 2.066 85 A HA 0.158 4.479 4.320 0.002 0.000 0.218 85 A C 0.792 178.386 177.584 0.016 0.000 1.157 85 A CA 1.024 53.057 52.037 -0.007 0.000 0.670 85 A CB -0.166 18.814 19.000 -0.034 0.000 0.804 85 A HN 0.526 nan 8.150 nan 0.000 0.453 86 D N -1.107 119.315 120.400 0.036 0.000 2.616 86 D HA 0.380 5.021 4.640 0.002 0.000 0.238 86 D C -0.031 176.320 176.300 0.086 0.000 1.354 86 D CA -0.365 53.669 54.000 0.056 0.000 0.970 86 D CB 0.960 41.791 40.800 0.051 0.000 1.369 86 D HN 0.054 nan 8.370 nan 0.000 0.585 87 L N 2.490 123.765 121.223 0.087 0.000 2.607 87 L HA 0.118 4.459 4.340 0.002 0.000 0.228 87 L C 1.126 178.048 176.870 0.087 0.000 1.123 87 L CA -0.243 54.651 54.840 0.089 0.000 0.890 87 L CB -0.094 42.006 42.059 0.068 0.000 1.103 87 L HN 0.427 nan 8.230 nan 0.000 0.468 88 H N 3.570 122.652 119.070 0.020 0.000 3.004 88 H HA 0.025 4.582 4.556 0.001 0.000 0.316 88 H C -1.543 173.803 175.328 0.030 0.000 1.014 88 H CA -1.082 54.975 56.048 0.015 0.000 1.454 88 H CB 1.550 31.318 29.762 0.011 0.000 1.472 88 H HN -0.017 nan 8.280 nan 0.000 0.571 89 P HA -0.126 nan 4.420 nan 0.000 0.234 89 P C 1.165 178.548 177.300 0.138 0.000 1.167 89 P CA 0.606 63.709 63.100 0.006 0.000 0.763 89 P CB -0.119 31.517 31.700 -0.107 0.000 0.835 90 R N 0.983 121.699 120.500 0.361 0.000 2.139 90 R HA -0.113 4.228 4.340 0.002 0.000 0.243 90 R C 1.935 178.349 176.300 0.189 0.000 1.145 90 R CA 2.137 58.404 56.100 0.279 0.000 0.976 90 R CB -1.690 28.756 30.300 0.243 0.000 0.866 90 R HN 0.232 nan 8.270 nan 0.000 0.449 91 S N 1.191 117.003 115.700 0.186 0.000 2.461 91 S HA -0.018 4.453 4.470 0.002 0.000 0.228 91 S C 1.612 176.354 174.600 0.237 0.000 1.005 91 S CA 0.530 58.840 58.200 0.184 0.000 0.942 91 S CB -0.087 63.207 63.200 0.157 0.000 0.776 91 S HN 0.557 nan 8.310 nan 0.000 0.514 92 I N -2.135 118.536 120.570 0.168 0.000 4.050 92 I HA 0.523 4.694 4.170 0.002 0.000 0.327 92 I C 1.142 177.277 176.117 0.029 0.000 1.473 92 I CA -0.768 60.577 61.300 0.074 0.000 1.124 92 I CB -0.303 37.697 38.000 -0.000 0.000 1.129 92 I HN 0.058 nan 8.210 nan 0.000 0.428 93 I N 2.631 123.265 120.570 0.106 0.000 2.335 93 I HA -0.082 4.089 4.170 0.002 0.000 0.251 93 I C 2.272 178.454 176.117 0.109 0.000 1.129 93 I CA 1.648 63.003 61.300 0.091 0.000 1.402 93 I CB -0.798 37.261 38.000 0.098 0.000 1.069 93 I HN 0.342 nan 8.210 nan 0.000 0.424 94 G N 0.079 108.999 108.800 0.199 0.000 2.418 94 G HA2 -0.217 3.744 3.960 0.002 0.000 0.217 94 G HA3 -0.217 3.744 3.960 0.002 0.000 0.217 94 G C 1.746 176.703 174.900 0.095 0.000 1.158 94 G CA 0.843 46.120 45.100 0.295 0.000 0.771 94 G HN 0.439 nan 8.290 nan 0.000 0.545 95 L N -0.108 120.906 121.223 -0.348 0.000 2.017 95 L HA -0.011 4.330 4.340 0.002 0.000 0.208 95 L C 2.953 179.825 176.870 0.003 0.000 1.073 95 L CA 0.662 55.258 54.840 -0.405 0.000 0.745 95 L CB -0.293 41.330 42.059 -0.727 0.000 0.894 95 L HN 0.213 nan 8.230 nan 0.000 0.432 96 L N -0.703 120.540 121.223 0.034 0.000 2.012 96 L HA -0.232 4.109 4.340 0.002 0.000 0.210 96 L C 2.692 179.620 176.870 0.096 0.000 1.073 96 L CA 1.138 56.039 54.840 0.103 0.000 0.748 96 L CB -0.616 41.493 42.059 0.083 0.000 0.891 96 L HN 0.195 nan 8.230 nan 0.000 0.431 97 K N 0.324 120.780 120.400 0.094 0.000 2.148 97 K HA -0.054 4.267 4.320 0.002 0.000 0.204 97 K C 2.080 178.761 176.600 0.135 0.000 1.050 97 K CA 1.343 57.691 56.287 0.102 0.000 0.942 97 K CB -0.464 32.100 32.500 0.106 0.000 0.724 97 K HN 0.274 nan 8.250 nan 0.000 0.446 98 A N 0.296 123.221 122.820 0.174 0.000 2.172 98 A HA 0.097 4.418 4.320 0.002 0.000 0.216 98 A C 1.332 179.104 177.584 0.314 0.000 1.154 98 A CA 1.385 53.572 52.037 0.250 0.000 0.701 98 A CB -0.399 18.773 19.000 0.286 0.000 0.789 98 A HN 0.395 nan 8.150 nan 0.000 0.465 99 G N -2.596 106.311 108.800 0.178 0.000 2.140 99 G HA2 -0.332 3.629 3.960 0.002 0.000 0.211 99 G HA3 -0.332 3.629 3.960 0.002 0.000 0.211 99 G C 0.423 175.274 174.900 -0.081 0.000 1.013 99 G CA 0.589 45.686 45.100 -0.006 0.000 0.705 99 G HN 0.851 nan 8.290 nan 0.000 0.508 100 Y N 0.662 120.988 120.300 0.042 0.000 2.314 100 Y HA 0.292 4.842 4.550 0.001 0.000 0.293 100 Y C 1.050 177.011 175.900 0.101 0.000 1.129 100 Y CA 1.840 60.012 58.100 0.120 0.000 1.201 100 Y CB 0.231 38.778 38.460 0.144 0.000 0.999 100 Y HN 0.667 nan 8.280 nan 0.000 0.541 101 H N -0.519 118.400 119.070 -0.252 0.000 3.029 101 H HA 0.573 5.130 4.556 0.002 0.000 0.358 101 H C -0.765 174.399 175.328 -0.273 0.000 1.129 101 H CA -0.606 55.179 56.048 -0.438 0.000 1.230 101 H CB 1.480 31.046 29.762 -0.327 0.000 1.827 101 H HN 0.244 nan 8.280 nan 0.000 0.530 102 G N 1.763 109.972 108.800 -0.986 0.000 2.692 102 G HA2 0.522 4.483 3.960 0.002 0.000 0.291 102 G HA3 0.522 4.483 3.960 0.002 0.000 0.291 102 G C -1.784 172.436 174.900 -1.133 0.000 1.423 102 G CA -0.607 43.960 45.100 -0.888 0.000 0.843 102 G HN 0.541 nan 8.290 nan 0.000 0.486 103 V N 1.213 120.455 119.914 -1.120 0.000 2.495 103 V HA 0.438 4.559 4.120 0.002 0.000 0.298 103 V C 0.399 176.089 176.094 -0.674 0.000 1.031 103 V CA -0.726 60.932 62.300 -1.069 0.000 0.871 103 V CB 1.488 32.279 31.823 -1.720 0.000 0.988 103 V HN 0.644 nan 8.190 nan 0.000 0.432 104 L N 4.470 125.380 121.223 -0.521 0.000 2.461 104 L HA 0.304 4.645 4.340 0.002 0.000 0.272 104 L C 1.748 178.408 176.870 -0.350 0.000 1.197 104 L CA -0.075 54.536 54.840 -0.382 0.000 0.836 104 L CB 0.312 42.218 42.059 -0.256 0.000 1.105 104 L HN 0.698 nan 8.230 nan 0.000 0.477 105 R N 0.713 121.007 120.500 -0.343 0.000 2.096 105 R HA -0.030 4.311 4.340 0.002 0.000 0.235 105 R C 0.293 176.501 176.300 -0.153 0.000 1.127 105 R CA 0.815 56.761 56.100 -0.257 0.000 0.968 105 R CB -0.082 30.053 30.300 -0.275 0.000 0.861 105 R HN 0.584 nan 8.270 nan 0.000 0.440 106 S N -0.124 115.518 115.700 -0.097 0.000 2.621 106 S HA 0.417 4.888 4.470 0.002 0.000 0.302 106 S C -0.196 174.376 174.600 -0.048 0.000 1.093 106 S CA -0.878 57.294 58.200 -0.045 0.000 1.017 106 S CB 2.329 65.537 63.200 0.012 0.000 1.077 106 S HN 0.103 nan 8.310 nan 0.000 0.517 107 R N 1.151 121.634 120.500 -0.029 0.000 2.577 107 R HA 0.311 4.652 4.340 0.002 0.000 0.269 107 R C -0.023 176.296 176.300 0.031 0.000 1.084 107 R CA -0.719 55.373 56.100 -0.013 0.000 1.163 107 R CB 0.303 30.595 30.300 -0.014 0.000 1.100 107 R HN 0.705 nan 8.270 nan 0.000 0.547 108 D N 0.848 121.288 120.400 0.067 0.000 2.433 108 D HA 0.084 4.725 4.640 0.002 0.000 0.255 108 D C -1.778 174.541 176.300 0.032 0.000 1.226 108 D CA -1.880 52.179 54.000 0.099 0.000 1.015 108 D CB -0.133 40.785 40.800 0.196 0.000 1.091 108 D HN 0.102 nan 8.370 nan 0.000 0.527 109 P HA -0.071 nan 4.420 nan 