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 3q35_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSLNDFLSSV LPVSEQFEYL SLQSIPLETH AVVTPNKDDK RVPKSTIKTQ DATA SEQUENCE HFFSLFHQGK VFFSLEVYVY VTLWDEADAE RLIFVSKADT NGYCNTRVSV DATA SEQUENCE RDITKIILEF ILSIDPNYYL QKVKPAIRSX XXXSPELISA ASTPARTLRI DATA SEQUENCE LARRLKQSGS TVLKEXXXXX XQQDLYLSFT CPREILTKIC LFTRPASQYL DATA SEQUENCE FPDSSKNSKK HILNGEELMK WWGFILDRLL IECFQNDTQA KLRIPGEDPA DATA SEQUENCE RVRSYLRGMK YPLWQVGDIF TSKENSLAVY NIPLFPDDPX ARFIHQLAEE DATA SEQUENCE DRLLKVSLSS FWIELQERQE FKLSVTSSVM GISGYSLATP SLFPSSADVI DATA SEQUENCE VPKSRKQFRA IKKYITGEEY DTEEGAIEAF TNIRDFLLLR MATNLQSLTG DATA SEQUENCE KREH 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.116 0.000 0.988 1 M CB 0.000 32.401 32.600 -0.332 0.000 1.302 2 S N 0.703 116.386 115.700 -0.029 0.000 2.576 2 S HA 0.305 4.748 4.470 -0.046 0.000 0.276 2 S C 0.844 175.423 174.600 -0.034 0.000 1.339 2 S CA -0.432 57.790 58.200 0.036 0.000 1.039 2 S CB 1.283 64.502 63.200 0.032 0.000 0.902 2 S HN 0.873 nan 8.310 nan 0.000 0.516 3 L N 3.063 124.100 121.223 -0.310 0.000 2.054 3 L HA -0.243 4.069 4.340 -0.046 0.000 0.220 3 L C 2.085 178.839 176.870 -0.194 0.000 1.081 3 L CA 2.543 57.022 54.840 -0.602 0.000 0.780 3 L CB -1.658 39.769 42.059 -1.053 0.000 0.893 3 L HN 0.949 nan 8.230 nan 0.000 0.438 4 N N -0.913 117.753 118.700 -0.057 0.000 2.137 4 N HA -0.216 4.496 4.740 -0.046 0.000 0.190 4 N C 1.495 177.006 175.510 0.002 0.000 1.017 4 N CA 1.544 54.631 53.050 0.063 0.000 0.859 4 N CB -0.097 38.483 38.487 0.155 0.000 1.002 4 N HN 0.515 nan 8.380 nan 0.000 0.428 5 D N -0.312 120.049 120.400 -0.065 0.000 2.084 5 D HA -0.154 4.458 4.640 -0.046 0.000 0.194 5 D C 1.690 177.909 176.300 -0.136 0.000 0.990 5 D CA 0.968 54.887 54.000 -0.136 0.000 0.826 5 D CB -0.565 40.072 40.800 -0.271 0.000 0.971 5 D HN 0.279 nan 8.370 nan 0.000 0.453 6 F N 1.062 120.941 119.950 -0.118 0.000 2.027 6 F HA -0.216 4.284 4.527 -0.045 0.000 0.297 6 F C 2.617 178.323 175.800 -0.157 0.000 1.129 6 F CA 0.947 58.866 58.000 -0.135 0.000 1.195 6 F CB -0.533 38.358 39.000 -0.183 0.000 0.960 6 F HN -0.091 nan 8.300 nan 0.000 0.485 7 L N -0.154 121.066 121.223 -0.006 0.000 2.042 7 L HA -0.272 4.041 4.340 -0.046 0.000 0.210 7 L C 2.602 179.427 176.870 -0.074 0.000 1.076 7 L CA 1.668 56.434 54.840 -0.124 0.000 0.749 7 L CB -1.098 40.800 42.059 -0.268 0.000 0.893 7 L HN 0.257 nan 8.230 nan 0.000 0.432 8 S N -0.612 115.074 115.700 -0.022 0.000 2.400 8 S HA -0.196 4.246 4.470 -0.046 0.000 0.232 8 S C 2.041 176.643 174.600 0.003 0.000 1.025 8 S CA 1.250 59.460 58.200 0.017 0.000 0.993 8 S CB -0.734 62.492 63.200 0.044 0.000 0.808 8 S HN 0.575 nan 8.310 nan 0.000 0.478 9 S N 1.220 116.915 115.700 -0.009 0.000 2.555 9 S HA 0.042 4.485 4.470 -0.046 0.000 0.230 9 S C 1.265 175.861 174.600 -0.007 0.000 0.978 9 S CA 0.467 58.663 58.200 -0.005 0.000 0.934 9 S CB -0.508 62.688 63.200 -0.006 0.000 0.766 9 S HN 0.857 nan 8.310 nan 0.000 0.533 10 V N -1.686 118.208 119.914 -0.033 0.000 3.252 10 V HA 0.539 4.632 4.120 -0.046 0.000 0.320 10 V C -0.254 175.778 176.094 -0.102 0.000 1.459 10 V CA -0.648 61.617 62.300 -0.059 0.000 1.095 10 V CB -0.603 31.177 31.823 -0.072 0.000 0.997 10 V HN 0.311 nan 8.190 nan 0.000 0.469 11 L N 2.420 123.587 121.223 -0.093 0.000 2.334 11 L HA 0.622 4.935 4.340 -0.046 0.000 0.276 11 L C -2.350 174.538 176.870 0.030 0.000 1.014 11 L CA -2.173 52.597 54.840 -0.117 0.000 0.815 11 L CB 2.226 44.145 42.059 -0.234 0.000 1.268 11 L HN -0.073 nan 8.230 nan 0.000 0.428 12 P HA -0.045 nan 4.420 nan 0.000 0.263 12 P C -0.216 177.167 177.300 0.139 0.000 1.175 12 P CA -0.107 63.054 63.100 0.100 0.000 0.761 12 P CB 0.345 32.110 31.700 0.108 0.000 0.794 13 V N 0.277 120.249 119.914 0.096 0.000 3.061 13 V HA 0.061 4.154 4.120 -0.046 0.000 0.306 13 V C 1.550 177.697 176.094 0.088 0.000 1.118 13 V CA 0.776 63.129 62.300 0.088 0.000 1.231 13 V CB -0.380 31.480 31.823 0.063 0.000 0.956 13 V HN 1.005 nan 8.190 nan 0.000 0.499 14 S N -0.367 115.380 115.700 0.079 0.000 2.298 14 S HA -0.265 4.177 4.470 -0.046 0.000 0.240 14 S C 0.340 174.978 174.600 0.063 0.000 1.197 14 S CA 1.378 59.615 58.200 0.061 0.000 1.575 14 S CB -1.998 61.228 63.200 0.043 0.000 2.016 14 S HN 1.130 nan 8.310 nan 0.000 0.604 15 E N 1.983 122.241 120.200 0.096 0.000 2.373 15 E HA 0.329 4.651 4.350 -0.046 0.000 0.267 15 E C 0.026 176.672 176.600 0.076 0.000 1.032 15 E CA -0.103 56.336 56.400 0.064 0.000 0.889 15 E CB 0.388 30.181 29.700 0.156 0.000 0.984 15 E HN 0.454 nan 8.360 nan 0.000 0.425 16 Q N 1.824 121.555 119.800 -0.114 0.000 2.312 16 Q HA 0.474 4.786 4.340 -0.046 0.000 0.263 16 Q C -1.005 174.848 176.000 -0.244 0.000 0.995 16 Q CA -0.440 55.337 55.803 -0.042 0.000 0.853 16 Q CB 1.284 30.002 28.738 -0.034 0.000 1.300 16 Q HN 0.367 nan 8.270 nan 0.000 0.448 17 F N 0.200 120.274 119.950 0.207 0.000 2.675 17 F HA 0.453 4.952 4.527 -0.046 0.000 0.324 17 F C -0.112 175.858 175.800 0.283 0.000 1.106 17 F CA -0.768 57.405 58.000 0.288 0.000 0.970 17 F CB 1.939 41.134 39.000 0.325 0.000 1.385 17 F HN 0.357 nan 8.300 nan 0.000 0.489 18 E N -0.162 120.387 120.200 0.582 0.000 2.367 18 E HA 0.534 4.856 4.350 -0.046 0.000 0.273 18 E C -1.890 175.151 176.600 0.734 0.000 0.903 18 E CA -0.868 55.836 56.400 0.505 0.000 0.764 18 E CB 2.970 32.864 29.700 0.323 0.000 1.252 18 E HN 0.475 nan 8.360 nan 0.000 0.446 19 Y N -0.112 120.475 120.300 0.478 0.000 2.571 19 Y HA 0.720 5.242 4.550 -0.047 0.000 0.341 19 Y C -2.105 174.042 175.900 0.412 0.000 1.076 19 Y CA -1.540 56.837 58.100 0.461 0.000 1.029 19 Y CB 0.999 39.610 38.460 0.253 0.000 1.308 19 Y HN 0.506 nan 8.280 nan 0.000 0.461 20 L N 2.775 124.326 121.223 0.546 0.000 2.313 20 L HA 0.728 5.040 4.340 -0.046 0.000 0.283 20 L C -0.725 176.373 176.870 0.379 0.000 1.013 20 L CA -0.208 54.843 54.840 0.351 0.000 0.816 20 L CB 1.977 44.268 42.059 0.388 0.000 1.236 20 L HN 0.764 nan 8.230 nan 0.000 0.419 21 S N 5.463 121.359 115.700 0.327 0.000 2.532 21 S HA 0.511 4.953 4.470 -0.046 0.000 0.256 21 S C -0.806 173.888 174.600 0.157 0.000 1.298 21 S CA -0.546 57.826 58.200 0.287 0.000 1.166 21 S CB -0.022 63.513 63.200 0.559 0.000 1.022 21 S HN 0.600 nan 8.310 nan 0.000 0.480 22 L N 4.047 125.317 121.223 0.079 0.000 2.334 22 L HA 0.599 4.911 4.340 -0.046 0.000 0.277 22 L C -0.098 176.888 176.870 0.194 0.000 1.075 22 L CA 0.420 55.347 54.840 0.145 0.000 0.804 22 L CB 1.468 43.566 42.059 0.064 0.000 1.174 22 L HN 0.687 nan 8.230 nan 0.000 0.438 23 Q N 2.526 122.507 119.800 0.301 0.000 2.271 23 Q HA 0.376 4.689 4.340 -0.046 0.000 0.268 23 Q C -0.756 175.326 176.000 0.137 0.000 1.021 23 Q CA -0.526 55.356 55.803 0.132 0.000 0.802 23 Q CB 1.845 30.572 28.738 -0.018 0.000 1.282 23 Q HN 0.842 nan 8.270 nan 0.000 0.431 24 S N 3.574 119.157 115.700 -0.195 0.000 2.612 24 S HA 0.296 4.738 4.470 -0.046 0.000 0.253 24 S C 0.403 174.867 174.600 -0.227 0.000 1.346 24 S CA -0.383 57.482 58.200 -0.558 0.000 0.976 24 S CB 0.357 63.089 63.200 -0.780 0.000 0.949 24 S HN 0.642 nan 8.310 nan 0.000 0.584 25 I N 2.106 122.541 120.570 -0.225 0.000 2.304 25 I HA 0.300 4.442 4.170 -0.046 0.000 0.291 25 I C -2.232 173.789 176.117 -0.161 0.000 1.018 25 I CA -2.534 58.676 61.300 -0.149 0.000 1.260 25 I CB 1.334 39.258 38.000 -0.126 0.000 1.390 25 I HN 0.499 nan 8.210 nan 0.000 0.475 26 P HA -0.030 nan 4.420 nan 0.000 0.258 26 P C -0.890 176.337 177.300 -0.121 0.000 1.187 26 P CA -0.000 63.053 63.100 -0.078 0.000 0.767 26 P CB 0.190 31.889 31.700 -0.003 0.000 0.770 27 L N 3.064 124.214 121.223 -0.123 0.000 2.333 27 L HA 0.383 4.695 4.340 -0.046 0.000 0.280 27 L C 0.141 176.959 176.870 -0.087 0.000 1.004 27 L CA -0.816 53.953 54.840 -0.118 0.000 0.820 27 L CB 1.303 43.285 42.059 -0.128 0.000 1.247 27 L HN 0.296 nan 8.230 nan 0.000 0.416 28 E N 3.767 123.940 120.200 -0.046 0.000 2.328 28 E HA 0.237 4.560 4.350 -0.046 0.000 0.265 28 E C -0.796 175.775 176.600 -0.047 0.000 1.057 28 E CA -0.007 56.381 56.400 -0.020 0.000 0.916 28 E CB 0.599 30.330 29.700 0.051 0.000 0.993 28 E HN 0.778 nan 8.360 nan 0.000 0.446 29 T N 2.761 117.264 114.554 -0.084 0.000 2.742 29 T HA 0.211 4.533 4.350 -0.046 0.000 0.282 29 T C -0.490 174.140 174.700 -0.117 0.000 1.025 29 T CA -0.757 61.280 62.100 -0.106 0.000 1.020 29 T CB 0.700 69.455 68.868 -0.189 0.000 1.317 29 T HN 0.683 nan 8.240 nan 0.000 0.538 30 H N 0.489 119.516 119.070 -0.073 0.000 2.581 30 H HA 0.645 5.173 4.556 -0.047 0.000 0.369 30 H C 0.210 175.464 175.328 -0.124 0.000 1.351 30 H CA -0.392 55.599 56.048 -0.095 0.000 1.434 30 H CB 0.082 29.790 29.762 -0.091 0.000 1.558 30 H HN 0.704 nan 8.280 nan 0.000 0.608 31 A N 1.427 124.247 122.820 -0.001 0.000 2.511 31 A HA 0.185 4.477 4.320 -0.046 0.000 0.242 31 A C 1.479 178.951 177.584 -0.186 0.000 1.069 31 A CA -0.185 51.775 52.037 -0.128 0.000 0.763 31 A CB 0.085 19.026 19.000 -0.099 0.000 1.001 31 A HN 0.604 nan 8.150 nan 0.000 0.498 32 V N 3.032 122.763 119.914 -0.305 0.000 2.233 32 V HA -0.172 3.920 4.120 -0.046 0.000 0.247 32 V C 1.190 177.030 176.094 -0.423 0.000 1.050 32 V CA 1.894 63.901 62.300 -0.488 0.000 1.010 32 V CB -0.831 30.660 31.823 -0.554 0.000 0.637 32 V HN 0.613 nan 8.190 nan 0.000 0.444 33 V N 0.579 120.324 119.914 -0.282 0.000 2.546 33 V HA 0.194 4.286 4.120 -0.046 0.000 0.284 33 V C 0.392 176.418 176.094 -0.113 0.000 1.050 33 V CA -0.492 61.678 62.300 -0.216 0.000 0.981 33 V CB 0.818 32.566 31.823 -0.125 0.000 0.990 33 V HN 0.471 nan 8.190 nan 0.000 0.474 34 T N 7.285 121.771 114.554 -0.114 0.000 2.793 34 T HA 0.151 4.473 4.350 -0.046 0.000 0.289 34 T C -2.048 172.739 174.700 0.146 0.000 0.956 34 T CA -0.432 61.649 62.100 -0.032 0.000 1.177 34 T CB 0.131 68.921 68.868 -0.131 0.000 0.897 34 T HN 0.584 nan 8.240 nan 0.000 0.533 35 P HA 0.208 nan 4.420 nan 0.000 0.277 35 P C -0.569 176.806 177.300 0.125 0.000 1.240 35 P CA -0.760 62.410 63.100 0.116 0.000 0.798 35 P CB 0.581 32.303 31.700 0.037 