0.000 0.219 109 P C 0.814 178.105 177.300 -0.013 0.000 1.146 109 P CA 1.968 65.056 63.100 -0.019 0.000 0.808 109 P CB -0.089 31.581 31.700 -0.051 0.000 0.779 110 T N -5.882 108.668 114.554 -0.006 0.000 3.145 110 T HA 0.448 4.799 4.350 0.002 0.000 0.255 110 T C 1.359 176.066 174.700 0.011 0.000 1.039 110 T CA 0.187 62.288 62.100 0.002 0.000 0.928 110 T CB -0.528 68.343 68.868 0.005 0.000 1.029 110 T HN 0.216 nan 8.240 nan 0.000 0.554 111 G N 1.064 109.872 108.800 0.012 0.000 2.159 111 G HA2 -0.265 3.696 3.960 0.002 0.000 0.256 111 G HA3 -0.265 3.696 3.960 0.002 0.000 0.256 111 G C 0.184 175.091 174.900 0.012 0.000 0.977 111 G CA -0.011 45.094 45.100 0.009 0.000 0.652 111 G HN 0.678 nan 8.290 nan 0.000 0.531 112 S N 0.138 115.854 115.700 0.028 0.000 2.564 112 S HA 0.458 4.929 4.470 0.002 0.000 0.278 112 S C 0.579 175.181 174.600 0.003 0.000 1.333 112 S CA -0.015 58.203 58.200 0.029 0.000 1.048 112 S CB 1.397 64.638 63.200 0.068 0.000 0.900 112 S HN 0.519 nan 8.310 nan 0.000 0.505 113 K N 1.835 122.215 120.400 -0.033 0.000 2.326 113 K HA 0.329 4.650 4.320 0.002 0.000 0.275 113 K C -1.140 175.383 176.600 -0.128 0.000 1.018 113 K CA -0.059 56.169 56.287 -0.100 0.000 0.962 113 K CB 0.451 32.877 32.500 -0.124 0.000 0.953 113 K HN 0.323 nan 8.250 nan 0.000 0.475 114 V N 5.584 125.368 119.914 -0.217 0.000 2.444 114 V HA 0.402 4.523 4.120 0.002 0.000 0.294 114 V C -0.922 174.914 176.094 -0.429 0.000 1.022 114 V CA -0.977 61.145 62.300 -0.298 0.000 0.850 114 V CB 1.271 32.877 31.823 -0.363 0.000 0.992 114 V HN 0.520 nan 8.190 nan 0.000 0.426 115 L N 6.007 126.967 121.223 -0.438 0.000 2.329 115 L HA 0.623 4.964 4.340 0.002 0.000 0.279 115 L C -0.286 176.189 176.870 -0.658 0.000 1.014 115 L CA -0.052 54.452 54.840 -0.560 0.000 0.814 115 L CB 1.675 43.465 42.059 -0.448 0.000 1.257 115 L HN 0.447 nan 8.230 nan 0.000 0.424 116 I N 2.749 122.867 120.570 -0.753 0.000 2.465 116 I HA 0.392 4.562 4.170 0.002 0.000 0.291 116 I C -1.236 174.406 176.117 -0.793 0.000 1.014 116 I CA -0.729 60.170 61.300 -0.669 0.000 1.093 116 I CB 1.636 39.367 38.000 -0.449 0.000 1.267 116 I HN 0.430 nan 8.210 nan 0.000 0.431 117 Y N 4.541 124.497 120.300 -0.574 0.000 2.409 117 Y HA 0.540 5.091 4.550 0.002 0.000 0.343 117 Y C -0.136 175.542 175.900 -0.371 0.000 0.973 117 Y CA -0.868 56.838 58.100 -0.656 0.000 1.064 117 Y CB 1.866 39.859 38.460 -0.779 0.000 1.207 117 Y HN 0.329 nan 8.280 nan 0.000 0.452 118 R N 3.525 123.938 120.500 -0.145 0.000 2.358 118 R HA 0.296 4.636 4.340 0.002 0.000 0.309 118 R C 0.062 176.624 176.300 0.437 0.000 1.026 118 R CA -0.499 55.693 56.100 0.153 0.000 0.909 118 R CB 1.286 31.665 30.300 0.132 0.000 1.153 118 R HN 0.748 nan 8.270 nan 0.000 0.515 119 I N 2.389 123.204 120.570 0.409 0.000 2.361 119 I HA -0.237 3.934 4.170 0.002 0.000 0.251 119 I C 2.245 178.547 176.117 0.309 0.000 1.133 119 I CA 1.492 63.039 61.300 0.412 0.000 1.413 119 I CB 0.012 38.181 38.000 0.282 0.000 1.073 119 I HN 0.754 nan 8.210 nan 0.000 0.424 120 A N -1.100 121.907 122.820 0.312 0.000 2.125 120 A HA -0.179 4.142 4.320 0.002 0.000 0.219 120 A C 1.876 179.545 177.584 0.143 0.000 1.156 120 A CA 1.322 53.478 52.037 0.199 0.000 0.671 120 A CB -0.820 18.244 19.000 0.108 0.000 0.794 120 A HN 0.557 nan 8.150 nan 0.000 0.459 121 H N -3.788 115.488 119.070 0.343 0.000 2.549 121 H HA 0.029 4.586 4.556 0.001 0.000 0.279 121 H C -0.491 175.104 175.328 0.445 0.000 1.018 121 H CA -0.267 55.991 56.048 0.351 0.000 1.175 121 H CB 0.207 30.159 29.762 0.316 0.000 1.485 121 H HN 0.660 nan 8.280 nan 0.000 0.543 122 W N 3.252 124.753 121.300 0.336 0.000 2.291 122 W HA 0.228 4.889 4.660 0.001 0.000 0.312 122 W C -0.743 175.967 176.519 0.318 0.000 1.061 122 W CA -1.502 55.970 57.345 0.212 0.000 1.296 122 W CB 0.420 29.913 29.460 0.056 0.000 1.223 122 W HN -0.108 nan 8.180 nan 0.000 0.421 123 D N 8.561 129.253 120.400 0.486 0.000 2.411 123 D HA 0.234 4.875 4.640 0.002 0.000 0.225 123 D C -1.647 174.725 176.300 0.120 0.000 1.156 123 D CA -2.319 51.794 54.000 0.187 0.000 0.874 123 D CB 1.783 42.710 40.800 0.212 0.000 1.034 123 D HN 0.168 nan 8.370 nan 0.000 0.502 124 P HA 0.011 nan 4.420 nan 0.000 0.241 124 P C 0.797 178.067 177.300 -0.051 0.000 1.191 124 P CA 0.513 63.482 63.100 -0.218 0.000 0.771 124 P CB 0.330 31.637 31.700 -0.656 0.000 0.929 125 K N -0.638 119.715 120.400 -0.078 0.000 2.296 125 K HA 0.041 4.362 4.320 0.002 0.000 0.200 125 K C 1.502 178.073 176.600 -0.047 0.000 1.048 125 K CA 0.870 57.121 56.287 -0.060 0.000 0.966 125 K CB -0.087 32.367 32.500 -0.077 0.000 0.754 125 K HN 0.102 nan 8.250 nan 0.000 0.466 126 V N 0.048 119.937 119.914 -0.043 0.000 2.690 126 V HA 0.088 4.208 4.120 0.002 0.000 0.240 126 V C 0.359 176.223 176.094 -0.382 0.000 1.078 126 V CA 0.648 62.796 62.300 -0.253 0.000 1.102 126 V CB 0.054 31.652 31.823 -0.374 0.000 0.800 126 V HN -0.010 nan 8.190 nan 0.000 0.479 127 F N 0.944 121.042 119.950 0.246 0.000 2.495 127 F HA 0.556 5.084 4.527 0.001 0.000 0.327 127 F C 0.749 176.793 175.800 0.406 0.000 1.103 127 F CA -0.810 57.351 58.000 0.268 0.000 0.949 127 F CB 1.392 40.504 39.000 0.187 0.000 1.142 127 F HN -0.033 nan 8.300 nan 0.000 0.457 128 T N -0.957 113.862 114.554 0.441 0.000 2.816 128 T HA 0.503 4.854 4.350 0.002 0.000 0.282 128 T C 1.222 176.078 174.700 0.261 0.000 0.993 128 T CA -0.224 62.109 62.100 0.389 0.000 0.994 128 T CB 1.447 70.530 68.868 0.359 0.000 1.025 128 T HN 0.701 nan 8.240 nan 0.000 0.529 129 A N 0.171 123.087 122.820 0.159 0.000 1.978 129 A HA -0.021 4.300 4.320 0.002 0.000 0.220 129 A C 1.994 179.464 177.584 -0.189 0.000 1.170 129 A CA 1.324 53.288 52.037 -0.123 0.000 0.636 129 A CB -1.386 17.524 19.000 -0.149 0.000 0.810 129 A HN 0.934 nan 8.150 nan 0.000 0.448 130 Y N 0.210 120.589 120.300 0.130 0.000 2.314 130 Y HA -0.142 4.409 4.550 0.001 0.000 0.293 130 Y C 2.195 178.156 175.900 0.102 0.000 1.129 130 Y CA 0.876 59.048 58.100 0.121 0.000 1.201 130 Y CB -0.233 38.262 38.460 0.060 0.000 0.999 130 Y HN 0.266 nan 8.280 nan 0.000 0.541 131 D N -0.097 120.425 120.400 0.204 0.000 2.097 131 D HA -0.145 4.496 4.640 0.002 0.000 0.197 131 D C 2.324 178.598 176.300 -0.044 0.000 0.984 131 D CA 1.364 55.443 54.000 0.132 0.000 0.826 131 D CB -0.338 40.609 40.800 0.245 0.000 0.973 131 D HN 0.179 nan 8.370 nan 0.000 0.460 132 V N 0.744 120.493 119.914 -0.275 0.000 2.407 132 V HA -0.209 3.912 4.120 0.002 0.000 0.248 132 V C 2.205 178.190 176.094 -0.181 0.000 1.055 132 V CA 1.187 63.170 62.300 -0.528 0.000 1.049 132 V CB -0.564 30.541 31.823 -1.197 0.000 0.662 132 V HN 0.128 nan 8.190 nan 0.000 0.455 133 F N 0.410 120.262 119.950 -0.163 0.000 2.186 133 F HA -0.171 4.357 4.527 0.001 0.000 0.299 133 F C 2.720 178.556 175.800 0.061 0.000 1.090 133 F CA 1.619 59.609 58.000 -0.017 0.000 1.307 133 F CB -0.015 39.029 39.000 0.075 0.000 1.019 133 F HN -0.053 nan 8.300 nan 0.000 0.489 134 R N 0.040 120.728 120.500 0.314 0.000 2.105 134 R HA -0.170 4.171 4.340 0.002 0.000 0.239 134 R C 2.014 178.423 176.300 0.182 0.000 1.135 134 R CA 1.678 57.917 56.100 0.231 0.000 0.967 134 R CB -0.511 29.891 30.300 0.170 0.000 0.861 134 R HN 0.196 nan 8.270 nan 0.000 0.442 135 V N 0.155 120.146 119.914 0.130 0.000 2.255 135 V HA -0.287 3.833 4.120 0.002 0.000 0.247 135 V C 2.244 178.423 176.094 0.143 0.000 1.051 135 V CA 2.261 64.648 62.300 0.145 0.000 1.018 135 V CB -0.522 31.399 31.823 0.163 0.000 0.641 135 V HN 0.384 nan 8.190 nan 0.000 0.445 136 S N -0.322 115.435 115.700 0.095 0.000 2.383 136 S HA -0.133 4.338 4.470 0.002 0.000 0.229 136 S C 1.899 176.526 174.600 0.045 0.000 1.030 136 S CA 1.190 59.415 58.200 0.041 0.000 1.002 136 S CB -0.320 62.823 63.200 -0.096 0.000 0.829 136 S HN 0.308 nan 8.310 nan 0.000 0.467 137 L N 1.300 122.600 121.223 0.127 0.000 2.027 137 L HA 0.005 4.346 4.340 0.002 0.000 0.206 137 L C 2.124 179.063 176.870 0.115 0.000 1.074 137 L CA 1.555 56.442 54.840 0.077 0.000 0.745 137 L CB -1.258 40.930 42.059 0.214 0.000 0.898 137 L HN 0.335 nan 8.230 nan 0.000 0.433 138 I N -0.637 120.034 120.570 0.168 0.000 2.118 138 I HA -0.374 3.797 4.170 0.002 0.000 0.241 138 I C 2.396 178.668 176.117 0.258 0.000 1.070 138 I CA 1.774 63.188 61.300 0.190 0.000 1.327 138 I CB -0.476 37.620 38.000 0.159 0.000 1.034 138 I HN 0.253 nan 8.210 nan 0.000 0.405 139 T N 0.060 114.810 114.554 0.325 0.000 2.684 139 T HA -0.188 4.163 4.350 0.002 0.000 0.267 139 T C 2.105 176.995 174.700 0.316 0.000 1.036 139 T CA 1.894 64.289 62.100 0.492 0.000 1.148 139 T CB -0.211 68.984 68.868 0.545 0.000 0.863 139 T HN 0.313 nan 8.240 nan 0.000 0.436 140 S N 1.098 116.856 115.700 0.098 0.000 2.365 140 S HA -0.138 4.332 4.470 0.002 0.000 0.225 140 S C 2.075 176.819 174.600 0.240 0.000 1.039 140 S CA 1.020 59.184 58.200 -0.060 0.000 1.033 140 S CB -0.316 62.434 63.200 -0.750 0.000 0.887 140 S HN 0.479 nan 8.310 nan 0.000 0.447 141 E N 0.901 121.305 120.200 0.340 0.000 2.204 141 E HA -0.017 4.334 4.350 0.002 0.000 0.194 141 E C 2.034 178.896 176.600 0.438 0.000 0.989 141 E CA 0.528 57.221 56.400 0.488 0.000 0.824 141 E CB -0.274 29.689 29.700 0.439 0.000 0.756 141 E HN 0.490 nan 8.360 nan 0.000 0.477 142 L N 0.617 122.081 121.223 0.402 0.000 2.049 142 L HA -0.043 4.298 4.340 0.002 0.000 0.203 142 L C 2.651 179.752 176.870 0.386 0.000 1.074 142 L CA 0.825 55.916 54.840 0.417 0.000 0.749 142 L CB -0.537 41.824 42.059 0.503 0.000 0.907 142 L HN 0.130 nan 8.230 nan 0.000 0.439 143 I N -3.291 117.498 120.570 0.365 0.000 2.546 143 I HA -0.141 4.030 4.170 0.002 0.000 0.255 143 I C 2.410 178.622 176.117 0.159 0.000 1.163 143 I CA 0.880 62.320 61.300 0.232 0.000 1.457 143 I CB -0.403 37.671 38.000 0.124 0.000 1.092 143 I HN -0.010 nan 8.210 nan 0.000 0.434 144 V N 1.855 121.885 119.914 0.193 0.000 2.867 144 V HA -0.236 3.885 4.120 0.002 0.000 0.260 144 V C 2.404 178.546 176.094 0.080 0.000 1.099 144 V CA 1.885 64.261 62.300 0.126 0.000 1.122 144 V CB -0.666 31.247 31.823 0.151 0.000 0.708 144 V HN 0.599 nan 8.190 nan 0.000 0.490 145 Q N -0.221 119.649 119.800 0.118 0.000 2.364 145 Q HA -0.034 4.307 4.340 0.002 0.000 0.207 145 Q C 0.491 176.524 176.000 0.055 0.000 0.970 145 Q CA 0.571 56.420 55.803 0.077 0.000 0.888 145 Q CB 0.059 28.833 28.738 0.060 0.000 0.951 145 Q HN 0.687 nan 8.270 nan 0.000 0.469 146 E N 0.598 120.833 120.200 0.058 0.000 2.194 146 E HA 0.058 4.409 4.350 0.002 0.000 0.284 146 E C 0.588 177.203 176.600 0.027 0.000 1.035 146 E CA -0.326 56.096 56.400 0.037 0.000 0.836 146 E CB 1.685 31.402 29.700 0.028 0.000 1.070 146 E HN -0.039 nan 8.360 nan 0.000 0.401 147 V N 3.445 123.375 119.914 0.027 0.000 2.490 147 V HA -0.224 3.897 4.120 0.002 0.000 0.250 147 V C 1.984 178.090 176.094 0.021 0.000 1.061 147 V CA 1.486 63.802 62.300 0.027 0.000 1.064 147 V CB -0.337 31.511 31.823 0.042 0.000 0.670 147 V HN 0.619 nan 8.190 nan 0.000 0.461 148 E N 0.124 120.334 120.200 0.016 0.000 2.153 148 E HA -0.164 4.187 4.350 0.002 0.000 0.194 148 E C 2.348 178.952 176.600 0.007 0.000 0.988 148 E CA 1.692 58.098 56.400 0.010 0.000 0.811 148 E CB -0.403 29.299 29.700 0.004 0.000 0.746 148 E HN 0.581 nan 8.360 nan 0.000 0.466 149 T N 1.493 116.050 114.554 0.005 0.000 2.821 149 T HA -0.130 4.221 4.350 0.002 0.000 0.267 149 T C 1.878 176.581 174.700 0.005 0.000 1.046 149 T CA 1.032 63.135 62.100 0.004 0.000 1.139 149 T CB -0.072 68.800 68.868 0.007 0.000 0.871 149 T HN 0.238 nan 8.240 nan 0.000 0.454 150 Q N 0.555 120.355 119.800 -0.000 0.000 2.124 150 Q HA -0.065 4.276 4.340 0.002 0.000 0.202 150 Q C 2.539 178.539 176.000 -0.000 0.000 0.977 150 Q CA 1.220 57.012 55.803 -0.018 0.000 0.850 150 Q CB -0.135 28.584 28.738 -0.030 0.000 0.901 150 Q HN 0.454 nan 8.270 nan 0.000 0.429 151 R N 0.184 120.692 120.500 0.015 0.000 2.093 151 R HA -0.013 4.328 4.340 0.002 0.000 0.224 151 R C 1.221 177.533 176.300 0.021 0.000 1.101 151 R CA 1.460 57.575 56.100 0.024 0.000 0.979 151 R CB 0.026 30.341 30.300 0.025 0.000 0.877 151 R HN 0.330 nan 8.270 nan 0.000 0.441 152 N N -0.679 118.031 118.700 0.017 0.000 2.220 152 N HA 0.161 4.902 4.740 0.002 0.000 0.195 152 N C 0.239 175.764 175.510 0.025 0.000 1.123 152 N CA 0.130 53.191 53.050 0.020 0.000 0.874 152 N CB 1.399 39.895 38.487 0.016 0.000 0.995 152 N HN 0.220 nan 8.380 nan 0.000 0.498 153 G N 1.637 110.450 108.800 0.021 0.000 2.693 153 G HA2 -0.218 3.743 3.960 0.002 0.000 0.226 153 G HA3 -0.218 3.743 3.960 0.002 0.000 0.226 153 G C -0.649 174.267 174.900 0.027 0.000 1.354 153 G CA -0.088 45.028 45.100 0.028 0.000 0.873 153 G HN 0.290 nan 8.290 nan 0.000 0.562 154 I N -3.159 117.432 120.570 0.036 0.000 2.892 154 I HA 0.983 5.154 4.170 0.002 0.000 0.306 154 I C -0.537 175.622 176.117 0.069 0.000 1.078 154 I CA -1.497 59.819 61.300 0.026 0.000 1.032 154 I CB 2.320 40.318 38.000 -0.003 0.000 1.229 154 I HN 0.593 nan 8.210 nan 0.000 0.435 155 K N 2.818 123.260 120.400 0.070 0.000 2.318 155 K HA 0.909 5.230 4.320 0.002 0.000 0.249 155 K C -1.146 175.461 176.600 0.011 0.000 0.942 155 K CA -0.539 55.834 56.287 0.144 0.000 0.808 155 K CB 2.269 34.969 32.500 0.333 0.000 1.189 155 K HN 0.900 nan 8.250 nan 0.000 0.428 156 A N 2.987 125.844 122.820 0.062 0.000 2.342 156 A HA 0.723 5.044 4.320 0.002 0.000 0.323 156 A C -0.948 176.583 177.584 -0.088 0.000 1.125 156 A CA -0.707 51.278 52.037 -0.087 0.000 0.785 156 A CB 0.405 19.403 19.000 -0.004 0.000 1.221 156 A HN 0.689 nan 8.150 nan 0.000 0.463 157 I N 1.709 122.071 120.570 -0.345 0.000 2.362 157 I HA 0.371 4.542 4.170 0.002 0.000 0.289 157 I C -1.354 174.518 176.117 -0.409 0.000 0.994 157 I CA -0.177 60.937 61.300 -0.311 0.000 1.158 157 I CB 1.429 39.114 38.000 -0.526 0.000 1.315 157 I HN 0.534 nan 8.210 nan 0.000 0.451 158 F N 3.949 123.816 119.950 -0.138 0.000 2.361 158 F HA 0.253 4.781 4.527 0.002 0.000 0.364 158 F C 0.345 176.010 175.800 -0.225 0.000 1.117 158 F CA -0.721 57.200 58.000 -0.131 0.000 1.071 158 F CB 0.904 39.812 39.000 -0.153 0.000 1.188 158 F HN 0.369 nan 8.300 nan 0.000 0.464 159 D N 4.624 124.977 120.400 -0.078 0.000 2.365 159 D HA 0.162 4.803 4.640 0.002 0.000 0.237 159 D C 0.412 176.720 176.300 0.014 0.000 1.190 159 D CA 0.042 53.971 54.000 -0.119 0.000 0.867 159 D CB 0.815 41.563 40.800 -0.088 0.000 1.050 159 D HN 0.484 nan 8.370 nan 0.000 0.491 160 L N 3.020 124.204 121.223 -0.064 0.000 2.629 160 L HA 0.154 4.494 4.340 0.002 0.000 0.230 160 L C 0.977 177.889 176.870 0.069 0.000 1.151 160 L CA -0.015 54.809 54.840 -0.027 0.000 0.924 160 L CB -0.472 41.388 42.059 -0.333 0.000 1.137 160 L HN 0.492 nan 8.230 nan 0.000 0.457 161 E N 0.741 120.987 120.200 0.077 0.000 2.480 161 E HA 0.124 4.475 4.350 0.002 0.000 0.258 161 E C 1.079 177.773 176.600 0.156 0.000 0.984 161 E CA 0.819 57.289 56.400 0.118 0.000 0.930 161 E CB 0.395 30.172 29.700 0.129 0.000 0.936 161 E HN 0.419 nan 8.360 nan 0.000 0.466 162 G N 4.777 113.671 108.800 0.158 0.000 2.143 162 G HA2 -0.268 3.693 3.960 0.002 0.000 0.249 162 G HA3 -0.268 3.693 3.960 0.002 0.000 0.249 162 G C -0.134 174.897 174.900 0.218 0.000 0.981 162 G CA 0.011 45.207 45.100 0.159 0.000 0.665 162 G HN 0.683 nan 8.290 nan 0.000 0.528 163 W N 2.987 124.304 121.300 0.028 0.000 2.489 163 W HA 0.446 5.107 4.660 0.001 0.000 0.327 163 W C 0.495 177.051 176.519 0.062 0.000 1.436 163 W CA 0.703 58.070 57.345 0.037 0.000 1.315 163 W CB 0.274 29.724 29.460 -0.016 0.000 1.373 163 W HN 0.606 nan 8.180 nan 0.000 0.557 164 Q N 4.039 123.718 119.800 -0.201 0.000 2.495 164 Q HA 0.335 4.676 4.340 0.002 0.000 0.283 164 Q C 0.178 175.797 176.000 -0.635 0.000 1.097 164 Q CA -0.776 54.801 55.803 -0.377 0.000 0.836 164 Q CB 0.604 29.215 28.738 -0.211 0.000 1.426 164 Q HN 0.383 nan 8.270 nan 0.000 0.459 165 F N 0.951 120.725 119.950 -0.292 0.000 2.216 165 F HA -0.195 4.333 4.527 0.001 0.000 0.300 165 F C 2.727 178.363 175.800 -0.273 0.000 1.085 165 F CA 1.920 59.783 58.000 -0.228 0.000 1.326 165 F CB -0.145 38.781 39.000 -0.122 0.000 1.027 165 F HN 0.741 nan 8.300 nan 0.000 0.497 166 S N -1.015 114.554 115.700 -0.217 0.000 2.419 166 S HA -0.244 4.226 4.470 0.002 0.000 0.233 166 S C 1.620 175.937 174.600 -0.473 0.000 1.016 166 S CA 1.600 59.600 58.200 -0.333 0.000 0.974 166 S CB -1.010 61.928 63.200 -0.437 0.000 0.786 166 S HN 0.527 nan 8.310 nan 0.000 0.492 167 H N 1.685 120.373 119.070 -0.637 0.000 2.333 167 H HA 0.295 4.852 4.556 0.001 0.000 0.302 167 H C 2.639 177.611 175.328 -0.593 0.000 1.075 167 H CA 1.197 56.699 56.048 -0.910 0.000 1.348 167 H CB -0.416 28.567 29.762 -1.298 0.000 1.393 167 H HN 0.557 nan 8.280 nan 0.000 0.509 168 A N 0.710 123.227 122.820 -0.506 0.000 1.933 168 A HA -0.194 4.127 4.320 0.002 0.000 0.218 168 A C 2.077 179.714 177.584 0.089 0.000 1.175 168 A CA 1.279 53.263 52.037 -0.090 0.000 0.628 168 A CB -0.974 18.049 19.000 0.039 0.000 0.814 168 A HN 0.484 nan 8.150 nan 0.000 0.444 169 F N 0.758 120.672 119.950 -0.059 0.000 2.250 169 F HA -0.218 4.310 4.527 0.002 0.000 0.301 169 F C 2.362 178.169 175.800 0.012 0.000 1.077 169 F CA 2.040 60.033 58.000 -0.012 0.000 1.348 169 F CB 0.043 39.018 39.000 -0.041 0.000 1.040 169 F HN 0.268 nan 8.300 nan 0.000 0.509 170 Q N -0.023 119.829 119.800 0.086 0.000 2.311 170 Q HA 0.027 4.368 4.340 0.002 0.000 0.203 170 Q C 0.670 176.688 176.000 0.030 0.000 0.954 170 Q CA 0.517 56.364 55.803 0.074 0.000 0.885 170 Q CB 0.068 28.958 28.738 0.254 0.000 0.963 170 Q HN 0.334 nan 8.270 nan 0.000 0.471 171 I N 3.463 124.076 120.570 0.071 0.000 2.227 171 I HA 0.050 4.221 4.170 0.002 0.000 0.297 171 I C 0.806 176.930 176.117 0.010 0.000 1.173 171 I CA 0.092 61.440 61.300 0.080 0.000 1.356 171 I CB -1.258 36.849 38.000 0.178 0.000 1.485 171 I HN -0.053 nan 8.210 nan 0.000 0.604 172 T N 2.833 117.368 114.554 -0.032 0.000 2.788 172 T HA 0.293 4.644 4.350 0.002 0.000 0.287 172 T C -1.465 173.238 174.700 0.005 0.000 1.007 172 T CA -1.382 60.691 62.100 -0.044 0.000 1.005 172 T CB 1.000 69.838 68.868 -0.050 0.000 1.012 172 T HN 0.164 nan 8.240 nan 0.000 0.530 173 P HA -0.144 nan 4.420 nan 0.000 0.217 173 P C 1.928 179.251 177.300 0.038 0.000 1.151 173 P CA 1.217 64.328 63.100 0.019 0.000 0.849 173 P CB -0.117 31.587 31.700 0.007 0.000 0.787 174 S N -1.197 114.528 115.700 0.041 0.000 2.356 174 S HA -0.117 4.354 4.470 0.002 0.000 0.223 174 S C 1.876 176.534 174.600 0.096 0.000 1.032 174 S CA 1.306 59.543 58.200 0.061 0.000 1.005 174 S CB -1.001 62.240 63.200 0.068 0.000 0.867 174 S HN -0.136 nan 8.310 nan 0.000 0.449 175 V N 2.203 122.174 119.914 0.095 0.000 2.358 175 V HA -0.110 4.011 4.120 0.002 0.000 0.246 175 V C 2.844 179.039 176.094 0.168 0.000 1.047 175 V CA 1.671 64.044 62.300 0.123 0.000 1.035 175 V CB -1.375 30.463 31.823 0.024 0.000 0.658 175 V HN 0.597 nan 8.190 nan 0.000 0.452 176 A N -0.107 122.780 122.820 0.111 0.000 1.908 176 A HA -0.304 4.017 4.320 0.002 0.000 0.218 176 A C 2.351 180.013 177.584 0.131 0.000 1.181 176 A CA 2.359 54.458 52.037 0.103 0.000 0.627 176 A CB -0.516 18.523 19.000 0.064 0.000 0.818 176 A HN 0.537 nan 8.150 nan 0.000 0.445 177 K N -0.142 120.332 120.400 0.123 0.000 2.057 177 K HA -0.161 4.160 4.320 0.002 0.000 0.207 177 K C 1.977 178.704 176.600 0.211 0.000 1.049 177 K CA 1.708 58.074 56.287 0.132 0.000 0.931 177 K CB -0.158 32.396 32.500 0.090 0.000 0.714 177 K HN 0.477 nan 8.250 nan 0.000 0.440 178 K N 0.310 120.862 120.400 0.253 0.000 2.097 178 K HA -0.073 4.248 4.320 0.002 0.000 0.205 178 K C 2.086 179.083 176.600 0.661 0.000 1.050 178 K CA 1.307 57.846 56.287 0.420 0.000 0.938 178 K CB -0.072 32.540 32.500 0.187 0.000 0.718 178 K HN 0.168 nan 8.250 nan 0.000 0.442 179 I N 1.093 121.983 120.570 0.534 0.000 2.202 179 I HA -0.275 3.896 4.170 0.002 0.000 0.242 179 I C 2.525 178.769 176.117 0.213 0.000 1.091 179 I CA 1.114 62.621 61.300 0.345 0.000 1.368 179 I CB -0.379 37.681 38.000 0.100 0.000 1.058 179 I HN 0.138 nan 8.210 nan 0.000 0.410 180 A N 0.767 123.692 122.820 