0.000 0.979 36 N N 0.318 118.893 118.700 -0.208 0.000 2.443 36 N HA 0.148 4.860 4.740 -0.046 0.000 0.295 36 N C 0.929 176.295 175.510 -0.240 0.000 1.076 36 N CA -0.834 51.880 53.050 -0.560 0.000 0.919 36 N CB 1.212 38.929 38.487 -1.284 0.000 1.176 36 N HN 0.116 nan 8.380 nan 0.000 0.487 37 K N 1.417 121.724 120.400 -0.156 0.000 1.972 37 K HA -0.207 4.085 4.320 -0.046 0.000 0.227 37 K C -0.212 176.336 176.600 -0.086 0.000 1.046 37 K CA 1.818 58.056 56.287 -0.082 0.000 1.013 37 K CB -0.846 31.623 32.500 -0.053 0.000 0.741 37 K HN 0.970 nan 8.250 nan 0.000 0.446 38 D N 1.823 122.168 120.400 -0.092 0.000 2.750 38 D HA -0.099 4.513 4.640 -0.046 0.000 0.225 38 D C -0.328 175.917 176.300 -0.092 0.000 1.067 38 D CA 0.471 54.424 54.000 -0.078 0.000 1.223 38 D CB -0.680 40.075 40.800 -0.074 0.000 1.143 38 D HN 0.153 nan 8.370 nan 0.000 0.460 39 D N 0.850 121.203 120.400 -0.077 0.000 2.896 39 D HA 0.040 4.652 4.640 -0.046 0.000 0.241 39 D C 0.927 177.209 176.300 -0.029 0.000 1.188 39 D CA -0.639 53.320 54.000 -0.069 0.000 0.879 39 D CB 1.785 42.529 40.800 -0.094 0.000 1.553 39 D HN -0.167 nan 8.370 nan 0.000 0.515 40 K N 1.695 122.079 120.400 -0.026 0.000 1.987 40 K HA -0.104 4.188 4.320 -0.046 0.000 0.216 40 K C 0.855 177.467 176.600 0.020 0.000 1.051 40 K CA 0.984 57.265 56.287 -0.010 0.000 0.942 40 K CB 0.018 32.505 32.500 -0.022 0.000 0.722 40 K HN 0.311 nan 8.250 nan 0.000 0.444 41 R N 1.551 122.069 120.500 0.030 0.000 2.215 41 R HA 0.178 4.490 4.340 -0.046 0.000 0.336 41 R C -0.793 175.637 176.300 0.216 0.000 0.996 41 R CA -0.195 55.973 56.100 0.113 0.000 0.847 41 R CB 1.057 31.387 30.300 0.050 0.000 1.127 41 R HN 0.002 nan 8.270 nan 0.000 0.465 42 V N 2.081 122.122 119.914 0.212 0.000 2.628 42 V HA 0.596 4.689 4.120 -0.046 0.000 0.306 42 V C -2.422 173.749 176.094 0.127 0.000 1.045 42 V CA -2.824 59.588 62.300 0.187 0.000 0.905 42 V CB 1.596 33.456 31.823 0.060 0.000 0.997 42 V HN 0.574 nan 8.190 nan 0.000 0.436 43 P HA 0.045 nan 4.420 nan 0.000 0.266 43 P C 0.444 177.582 177.300 -0.269 0.000 1.186 43 P CA 0.189 62.968 63.100 -0.536 0.000 0.767 43 P CB 0.547 31.840 31.700 -0.679 0.000 0.820 44 K N 1.269 121.498 120.400 -0.284 0.000 2.186 44 K HA 0.045 4.338 4.320 -0.046 0.000 0.202 44 K C -0.091 176.374 176.600 -0.225 0.000 1.052 44 K CA 0.773 56.953 56.287 -0.178 0.000 0.965 44 K CB 0.240 32.665 32.500 -0.126 0.000 0.746 44 K HN 0.576 nan 8.250 nan 0.000 0.457 45 S N -0.958 114.533 115.700 -0.347 0.000 2.565 45 S HA 0.260 4.703 4.470 -0.046 0.000 0.274 45 S C -1.110 173.264 174.600 -0.377 0.000 1.144 45 S CA -1.048 56.944 58.200 -0.347 0.000 0.849 45 S CB 1.854 64.753 63.200 -0.502 0.000 1.103 45 S HN -0.020 nan 8.310 nan 0.000 0.455 46 T N 1.938 116.329 114.554 -0.271 0.000 2.840 46 T HA 0.600 4.923 4.350 -0.046 0.000 0.287 46 T C -1.155 173.451 174.700 -0.156 0.000 0.991 46 T CA -0.310 61.660 62.100 -0.218 0.000 0.964 46 T CB 0.555 69.311 68.868 -0.187 0.000 0.954 46 T HN 0.543 nan 8.240 nan 0.000 0.438 47 I N 3.581 124.070 120.570 -0.134 0.000 2.405 47 I HA 0.359 4.501 4.170 -0.046 0.000 0.280 47 I C 0.309 176.333 176.117 -0.155 0.000 1.027 47 I CA -0.552 60.684 61.300 -0.105 0.000 1.161 47 I CB 1.133 39.103 38.000 -0.049 0.000 1.300 47 I HN 0.330 nan 8.210 nan 0.000 0.463 48 K N 4.245 124.517 120.400 -0.213 0.000 2.185 48 K HA 0.724 5.016 4.320 -0.046 0.000 0.271 48 K C -0.690 175.745 176.600 -0.276 0.000 1.013 48 K CA -0.067 55.979 56.287 -0.401 0.000 0.943 48 K CB 0.785 33.044 32.500 -0.401 0.000 0.998 48 K HN 0.623 nan 8.250 nan 0.000 0.468 49 T N 2.094 116.475 114.554 -0.287 0.000 2.889 49 T HA 0.137 4.459 4.350 -0.046 0.000 0.315 49 T C -1.616 173.043 174.700 -0.070 0.000 1.291 49 T CA -0.760 61.255 62.100 -0.141 0.000 1.028 49 T CB 1.672 70.536 68.868 -0.006 0.000 1.235 49 T HN 0.600 nan 8.240 nan 0.000 0.491 50 Q N 1.443 121.171 119.800 -0.120 0.000 2.331 50 Q HA 0.370 4.682 4.340 -0.046 0.000 0.267 50 Q C -1.306 174.602 176.000 -0.153 0.000 1.006 50 Q CA -0.702 55.045 55.803 -0.094 0.000 0.818 50 Q CB 0.938 29.648 28.738 -0.046 0.000 1.276 50 Q HN 0.696 nan 8.270 nan 0.000 0.450 51 H N 3.618 122.655 119.070 -0.056 0.000 2.459 51 H HA 0.364 4.892 4.556 -0.047 0.000 0.332 51 H C -1.460 173.709 175.328 -0.265 0.000 1.094 51 H CA -0.284 55.679 56.048 -0.140 0.000 1.224 51 H CB 1.217 30.949 29.762 -0.050 0.000 1.449 51 H HN 0.558 nan 8.280 nan 0.000 0.484 52 F N 4.023 123.662 119.950 -0.518 0.000 2.547 52 F HA 0.436 4.934 4.527 -0.048 0.000 0.316 52 F C -1.998 173.435 175.800 -0.610 0.000 1.121 52 F CA -0.918 56.817 58.000 -0.442 0.000 0.911 52 F CB 0.921 39.797 39.000 -0.207 0.000 1.179 52 F HN 0.271 nan 8.300 nan 0.000 0.443 53 F N 2.537 122.021 119.950 -0.777 0.000 2.577 53 F HA 0.758 5.257 4.527 -0.048 0.000 0.318 53 F C -0.370 174.938 175.800 -0.820 0.000 1.065 53 F CA -0.913 56.765 58.000 -0.536 0.000 0.929 53 F CB 2.496 41.343 39.000 -0.255 0.000 1.237 53 F HN 0.339 nan 8.300 nan 0.000 0.468 54 S N 2.230 117.792 115.700 -0.231 0.000 2.626 54 S HA 0.538 4.980 4.470 -0.046 0.000 0.275 54 S C -1.373 173.022 174.600 -0.342 0.000 1.175 54 S CA -0.490 57.482 58.200 -0.380 0.000 0.982 54 S CB 1.385 64.367 63.200 -0.364 0.000 1.093 54 S HN 0.363 nan 8.310 nan 0.000 0.472 55 L N 2.944 123.879 121.223 -0.481 0.000 2.379 55 L HA 0.696 5.008 4.340 -0.046 0.000 0.269 55 L C -1.017 175.396 176.870 -0.762 0.000 1.084 55 L CA 0.204 54.801 54.840 -0.405 0.000 0.802 55 L CB 0.269 42.102 42.059 -0.375 0.000 1.175 55 L HN 0.591 nan 8.230 nan 0.000 0.448 56 F N 0.669 120.768 119.950 0.248 0.000 2.556 56 F HA 0.419 4.919 4.527 -0.044 0.000 0.314 56 F C -0.478 175.669 175.800 0.578 0.000 1.106 56 F CA -0.744 57.456 58.000 0.333 0.000 0.911 56 F CB 1.562 40.637 39.000 0.125 0.000 1.190 56 F HN 0.432 nan 8.300 nan 0.000 0.448 57 H N 2.218 121.628 119.070 0.567 0.000 3.013 57 H HA 0.357 4.885 4.556 -0.046 0.000 0.326 57 H C -0.702 174.608 175.328 -0.030 0.000 0.973 57 H CA -0.662 55.504 56.048 0.198 0.000 1.369 57 H CB 0.946 30.770 29.762 0.103 0.000 1.598 57 H HN 0.682 nan 8.280 nan 0.000 0.518 58 Q N 3.845 123.290 119.800 -0.592 0.000 2.481 58 Q HA -0.167 4.145 4.340 -0.046 0.000 0.283 58 Q C 0.740 176.514 176.000 -0.377 0.000 1.292 58 Q CA 0.872 56.360 55.803 -0.526 0.000 0.819 58 Q CB -1.541 26.823 28.738 -0.622 0.000 1.202 58 Q HN 1.330 nan 8.270 nan 0.000 0.446 59 G N 0.031 108.458 108.800 -0.622 0.000 2.225 59 G HA2 -0.338 3.595 3.960 -0.046 0.000 0.267 59 G HA3 -0.338 3.595 3.960 -0.046 0.000 0.267 59 G C -0.206 174.483 174.900 -0.351 0.000 1.024 59 G CA 1.060 45.562 45.100 -0.995 0.000 0.784 59 G HN 0.290 nan 8.290 nan 0.000 0.507 60 K N -0.923 119.408 120.400 -0.115 0.000 2.422 60 K HA 0.671 4.964 4.320 -0.046 0.000 0.251 60 K C -0.089 176.775 176.600 0.441 0.000 0.933 60 K CA -0.895 55.524 56.287 0.220 0.000 0.798 60 K CB 3.154 35.765 32.500 0.185 0.000 1.238 60 K HN 0.286 nan 8.250 nan 0.000 0.428 61 V N 4.115 124.324 119.914 0.490 0.000 2.732 61 V HA 0.395 4.487 4.120 -0.046 0.000 0.297 61 V C -0.491 175.708 176.094 0.175 0.000 1.060 61 V CA 0.329 62.731 62.300 0.171 0.000 1.038 61 V CB 0.440 32.395 31.823 0.220 0.000 1.003 61 V HN 0.829 nan 8.190 nan 0.000 0.481 62 F N 4.490 124.399 119.950 -0.069 0.000 3.031 62 F HA 0.578 5.076 4.527 -0.047 0.000 0.365 62 F C -0.687 175.103 175.800 -0.017 0.000 1.128 62 F CA -0.824 57.105 58.000 -0.119 0.000 1.068 62 F CB -0.042 38.978 39.000 0.033 0.000 1.280 62 F HN 0.405 nan 8.300 nan 0.000 0.529 63 F N 1.150 120.873 119.950 -0.378 0.000 2.688 63 F HA 0.735 5.233 4.527 -0.048 0.000 0.308 63 F C -1.498 174.290 175.800 -0.019 0.000 1.117 63 F CA -0.933 57.026 58.000 -0.068 0.000 0.976 63 F CB 1.771 40.592 39.000 -0.298 0.000 1.291 63 F HN -0.096 nan 8.300 nan 0.000 0.439 64 S N 3.977 119.092 115.700 -0.976 0.000 2.537 64 S HA 0.795 5.237 4.470 -0.046 0.000 0.271 64 S C -2.287 171.739 174.600 -0.957 0.000 1.148 64 S CA -0.588 57.030 58.200 -0.969 0.000 0.868 64 S CB 2.029 64.862 63.200 -0.610 0.000 1.115 64 S HN 0.862 nan 8.310 nan 0.000 0.461 65 L N 2.143 122.970 121.223 -0.660 0.000 2.431 65 L HA 0.710 5.022 4.340 -0.046 0.000 0.266 65 L C -1.060 175.802 176.870 -0.012 0.000 0.978 65 L CA -0.131 54.565 54.840 -0.240 0.000 0.822 65 L CB 1.858 43.865 42.059 -0.086 0.000 1.310 65 L HN 0.819 nan 8.230 nan 0.000 0.409 66 E N 4.371 124.591 120.200 0.033 0.000 2.235 66 E HA 0.614 4.936 4.350 -0.046 0.000 0.252 66 E C -2.004 174.503 176.600 -0.156 0.000 0.886 66 E CA -0.580 55.825 56.400 0.009 0.000 0.767 66 E CB 1.589 31.301 29.700 0.020 0.000 1.205 66 E HN 0.536 nan 8.360 nan 0.000 0.421 67 V N 4.989 124.813 119.914 -0.149 0.000 2.604 67 V HA 0.377 4.470 4.120 -0.046 0.000 0.305 67 V C -1.127 174.827 176.094 -0.232 0.000 1.043 67 V CA -0.740 61.469 62.300 -0.152 0.000 0.888 67 V CB 1.343 33.200 31.823 0.058 0.000 0.995 67 V HN 0.578 nan 8.190 nan 0.000 0.429 68 Y N 2.683 123.098 120.300 0.192 0.000 2.330 68 Y HA 0.622 5.143 4.550 -0.049 0.000 0.336 68 Y C 0.109 176.097 175.900 0.147 0.000 1.036 68 Y CA -0.859 57.343 58.100 0.170 0.000 1.125 68 Y CB 1.819 40.444 38.460 0.275 0.000 1.194 68 Y HN 0.344 nan 8.280 nan 0.000 0.469 69 V N 4.461 124.439 119.914 0.107 0.000 2.370 69 V HA 0.321 4.413 4.120 -0.046 0.000 0.283 69 V C -1.032 174.928 176.094 -0.223 0.000 1.023 69 V CA -1.199 61.085 62.300 -0.026 0.000 0.857 69 V CB 0.458 32.143 31.823 -0.231 0.000 0.985 69 V HN 0.593 nan 8.190 nan 0.000 0.443 70 Y N 3.072 123.348 120.300 -0.040 0.000 2.328 70 Y HA 0.593 5.115 4.550 -0.047 0.000 0.337 70 Y C -0.015 175.818 175.900 -0.111 0.000 0.966 70 Y CA -0.948 57.106 58.100 -0.077 0.000 1.136 70 Y CB 2.056 40.504 38.460 -0.019 0.000 1.170 70 Y HN 0.386 nan 8.280 nan 0.000 0.470 71 V N 3.652 123.548 119.914 -0.030 0.000 2.313 71 V HA 0.304 4.397 4.120 -0.046 0.000 0.278 71 V C 0.020 176.054 176.094 -0.101 0.000 1.017 71 V CA -0.621 61.652 62.300 -0.045 0.000 0.823 71 V CB 1.060 32.855 31.823 -0.047 0.000 1.010 71 V HN 0.786 nan 8.190 nan 0.000 0.443 72 T N 6.647 121.133 114.554 -0.113 0.000 2.882 72 T HA 0.649 4.971 4.350 -0.046 0.000 0.287 72 T C -0.239 174.243 174.700 -0.363 0.000 0.992 72 T CA -0.180 61.737 62.100 -0.306 0.000 1.076 72 T CB 0.753 69.372 68.868 -0.414 0.000 0.961 72 T HN 0.403 nan 8.240 nan 0.000 0.490 73 L N 3.440 124.347 121.223 -0.527 0.000 2.345 73 L HA 0.368 4.680 4.340 -0.046 0.000 0.274 73 L C -0.033 176.584 176.870 -0.421 0.000 0.999 73 L CA -0.693 53.927 54.840 -0.366 0.000 0.849 73 L CB 1.307 43.145 42.059 -0.368 0.000 1.220 73 L HN 0.844 nan 8.230 nan 0.000 0.422 74 W N 1.051 122.319 121.300 -0.053 0.000 2.576 74 W HA 0.039 4.671 4.660 -0.047 0.000 0.275 74 W C 0.735 177.238 176.519 -0.026 0.000 1.241 74 W CA 0.185 57.507 57.345 -0.038 0.000 1.328 74 W CB 0.181 29.627 29.460 -0.024 0.000 1.092 74 W HN 0.642 nan 8.180 nan 0.000 0.586 75 D N -3.447 117.066 120.400 0.188 0.000 3.213 75 D HA -0.041 4.572 4.640 -0.046 0.000 0.357 75 D C 0.772 177.130 176.300 0.097 0.000 1.446 75 D CA -0.509 53.559 54.000 0.113 0.000 0.893 75 D CB 0.039 40.908 40.800 0.115 0.000 1.466 75 D HN -0.033 nan 8.370 nan 0.000 0.541 76 E N -0.556 119.695 120.200 0.085 0.000 2.136 76 E HA -0.131 4.191 4.350 -0.046 0.000 0.208 76 E C 1.036 177.688 176.600 0.087 0.000 1.035 76 E CA 2.280 58.728 56.400 0.081 0.000 0.838 76 E CB -0.227 29.514 29.700 0.068 0.000 0.748 76 E HN 0.482 nan 8.360 nan 0.000 0.459 77 A N 0.269 123.144 122.820 0.091 0.000 2.665 77 A HA 0.080 4.373 4.320 -0.046 0.000 0.268 77 A C -0.369 177.281 177.584 0.110 0.000 1.044 77 A CA -0.465 51.628 52.037 0.093 0.000 0.993 77 A CB 0.710 19.754 19.000 0.074 0.000 1.229 77 A HN 0.001 nan 8.150 nan 0.000 0.576 78 D N 1.658 122.142 120.400 0.139 0.000 2.441 78 D HA 0.645 5.258 4.640 -0.046 0.000 0.221 78 D C 0.144 176.646 176.300 0.337 0.000 1.156 78 D CA 0.764 54.877 54.000 0.188 0.000 0.896 78 D CB 0.758 41.659 40.800 0.168 0.000 1.028 78 D HN 0.474 nan 8.370 nan 0.000 0.509 79 A N 3.288 126.275 122.820 0.277 0.000 2.483 79 A HA 0.864 5.157 4.320 -0.046 0.000 0.286 79 A C -0.810 176.938 177.584 0.273 0.000 1.207 79 A CA -0.668 51.528 52.037 0.266 0.000 0.764 79 A CB 1.594 20.679 19.000 0.141 0.000 1.341 79 A HN 0.449 nan 8.150 nan 0.000 0.428 80 E N -0.332 119.994 120.200 0.210 0.000 2.748 80 E HA 0.366 4.688 4.350 -0.046 0.000 0.320 80 E C -1.292 175.379 176.600 0.117 0.000 0.996 80 E CA -0.447 56.068 56.400 0.192 0.000 0.835 80 E CB 0.994 30.900 29.700 0.344 0.000 1.265 80 E HN 0.835 nan 8.360 nan 0.000 0.420 81 R N 3.998 124.549 120.500 0.085 0.000 2.711 81 R HA 0.777 5.089 4.340 -0.046 0.000 0.284 81 R C -1.211 175.143 176.300 0.089 0.000 0.968 81 R CA -1.008 55.133 56.100 0.067 0.000 0.924 81 R CB 1.696 32.019 30.300 0.039 0.000 1.162 81 R HN 0.390 nan 8.270 nan 0.000 0.465 82 L N 3.363 124.660 121.223 0.124 0.000 2.406 82 L HA 0.538 4.850 4.340 -0.046 0.000 0.272 82 L C -1.336 175.665 176.870 0.219 0.000 0.980 82 L CA -0.869 54.076 54.840 0.175 0.000 0.831 82 L CB 1.746 43.932 42.059 0.213 0.000 1.253 82 L HN 0.714 nan 8.230 nan 0.000 0.406 83 I N 5.002 125.673 120.570 0.169 0.000 2.321 83 I HA 0.265 4.408 4.170 -0.046 0.000 0.291 83 I C -0.960 175.270 176.117 0.189 0.000 0.998 83 I CA -0.388 61.008 61.300 0.161 0.000 1.227 83 I CB 1.370 39.416 38.000 0.078 0.000 1.368 83 I HN 0.476 nan 8.210 nan 0.000 0.466 84 F N 8.052 128.043 119.950 0.068 0.000 2.458 84 F HA 0.568 5.065 4.527 -0.050 0.000 0.336 84 F C -0.807 174.972 175.800 -0.034 0.000 1.114 84 F CA -0.796 57.144 58.000 -0.100 0.000 0.987 84 F CB 1.376 40.260 39.000 -0.193 0.000 1.130 84 F HN 0.021 nan 8.300 nan 0.000 0.458 85 V N 6.406 125.775 119.914 -0.908 0.000 2.328 85 V HA 0.252 4.344 4.120 -0.046 0.000 0.278 85 V C 0.416 175.869 176.094 -1.068 0.000 1.021 85 V CA -0.062 61.782 62.300 -0.759 0.000 0.838 85 V CB 0.631 32.164 31.823 -0.483 0.000 0.999 85 V HN 1.016 nan 8.190 nan 0.000 0.447 86 S N 3.881 119.123 115.700 -0.764 0.000 2.398 86 S HA 0.273 4.715 4.470 -0.046 0.000 0.220 86 S C 0.539 174.954 174.600 -0.308 0.000 1.046 86 S CA 0.694 58.587 58.200 -0.511 0.000 0.953 86 S CB 0.206 63.391 63.200 -0.025 0.000 0.856 86 S HN 0.750 nan 8.310 nan 0.000 0.506 87 K N 0.098 120.381 120.400 -0.195 0.000 2.525 87 K HA 0.675 4.967 4.320 -0.046 0.000 0.254 87 K C -1.611 175.008 176.600 0.032 0.000 0.934 87 K CA -0.541 55.650 56.287 -0.159 0.000 0.802 87 K CB 2.160 34.538 32.500 -0.204 0.000 1.295 87 K HN 0.210 nan 8.250 nan 0.000 0.433 88 A N 1.905 124.839 122.820 0.190 0.000 2.435 88 A HA 0.764 5.057 4.320 -0.046 0.000 0.304 88 A C -1.614 176.122 177.584 0.254 0.000 1.064 88 A CA -0.444 51.728 52.037 0.225 0.000 0.727 88 A CB 1.662 20.944 19.000 0.469 0.000 1.284 88 A HN 0.686 nan 8.150 nan 0.000 0.415 89 D N -0.369 120.134 120.400 0.172 0.000 2.654 89 D HA 0.641 5.253 4.640 -0.046 0.000 0.231 89 D C -0.810 175.801 176.300 0.519 0.000 1.239 89 D CA 0.404 54.545 54.000 0.235 0.000 0.790 89 D CB 2.151 42.972 40.800 0.036 0.000 1.480 89 D HN 0.814 nan 8.370 nan 0.000 0.442 90 T N -0.591 114.239 114.554 0.460 0.000 2.901 90 T HA 0.584 4.906 4.350 -0.046 0.000 0.293 90 T C 0.268 174.961 174.700 -0.011 0.000 1.084 90 T CA -0.778 61.508 62.100 0.311 0.000 1.008 90 T CB 1.505 70.469 68.868 0.160 0.000 1.170 90 T HN 0.338 nan 8.240 nan 0.000 0.509 91 N N -0.877 117.596 118.700 -0.377 0.000 2.160 91 N HA 0.262 4.974 4.740 -0.046 0.000 0.226 91 N C 1.360 176.549 175.510 -0.535 0.000 1.256 91 N CA 0.163 52.895 53.050 -0.528 0.000 0.890 91 N CB 0.044 38.029 38.487 -0.837 0.000 1.116 91 N HN 1.401 nan 8.380 nan 0.000 0.517 92 G N 0.192 108.840 108.800 -0.254 0.000 2.187 92 G HA2 -0.341 3.591 3.960 -0.046 0.000 0.261 92 G HA3 -0.341 3.591 3.960 -0.046 0.000 0.261 92 G C -0.335 174.507 174.900 -0.097 0.000 1.000 92 G CA 0.748 45.744 45.100 -0.174 0.000 0.718 92 G HN 0.403 nan 8.290 nan 0.000 0.519 93 Y N -0.435 119.876 120.300 0.017 0.000 2.625 93 Y HA 0.466 4.990 4.550 -0.043 0.000 0.285 93 Y C 1.698 177.614 175.900 0.027 0.000 1.168 93 Y CA -1.503 56.619 58.100 0.038 0.000 1.250 93 Y CB -0.460 38.048 38.460 0.079 0.000 1.130 93 Y HN 0.352 nan 8.280 nan 0.000 0.526 94 C N 1.621 120.950 119.300 0.048 0.000 2.435 94 C HA 0.233 4.665 4.460 -0.046 0.000 0.375 94 C C 1.615 176.547 174.990 -0.096 0.000 1.281 94 C CA -0.423 58.481 59.018 -0.191 0.000 1.963 94 C CB -0.177 27.132 27.740 -0.719 0.000 2.490 94 C HN 0.533 nan 8.230 nan 0.000 0.557 95 N N 2.252 120.962 118.700 0.016 0.000 2.135 95 N HA -0.050 4.663 4.740 -0.046 0.000 0.186 95 N C 1.062 176.524 175.510 -0.079 0.000 1.027 95 N CA 1.088 54.158 53.050 0.032 0.000 0.849 95 N CB -0.390 38.189 38.487 0.154 0.000 1.002 95 N HN 0.758 nan 8.380 nan 0.000 0.425 96 T N 0.358 114.753 114.554 -0.265 0.000 2.770 96 T HA 0.189 4.511 4.350 -0.046 0.000 0.281 96 T C 0.046 174.590 174.700 -0.260 0.000 0.981 96 T CA -0.520 61.413 62.100 -0.278 0.000 0.955 96 T CB 0.992 69.610 68.868 -0.417 0.000 1.060 96 T HN -0.019 nan 8.240 nan 0.000 0.531 97 R N 1.032 121.431 120.500 -0.168 0.000 2.562 97 R HA 0.644 4.956 4.340 -0.046 0.000 0.298 97 R C -1.301 174.927 176.300 -0.120 0.000 0.961 97 R CA -0.638 55.376 56.100 -0.143 0.000 0.881 97 R CB 1.280 31.521 30.300 -0.098 0.000 1.159 97 R HN 0.576 nan 8.270 nan 0.000 0.450 98 V N -0.410 119.426 119.914 -0.131 0.000 3.114 98 V HA 0.454 4.546 4.120 -0.046 0.000 0.308 98 V C -0.430 175.596 176.094 -0.112 0.000 1.168 98 V CA -0.969 61.257 62.300 -0.123 0.000 1.015 98 V CB 1.870 33.601 31.823 -0.154 0.000 1.050 98 V HN 0.738 nan 8.190 nan 0.000 0.433 99 S N 1.397 117.029 115.700 -0.113 0.000 3.072 99 S HA 0.215 4.657 4.470 -0.046 0.000 0.306 99 S C 1.032 175.569 174.600 -0.104 0.000 1.207 99 S CA -0.003 58.146 58.200 -0.085 0.000 1.008 99 S CB -0.178 62.976 63.200 -0.077 0.000 1.390 99 S HN 0.874 nan 8.310 nan 0.000 0.523 100 V N 5.888 125.740 119.914 -0.103 0.000 2.439 100 V HA -0.231 3.861 4.120 -0.046 0.000 0.253 100 V C 2.771 178.859 176.094 -0.011 0.000 1.074 100 V CA 2.387 64.571 62.300 -0.193 0.000 1.076 100 V CB -0.837 30.876 31.823 -0.183 0.000 0.664 100 V HN 0.845 nan 8.190 nan 0.000 0.461 101 R N 0.127 120.738 120.500 0.186 0.000 2.096 101 R HA -0.178 4.134 4.340 -0.046 0.000 0.235 101 R C 1.735 177.893 176.300 -0.237 0.000 1.127 101 R CA 2.128 58.194 56.100 -0.057 0.000 0.968 101 R CB -0.326 29.982 30.300 0.012 0.000 0.861 101 R HN 0.537 nan 8.270 nan 0.000 0.440 102 D N 0.287 120.604 120.400 -0.139 0.000 2.271 102 D HA 0.004 4.616 4.640 -0.046 0.000 0.206 102 D C 2.046 178.243 176.300 -0.171 0.000 0.967 102 D CA 0.582 54.503 54.000 -0.132 0.000 0.867 102 D CB 0.129 40.883 40.800 -0.077 0.000 0.960 102 D HN 0.319 nan 8.370 nan 0.000 0.509 103 I N 1.318 121.759 120.570 -0.215 0.000 2.113 103 I HA -0.254 3.888 4.170 -0.046 0.000 0.238 103 I C 2.390 178.372 176.117 -0.225 0.000 1.070 103 I CA 1.157 62.304 61.300 -0.255 0.000 1.332 103 I CB -0.584 37.182 38.000 -0.389 0.000 1.044 103 I HN -0.049 nan 8.210 nan 0.000 0.402 104 T N 0.935 115.359 114.554 -0.217 0.000 2.684 104 T HA -0.269 4.054 4.350 -0.046 0.000 0.267 104 T C 1.914 176.497 174.700 -0.195 0.000 1.036 104 T CA 1.836 63.856 62.100 -0.133 0.000 1.148 104 T CB -0.307 68.450 68.868 -0.185 0.000 0.863 104 T HN 0.344 nan 8.240 nan 0.000 0.436 105 K N 0.728 120.975 120.400 -0.255 0.000 2.009 105 K HA -0.134 4.159 4.320 -0.046 0.000 0.210 105 K C 2.247 178.729 176.600 -0.197 0.000 1.049 105 K CA 1.291 57.452 56.287 -0.211 0.000 0.929 105 K CB -0.328 32.045 32.500 -0.212 0.000 0.714 105 K HN 0.149 nan 8.250 nan 0.000 0.440 106 I N 2.176 122.622 120.570 -0.206 0.000 2.068 106 I HA -0.327 3.815 4.170 -0.046 0.000 0.238 106 I C 2.528 178.404 176.117 -0.402 0.000 1.046 106 I CA 1.515 62.655 61.300 -0.267 0.000 1.306 106 I CB -0.938 36.955 38.000 -0.179 0.000 1.023 106 I HN 0.307 nan 8.210 nan 0.000 0.399 107 I N 0.267 120.623 120.570 -0.357 0.000 2.236 107 I HA -0.362 3.780 4.170 -0.046 0.000 0.249 107 