0.175 0.000 1.908 180 A HA -0.216 4.105 4.320 0.002 0.000 0.218 180 A C 2.539 180.208 177.584 0.141 0.000 1.181 180 A CA 2.005 54.115 52.037 0.123 0.000 0.627 180 A CB -0.912 18.152 19.000 0.107 0.000 0.818 180 A HN 0.448 nan 8.150 nan 0.000 0.445 181 A N -0.018 122.929 122.820 0.212 0.000 1.865 181 A HA -0.073 4.248 4.320 0.002 0.000 0.217 181 A C 2.339 179.974 177.584 0.086 0.000 1.191 181 A CA 2.563 54.719 52.037 0.200 0.000 0.623 181 A CB -1.371 17.859 19.000 0.384 0.000 0.826 181 A HN 1.193 nan 8.150 nan 0.000 0.444 182 V N -2.039 117.909 119.914 0.057 0.000 2.626 182 V HA -0.115 4.006 4.120 0.002 0.000 0.252 182 V C 2.145 178.247 176.094 0.013 0.000 1.067 182 V CA 1.812 64.072 62.300 -0.068 0.000 1.081 182 V CB -0.951 30.809 31.823 -0.104 0.000 0.686 182 V HN 0.439 nan 8.190 nan 0.000 0.468 183 L N 1.212 122.461 121.223 0.043 0.000 2.395 183 L HA -0.001 4.340 4.340 0.002 0.000 0.218 183 L C 2.517 179.415 176.870 0.046 0.000 1.130 183 L CA 1.586 56.448 54.840 0.037 0.000 0.826 183 L CB -0.669 41.406 42.059 0.028 0.000 0.941 183 L HN 0.682 nan 8.230 nan 0.000 0.451 184 T N -5.729 108.857 114.554 0.054 0.000 3.238 184 T HA 0.066 4.417 4.350 0.002 0.000 0.242 184 T C 0.774 175.503 174.700 0.049 0.000 0.980 184 T CA 0.269 62.401 62.100 0.053 0.000 1.235 184 T CB 0.261 69.164 68.868 0.059 0.000 1.069 184 T HN -0.039 nan 8.240 nan 0.000 0.407 185 D N -0.227 120.206 120.400 0.055 0.000 2.740 185 D HA 0.389 5.029 4.640 0.002 0.000 0.305 185 D C 0.312 176.648 176.300 0.060 0.000 1.583 185 D CA -0.131 53.899 54.000 0.049 0.000 0.790 185 D CB 0.423 41.249 40.800 0.044 0.000 1.187 185 D HN 0.290 nan 8.370 nan 0.000 0.447 186 S N -0.542 115.194 115.700 0.059 0.000 2.733 186 S HA 0.303 4.774 4.470 0.002 0.000 0.247 186 S C -0.257 174.405 174.600 0.103 0.000 1.043 186 S CA -0.398 57.842 58.200 0.066 0.000 1.066 186 S CB 1.066 64.281 63.200 0.024 0.000 1.045 186 S HN 0.262 nan 8.310 nan 0.000 0.586 187 F N 3.339 123.256 119.950 -0.055 0.000 2.569 187 F HA 0.471 4.999 4.527 0.001 0.000 0.312 187 F C -2.694 173.014 175.800 -0.153 0.000 1.109 187 F CA -2.004 55.970 58.000 -0.044 0.000 0.919 187 F CB 1.989 40.914 39.000 -0.123 0.000 1.211 187 F HN -0.200 nan 8.300 nan 0.000 0.446 188 P HA 0.172 nan 4.420 nan 0.000 0.232 188 P C -1.127 175.990 177.300 -0.306 0.000 1.738 188 P CA 0.623 63.263 63.100 -0.767 0.000 0.948 188 P CB -0.200 30.525 31.700 -1.626 0.000 1.943 189 L N 0.554 121.803 121.223 0.044 0.000 2.431 189 L HA 0.412 4.753 4.340 0.002 0.000 0.266 189 L C 0.357 177.256 176.870 0.050 0.000 0.978 189 L CA -1.012 53.881 54.840 0.088 0.000 0.822 189 L CB 2.986 45.166 42.059 0.201 0.000 1.310 189 L HN -0.156 nan 8.230 nan 0.000 0.409 190 K N 2.311 122.726 120.400 0.025 0.000 2.310 190 K HA 0.312 4.633 4.320 0.002 0.000 0.290 190 K C -0.788 175.839 176.600 0.046 0.000 1.077 190 K CA -0.398 55.907 56.287 0.030 0.000 0.922 190 K CB 1.215 33.729 32.500 0.023 0.000 1.057 190 K HN 0.224 nan 8.250 nan 0.000 0.479 191 V N 5.570 125.515 119.914 0.052 0.000 2.356 191 V HA 0.083 4.203 4.120 0.002 0.000 0.258 191 V C 1.171 177.309 176.094 0.073 0.000 1.065 191 V CA -0.297 62.041 62.300 0.063 0.000 0.935 191 V CB 0.532 32.390 31.823 0.059 0.000 1.061 191 V HN 0.688 nan 8.190 nan 0.000 0.484 192 R N 3.121 123.676 120.500 0.091 0.000 2.210 192 R HA 0.272 4.613 4.340 0.002 0.000 0.203 192 R C 0.845 177.236 176.300 0.152 0.000 1.010 192 R CA 0.567 56.731 56.100 0.107 0.000 1.008 192 R CB 0.713 31.075 30.300 0.103 0.000 0.923 192 R HN 0.737 nan 8.270 nan 0.000 0.469 193 G N 0.542 109.451 108.800 0.180 0.000 2.733 193 G HA2 0.519 4.480 3.960 0.002 0.000 0.297 193 G HA3 0.519 4.480 3.960 0.002 0.000 0.297 193 G C -1.382 173.653 174.900 0.225 0.000 1.452 193 G CA -0.662 44.577 45.100 0.231 0.000 0.940 193 G HN -0.018 nan 8.290 nan 0.000 0.547 194 I N 2.426 123.051 120.570 0.093 0.000 2.418 194 I HA 0.380 4.550 4.170 0.002 0.000 0.287 194 I C -0.571 175.539 176.117 -0.012 0.000 1.008 194 I CA -0.761 60.609 61.300 0.116 0.000 1.104 194 I CB 1.854 39.871 38.000 0.029 0.000 1.264 194 I HN 0.396 nan 8.210 nan 0.000 0.438 195 H N 7.089 126.264 119.070 0.175 0.000 2.505 195 H HA 0.536 5.093 4.556 0.002 0.000 0.338 195 H C -0.888 174.501 175.328 0.102 0.000 1.057 195 H CA -0.678 55.473 56.048 0.171 0.000 1.202 195 H CB 2.201 32.075 29.762 0.187 0.000 1.466 195 H HN 0.315 nan 8.280 nan 0.000 0.499 196 L N 5.363 126.659 121.223 0.122 0.000 2.317 196 L HA 0.529 4.869 4.340 0.002 0.000 0.281 196 L C 0.327 177.203 176.870 0.009 0.000 1.024 196 L CA -0.827 53.990 54.840 -0.037 0.000 0.810 196 L CB 1.628 43.522 42.059 -0.275 0.000 1.240 196 L HN 0.506 nan 8.230 nan 0.000 0.427 197 I N -0.532 119.943 120.570 -0.159 0.000 2.892 197 I HA 0.482 4.653 4.170 0.002 0.000 0.306 197 I C 0.052 176.044 176.117 -0.210 0.000 1.078 197 I CA -0.701 60.465 61.300 -0.223 0.000 1.032 197 I CB 2.018 39.601 38.000 -0.696 0.000 1.229 197 I HN 0.739 nan 8.210 nan 0.000 0.435 198 N N 0.611 119.270 118.700 -0.069 0.000 2.708 198 N HA -0.226 4.515 4.740 0.002 0.000 0.251 198 N C -0.493 174.957 175.510 -0.101 0.000 1.123 198 N CA 1.134 54.178 53.050 -0.010 0.000 0.739 198 N CB -0.725 37.767 38.487 0.008 0.000 1.113 198 N HN 0.904 nan 8.380 nan 0.000 0.561 199 E N 1.081 121.146 120.200 -0.225 0.000 2.343 199 E HA 0.314 4.665 4.350 0.002 0.000 0.269 199 E C -2.502 173.920 176.600 -0.297 0.000 1.047 199 E CA -1.690 54.430 56.400 -0.466 0.000 0.874 199 E CB 0.545 29.696 29.700 -0.915 0.000 1.033 199 E HN -0.004 nan 8.360 nan 0.000 0.409 200 P HA -0.031 nan 4.420 nan 0.000 0.268 200 P C 1.144 178.397 177.300 -0.078 0.000 1.208 200 P CA -0.291 62.800 63.100 -0.015 0.000 0.777 200 P CB 0.524 32.291 31.700 0.113 0.000 0.875 201 V N 2.249 122.120 119.914 -0.070 0.000 2.568 201 V HA -0.239 3.882 4.120 0.002 0.000 0.253 201 V C 2.296 178.359 176.094 -0.052 0.000 1.072 201 V CA 1.510 63.751 62.300 -0.098 0.000 1.084 201 V CB -1.213 30.636 31.823 0.044 0.000 0.676 201 V HN 0.530 nan 8.190 nan 0.000 0.469 202 I N -0.574 119.995 120.570 -0.002 0.000 2.335 202 I HA -0.232 3.939 4.170 0.002 0.000 0.251 202 I C 2.126 178.206 176.117 -0.061 0.000 1.129 202 I CA 1.649 62.935 61.300 -0.022 0.000 1.402 202 I CB -0.226 37.744 38.000 -0.051 0.000 1.069 202 I HN 0.178 nan 8.210 nan 0.000 0.424 203 F N 0.510 120.346 119.950 -0.189 0.000 2.095 203 F HA -0.269 4.259 4.527 0.002 0.000 0.298 203 F C 2.507 178.309 175.800 0.004 0.000 1.104 203 F CA 2.331 60.230 58.000 -0.170 0.000 1.232 203 F CB -0.978 37.836 39.000 -0.311 0.000 0.987 203 F HN 0.213 nan 8.300 nan 0.000 0.475 204 H N -1.071 118.121 