I C 2.545 178.472 176.117 -0.317 0.000 1.102 107 I CA 1.429 62.469 61.300 -0.434 0.000 1.365 107 I CB -0.374 37.282 38.000 -0.573 0.000 1.051 107 I HN 0.243 nan 8.210 nan 0.000 0.420 108 L N -0.142 120.938 121.223 -0.238 0.000 2.109 108 L HA -0.164 4.148 4.340 -0.046 0.000 0.207 108 L C 2.578 179.331 176.870 -0.195 0.000 1.086 108 L CA 1.106 55.850 54.840 -0.160 0.000 0.760 108 L CB -0.578 41.442 42.059 -0.065 0.000 0.910 108 L HN 0.231 nan 8.230 nan 0.000 0.437 109 E N 0.030 120.075 120.200 -0.257 0.000 2.048 109 E HA -0.304 4.018 4.350 -0.046 0.000 0.202 109 E C 2.066 178.460 176.600 -0.344 0.000 1.021 109 E CA 2.076 58.309 56.400 -0.278 0.000 0.825 109 E CB -0.260 29.214 29.700 -0.377 0.000 0.756 109 E HN 0.371 nan 8.360 nan 0.000 0.454 110 F N 1.608 121.108 119.950 -0.750 0.000 2.091 110 F HA -0.208 4.291 4.527 -0.047 0.000 0.299 110 F C 2.099 177.744 175.800 -0.258 0.000 1.103 110 F CA 1.424 59.061 58.000 -0.604 0.000 1.228 110 F CB -0.403 38.207 39.000 -0.650 0.000 0.984 110 F HN -0.052 nan 8.300 nan 0.000 0.477 111 I N 0.030 120.250 120.570 -0.582 0.000 2.700 111 I HA -0.280 3.862 4.170 -0.046 0.000 0.261 111 I C 2.085 177.995 176.117 -0.344 0.000 1.219 111 I CA 0.958 61.917 61.300 -0.568 0.000 1.463 111 I CB -0.446 37.347 38.000 -0.346 0.000 1.092 111 I HN 0.259 nan 8.210 nan 0.000 0.452 112 L N -0.109 120.958 121.223 -0.260 0.000 2.375 112 L HA -0.058 4.255 4.340 -0.046 0.000 0.215 112 L C 2.526 179.303 176.870 -0.156 0.000 1.108 112 L CA 0.837 55.576 54.840 -0.168 0.000 0.830 112 L CB -0.210 41.770 42.059 -0.132 0.000 0.959 112 L HN 0.266 nan 8.230 nan 0.000 0.457 113 S N -0.680 114.923 115.700 -0.161 0.000 2.527 113 S HA 0.116 4.558 4.470 -0.046 0.000 0.222 113 S C 0.911 175.453 174.600 -0.098 0.000 0.985 113 S CA -0.297 57.861 58.200 -0.070 0.000 0.921 113 S CB -0.425 62.813 63.200 0.064 0.000 0.772 113 S HN 0.185 nan 8.310 nan 0.000 0.529 114 I N 3.434 123.875 120.570 -0.215 0.000 2.668 114 I HA 0.027 4.169 4.170 -0.046 0.000 0.285 114 I C 0.366 176.438 176.117 -0.075 0.000 1.168 114 I CA -0.014 61.155 61.300 -0.218 0.000 1.424 114 I CB 0.232 38.047 38.000 -0.308 0.000 1.377 114 I HN 0.204 nan 8.210 nan 0.000 0.560 115 D N 10.402 130.764 120.400 -0.064 0.000 2.382 115 D HA 0.044 4.656 4.640 -0.046 0.000 0.259 115 D C -1.366 174.942 176.300 0.013 0.000 1.224 115 D CA -1.852 52.159 54.000 0.018 0.000 0.894 115 D CB 1.326 42.204 40.800 0.130 0.000 1.127 115 D HN 0.282 nan 8.370 nan 0.000 0.487 116 P HA -0.146 nan 4.420 nan 0.000 0.224 116 P C 0.676 178.086 177.300 0.184 0.000 1.142 116 P CA 0.709 63.939 63.100 0.216 0.000 0.778 116 P CB 0.350 32.140 31.700 0.150 0.000 0.764 117 N N -1.194 117.562 118.700 0.094 0.000 2.457 117 N HA -0.141 4.571 4.740 -0.046 0.000 0.180 117 N C 1.689 177.141 175.510 -0.097 0.000 1.050 117 N CA 0.437 53.552 53.050 0.108 0.000 0.906 117 N CB -0.624 38.020 38.487 0.261 0.000 0.968 117 N HN 0.239 nan 8.380 nan 0.000 0.445 118 Y N 1.229 121.107 120.300 -0.703 0.000 2.128 118 Y HA -0.257 4.265 4.550 -0.047 0.000 0.284 118 Y C 1.383 176.959 175.900 -0.540 0.000 1.154 118 Y CA 1.670 59.143 58.100 -1.045 0.000 1.149 118 Y CB -0.469 37.266 38.460 -1.208 0.000 0.976 118 Y HN 0.000 nan 8.280 nan 0.000 0.505 119 Y N -0.464 119.808 120.300 -0.047 0.000 2.632 119 Y HA -0.038 4.485 4.550 -0.046 0.000 0.301 119 Y C 1.781 177.660 175.900 -0.035 0.000 1.172 119 Y CA 0.606 58.678 58.100 -0.047 0.000 1.328 119 Y CB -0.234 38.246 38.460 0.034 0.000 1.016 119 Y HN 0.175 nan 8.280 nan 0.000 0.529 120 L N -1.161 120.116 121.223 0.089 0.000 2.556 120 L HA -0.011 4.302 4.340 -0.046 0.000 0.226 120 L C 1.792 178.718 176.870 0.093 0.000 1.089 120 L CA 0.160 55.104 54.840 0.173 0.000 0.864 120 L CB -0.192 41.999 42.059 0.220 0.000 1.067 120 L HN 0.230 nan 8.230 nan 0.000 0.477 121 Q N 0.900 120.707 119.800 0.011 0.000 1.708 121 Q HA -0.125 4.187 4.340 -0.046 0.000 0.378 121 Q C 0.298 176.265 176.000 -0.055 0.000 1.010 121 Q CA 1.334 57.132 55.803 -0.008 0.000 0.892 121 Q CB -0.132 28.594 28.738 -0.019 0.000 0.954 121 Q HN 0.266 nan 8.270 nan 0.000 0.405 122 K N 0.783 121.131 120.400 -0.087 0.000 2.130 122 K HA 0.478 4.770 4.320 -0.046 0.000 0.268 122 K C -1.177 175.305 176.600 -0.197 0.000 0.983 122 K CA -0.303 55.909 56.287 -0.124 0.000 0.893 122 K CB 2.124 34.580 32.500 -0.074 0.000 1.066 122 K HN 0.020 nan 8.250 nan 0.000 0.450 123 V N 2.822 122.585 119.914 -0.250 0.000 2.532 123 V HA 0.132 4.224 4.120 -0.046 0.000 0.294 123 V C -0.305 175.601 176.094 -0.314 0.000 1.036 123 V CA -1.008 61.173 62.300 -0.199 0.000 0.876 123 V CB 1.633 33.475 31.823 0.033 0.000 1.012 123 V HN 0.678 nan 8.190 nan 0.000 0.432 124 K N 6.804 126.956 120.400 -0.415 0.000 2.361 124 K HA 0.204 4.497 4.320 -0.046 0.000 0.283 124 K C -2.340 174.185 176.600 -0.125 0.000 1.078 124 K CA -1.040 55.024 56.287 -0.372 0.000 1.041 124 K CB 0.621 32.943 32.500 -0.296 0.000 0.932 124 K HN 0.323 nan 8.250 nan 0.000 0.462 125 P HA -0.072 nan 4.420 nan 0.000 0.271 125 P C -0.354 176.951 177.300 0.008 0.000 1.238 125 P CA 0.043 63.149 63.100 0.010 0.000 0.794 125 P CB 0.663 32.386 31.700 0.040 0.000 0.959 126 A N 0.834 123.664 122.820 0.015 0.000 2.123 126 A HA 0.177 4.469 4.320 -0.046 0.000 0.214 126 A C 0.856 178.449 177.584 0.016 0.000 1.152 126 A CA 0.875 52.919 52.037 0.011 0.000 0.728 126 A CB -0.648 18.361 19.000 0.015 0.000 0.814 126 A HN 0.563 nan 8.150 nan 0.000 0.464 127 I N 0.341 120.924 120.570 0.022 0.000 2.715 127 I HA 0.217 4.359 4.170 -0.046 0.000 0.278 127 I C -0.518 175.614 176.117 0.025 0.000 1.388 127 I CA -0.780 60.532 61.300 0.021 0.000 1.129 127 I CB 0.780 38.789 38.000 0.014 0.000 1.422 127 I HN 0.418 nan 8.210 nan 0.000 0.436 128 R N 4.283 124.801 120.500 0.029 0.000 2.531 128 R HA 0.579 4.891 4.340 -0.046 0.000 0.260 128 R C 0.170 176.482 176.300 0.019 0.000 1.144 128 R CA -0.544 55.575 56.100 0.032 0.000 1.171 128 R CB 0.850 31.177 30.300 0.044 0.000 1.199 128 R HN 0.493 nan 8.270 nan 0.000 0.594 135 P HA 0.677 nan 4.420 nan 0.000 0.323 135 P C -0.397 176.899 177.300 -0.006 0.000 1.363 135 P CA -0.030 63.067 63.100 -0.006 0.000 0.851 135 P CB -0.057 31.640 31.700 -0.004 0.000 2.110 136 E N -1.441 118.755 120.200 -0.005 0.000 2.442 136 E HA -0.109 4.213 4.350 -0.046 0.000 0.256 136 E C -1.367 175.229 176.600 -0.006 0.000 1.095 136 E CA 0.235 56.632 56.400 -0.005 0.000 0.747 136 E CB -1.914 27.783 29.700 -0.006 0.000 1.310 136 E HN 0.352 nan 8.360 nan 0.000 0.396 137 L N 1.425 122.645 121.223 -0.005 0.000 2.305 137 L HA 0.511 4.823 4.340 -0.046 0.000 0.284 137 L C 0.637 177.505 176.870 -0.003 0.000 1.013 137 L CA -1.033 53.804 54.840 -0.006 0.000 0.819 137 L CB 0.954 43.009 42.059 -0.006 0.000 1.227 137 L HN 0.144 nan 8.230 nan 0.000 0.417 138 I N 3.080 123.648 120.570 -0.003 0.000 2.529 138 I HA 0.268 4.410 4.170 -0.046 0.000 0.284 138 I C 0.462 176.579 176.117 0.000 0.000 1.082 138 I CA 0.319 61.618 61.300 -0.001 0.000 1.406 138 I CB 1.132 39.132 38.000 -0.001 0.000 1.405 138 I HN 0.684 nan 8.210 nan 0.000 0.548 139 S N 3.355 119.056 115.700 0.002 0.000 2.636 139 S HA 0.498 4.940 4.470 -0.046 0.000 0.268 139 S C 0.335 174.937 174.600 0.004 0.000 1.159 139 S CA -0.332 57.870 58.200 0.003 0.000 0.815 139 S CB 1.273 64.475 63.200 0.003 0.000 1.130 139 S HN 0.688 nan 8.310 nan 0.000 0.471 140 A N 0.071 122.894 122.820 0.005 0.000 2.194 140 A HA 0.333 4.625 4.320 -0.046 0.000 0.220 140 A C 1.382 178.968 177.584 0.003 0.000 1.162 140 A CA 1.525 53.565 52.037 0.004 0.000 0.674 140 A CB -1.181 17.822 19.000 0.005 0.000 0.789 140 A HN 1.753 nan 8.150 nan 0.000 0.470 141 A N 0.100 122.922 122.820 0.002 0.000 3.173 141 A HA 0.592 4.884 4.320 -0.046 0.000 0.304 141 A C 0.003 177.588 177.584 0.001 0.000 1.318 141 A CA -0.127 51.911 52.037 0.001 0.000 1.069 141 A CB -0.234 18.766 19.000 0.001 0.000 1.147 141 A HN 0.249 nan 8.150 nan 0.000 0.547 142 S N 0.713 116.414 115.700 0.001 0.000 2.614 142 S HA 0.322 4.765 4.470 -0.046 0.000 0.259 142 S C 0.043 174.644 174.600 0.001 0.000 1.118 142 S CA -0.390 57.811 58.200 0.001 0.000 1.065 142 S CB 0.955 64.156 63.200 0.001 0.000 1.121 142 S HN 0.911 nan 8.310 nan 0.000 0.458 143 T N 1.262 115.816 114.554 0.001 0.000 2.788 143 T HA 0.161 4.484 4.350 -0.046 0.000 0.333 143 T C -1.804 172.897 174.700 0.002 0.000 1.090 143 T CA -0.484 61.616 62.100 0.001 0.000 1.094 143 T CB -0.048 68.820 68.868 0.001 0.000 0.999 143 T HN 0.183 nan 8.240 nan 0.000 0.549 144 P HA -0.018 nan 4.420 nan 0.000 0.217 144 P C 1.699 179.000 177.300 0.002 0.000 1.150 144 P CA 1.529 64.630 63.100 0.002 0.000 0.832 144 P CB -0.382 31.320 31.700 0.002 0.000 0.787 145 A N 0.153 122.974 122.820 0.001 0.000 1.834 145 A HA -0.272 4.021 4.320 -0.046 0.000 0.216 145 A C 2.374 179.958 177.584 0.001 0.000 1.203 145 A CA 2.178 54.215 52.037 0.001 0.000 0.621 145 A CB -1.519 17.482 19.000 0.001 0.000 0.841 145 A HN -0.022 nan 8.150 nan 0.000 0.446 146 R N -1.299 119.201 120.500 0.000 0.000 2.206 146 R HA -0.225 4.088 4.340 -0.046 0.000 0.240 146 R C 2.326 178.626 176.300 -0.000 0.000 1.117 146 R CA 2.827 58.927 56.100 -0.000 0.000 0.915 146 R CB -1.108 29.192 30.300 0.000 0.000 0.888 146 R HN 0.571 nan 8.270 nan 0.000 0.432 147 T N 1.370 115.924 114.554 0.000 0.000 2.649 147 T HA -0.220 4.102 4.350 -0.046 0.000 0.268 147 T C 1.802 176.502 174.700 0.000 0.000 1.036 147 T CA 1.922 64.022 62.100 0.000 0.000 1.157 147 T CB -0.274 68.595 68.868 0.001 0.000 0.861 147 T HN 0.198 nan 8.240 nan 0.000 0.445 148 L N 0.186 121.409 121.223 0.000 0.000 1.994 148 L HA -0.120 4.192 4.340 -0.046 0.000 0.208 148 L C 3.026 179.895 176.870 -0.000 0.000 1.071 148 L CA 1.261 56.101 54.840 0.000 0.000 0.745 148 L CB -0.524 41.535 42.059 0.001 0.000 0.892 148 L HN 0.083 nan 8.230 nan 0.000 0.431 149 R N 0.341 120.841 120.500 -0.000 0.000 2.112 149 R HA -0.201 4.111 4.340 -0.046 0.000 0.242 149 R C 2.189 178.489 176.300 -0.001 0.000 1.137 149 R CA 1.842 57.941 