119.070 0.203 0.000 2.319 204 H HA -0.131 4.426 4.556 0.001 0.000 0.299 204 H C 2.342 177.770 175.328 0.166 0.000 1.092 204 H CA 0.679 56.835 56.048 0.180 0.000 1.302 204 H CB -0.311 29.526 29.762 0.125 0.000 1.373 204 H HN 0.294 nan 8.280 nan 0.000 0.497 205 A N 0.753 123.710 122.820 0.229 0.000 1.877 205 A HA -0.151 4.170 4.320 0.002 0.000 0.216 205 A C 2.646 180.294 177.584 0.106 0.000 1.186 205 A CA 1.669 53.788 52.037 0.136 0.000 0.620 205 A CB -0.896 18.157 19.000 0.087 0.000 0.822 205 A HN 0.207 nan 8.150 nan 0.000 0.443 206 V N -1.199 118.766 119.914 0.086 0.000 2.287 206 V HA -0.250 3.871 4.120 0.002 0.000 0.248 206 V C 2.303 178.477 176.094 0.133 0.000 1.053 206 V CA 2.238 64.575 62.300 0.063 0.000 1.027 206 V CB -0.960 30.855 31.823 -0.014 0.000 0.646 206 V HN 0.606 nan 8.190 nan 0.000 0.447 207 F N 1.541 121.509 119.950 0.030 0.000 2.126 207 F HA -0.197 4.331 4.527 0.002 0.000 0.299 207 F C 2.557 178.380 175.800 0.038 0.000 1.096 207 F CA 1.815 59.838 58.000 0.038 0.000 1.255 207 F CB -0.493 38.542 39.000 0.058 0.000 0.997 207 F HN 0.113 nan 8.300 nan 0.000 0.479 208 S N -0.083 115.623 115.700 0.011 0.000 2.419 208 S HA -0.176 4.295 4.470 0.002 0.000 0.233 208 S C 1.977 176.528 174.600 -0.082 0.000 1.016 208 S CA 1.333 59.479 58.200 -0.089 0.000 0.974 208 S CB -0.204 63.004 63.200 0.013 0.000 0.786 208 S HN 0.308 nan 8.310 nan 0.000 0.492 209 M N 0.913 120.505 119.600 -0.013 0.000 2.248 209 M HA 0.204 4.684 4.480 0.002 0.000 0.265 209 M C 2.166 178.528 176.300 0.103 0.000 1.079 209 M CA 1.030 56.353 55.300 0.038 0.000 1.150 209 M CB -0.988 31.637 32.600 0.043 0.000 1.366 209 M HN 0.445 nan 8.290 nan 0.000 0.433 210 I N -2.962 117.645 120.570 0.062 0.000 3.035 210 I HA -0.019 4.152 4.170 0.002 0.000 0.271 210 I C 2.233 178.410 176.117 0.099 0.000 1.190 210 I CA 0.567 61.960 61.300 0.155 0.000 1.472 210 I CB -0.463 37.595 38.000 0.097 0.000 1.116 210 I HN 0.132 nan 8.210 nan 0.000 0.443 211 K N 2.231 122.505 120.400 -0.210 0.000 2.071 211 K HA -0.180 4.140 4.320 0.002 0.000 0.217 211 K C -0.548 175.927 176.600 -0.208 0.000 1.054 211 K CA 2.710 58.757 56.287 -0.401 0.000 0.937 211 K CB -1.156 30.788 32.500 -0.926 0.000 0.719 211 K HN 0.316 nan 8.250 nan 0.000 0.454 212 P HA -0.109 nan 4.420 nan 0.000 0.225 212 P C 0.411 177.461 177.300 -0.417 0.000 1.148 212 P CA 1.165 64.042 63.100 -0.372 0.000 0.779 212 P CB 0.006 31.384 31.700 -0.537 0.000 0.780 213 F N -1.769 118.142 119.950 -0.065 0.000 2.727 213 F HA 0.174 4.702 4.527 0.001 0.000 0.302 213 F C 1.241 177.030 175.800 -0.019 0.000 1.097 213 F CA -0.221 57.758 58.000 -0.035 0.000 1.330 213 F CB -0.384 38.598 39.000 -0.029 0.000 1.084 213 F HN -0.229 nan 8.300 nan 0.000 0.578 214 L N 0.064 121.354 121.223 0.111 0.000 2.436 214 L HA 0.177 4.518 4.340 0.002 0.000 0.265 214 L C 1.103 178.009 176.870 0.061 0.000 1.168 214 L CA -0.396 54.499 54.840 0.092 0.000 0.815 214 L CB 0.571 42.684 42.059 0.090 0.000 1.109 214 L HN -0.086 nan 8.230 nan 0.000 0.462 215 T N 0.203 114.794 114.554 0.062 0.000 2.946 215 T HA -0.044 4.307 4.350 0.002 0.000 0.311 215 T C 1.158 175.880 174.700 0.036 0.000 1.063 215 T CA -0.345 61.783 62.100 0.047 0.000 1.139 215 T CB 0.492 69.390 68.868 0.050 0.000 0.994 215 T HN 0.598 nan 8.240 nan 0.000 0.547 216 E N 2.990 123.205 120.200 0.026 0.000 2.401 216 E HA -0.082 4.269 4.350 0.002 0.000 0.199 216 E C 1.942 178.557 176.600 0.026 0.000 1.023 216 E CA 0.574 56.986 56.400 0.019 0.000 0.859 216 E CB 0.084 29.792 29.700 0.013 0.000 0.780 216 E HN 0.614 nan 8.360 nan 0.000 0.523 217 K N 0.395 120.814 120.400 0.032 0.000 2.211 217 K HA -0.124 4.197 4.320 0.002 0.000 0.204 217 K C 2.154 178.775 176.600 0.034 0.000 1.047 217 K CA 1.143 57.451 56.287 0.034 0.000 0.935 217 K CB 0.050 32.573 32.500 0.038 0.000 0.728 217 K HN 0.386 nan 8.250 nan 0.000 0.452 218 I N -4.317 116.274 120.570 0.035 0.000 4.774 218 I HA 0.106 4.277 4.170 0.002 0.000 0.330 218 I C 1.979 178.117 176.117 0.034 0.000 1.287 218 I CA -0.268 61.050 61.300 0.029 0.000 1.311 218 I CB 0.113 38.132 38.000 0.033 0.000 1.315 218 I HN -0.224 nan 8.210 nan 0.000 0.459 219 K N 1.970 122.396 120.400 0.043 0.000 2.032 219 K HA -0.181 4.140 4.320 0.002 0.000 0.218 219 K C 1.330 177.955 176.600 0.042 0.000 1.054 219 K CA 2.326 58.642 56.287 0.049 0.000 0.941 219 K CB 0.042 32.547 32.500 0.008 0.000 0.720 219 K HN 0.321 nan 8.250 nan 0.000 0.449 220 E N -0.009 120.194 120.200 0.004 0.000 2.444 220 E HA 0.022 4.373 4.350 0.002 0.000 0.191 220 E C 0.569 177.124 176.600 -0.075 0.000 1.041 220 E CA 0.244 56.633 56.400 -0.019 0.000 0.883 220 E CB 0.591 30.293 29.700 0.003 0.000 1.024 220 E HN 0.324 nan 8.360 nan 0.000 0.470 221 R N 0.087 120.525 120.500 -0.103 0.000 2.509 221 R HA 0.361 4.702 4.340 0.002 0.000 0.300 221 R C 0.283 176.380 176.300 -0.339 0.000 0.985 221 R CA -0.044 55.985 56.100 -0.119 0.000 1.092 221 R CB 0.887 31.191 30.300 0.007 0.000 1.237 221 R HN -0.001 nan 8.270 nan 0.000 0.546 222 I N 0.986 121.258 120.570 -0.497 0.000 2.354 222 I HA 0.236 4.407 4.170 0.002 0.000 0.292 222 I C -0.684 174.909 176.117 -0.874 0.000 0.989 222 I CA -0.782 60.179 61.300 -0.565 0.000 1.188 222 I CB 1.317 39.039 38.000 -0.464 0.000 1.342 222 I HN 0.048 nan 8.210 nan 0.000 0.457 223 H N 6.365 125.147 119.070 -0.479 0.000 2.727 223 H HA 0.528 5.085 4.556 0.002 0.000 0.330 223 H C -0.850 174.204 175.328 -0.457 0.000 0.986 223 H CA -0.563 55.184 56.048 -0.502 0.000 1.251 223 H CB 1.493 30.848 29.762 -0.678 0.000 1.493 223 H HN 0.420 nan 8.280 nan 0.000 0.515 224 M N 3.449 122.864 119.600 -0.308 0.000 2.072 224 M HA 0.233 4.714 4.480 0.002 0.000 0.331 224 M C 0.290 176.535 176.300 -0.092 0.000 1.004 224 M CA -0.407 54.810 55.300 -0.138 0.000 0.952 224 M CB 1.238 33.828 32.600 -0.017 0.000 1.511 224 M HN 0.792 nan 8.290 nan 0.000 0.422 225 H N 1.905 121.035 119.070 0.099 0.000 2.544 225 H HA 0.193 4.750 4.556 0.002 0.000 0.269 225 H C 1.338 176.782 175.328 0.193 0.000 0.970 225 H CA 0.895 57.028 56.048 0.141 0.000 1.219 225 H CB 0.529 30.403 29.762 0.187 0.000 1.421 225 H HN 0.994 nan 8.280 nan 0.000 0.555 226 G N 1.710 110.724 108.800 0.356 0.000 2.601 226 G HA2 -0.344 3.617 3.960 0.002 0.000 0.252 226 G HA3 -0.344 3.617 3.960 0.002 0.000 0.252 226 G C 0.660 175.727 174.900 0.277 0.000 1.294 226 G CA 0.205 45.496 45.100 0.319 0.000 0.912 226 G HN 0.335 nan 8.290 nan 0.000 0.574 227 N N 0.747 119.588 118.700 0.236 0.000 2.354 227 N HA -0.035 4.705 4.740 0.002 0.000 0.179 227 N C 1.269 176.912 175.510 0.222 0.000 1.021 227 N CA 0.976 54.171 53.050 0.241 0.000 0.887 227 N CB -0.186 