56.100 -0.001 0.000 0.944 149 R CB -1.044 29.256 30.300 -0.001 0.000 0.857 149 R HN 0.395 nan 8.270 nan 0.000 0.435 150 I N 0.983 121.552 120.570 -0.001 0.000 2.099 150 I HA -0.319 3.823 4.170 -0.046 0.000 0.239 150 I C 2.415 178.530 176.117 -0.002 0.000 1.066 150 I CA 1.361 62.660 61.300 -0.002 0.000 1.324 150 I CB -0.428 37.571 38.000 -0.002 0.000 1.037 150 I HN 0.091 nan 8.210 nan 0.000 0.401 151 L N 0.426 121.648 121.223 -0.002 0.000 2.263 151 L HA -0.265 4.047 4.340 -0.046 0.000 0.216 151 L C 2.622 179.490 176.870 -0.002 0.000 1.111 151 L CA 1.243 56.081 54.840 -0.002 0.000 0.773 151 L CB -0.687 41.371 42.059 -0.001 0.000 0.906 151 L HN 0.314 nan 8.230 nan 0.000 0.439 152 A N 0.580 123.399 122.820 -0.002 0.000 1.878 152 A HA -0.144 4.149 4.320 -0.046 0.000 0.213 152 A C 2.403 179.986 177.584 -0.002 0.000 1.192 152 A CA 1.123 53.159 52.037 -0.002 0.000 0.619 152 A CB -0.402 18.598 19.000 -0.001 0.000 0.837 152 A HN 0.470 nan 8.150 nan 0.000 0.446 153 R N -0.248 120.250 120.500 -0.002 0.000 2.235 153 R HA 0.018 4.330 4.340 -0.046 0.000 0.213 153 R C 1.959 178.257 176.300 -0.003 0.000 1.059 153 R CA 1.347 57.445 56.100 -0.003 0.000 0.997 153 R CB -0.326 29.973 30.300 -0.003 0.000 0.884 153 R HN 0.455 nan 8.270 nan 0.000 0.462 154 R N 0.307 120.804 120.500 -0.003 0.000 2.246 154 R HA 0.109 4.422 4.340 -0.046 0.000 0.199 154 R C 1.619 177.917 176.300 -0.004 0.000 0.984 154 R CA 0.330 56.428 56.100 -0.004 0.000 1.015 154 R CB 0.127 30.424 30.300 -0.005 0.000 0.930 154 R HN 0.340 nan 8.270 nan 0.000 0.475 155 L N -0.035 121.186 121.223 -0.003 0.000 2.269 155 L HA 0.071 4.383 4.340 -0.046 0.000 0.200 155 L C 1.967 178.835 176.870 -0.003 0.000 1.069 155 L CA 0.373 55.211 54.840 -0.003 0.000 0.804 155 L CB -0.062 41.995 42.059 -0.003 0.000 0.987 155 L HN -0.007 nan 8.230 nan 0.000 0.468 156 K N 0.112 120.510 120.400 -0.003 0.000 2.152 156 K HA -0.192 4.101 4.320 -0.046 0.000 0.206 156 K C 1.875 178.473 176.600 -0.003 0.000 1.048 156 K CA 1.369 57.654 56.287 -0.003 0.000 0.933 156 K CB -0.036 32.463 32.500 -0.002 0.000 0.721 156 K HN 0.495 nan 8.250 nan 0.000 0.447 157 Q N -0.171 119.627 119.800 -0.003 0.000 2.063 157 Q HA 0.006 4.318 4.340 -0.046 0.000 0.194 157 Q C 1.149 177.147 176.000 -0.004 0.000 0.974 157 Q CA 0.326 56.127 55.803 -0.004 0.000 0.827 157 Q CB 0.149 28.885 28.738 -0.004 0.000 0.902 157 Q HN 0.071 nan 8.270 nan 0.000 0.462 158 S N -0.924 114.774 115.700 -0.004 0.000 2.672 158 S HA 0.332 4.774 4.470 -0.046 0.000 0.276 158 S C 1.079 175.677 174.600 -0.004 0.000 1.207 158 S CA -0.147 58.050 58.200 -0.005 0.000 1.002 158 S CB 1.444 64.641 63.200 -0.006 0.000 0.998 158 S HN 0.339 nan 8.310 nan 0.000 0.542 159 G N 1.211 110.008 108.800 -0.004 0.000 2.448 159 G HA2 0.039 3.971 3.960 -0.046 0.000 0.219 159 G HA3 0.039 3.971 3.960 -0.046 0.000 0.219 159 G C 0.818 175.715 174.900 -0.004 0.000 1.127 159 G CA 0.941 46.039 45.100 -0.004 0.000 0.766 159 G HN 1.015 nan 8.290 nan 0.000 0.552 160 S N -2.360 113.337 115.700 -0.005 0.000 2.786 160 S HA 0.590 5.032 4.470 -0.046 0.000 0.302 160 S C 0.479 175.076 174.600 -0.005 0.000 1.080 160 S CA 0.467 58.664 58.200 -0.005 0.000 0.925 160 S CB 1.616 64.813 63.200 -0.006 0.000 1.325 160 S HN -0.060 nan 8.310 nan 0.000 0.576 161 T N 0.096 114.647 114.554 -0.005 0.000 3.209 161 T HA 0.463 4.785 4.350 -0.046 0.000 0.295 161 T C -0.473 174.224 174.700 -0.006 0.000 0.977 161 T CA -0.119 61.978 62.100 -0.005 0.000 0.922 161 T CB -0.465 68.401 68.868 -0.004 0.000 1.152 161 T HN 0.489 nan 8.240 nan 0.000 0.527 162 V N 1.108 121.017 119.914 -0.008 0.000 3.284 162 V HA 0.779 4.871 4.120 -0.046 0.000 0.309 162 V C -0.285 175.802 176.094 -0.012 0.000 1.190 162 V CA -0.972 61.322 62.300 -0.010 0.000 1.038 162 V CB 1.763 33.580 31.823 -0.011 0.000 1.198 162 V HN 0.152 nan 8.190 nan 0.000 0.465 163 L N -0.361 120.853 121.223 -0.015 0.000 2.192 163 L HA 0.646 4.958 4.340 -0.046 0.000 0.250 163 L C -0.686 176.172 176.870 -0.020 0.000 1.114 163 L CA -0.922 53.908 54.840 -0.017 0.000 1.065 163 L CB 0.805 42.853 42.059 -0.018 0.000 1.609 163 L HN 0.708 nan 8.230 nan 0.000 0.495 164 K N 0.192 120.579 120.400 -0.022 0.000 2.118 164 K HA 0.701 4.993 4.320 -0.046 0.000 0.267 164 K C -0.726 175.854 176.600 -0.034 0.000 0.991 164 K CA -0.546 55.726 56.287 -0.025 0.000 0.916 164 K CB 0.765 33.252 32.500 -0.021 0.000 1.041 164 K HN 0.488 nan 8.250 nan 0.000 0.455 173 Q N 1.497 121.263 119.800 -0.056 0.000 2.337 173 Q HA 0.217 4.529 4.340 -0.046 0.000 0.255 173 Q C -0.642 175.300 176.000 -0.097 0.000 0.997 173 Q CA 1.039 56.793 55.803 -0.081 0.000 0.925 173 Q CB 0.900 29.576 28.738 -0.104 0.000 1.212 173 Q HN 0.765 nan 8.270 nan 0.000 0.436 174 D N 0.973 121.326 120.400 -0.078 0.000 2.473 174 D HA 0.045 4.658 4.640 -0.046 0.000 0.242 174 D C -0.306 175.977 176.300 -0.028 0.000 1.106 174 D CA -0.196 53.774 54.000 -0.051 0.000 0.854 174 D CB -0.033 40.750 40.800 -0.029 0.000 1.192 174 D HN 0.374 nan 8.370 nan 0.000 0.503 175 L N 1.540 122.739 121.223 -0.040 0.000 2.810 175 L HA 0.010 4.323 4.340 -0.046 0.000 0.279 175 L C -1.010 175.931 176.870 0.119 0.000 1.144 175 L CA 0.733 55.581 54.840 0.014 0.000 0.998 175 L CB -0.628 41.427 42.059 -0.005 0.000 1.342 175 L HN 0.237 nan 8.230 nan 0.000 0.473 176 Y N 2.443 122.709 120.300 -0.057 0.000 1.856 176 Y HA 0.104 4.626 4.550 -0.046 0.000 0.307 176 Y C -0.229 175.605 175.900 -0.111 0.000 1.171 176 Y CA -0.981 57.080 58.100 -0.065 0.000 1.822 176 Y CB -0.112 38.315 38.460 -0.054 0.000 1.243 176 Y HN 0.314 nan 8.280 nan 0.000 0.374 177 L N 2.422 123.606 121.223 -0.066 0.000 2.492 177 L HA 0.362 4.674 4.340 -0.046 0.000 0.280 177 L C 0.698 177.321 176.870 -0.412 0.000 1.240 177 L CA 0.599 55.276 54.840 -0.271 0.000 0.831 177 L CB 0.561 42.432 42.059 -0.314 0.000 1.100 177 L HN 0.605 nan 8.230 nan 0.000 0.505 178 S N 0.650 115.934 115.700 -0.694 0.000 2.546 178 S HA 0.761 5.203 4.470 -0.046 0.000 0.272 178 S C -1.144 173.018 174.600 -0.730 0.000 1.140 178 S CA -0.575 57.304 58.200 -0.535 0.000 0.920 178 S CB 0.690 63.755 63.200 -0.225 0.000 1.083 178 S HN 0.337 nan 8.310 nan 0.000 0.476 179 F N 0.949 120.911 119.950 0.020 0.000 2.692 179 F HA 0.798 5.297 4.527 -0.046 0.000 0.320 179 F C 0.362 176.190 175.800 0.047 0.000 1.123 179 F CA -0.483 57.533 58.000 0.027 0.000 0.961 179 F CB 2.040 41.050 39.000 0.017 0.000 1.383 179 F HN 0.638 nan 8.300 nan 0.000 0.483 180 T N -1.588 113.138 114.554 0.286 0.000 2.868 180 T HA 0.726 5.049 4.350 -0.046 0.000 0.306 180 T C -1.034 173.758 174.700 0.153 0.000 1.224 180 T CA -0.984 61.230 62.100 0.189 0.000 1.012 180 T CB 1.250 70.205 68.868 0.145 0.000 1.221 180 T HN 1.357 nan 8.240 nan 0.000 0.499 181 C N -0.790 118.591 119.300 0.135 0.000 3.320 181 C HA 0.889 5.322 4.460 -0.046 0.000 0.335 181 C C -3.054 172.004 174.990 0.114 0.000 1.430 181 C CA -1.905 57.182 59.018 0.115 0.000 1.271 181 C CB 0.461 28.265 27.740 0.107 0.000 1.609 181 C HN 0.774 nan 8.230 nan 0.000 0.457 182 P HA 0.280 nan 4.420 nan 0.000 0.266 182 P C 0.743 178.104 177.300 0.101 0.000 1.215 182 P CA 0.252 63.408 63.100 0.094 0.000 0.763 182 P CB 0.339 32.093 31.700 0.088 0.000 0.806 183 R N 1.280 121.840 120.500 0.101 0.000 2.174 183 R HA -0.202 4.111 4.340 -0.046 0.000 0.253 183 R C 0.670 177.023 176.300 0.088 0.000 1.165 183 R CA 1.393 57.554 56.100 0.103 0.000 0.984 183 R CB -0.152 30.208 30.300 0.101 0.000 0.873 183 R HN 0.490 nan 8.270 nan 0.000 0.456 184 E N 1.172 121.421 120.200 0.081 0.000 2.073 184 E HA 0.245 4.568 4.350 -0.046 0.000 0.269 184 E C -0.538 176.154 176.600 0.153 0.000 0.917 184 E CA -0.401 56.055 56.400 0.094 0.000 0.757 184 E CB 0.398 30.136 29.700 0.062 0.000 1.111 184 E HN 0.231 nan 8.360 nan 0.000 0.410 185 I N 0.034 120.705 120.570 0.169 0.000 3.294 185 I HA 0.507 4.649 4.170 -0.046 0.000 0.311 185 I C -0.616 175.589 176.117 0.148 0.000 1.111 185 I CA -1.768 59.656 61.300 0.206 0.000 0.976 185 I CB 0.805 38.889 38.000 0.140 0.000 1.260 185 I HN 0.243 nan 8.210 nan 0.000 0.474 186 L N 2.291 123.532 121.223 0.030 0.000 2.565 186 L HA 0.239 4.552 4.340 -0.046 0.000 0.275 186 L C -0.062 176.753 176.870 -0.092 0.000 1.137 186 L CA 1.033 55.729 54.840 -0.239 0.000 0.915 186 L CB -0.474 41.470 42.059 -0.192 0.000 1.232 186 L HN 0.641 nan 8.230 nan 0.000 0.473 187 T N 5.901 120.396 114.554 -0.099 0.000 2.832 187 T HA 0.380 4.702 4.350 -0.046 0.000 0.296 187 T C 0.096 174.847 174.700 0.084 0.000 0.968 187 T CA -0.397 61.713 62.100 0.016 0.000 1.107 187 T CB 0.608 69.464 68.868 -0.021 0.000 0.916 187 T HN 0.488 nan 8.240 nan 0.000 0.517 188 K N 2.369 122.823 120.400 0.090 0.000 2.340 188 K HA 0.759 5.052 4.320 -0.046 0.000 0.244 188 K C -0.847 175.801 176.600 0.080 0.000 0.973 188 K CA -0.842 55.485 56.287 0.067 0.000 0.828 188 K CB 2.137 34.678 32.500 0.069 0.000 1.226 188 K HN 0.453 nan 8.250 nan 0.000 0.437 189 I N 1.066 121.640 120.570 0.006 0.000 2.607 189 I HA 0.348 4.491 4.170 -0.046 0.000 0.290 189 I C -1.134 174.962 176.117 -0.035 0.000 1.129 189 I CA -0.842 60.453 61.300 -0.008 0.000 1.042 189 I CB 1.972 39.935 38.000 -0.062 0.000 1.242 189 I HN 0.579 nan 8.210 nan 0.000 0.421 190 C N 6.335 125.636 119.300 0.001 0.000 2.626 190 C HA 0.890 5.323 4.460 -0.046 0.000 0.310 190 C C -0.614 174.353 174.990 -0.038 0.000 1.191 190 C CA -0.590 58.439 59.018 0.019 0.000 1.517 190 C CB 1.457 29.257 27.740 0.101 0.000 2.102 190 C HN 0.655 nan 8.230 nan 0.000 0.479 191 L N -0.212 120.965 121.223 -0.077 0.000 2.671 191 L HA 0.752 5.064 4.340 -0.046 0.000 0.259 191 L C -1.492 175.363 176.870 -0.025 0.000 1.021 191 L CA -0.652 54.092 54.840 -0.161 0.000 0.871 191 L CB 1.283 43.021 42.059 -0.535 0.000 1.472 191 L HN 0.645 nan 8.230 nan 0.000 0.410 192 F N 1.460 121.357 119.950 -0.088 0.000 2.610 192 F HA 0.540 5.048 4.527 -0.030 0.000 0.355 192 F C 0.172 175.963 175.800 -0.015 0.000 1.140 192 F CA -0.587 57.439 58.000 0.043 0.000 1.037 192 F CB 1.607 40.724 