38.394 38.487 0.155 0.000 0.974 227 N HN 0.459 nan 8.380 nan 0.000 0.437 228 N N 0.902 119.696 118.700 0.158 0.000 3.324 228 N HA -0.013 4.728 4.740 0.002 0.000 0.302 228 N C 0.121 175.667 175.510 0.060 0.000 1.360 228 N CA -0.311 52.765 53.050 0.044 0.000 1.190 228 N CB -0.393 38.123 38.487 0.047 0.000 1.462 228 N HN 0.286 nan 8.380 nan 0.000 0.532 229 Y N -0.496 119.856 120.300 0.086 0.000 2.478 229 Y HA 0.402 4.953 4.550 0.001 0.000 0.261 229 Y C 1.581 177.496 175.900 0.026 0.000 1.127 229 Y CA -0.075 58.073 58.100 0.080 0.000 1.288 229 Y CB 0.108 38.577 38.460 0.016 0.000 1.084 229 Y HN -0.091 nan 8.280 nan 0.000 0.530 230 K N 1.306 121.390 120.400 -0.527 0.000 2.009 230 K HA -0.220 4.101 4.320 0.002 0.000 0.210 230 K C 1.792 178.363 176.600 -0.048 0.000 1.049 230 K CA 2.164 58.257 56.287 -0.324 0.000 0.929 230 K CB -0.411 31.886 32.500 -0.338 0.000 0.714 230 K HN 0.584 nan 8.250 nan 0.000 0.440 231 Q N 0.523 120.303 119.800 -0.032 0.000 2.046 231 Q HA -0.112 4.229 4.340 0.002 0.000 0.200 231 Q C 2.336 178.378 176.000 0.070 0.000 0.975 231 Q CA 1.959 57.770 55.803 0.014 0.000 0.836 231 Q CB -0.197 28.545 28.738 0.007 0.000 0.896 231 Q HN 0.412 nan 8.270 nan 0.000 0.428 232 S N 0.909 116.693 115.700 0.140 0.000 2.368 232 S HA -0.159 4.312 4.470 0.002 0.000 0.225 232 S C 1.949 176.722 174.600 0.288 0.000 1.030 232 S CA 0.939 59.294 58.200 0.259 0.000 0.999 232 S CB -0.491 62.959 63.200 0.416 0.000 0.844 232 S HN 0.243 nan 8.310 nan 0.000 0.459 233 L N 1.072 122.365 121.223 0.117 0.000 2.083 233 L HA 0.061 4.402 4.340 0.002 0.000 0.209 233 L C 2.388 179.341 176.870 0.138 0.000 1.083 233 L CA 1.381 56.228 54.840 0.012 0.000 0.752 233 L CB -0.671 41.353 42.059 -0.059 0.000 0.899 233 L HN 0.312 nan 8.230 nan 0.000 0.433 234 L N -0.778 120.506 121.223 0.101 0.000 2.131 234 L HA -0.232 4.109 4.340 0.002 0.000 0.210 234 L C 2.446 179.320 176.870 0.008 0.000 1.092 234 L CA 1.675 56.555 54.840 0.067 0.000 0.759 234 L CB -0.785 41.296 42.059 0.036 0.000 0.903 234 L HN 0.516 nan 8.230 nan 0.000 0.435 235 Q N -1.419 118.372 119.800 -0.016 0.000 2.124 235 Q HA -0.207 4.133 4.340 0.002 0.000 0.202 235 Q C 2.033 177.866 176.000 -0.278 0.000 0.977 235 Q CA 1.337 57.065 55.803 -0.127 0.000 0.850 235 Q CB 0.012 28.666 28.738 -0.140 0.000 0.901 235 Q HN 0.628 nan 8.270 nan 0.000 0.429 236 H N -1.700 117.184 119.070 -0.310 0.000 2.436 236 H HA -0.024 4.533 4.556 0.001 0.000 0.294 236 H C 0.111 174.862 175.328 -0.962 0.000 1.048 236 H CA 0.836 56.451 56.048 -0.721 0.000 1.353 236 H CB 0.380 29.493 29.762 -1.082 0.000 1.414 236 H HN 0.147 nan 8.280 nan 0.000 0.536 237 F N 1.491 121.428 119.950 -0.021 0.000 2.542 237 F HA 0.288 4.816 4.527 0.001 0.000 0.323 237 F C -2.293 173.479 175.800 -0.046 0.000 1.411 237 F CA -2.629 55.335 58.000 -0.059 0.000 1.124 237 F CB 0.807 39.742 39.000 -0.109 0.000 1.331 237 F HN -0.094 nan 8.300 nan 0.000 0.560 238 P HA 0.065 nan 4.420 nan 0.000 0.271 238 P C 0.075 177.395 177.300 0.032 0.000 1.216 238 P CA 0.419 63.532 63.100 0.021 0.000 0.776 238 P CB 0.947 32.635 31.700 -0.020 0.000 0.881 239 D N 0.675 121.081 120.400 0.011 0.000 3.077 239 D HA -0.195 4.446 4.640 0.002 0.000 0.217 239 D C 0.936 177.244 176.300 0.013 0.000 1.162 239 D CA 1.494 55.492 54.000 -0.004 0.000 0.943 239 D CB -1.339 39.459 40.800 -0.004 0.000 1.122 239 D HN 0.649 nan 8.370 nan 0.000 0.413 240 I N -4.030 116.566 120.570 0.043 0.000 4.557 240 I HA 0.196 4.366 4.170 0.002 0.000 0.333 240 I C 0.506 176.701 176.117 0.129 0.000 1.332 240 I CA -0.461 60.899 61.300 0.100 0.000 1.240 240 I CB 0.275 38.333 38.000 0.098 0.000 1.312 240 I HN -0.195 nan 8.210 nan 0.000 0.457 241 L N 3.673 124.920 121.223 0.040 0.000 2.453 241 L HA 0.442 4.783 4.340 0.002 0.000 0.261 241 L C -1.989 174.844 176.870 -0.062 0.000 1.179 241 L CA -1.692 53.175 54.840 0.046 0.000 0.813 241 L CB 0.168 42.268 42.059 0.067 0.000 1.110 241 L HN -0.044 nan 8.230 nan 0.000 0.466 242 P HA 0.088 nan 4.420 nan 0.000 0.274 242 P C 0.756 177.942 177.300 -0.191 0.000 1.246 242 P CA -0.402 62.649 63.100 -0.081 0.000 0.795 242 P CB 0.774 32.527 31.700 0.088 0.000 1.006 243 L N 0.219 121.304 121.223 -0.231 0.000 2.051 243 L HA -0.252 4.089 4.340 0.002 0.000 0.214 243 L C 2.326 179.095 176.870 -0.168 0.000 1.076 243 L CA 1.933 56.663 54.840 -0.182 0.000 0.758 243 L CB -1.094 40.876 42.059 -0.147 0.000 0.890 243 L HN 0.357 nan 8.230 nan 0.000 0.433 244 E N -0.977 119.059 120.200 -0.272 0.000 2.204 244 E HA -0.182 4.169 4.350 0.002 0.000 0.195 244 E C 1.174 177.572 176.600 -0.337 0.000 0.990 244 E CA 1.165 57.330 56.400 -0.393 0.000 0.821 244 E CB -0.035 29.264 29.700 -0.669 0.000 0.750 244 E HN 0.506 nan 8.360 nan 0.000 0.477 245 Y N -1.530 118.796 120.300 0.043 0.000 2.555 245 Y HA 0.416 4.967 4.550 0.002 0.000 0.259 245 Y C 1.361 177.315 175.900 0.089 0.000 1.179 245 Y CA 0.033 58.211 58.100 0.129 0.000 1.230 245 Y CB 0.881 39.364 38.460 0.038 0.000 1.146 245 Y HN 0.063 nan 8.280 nan 0.000 0.526 246 G N -0.905 107.952 108.800 0.096 0.000 2.184 246 G HA2 -0.176 3.785 3.960 0.002 0.000 0.206 246 G HA3 -0.176 3.785 3.960 0.002 0.000 0.206 246 G C 0.798 175.683 174.900 -0.026 0.000 0.995 246 G CA -0.264 44.852 45.100 0.026 0.000 0.651 246 G HN 0.713 nan 8.290 nan 0.000 0.511 247 G N -0.573 108.189 108.800 -0.064 0.000 2.516 247 G HA2 0.503 4.464 3.960 0.002 0.000 0.276 247 G HA3 0.503 4.464 3.960 0.002 0.000 0.276 247 G C 0.480 175.251 174.900 -0.215 0.000 1.390 247 G CA 0.802 45.806 45.100 -0.159 0.000 1.050 247 G HN 0.281 nan 8.290 nan 0.000 0.519 248 E N -2.524 117.487 120.200 -0.316 0.000 2.603 248 E HA 0.134 4.485 4.350 0.002 0.000 0.224 248 E C 1.509 177.940 176.600 -0.282 0.000 0.896 248 E CA 0.076 56.327 56.400 -0.247 0.000 1.224 248 E CB 0.818 30.420 29.700 -0.164 0.000 1.206 248 E HN 0.582 nan 8.360 nan 0.000 0.576 249 E N -1.103 118.804 120.200 -0.488 0.000 2.288 249 E HA 0.145 4.496 4.350 0.002 0.000 0.200 249 E C -0.400 176.074 176.600 -0.209 0.000 0.880 249 E CA 0.130 56.332 56.400 -0.331 0.000 0.971 249 E CB 0.490 30.037 29.700 -0.254 0.000 0.954 249 E HN 0.074 nan 8.360 nan 0.000 0.489 250 F N 0.276 120.196 119.950 -0.050 0.000 2.613 250 F HA 0.590 5.117 4.527 0.001 0.000 0.314 250 F C -0.274 175.482 175.800 -0.074 0.000 1.075 250 F CA -1.536 56.430 58.000 -0.056 0.000 0.945 250 F CB 0.869 39.834 39.000 -0.059 0.000 1.310 250 F HN -0.172 nan 8.300 nan 0.000 0.467 251 S N 1.270 117.084 115.700 0.191 0.000 2.652 251 S HA 0.313 4.784 4.470 0.002 0.000 0.270 251 S C 0.894 175.560 174.600 0.109 0.000 1.243 251 S CA -0.580 57.666 58.200 0.078 0.000 0.999 