39.000 0.194 0.000 1.287 192 F HN 0.843 nan 8.300 nan 0.000 0.457 193 T N 2.609 117.356 114.554 0.323 0.000 2.834 193 T HA 0.478 4.801 4.350 -0.046 0.000 0.298 193 T C -0.321 174.590 174.700 0.352 0.000 0.966 193 T CA -0.386 61.869 62.100 0.259 0.000 1.141 193 T CB 0.716 69.733 68.868 0.249 0.000 0.905 193 T HN 0.701 nan 8.240 nan 0.000 0.535 194 R N 3.484 124.153 120.500 0.283 0.000 2.522 194 R HA 0.459 4.772 4.340 -0.046 0.000 0.283 194 R C -2.860 173.591 176.300 0.251 0.000 1.074 194 R CA -1.625 54.606 56.100 0.217 0.000 0.925 194 R CB 2.222 32.587 30.300 0.108 0.000 1.205 194 R HN 0.524 nan 8.270 nan 0.000 0.436 195 P HA 0.515 nan 4.420 nan 0.000 0.282 195 P C -1.314 175.954 177.300 -0.054 0.000 1.249 195 P CA -0.476 62.664 63.100 0.066 0.000 0.806 195 P CB 1.903 33.621 31.700 0.029 0.000 0.984 196 A N 1.202 123.886 122.820 -0.228 0.000 2.609 196 A HA 0.513 4.805 4.320 -0.046 0.000 0.291 196 A C 1.153 178.545 177.584 -0.320 0.000 1.096 196 A CA -0.135 51.702 52.037 -0.334 0.000 0.684 196 A CB 0.445 19.090 19.000 -0.592 0.000 1.282 196 A HN 0.413 nan 8.150 nan 0.000 0.412 197 S N -0.104 115.458 115.700 -0.230 0.000 2.370 197 S HA 0.016 4.458 4.470 -0.046 0.000 0.226 197 S C 0.489 174.991 174.600 -0.162 0.000 1.033 197 S CA 1.813 59.921 58.200 -0.153 0.000 1.011 197 S CB -0.515 62.628 63.200 -0.095 0.000 0.852 197 S HN 0.961 nan 8.310 nan 0.000 0.457 198 Q N -1.797 117.868 119.800 -0.224 0.000 2.472 198 Q HA 0.589 4.901 4.340 -0.046 0.000 0.281 198 Q C -0.721 175.133 176.000 -0.242 0.000 0.997 198 Q CA -0.718 54.985 55.803 -0.165 0.000 0.828 198 Q CB 0.701 29.426 28.738 -0.022 0.000 1.443 198 Q HN 0.185 nan 8.270 nan 0.000 0.390 199 Y N 0.012 120.296 120.300 -0.026 0.000 2.607 199 Y HA 0.371 4.895 4.550 -0.044 0.000 0.276 199 Y C 0.953 176.779 175.900 -0.124 0.000 1.117 199 Y CA 0.065 58.135 58.100 -0.050 0.000 1.273 199 Y CB 1.076 39.522 38.460 -0.024 0.000 1.282 199 Y HN 0.439 nan 8.280 nan 0.000 0.514 200 L N -1.632 119.514 121.223 -0.128 0.000 3.174 200 L HA 0.224 4.536 4.340 -0.046 0.000 0.283 200 L C -1.216 175.304 176.870 -0.584 0.000 1.187 200 L CA 0.047 54.663 54.840 -0.374 0.000 1.018 200 L CB 0.810 42.531 42.059 -0.565 0.000 1.433 200 L HN -0.046 nan 8.230 nan 0.000 0.593 201 F N 1.294 121.151 119.950 -0.155 0.000 2.451 201 F HA 0.452 4.949 4.527 -0.049 0.000 0.367 201 F C -2.420 173.288 175.800 -0.153 0.000 1.100 201 F CA -3.015 54.710 58.000 -0.458 0.000 1.171 201 F CB 0.427 38.997 39.000 -0.716 0.000 1.405 201 F HN -0.272 nan 8.300 nan 0.000 0.482 202 P HA 0.038 nan 4.420 nan 0.000 0.267 202 P C 0.378 177.845 177.300 0.279 0.000 1.200 202 P CA 0.647 63.884 63.100 0.228 0.000 0.772 202 P CB 0.576 32.417 31.700 0.235 0.000 0.855 203 D N 0.134 120.636 120.400 0.170 0.000 2.921 203 D HA -0.192 4.421 4.640 -0.046 0.000 0.202 203 D C 1.091 177.479 176.300 0.145 0.000 1.082 203 D CA 1.925 56.014 54.000 0.149 0.000 1.014 203 D CB -1.453 39.446 40.800 0.164 0.000 1.120 203 D HN 0.543 nan 8.370 nan 0.000 0.416 204 S N -0.644 115.148 115.700 0.153 0.000 2.537 204 S HA -0.114 4.328 4.470 -0.046 0.000 0.240 204 S C 1.808 176.396 174.600 -0.021 0.000 0.981 204 S CA 1.358 59.595 58.200 0.060 0.000 0.948 204 S CB -0.193 62.984 63.200 -0.038 0.000 0.759 204 S HN 0.396 nan 8.310 nan 0.000 0.531 205 S N 1.691 117.396 115.700 0.007 0.000 2.461 205 S HA 0.120 4.563 4.470 -0.046 0.000 0.228 205 S C 1.425 176.027 174.600 0.002 0.000 1.005 205 S CA 0.168 58.359 58.200 -0.014 0.000 0.942 205 S CB -0.394 62.796 63.200 -0.017 0.000 0.776 205 S HN 0.558 nan 8.310 nan 0.000 0.514 206 K N 1.600 122.019 120.400 0.032 0.000 2.525 206 K HA 0.131 4.424 4.320 -0.046 0.000 0.192 206 K C 0.168 176.801 176.600 0.054 0.000 1.029 206 K CA -0.015 56.300 56.287 0.046 0.000 1.029 206 K CB -0.176 32.366 32.500 0.069 0.000 0.814 206 K HN 0.277 nan 8.250 nan 0.000 0.503 207 N N 0.489 119.201 118.700 0.019 0.000 2.426 207 N HA 0.045 4.757 4.740 -0.046 0.000 0.257 207 N C 0.303 175.803 175.510 -0.018 0.000 1.002 207 N CA 0.033 53.085 53.050 0.003 0.000 0.942 207 N CB 1.182 39.570 38.487 -0.165 0.000 1.112 207 N HN -0.156 nan 8.380 nan 0.000 0.499 208 S N 4.136 119.847 115.700 0.017 0.000 2.377 208 S HA -0.236 4.206 4.470 -0.046 0.000 0.224 208 S C 1.183 175.777 174.600 -0.010 0.000 1.042 208 S CA 1.599 59.803 58.200 0.007 0.000 1.086 208 S CB -0.330 62.882 63.200 0.020 0.000 0.995 208 S HN 0.709 nan 8.310 nan 0.000 0.428 209 K N 1.685 122.083 120.400 -0.003 0.000 2.589 209 K HA 0.005 4.298 4.320 -0.046 0.000 0.195 209 K C 0.698 177.272 176.600 -0.042 0.000 1.040 209 K CA 0.530 56.807 56.287 -0.017 0.000 0.950 209 K CB -0.149 32.359 32.500 0.012 0.000 0.781 209 K HN 0.317 nan 8.250 nan 0.000 0.486 210 K N 1.767 122.127 120.400 -0.066 0.000 2.312 210 K HA 0.001 4.294 4.320 -0.046 0.000 0.287 210 K C -1.072 175.534 176.600 0.009 0.000 1.062 210 K CA -0.254 55.992 56.287 -0.069 0.000 0.934 210 K CB 0.340 32.767 32.500 -0.123 0.000 1.027 210 K HN 0.207 nan 8.250 nan 0.000 0.478 211 H N 5.534 124.537 119.070 -0.111 0.000 2.761 211 H HA 0.194 4.722 4.556 -0.046 0.000 0.284 211 H C -0.821 174.424 175.328 -0.138 0.000 1.105 211 H CA -1.052 54.925 56.048 -0.118 0.000 1.352 211 H CB 0.483 30.167 29.762 -0.129 0.000 1.423 211 H HN 0.413 nan 8.280 nan 0.000 0.464 212 I N 6.497 127.017 120.570 -0.083 0.000 2.331 212 I HA 0.076 4.218 4.170 -0.046 0.000 0.292 212 I C -0.121 175.819 176.117 -0.295 0.000 0.998 212 I CA -0.248 60.925 61.300 -0.210 0.000 1.267 212 I CB 1.229 39.174 38.000 -0.092 0.000 1.386 212 I HN 0.474 nan 8.210 nan 0.000 0.476 213 L N 6.779 127.777 121.223 -0.375 0.000 2.326 213 L HA 0.379 4.692 4.340 -0.046 0.000 0.278 213 L C 0.749 177.552 176.870 -0.111 0.000 1.092 213 L CA -0.702 53.976 54.840 -0.270 0.000 0.810 213 L CB 0.389 42.243 42.059 -0.342 0.000 1.153 213 L HN 0.700 nan 8.230 nan 0.000 0.439 214 N N 2.138 120.810 118.700 -0.046 0.000 2.322 214 N HA 0.068 4.780 4.740 -0.046 0.000 0.270 214 N C 1.026 176.548 175.510 0.021 0.000 1.286 214 N CA 0.170 53.216 53.050 -0.007 0.000 0.948 214 N CB 0.621 39.114 38.487 0.010 0.000 1.164 214 N HN 0.617 nan 8.380 nan 0.000 0.551 215 G N 0.074 108.897 108.800 0.039 0.000 2.586 215 G HA2 -0.343 3.589 3.960 -0.046 0.000 0.218 215 G HA3 -0.343 3.589 3.960 -0.046 0.000 0.218 215 G C 1.059 175.996 174.900 0.061 0.000 1.216 215 G CA 0.813 45.952 45.100 0.065 0.000 0.786 215 G HN 0.795 nan 8.290 nan 0.000 0.583 216 E N 0.527 120.756 120.200 0.049 0.000 2.478 216 E HA -0.042 4.280 4.350 -0.046 0.000 0.198 216 E C 2.181 178.802 176.600 0.035 0.000 1.046 216 E CA 0.430 56.848 56.400 0.030 0.000 0.870 216 E CB -0.007 29.738 29.700 0.075 0.000 0.818 216 E HN 0.650 nan 8.360 nan 0.000 0.527 217 E N -0.212 120.013 120.200 0.042 0.000 2.140 217 E HA -0.094 4.229 4.350 -0.046 0.000 0.191 217 E C 1.956 178.595 176.600 0.064 0.000 0.973 217 E CA 0.039 56.461 56.400 0.035 0.000 0.829 217 E CB 0.114 29.811 29.700 -0.005 0.000 0.781 217 E HN 0.097 nan 8.360 nan 0.000 0.466 218 L N 1.325 122.599 121.223 0.084 0.000 2.017 218 L HA -0.140 4.173 4.340 -0.046 0.000 0.208 218 L C 2.295 179.361 176.870 0.328 0.000 1.073 218 L CA 1.663 56.628 54.840 0.208 0.000 0.745 218 L CB -0.529 41.671 42.059 0.235 0.000 0.894 218 L HN 0.171 nan 8.230 nan 0.000 0.432 219 M N -0.991 118.727 119.600 0.197 0.000 2.106 219 M HA -0.307 4.145 4.480 -0.046 0.000 0.259 219 M C 2.151 178.511 176.300 0.100 0.000 1.068 219 M CA 1.943 57.320 55.300 0.130 0.000 1.100 219 M CB -0.141 32.425 32.600 -0.057 0.000 1.351 219 M HN 0.211 nan 8.290 nan 0.000 0.404 220 K N -1.116 119.326 120.400 0.070 0.000 2.103 220 K HA -0.199 4.093 4.320 -0.046 0.000 0.204 220 K C 1.595 178.293 176.600 0.164 0.000 1.052 220 K CA 1.583 57.913 56.287 0.070 0.000 0.945 220 K CB -0.381 32.159 32.500 0.066 0.000 0.722 220 K HN 0.487 nan 8.250 nan 0.000 0.443 221 W N 0.890 122.189 121.300 -0.001 0.000 2.315 221 W HA -0.238 4.395 4.660 -0.044 0.000 0.323 221 W C 1.626 178.135 176.519 -0.017 0.000 1.233 221 W CA 1.489 58.798 57.345 -0.059 0.000 1.267 221 W CB -0.770 28.593 29.460 -0.162 0.000 1.160 221 W HN 0.096 nan 8.180 nan 0.000 0.474 222 W N 0.206 121.583 121.300 0.129 0.000 2.335 222 W HA -0.135 4.494 4.660 -0.051 0.000 0.311 222 W C 2.697 179.163 176.519 -0.088 0.000 1.213 222 W CA 1.895 59.209 57.345 -0.053 0.000 1.274 222 W CB -1.035 28.471 29.460 0.078 0.000 1.148 222 W HN 0.040 nan 8.180 nan 0.000 0.498 223 G N -0.836 108.086 108.800 0.203 0.000 2.479 223 G HA2 -0.328 3.604 3.960 -0.046 0.000 0.220 223 G HA3 -0.328 3.604 3.960 -0.046 0.000 0.220 223 G C 1.192 176.102 174.900 0.017 0.000 1.115 223 G CA 0.807 45.923 45.100 0.027 0.000 0.757 223 G HN 0.309 nan 8.290 nan 0.000 0.560 224 F N 1.013 120.899 119.950 -0.108 0.000 2.293 224 F HA 0.224 4.723 4.527 -0.047 0.000 0.297 224 F C 2.345 178.061 175.800 -0.139 0.000 1.089 224 F CA 0.450 58.377 58.000 -0.123 0.000 1.377 224 F CB 0.062 38.971 39.000 -0.151 0.000 1.051 224 F HN 0.067 nan 8.300 nan 0.000 0.511 225 I N -0.042 120.414 120.570 -0.191 0.000 2.315 225 I HA -0.276 3.867 4.170 -0.046 0.000 0.248 225 I C 2.190 178.210 176.117 -0.162 0.000 1.117 225 I CA 1.121 62.254 61.300 -0.277 0.000 1.404 225 I CB -0.543 37.222 38.000 -0.391 0.000 1.071 225 I HN 0.190 nan 8.210 nan 0.000 0.419 226 L N 0.164 121.377 121.223 -0.016 0.000 2.179 226 L HA -0.175 4.138 4.340 -0.046 0.000 0.208 226 L C 2.118 178.980 176.870 -0.013 0.000 1.096 226 L CA 1.229 56.078 54.840 0.015 0.000 0.779 226 L CB -0.574 41.584 42.059 0.165 0.000 0.922 226 L HN 0.244 nan 8.230 nan 0.000 0.443 227 D N 0.112 120.521 120.400 0.014 0.000 2.097 227 D HA -0.176 4.436 4.640 -0.046 0.000 0.195 227 D C 2.369 178.577 176.300 -0.154 0.000 0.989 227 D CA 1.029 55.056 54.000 0.045 0.000 0.827 227 D CB 0.193 40.996 40.800 0.005 0.000 0.966 227 D HN -0.049 nan 8.370 nan 0.000 0.456 228 R N -0.123 120.148 120.500 -0.381 0.000 2.105 228 R HA -0.107 4.206 4.340 -0.046 0.000 0.239 228 R C 2.425 178.626 176.300 -0.166 0.000 1.135 228 R CA 0.737 56.625 56.100 -0.353 0.000 0.967 228 R CB -0.587 29.414 30.300 -0.497 0.000 0.861 228 R HN 0.381 nan 8.270 nan 0.000 0.442 229 L N 0.146 121.283 121.223 -0.145 0.000 2.131 229 L HA -0.092 4.221 4.340 -0.046 0.000 0.206 229 L C 2.461 179.331 176.870 -0.000 0.000 1.087 229 L CA 0.684 55.498 54.840 -0.043 0.000 0.767 229 L CB -0.375 41.668 42.059 -0.026 0.000 0.917 229 L HN 0.123 nan 8.230 nan 0.000 0.441 230 L N -0.342 120.755 121.223 -0.210 0.000 2.131 230 L HA -0.232 4.080 4.340 -0.046 0.000 0.210 230 L C 2.362 179.175 176.870 -0.096 0.000 1.092 230 L CA 1.317 55.926 54.840 -0.385 0.000 0.759 230 L CB -0.242 41.254 42.059 -0.938 0.000 0.903 230 L HN 0.219 nan 8.230 nan 0.000 0.435 231 I N -0.494 120.071 120.570 -0.008 0.000 2.130 231 I HA -0.239 3.903 4.170 -0.046 0.000 0.234 231 I C 2.393 178.558 176.117 0.080 0.000 1.067 231 I CA 1.311 62.664 61.300 0.090 0.000 1.339 231 I CB -0.259 37.785 38.000 0.073 0.000 1.073 231 I HN 0.160 nan 8.210 nan 0.000 0.405 232 E N -0.152 120.077 120.200 0.048 0.000 2.204 232 E HA -0.177 4.146 4.350 -0.046 0.000 0.195 232 E C 1.903 178.539 176.600 0.060 0.000 0.990 232 E CA 1.348 57.777 56.400 0.049 0.000 0.821 232 E CB -0.044 29.674 29.700 0.029 0.000 0.750 232 E HN 0.578 nan 8.360 nan 0.000 0.477 233 C N -0.959 118.396 119.300 0.093 0.000 3.095 233 C HA 0.283 4.716 4.460 -0.046 0.000 0.472 233 C C 0.634 175.605 174.990 -0.032 0.000 1.348 233 C CA -0.672 58.370 59.018 0.040 0.000 2.206 233 C CB -0.168 27.603 27.740 0.052 0.000 3.088 233 C HN 0.094 nan 8.230 nan 0.000 0.599 234 F N 1.514 121.434 119.950 -0.052 0.000 2.461 234 F HA 0.453 4.953 4.527 -0.045 0.000 0.332 234 F C 0.710 176.512 175.800 0.004 0.000 1.073 234 F CA -0.395 57.577 58.000 -0.047 0.000 1.017 234 F CB 0.420 39.341 39.000 -0.133 0.000 1.301 234 F HN 0.046 nan 8.300 nan 0.000 0.492 235 Q N 0.434 120.378 119.800 0.240 0.000 2.256 235 Q HA 0.170 4.483 4.340 -0.046 0.000 0.232 235 Q C 0.464 176.586 176.000 0.204 0.000 0.965 235 Q CA -0.603 55.306 55.803 0.178 0.000 0.908 235 Q CB 0.691 29.524 28.738 0.159 0.000 1.209 235 Q HN 0.573 nan 8.270 nan 0.000 0.489 236 N N 0.476 119.269 118.700 0.155 0.000 2.521 236 N HA -0.121 4.592 4.740 -0.046 0.000 0.188 236 N C 0.099 175.675 175.510 0.110 0.000 1.146 236 N CA 0.658 53.796 53.050 0.145 0.000 0.893 236 N CB 0.123 38.652 38.487 0.071 0.000 0.975 236 N HN 0.556 nan 8.380 nan 0.000 0.451 237 D N -1.454 119.020 120.400 0.124 0.000 2.469 237 D HA 0.016 4.628 4.640 -0.046 0.000 0.213 237 D C -0.376 175.989 176.300 0.109 0.000 1.135 237 D CA -0.256 53.799 54.000 0.090 0.000 0.834 237 D CB -0.811 40.031 40.800 0.070 0.000 1.009 237 D HN -0.124 nan 8.370 nan 0.000 0.507 238 T N 1.276 115.922 114.554 0.153 0.000 2.939 238 T HA -0.059 4.264 4.350 -0.046 0.000 0.312 238 T C 0.263 174.956 174.700 -0.012 0.000 1.064 238 T CA 0.213 62.348 62.100 0.058 0.000 1.136 238 T CB 0.903 69.757 68.868 -0.024 0.000 1.035 238 T HN 0.267 nan 8.240 nan 0.000 0.538 239 Q N 1.218 120.945 119.800 -0.121 0.000 2.340 239 Q HA 0.553 4.865 4.340 -0.046 0.000 0.259 239 Q C -1.137 174.664 176.000 -0.331 0.000 0.964 239 Q CA -0.890 54.814 55.803 -0.165 0.000 0.900 239 Q CB 0.721 29.376 28.738 -0.138 0.000 1.228 239 Q HN 0.779 nan 8.270 nan 0.000 0.449 240 A N 4.487 127.056 122.820 -0.419 0.000 2.355 240 A HA 0.780 5.072 4.320 -0.046 0.000 0.317 240 A C -1.224 176.065 177.584 -0.492 0.000 1.094 240 A CA -0.788 50.800 52.037 -0.749 0.000 0.764 240 A CB 1.377 19.463 19.000 -1.523 0.000 1.230 240 A HN 0.660 nan 8.150 nan 0.000 0.448 241 K N 0.951 121.133 120.400 -0.364 0.000 2.469 241 K HA 0.674 4.966 4.320 -0.046 0.000 0.254 241 K C -1.710 174.962 176.600 0.121 0.000 0.939 241 K CA -0.583 55.648 56.287 -0.092 0.000 0.812 241 K CB 2.335 34.713 32.500 -0.203 0.000 1.301 241 K HN 0.624 nan 8.250 nan 0.000 0.433 242 L N 0.582 121.904 121.223 0.165 0.000 2.354 242 L HA 0.632 4.944 4.340 -0.046 0.000 0.264 242 L C -1.192 175.638 176.870 -0.068 0.000 1.008 242 L CA -0.405 54.492 54.840 0.095 0.000 0.819 242 L CB 2.024 44.146 42.059 0.105 0.000 1.339 242 L HN 0.633 nan 8.230 nan 0.000 0.420 243 R N 4.029 124.450 120.500 -0.132 0.000 2.548 243 R HA 0.651 4.963 4.340 -0.046 0.000 0.280 243 R C -1.787 174.436 176.300 -0.128 0.000 1.061 243 R CA -0.502 55.477 56.100 -0.202 0.000 0.915 243 R CB 1.539 31.589 30.300 -0.416 0.000 1.210 243 R HN 0.724 nan 8.270 nan 0.000 0.442 244 I N 5.353 125.885 120.570 -0.063 0.000 2.495 244 I HA 0.303 4.445 4.170 -0.046 0.000 0.277 244 I C -2.254 173.895 176.117 0.053 0.000 1.045 244 I CA -2.251 59.058 61.300 0.014 0.000 1.135 244 I CB 1.891 39.915 38.000 0.039 0.000 1.241 244 I HN 0.300 nan 8.210 nan 0.000 0.469 245 P HA 0.041 nan 4.420 nan 0.000 0.262 245 P C 0.905 178.277 177.300 0.120 0.000 1.182 245 P CA 0.767 63.923 63.100 0.094 0.000 0.761 245 P CB 0.543 32.292 31.700 0.083 0.000 0.795 246 G N 0.983 109.840 108.800 0.095 0.000 2.160 246 G HA2 -0.229 3.703 3.960 -0.046 0.000 0.244 246 G HA3 -0.229 3.703 3.960 -0.046 0.000 0.244 246 G C 0.023 174.976 174.900 0.089 0.000 1.022 246 G CA 0.199 45.356 45.100 0.096 0.000 0.741 246 G HN 0.593 nan 8.290 nan 0.000 0.508 247 E N -0.499 119.749 120.200 0.079 0.000 2.423 247 E HA 0.614 4.937 4.350 -0.046 0.000 0.269 247 E C -1.213 175.422 176.600 0.058 0.000 0.948 247 E CA -0.898 55.550 56.400 0.080 0.000 0.802 247 E CB 1.289 31.054 29.700 0.108 0.000 1.339 247 E HN 0.039 nan 8.360 nan 0.000 0.445 248 D N 0.860 121.293 120.400 0.054 0.000 2.217 248 D HA 0.244 4.856 4.640 -0.046 0.000 0.243 248 D C -1.854 174.464 176.300 0.029 0.000 1.054 248 D CA -2.106 51.916 54.000 0.035 0.000 0.838 248 D CB 1.824 42.640 40.800 0.027 0.000 1.162 248 D HN 0.128 nan 8.370 nan 0.000 0.472 249 P HA -0.185 nan 4.420 nan 0.000 0.217 249 P C 0.871 178.178 177.300 0.012 0.000 1.148 249 P CA 1.325 64.431 63.100 0.011 0.000 0.834 249 P CB 0.305 32.008 31.700 0.005 0.000 0.783 250 A N -0.566 122.258 122.820 0.006 0.000 1.898 250 A HA -0.186 4.106 4.320 -0.046 0.000 0.216 250 A C 2.277 179.851 177.584 -0.017 0.000 1.181 250 A CA 1.191 53.225 52.037 -0.005 0.000 0.620 250 A CB -0.821 18.174 19.000 -0.009 0.000 0.819 250 A HN 0.000 nan 8.150 nan 0.000 0.442 251 R N -0.041 120.454 120.500 -0.007 0.000 2.094 251 R HA -0.171 4.141 4.340 -0.046 0.000 0.239 251 R C 2.297 178.598 176.300 0.002 0.000 1.137 251 R CA 1.972 58.057 56.100 -0.024 0.000 0.943 251 R CB -1.414 28.907 30.300 0.035 0.000 0.850 251 R HN 0.612 nan 8.270 nan 0.000 0.433 252 V N -0.410 119.560 119.914 0.094 0.000 2.287 252 V HA -0.237 3.855 4.120 -0.046 0.000 0.248 252 V C 2.271 178.426 176.094 0.101 0.000 1.053 252 V CA 1.725 64.129 62.300 0.173 0.000 1.027 252 V CB -0.812 31.072 31.823 0.103 0.000 0.646 252 V HN 0.202 nan 8.190 nan 0.000 0.447 253 R N 1.046 121.570 120.500 0.040 0.000 2.211 253 R HA -0.108 4.204 4.340 -0.046 0.000 0.240 253 R C 2.459 178.754 176.300 -0.007 0.000 1.144 253 R CA 1.652 57.766 56.100 0.024 0.000 0.992 253 R CB -0.552 29.755 30.300 0.012 0.000 0.869 253 R HN 0.701 nan 8.270 nan 0.000 0.462 254 S N -0.285 115.378 115.700 -0.062 0.000 2.414 254 S HA -0.055 4.387 4.470 -0.046 0.000 0.227 254 S C 1.379 175.884 174.600 -0.158 0.000 1.022 254 S CA 0.687 58.806 58.200 -0.135 0.000 0.958 254 S CB -0.177 62.895 63.200 -0.215 0.000 0.797 254 S HN 0.299 nan 8.310 nan 0.000 0.493 255 Y N 2.074 122.347 120.300 -0.046 0.000 2.200 255 Y HA 0.080 4.603 4.550 -0.045 0.000 0.290 255 Y C 2.088 177.916 175.900 -0.119 0.000 1.137 255 Y CA 0.448 58.504 58.100 -0.074 0.000 1.163 255 Y CB -0.680 37.730 38.460 -0.084 0.000 0.988 255 Y HN 0.149 nan 8.280 nan 0.000 0.518 256 L N -0.520 120.729 121.223 0.043 0.000 2.131 256 L HA -0.191 4.122 4.340 -0.046 0.000 0.210 256 L C 2.156 179.009 176.870 -0.029 0.000 1.092 256 L CA 1.138 55.942 54.840 -0.060 0.000 0.759 256 L CB -0.450 41.624 42.059 0.024 0.000 0.903 256 L HN 0.118 nan 8.230 nan 0.000 0.435 257 R N 0.050 120.547 120.500 -0.004 0.000 2.357 257 R HA -0.048 4.264 4.340 -0.046 0.000 0.202 257 R C 1.994 178.295 176.300 0.002 0.000 1.047 257 R CA 0.722 56.823 56.100 0.002 0.000 1.034 257 R CB -0.240 30.054 30.300 -0.009 0.000 0.875 257 R HN 0.392 nan 8.270 nan 0.000 0.473 258 G N -0.168 108.629 108.800 -0.005 0.000 2.744 258 G HA2 -0.001 3.932 3.960 -0.046 0.000 0.211 258 G HA3 -0.001 3.932 3.960 -0.046 0.000 0.211 258 G C 0.617 175.523 174.900 0.010 0.000 1.146 258 G CA -0.276 44.831 45.100 0.011 0.000 0.787 258 G HN 0.022 nan 8.290 nan 0.000 0.534 259 M N 1.284 120.860 119.600 -0.041 0.000 2.188 259 M HA 0.242 4.694 4.480 -0.046 0.000 0.354 259 M C 1.014 177.370 176.300 0.094 0.000 1.342 259 M CA -0.099 55.175 55.300 -0.043 0.000 1.117 259 M CB 1.362 33.787 32.600 -0.290 0.000 1.670 259 M HN -0.004 nan 8.290 nan 0.000 0.466 260 K N 2.264 122.741 120.400 0.128 0.000 2.103 260 K HA -0.141 4.151 4.320 -0.046 0.000 0.207 260 K C 0.311 177.032 176.600 0.201 0.000 1.048 260 K CA 1.222 57.592 56.287 0.139 0.000 0.930 260 K CB -0.148 32.424 32.500 0.120 0.000 0.716 260 K HN 0.541 nan 8.250 nan 0.000 0.444 261 Y N 2.159 122.573 120.300 0.188 0.000 2.717 261 Y HA -0.055 4.468 4.550 -0.046 0.000 0.330 261 Y C -1.767 174.272 175.900 0.232 0.000 1.217 261 Y CA -1.581 56.648 58.100 0.215 0.000 1.506 261 Y CB 0.884 39.498 38.460 0.258 0.000 1.268 261 Y HN -0.014 nan 8.280 nan 0.000 0.561 262 P HA -0.126 nan 4.420 nan 0.000 0.218 262 P C 0.715 177.854 177.300 -0.268 0.000 1.152 262 P CA 1.155 64.077 63.100 -0.297 0.000 0.826 262 P CB 0.326 31.815 31.700 -0.352 0.000 0.790 263 L N -3.330 117.546 121.223 -0.580 0.000 2.607 263 L HA 0.197 4.509 4.340 -0.046 0.000 0.228 263 L C 0.244 177.157 176.870 0.071 0.000 1.123 263 L CA -0.787 53.933 54.840 -0.201 0.000 0.890 263 L CB -1.546 40.384 42.059 -0.215 0.000 1.103 263 L HN -0.038 nan 8.230 nan 0.000 0.468 264 W N 1.750 123.149 121.300 0.165 0.000 2.476 264 W HA 0.081 4.713 4.660 -0.047 