251 S CB 1.306 64.516 63.200 0.017 0.000 0.973 251 S HN 0.851 nan 8.310 nan 0.000 0.544 252 M N 0.903 120.494 119.600 -0.015 0.000 2.149 252 M HA -0.047 4.434 4.480 0.002 0.000 0.261 252 M C 1.923 178.177 176.300 -0.076 0.000 1.064 252 M CA 1.639 56.898 55.300 -0.069 0.000 1.102 252 M CB -1.359 31.142 32.600 -0.165 0.000 1.369 252 M HN 0.970 nan 8.290 nan 0.000 0.408 253 E N 0.322 120.492 120.200 -0.050 0.000 2.058 253 E HA -0.207 4.144 4.350 0.002 0.000 0.194 253 E C 1.522 178.105 176.600 -0.029 0.000 0.997 253 E CA 2.114 58.494 56.400 -0.033 0.000 0.801 253 E CB -0.416 29.281 29.700 -0.004 0.000 0.746 253 E HN 0.514 nan 8.360 nan 0.000 0.450 254 D N 0.136 120.529 120.400 -0.012 0.000 2.116 254 D HA -0.179 4.462 4.640 0.002 0.000 0.193 254 D C 1.928 178.172 176.300 -0.093 0.000 0.998 254 D CA 1.170 55.153 54.000 -0.028 0.000 0.836 254 D CB -0.204 40.605 40.800 0.015 0.000 0.951 254 D HN 0.257 nan 8.370 nan 0.000 0.449 255 I N 1.017 121.502 120.570 -0.142 0.000 2.179 255 I HA -0.218 3.953 4.170 0.002 0.000 0.242 255 I C 2.670 178.704 176.117 -0.138 0.000 1.088 255 I CA 0.532 61.699 61.300 -0.223 0.000 1.357 255 I CB -1.306 36.530 38.000 -0.273 0.000 1.051 255 I HN 0.101 nan 8.210 nan 0.000 0.409 256 C N 0.269 119.498 119.300 -0.117 0.000 2.413 256 C HA -0.168 4.293 4.460 0.002 0.000 0.276 256 C C 2.853 177.838 174.990 -0.009 0.000 1.248 256 C CA 0.649 59.623 59.018 -0.074 0.000 1.742 256 C CB -1.037 26.654 27.740 -0.083 0.000 2.017 256 C HN 0.537 nan 8.230 nan 0.000 0.481 257 Q N 0.301 120.092 119.800 -0.016 0.000 2.119 257 Q HA -0.177 4.164 4.340 0.002 0.000 0.201 257 Q C 2.081 178.081 176.000 0.001 0.000 0.972 257 Q CA 1.324 57.125 55.803 -0.002 0.000 0.847 257 Q CB -0.225 28.511 28.738 -0.004 0.000 0.903 257 Q HN 0.724 nan 8.270 nan 0.000 0.433 258 E N -0.042 120.154 120.200 -0.008 0.000 2.072 258 E HA -0.170 4.180 4.350 0.002 0.000 0.191 258 E C 1.617 178.266 176.600 0.082 0.000 0.985 258 E CA 0.719 57.123 56.400 0.006 0.000 0.801 258 E CB -0.127 29.543 29.700 -0.050 0.000 0.750 258 E HN 0.455 nan 8.360 nan 0.000 0.452 259 W N 1.269 122.492 121.300 -0.128 0.000 2.381 259 W HA -0.153 4.508 4.660 0.002 0.000 0.301 259 W C 1.850 178.369 176.519 0.000 0.000 1.205 259 W CA 1.406 58.694 57.345 -0.095 0.000 1.285 259 W CB 0.032 29.343 29.460 -0.250 0.000 1.133 259 W HN 0.076 nan 8.180 nan 0.000 0.521 260 T N 0.678 115.224 114.554 -0.014 0.000 2.684 260 T HA -0.309 4.042 4.350 0.002 0.000 0.267 260 T C 1.386 176.018 174.700 -0.114 0.000 1.036 260 T CA 2.062 64.122 62.100 -0.067 0.000 1.148 260 T CB -0.676 68.191 68.868 -0.002 0.000 0.863 260 T HN 0.170 nan 8.240 nan 0.000 0.436 261 N N 0.375 119.033 118.700 -0.068 0.000 2.094 261 N HA -0.118 4.622 4.740 0.002 0.000 0.191 261 N C 1.496 176.942 175.510 -0.106 0.000 1.023 261 N CA 1.203 54.215 53.050 -0.064 0.000 0.857 261 N CB -0.365 38.111 38.487 -0.019 0.000 1.013 261 N HN 0.354 nan 8.380 nan 0.000 0.426 262 F N 0.557 120.313 119.950 -0.325 0.000 2.206 262 F HA 0.104 4.632 4.527 0.001 0.000 0.298 262 F C 1.875 177.391 175.800 -0.473 0.000 1.090 262 F CA 0.893 58.638 58.000 -0.426 0.000 1.323 262 F CB -0.258 38.371 39.000 -0.619 0.000 1.028 262 F HN 0.069 nan 8.300 nan 0.000 0.492 263 I N -0.479 119.731 120.570 -0.600 0.000 2.179 263 I HA -0.354 3.817 4.170 0.002 0.000 0.242 263 I C 2.271 178.160 176.117 -0.380 0.000 1.088 263 I CA 1.075 62.068 61.300 -0.513 0.000 1.357 263 I CB -0.380 37.404 38.000 -0.359 0.000 1.051 263 I HN 0.134 nan 8.210 nan 0.000 0.409 264 M N 0.275 119.708 119.600 -0.278 0.000 2.117 264 M HA -0.198 4.283 4.480 0.002 0.000 0.262 264 M C 2.141 178.311 176.300 -0.217 0.000 1.065 264 M CA 1.633 56.810 55.300 -0.206 0.000 1.114 264 M CB -1.108 31.418 32.600 -0.123 0.000 1.361 264 M HN 0.118 nan 8.290 nan 0.000 0.408 265 K N -0.430 119.817 120.400 -0.256 0.000 2.209 265 K HA -0.042 4.279 4.320 0.002 0.000 0.204 265 K C 1.395 177.823 176.600 -0.286 0.000 1.048 265 K CA 1.266 57.408 56.287 -0.241 0.000 0.940 265 K CB -0.117 32.241 32.500 -0.237 0.000 0.729 265 K HN 0.260 nan 8.250 nan 0.000 0.451 266 S N 1.303 116.757 115.700 -0.409 0.000 2.660 266 S HA -0.006 4.464 4.470 0.002 0.000 0.227 266 S C 1.221 175.720 174.600 -0.169 0.000 0.948 266 S CA -0.088 57.925 58.200 -0.311 0.000 0.948 266 S CB 0.046 62.971 63.200 -0.458 0.000 0.779 266 S HN 0.412 nan 8.310 nan 0.000 0.487 267 E N 1.874 121.949 120.200 -0.208 0.000 2.110 267 E HA -0.221 4.130 4.350 0.002 0.000 0.193 267 E C 0.542 177.050 176.600 -0.153 0.000 0.988 267 E CA 1.409 57.639 56.400 -0.284 0.000 0.804 267 E CB -0.291 29.182 29.700 -0.379 0.000 0.745 267 E HN 0.253 nan 8.360 nan 0.000 0.458 268 D N 0.167 120.543 120.400 -0.040 0.000 2.149 268 D HA -0.140 4.501 4.640 0.002 0.000 0.201 268 D C 1.673 178.004 176.300 0.051 0.000 0.972 268 D CA 0.920 54.939 54.000 0.031 0.000 0.835 268 D CB -0.446 40.378 40.800 0.040 0.000 0.966 268 D HN 0.304 nan 8.370 nan 0.000 0.476 269 Y N 1.433 121.704 120.300 -0.049 0.000 2.181 269 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 269 Y C 2.031 177.932 175.900 0.002 0.000 1.146 269 Y CA 1.237 59.325 58.100 -0.021 0.000 1.164 269 Y CB -0.422 38.014 38.460 -0.038 0.000 0.982 269 Y HN -0.102 nan 8.280 nan 0.000 0.515 270 L N -1.107 120.034 121.223 -0.137 0.000 2.046 270 L HA -0.242 4.098 4.340 0.002 0.000 0.208 270 L C 2.779 179.575 176.870 -0.123 0.000 1.077 270 L CA 1.628 56.366 54.840 -0.170 0.000 0.747 270 L CB -0.887 41.120 42.059 -0.087 0.000 0.896 270 L HN 0.154 nan 8.230 nan 0.000 0.432 271 S N -0.283 115.391 115.700 -0.044 0.000 2.359 271 S HA -0.193 4.278 4.470 0.002 0.000 0.224 271 S C 2.067 176.653 174.600 -0.023 0.000 1.035 271 S CA 1.553 59.775 58.200 0.038 0.000 1.018 271 S CB -0.271 63.017 63.200 0.147 0.000 0.876 271 S HN 0.620 nan 8.310 nan 0.000 0.448 272 S N 0.197 115.857 115.700 -0.068 0.000 2.571 272 S HA -0.019 4.452 4.470 0.002 0.000 0.245 272 S C 1.050 175.585 174.600 -0.110 0.000 0.976 272 S CA 0.567 58.722 58.200 -0.075 0.000 0.954 272 S CB -0.697 62.473 63.200 -0.050 0.000 0.756 272 S HN 0.447 nan 8.310 nan 0.000 0.535 273 I N 0.658 121.152 120.570 -0.127 0.000 6.128 273 I HA 0.672 4.843 4.170 0.002 0.000 0.232 273 I C 1.209 177.321 176.117 -0.008 0.000 0.852 273 I CA 0.442 61.706 61.300 -0.060 0.000 1.894 273 I CB -0.402 37.569 38.000 -0.048 0.000 1.406 273 I HN 0.437 nan 8.210 nan 0.000 0.471 274 S N 0.000 115.709 115.700 0.015 0.000 2.498 274 S HA 0.000 4.471 4.470 0.002 0.000 0.327 274 S CA 0.000 nan 58.200 nan 0.000 1.107 274 S CB 0.000 nan 63.200 nan 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517