0.000 0.338 264 W C 0.730 177.266 176.519 0.027 0.000 1.328 264 W CA 0.613 58.027 57.345 0.115 0.000 1.300 264 W CB -0.083 29.442 29.460 0.108 0.000 1.252 264 W HN 0.205 nan 8.180 nan 0.000 0.568 265 Q N 1.546 121.483 119.800 0.227 0.000 2.458 265 Q HA 0.521 4.834 4.340 -0.046 0.000 0.282 265 Q C -0.730 175.330 176.000 0.101 0.000 1.106 265 Q CA -1.355 54.521 55.803 0.123 0.000 0.814 265 Q CB 2.008 30.763 28.738 0.029 0.000 1.425 265 Q HN 0.104 nan 8.270 nan 0.000 0.437 266 V N 0.925 120.867 119.914 0.046 0.000 2.715 266 V HA 0.574 4.667 4.120 -0.046 0.000 0.299 266 V C 0.807 176.860 176.094 -0.069 0.000 1.054 266 V CA 1.100 63.396 62.300 -0.006 0.000 1.077 266 V CB 0.187 32.002 31.823 -0.013 0.000 0.972 266 V HN 1.026 nan 8.190 nan 0.000 0.484 267 G N 4.185 112.900 108.800 -0.143 0.000 2.265 267 G HA2 0.246 4.178 3.960 -0.046 0.000 0.246 267 G HA3 0.246 4.178 3.960 -0.046 0.000 0.246 267 G C -1.414 173.299 174.900 -0.311 0.000 1.299 267 G CA -0.073 44.891 45.100 -0.228 0.000 1.117 267 G HN 1.160 nan 8.290 nan 0.000 0.485 268 D N -1.968 118.234 120.400 -0.329 0.000 2.596 268 D HA 0.533 5.145 4.640 -0.046 0.000 0.262 268 D C 0.873 176.873 176.300 -0.499 0.000 1.210 268 D CA -0.226 53.494 54.000 -0.466 0.000 0.873 268 D CB 0.847 41.359 40.800 -0.480 0.000 1.408 268 D HN 1.297 nan 8.370 nan 0.000 0.441 269 I N -2.161 117.936 120.570 -0.788 0.000 3.812 269 I HA 0.316 4.458 4.170 -0.046 0.000 0.319 269 I C -0.560 175.283 176.117 -0.457 0.000 1.353 269 I CA -0.340 60.626 61.300 -0.558 0.000 1.170 269 I CB -0.643 37.099 38.000 -0.431 0.000 1.057 269 I HN 0.227 nan 8.210 nan 0.000 0.411 270 F N -0.334 119.628 119.950 0.020 0.000 2.661 270 F HA 0.280 4.779 4.527 -0.048 0.000 0.306 270 F C 2.025 177.840 175.800 0.025 0.000 1.094 270 F CA -0.472 57.541 58.000 0.022 0.000 1.254 270 F CB -0.265 38.756 39.000 0.035 0.000 1.040 270 F HN -0.035 nan 8.300 nan 0.000 0.562 271 T N -0.216 114.390 114.554 0.086 0.000 2.469 271 T HA -0.338 3.984 4.350 -0.046 0.000 0.254 271 T C 0.995 175.738 174.700 0.071 0.000 1.214 271 T CA 2.121 64.265 62.100 0.073 0.000 1.202 271 T CB -0.707 68.163 68.868 0.003 0.000 0.864 271 T HN 0.364 nan 8.240 nan 0.000 0.408 272 S N 0.434 116.154 115.700 0.035 0.000 3.349 272 S HA -0.192 4.250 4.470 -0.046 0.000 0.437 272 S C 0.885 175.498 174.600 0.021 0.000 0.771 272 S CA 0.567 58.780 58.200 0.022 0.000 1.354 272 S CB -0.482 62.736 63.200 0.029 0.000 1.126 272 S HN 0.391 nan 8.310 nan 0.000 0.687 273 K N 2.480 122.885 120.400 0.009 0.000 2.152 273 K HA -0.060 4.232 4.320 -0.046 0.000 0.206 273 K C 0.964 177.566 176.600 0.004 0.000 1.048 273 K CA 1.486 57.779 56.287 0.010 0.000 0.933 273 K CB -0.348 32.154 32.500 0.003 0.000 0.721 273 K HN 0.922 nan 8.250 nan 0.000 0.447 274 E N 1.432 121.628 120.200 -0.006 0.000 2.415 274 E HA -0.102 4.221 4.350 -0.046 0.000 0.263 274 E C -0.836 175.762 176.600 -0.003 0.000 0.995 274 E CA 0.144 56.535 56.400 -0.015 0.000 0.915 274 E CB -0.114 29.567 29.700 -0.032 0.000 0.951 274 E HN 0.238 nan 8.360 nan 0.000 0.449 275 N N 2.834 121.530 118.700 -0.007 0.000 2.556 275 N HA -0.217 4.495 4.740 -0.046 0.000 0.288 275 N C -0.780 174.754 175.510 0.039 0.000 1.226 275 N CA 0.635 53.692 53.050 0.012 0.000 0.719 275 N CB -0.393 38.097 38.487 0.004 0.000 0.923 275 N HN 0.289 nan 8.380 nan 0.000 0.544 276 S N 2.447 118.167 115.700 0.033 0.000 3.544 276 S HA 0.280 4.723 4.470 -0.046 0.000 0.227 276 S C -0.465 174.156 174.600 0.035 0.000 1.387 276 S CA -0.399 57.822 58.200 0.035 0.000 1.182 276 S CB -0.205 63.014 63.200 0.030 0.000 1.243 276 S HN 0.400 nan 8.310 nan 0.000 0.467 277 L N 1.550 122.797 121.223 0.041 0.000 2.436 277 L HA 0.652 4.964 4.340 -0.046 0.000 0.268 277 L C 0.703 177.533 176.870 -0.066 0.000 0.974 277 L CA -0.167 54.684 54.840 0.017 0.000 0.826 277 L CB 1.143 43.260 42.059 0.097 0.000 1.291 277 L HN 0.230 nan 8.230 nan 0.000 0.406 278 A N 3.786 126.516 122.820 -0.149 0.000 1.859 278 A HA -0.207 4.085 4.320 -0.046 0.000 0.218 278 A C 1.964 179.325 177.584 -0.373 0.000 1.209 278 A CA 2.574 54.431 52.037 -0.301 0.000 0.639 278 A CB -1.046 17.794 19.000 -0.267 0.000 0.835 278 A HN 0.911 nan 8.150 nan 0.000 0.450 279 V N -1.271 118.399 119.914 -0.406 0.000 2.439 279 V HA -0.278 3.814 4.120 -0.046 0.000 0.253 279 V C 2.038 177.792 176.094 -0.566 0.000 1.074 279 V CA 2.390 64.364 62.300 -0.544 0.000 1.076 279 V CB -0.731 30.675 31.823 -0.695 0.000 0.664 279 V HN 0.648 nan 8.190 nan 0.000 0.461 280 Y N 0.311 120.517 120.300 -0.156 0.000 2.461 280 Y HA 0.260 4.783 4.550 -0.044 0.000 0.277 280 Y C 2.124 177.942 175.900 -0.138 0.000 1.182 280 Y CA 0.388 58.412 58.100 -0.126 0.000 1.276 280 Y CB -0.296 38.115 38.460 -0.081 0.000 1.087 280 Y HN 0.395 nan 8.280 nan 0.000 0.519 281 N N -0.653 117.971 118.700 -0.127 0.000 2.557 281 N HA 0.089 4.801 4.740 -0.046 0.000 0.217 281 N C 0.092 175.386 175.510 -0.360 0.000 1.062 281 N CA 0.194 53.154 53.050 -0.150 0.000 0.863 281 N CB 0.815 39.248 38.487 -0.091 0.000 1.390 281 N HN 0.011 nan 8.380 nan 0.000 0.445 282 I N 5.187 125.427 120.570 -0.550 0.000 2.662 282 I HA 0.090 4.232 4.170 -0.046 0.000 0.285 282 I C -1.951 173.770 176.117 -0.660 0.000 1.161 282 I CA -1.591 59.237 61.300 -0.786 0.000 1.415 282 I CB -0.355 37.129 38.000 -0.861 0.000 1.385 282 I HN -0.051 nan 8.210 nan 0.000 0.552 283 P HA 0.267 nan 4.420 nan 0.000 0.274 283 P C -0.864 175.908 177.300 -0.880 0.000 1.237 283 P CA -0.425 62.199 63.100 -0.795 0.000 0.793 283 P CB 1.160 32.380 31.700 -0.799 0.000 0.977 284 L N 2.181 122.800 121.223 -1.007 0.000 2.318 284 L HA 0.452 4.765 4.340 -0.046 0.000 0.277 284 L C -0.261 176.069 176.870 -0.901 0.000 1.008 284 L CA -0.508 53.898 54.840 -0.723 0.000 0.846 284 L CB 0.320 42.145 42.059 -0.389 0.000 1.220 284 L HN 0.257 nan 8.230 nan 0.000 0.423 285 F N 2.323 122.035 119.950 -0.397 0.000 2.575 285 F HA 0.592 5.090 4.527 -0.048 0.000 0.330 285 F C -2.012 173.626 175.800 -0.270 0.000 1.056 285 F CA -2.918 54.764 58.000 -0.530 0.000 0.964 285 F CB 0.560 38.831 39.000 -1.216 0.000 1.258 285 F HN 0.243 nan 8.300 nan 0.000 0.484 286 P HA 0.070 nan 4.420 nan 0.000 0.260 286 P C -0.535 176.873 177.300 0.180 0.000 1.185 286 P CA 0.850 63.986 63.100 0.061 0.000 0.763 286 P CB 0.197 31.919 31.700 0.037 0.000 0.776 287 D N -0.381 120.085 120.400 0.109 0.000 3.079 287 D HA -0.192 4.421 4.640 -0.046 0.000 0.214 287 D C -0.056 176.322 176.300 0.130 0.000 1.145 287 D CA 1.363 55.428 54.000 0.108 0.000 0.958 287 D CB -1.602 39.267 40.800 0.116 0.000 1.117 287 D HN 0.466 nan 8.370 nan 0.000 0.416 288 D N -0.484 120.018 120.400 0.169 0.000 2.304 288 D HA 0.347 4.959 4.640 -0.046 0.000 0.247 288 D C -2.164 174.238 176.300 0.170 0.000 1.089 288 D CA -1.466 52.666 54.000 0.219 0.000 0.910 288 D CB 1.073 42.053 40.800 0.301 0.000 1.199 288 D HN -0.104 nan 8.370 nan 0.000 0.426 292 R N -0.627 119.980 120.500 0.177 0.000 2.096 292 R HA -0.130 4.183 4.340 -0.046 0.000 0.229 292 R C 1.939 178.400 176.300 0.268 0.000 1.134 292 R CA 2.170 58.388 56.100 0.196 0.000 0.917 292 R CB -0.605 29.794 30.300 0.166 0.000 0.832 292 R HN 0.482 nan 8.270 nan 0.000 0.430 293 F N 1.913 121.908 119.950 0.076 0.000 2.115 293 F HA -0.268 4.237 4.527 -0.038 0.000 0.300 293 F C 2.202 177.998 175.800 -0.006 0.000 1.092 293 F CA 1.178 59.170 58.000 -0.012 0.000 1.245 293 F CB -0.681 38.226 39.000 -0.154 0.000 0.995 293 F HN 0.073 nan 8.300 nan 0.000 0.481 294 I N 0.089 120.758 120.570 0.165 0.000 2.076 294 I HA -0.354 3.788 4.170 -0.046 0.000 0.237 294 I C 2.563 178.697 176.117 0.029 0.000 1.059 294 I CA 2.239 63.540 61.300 0.001 0.000 1.317 294 I CB -1.535 36.453 38.000 -0.019 0.000 1.037 294 I HN 0.233 nan 8.210 nan 0.000 0.398 295 H N 1.164 120.233 119.070 -0.001 0.000 2.352 295 H HA -0.195 4.331 4.556 -0.049 0.000 0.299 295 H C 2.244 177.584 175.328 0.021 0.000 1.097 295 H CA 2.019 58.061 56.048 -0.009 0.000 1.311 295 H CB -0.130 29.629 29.762 -0.005 0.000 1.377 295 H HN 0.355 nan 8.280 nan 0.000 0.504 296 Q N -0.245 119.549 119.800 -0.011 0.000 2.096 296 Q HA -0.186 4.127 4.340 -0.046 0.000 0.208 296 Q C 2.385 178.348 176.000 -0.062 0.000 0.993 296 Q CA 2.011 57.792 55.803 -0.038 0.000 0.862 296 Q CB -0.150 28.667 28.738 0.131 0.000 0.915 296 Q HN 0.520 nan 8.270 nan 0.000 0.416 297 L N -0.358 120.861 121.223 -0.007 0.000 2.313 297 L HA -0.049 4.263 4.340 -0.046 0.000 0.214 297 L C 2.380 179.188 176.870 -0.104 0.000 1.119 297 L CA 0.422 55.234 54.840 -0.048 0.000 0.809 297 L CB -0.467 41.533 42.059 -0.099 0.000 0.933 297 L HN 0.165 nan 8.230 nan 0.000 0.449 298 A N 0.404 123.137 122.820 -0.144 0.000 1.877 298 A HA -0.213 4.079 4.320 -0.046 0.000 0.216 298 A C 2.181 179.675 177.584 -0.150 0.000 1.186 298 A CA 1.649 53.601 52.037 -0.141 0.000 0.620 298 A CB -0.315 18.613 19.000 -0.120 0.000 0.822 298 A HN 0.436 nan 8.150 nan 0.000 0.443 299 E N -0.055 120.010 120.200 -0.224 0.000 1.999 299 E HA -0.198 4.125 4.350 -0.046 0.000 0.194 299 E C 1.712 178.254 176.600 -0.096 0.000 0.995 299 E CA 1.302 57.601 56.400 -0.168 0.000 0.825 299 E CB -0.323 29.252 29.700 -0.208 0.000 0.777 299 E HN 0.893 nan 8.360 nan 0.000 0.459 300 E N 1.545 121.696 120.200 -0.081 0.000 2.520 300 E HA -0.109 4.214 4.350 -0.046 0.000 0.201 300 E C -0.561 176.015 176.600 -0.041 0.000 1.122 300 E CA 0.373 56.745 56.400 -0.047 0.000 0.896 300 E CB -0.377 29.307 29.700 -0.028 0.000 0.891 300 E HN 0.028 nan 8.360 nan 0.000 0.533 301 D N 1.172 121.538 120.400 -0.056 0.000 3.142 301 D HA -0.204 4.408 4.640 -0.046 0.000 0.221 301 D C -0.106 176.167 176.300 -0.045 0.000 1.193 301 D CA 0.627 54.596 54.000 -0.051 0.000 0.900 301 D CB -0.369 40.407 40.800 -0.040 0.000 0.886 301 D HN 0.495 nan 8.370 nan 0.000 0.399 302 R N 0.447 120.913 120.500 -0.056 0.000 2.527 302 R HA 0.077 4.390 4.340 -0.046 0.000 0.402 302 R C 1.606 177.855 176.300 -0.084 0.000 0.933 302 R CA -0.293 55.775 56.100 -0.053 0.000 1.171 302 R CB 0.387 30.668 30.300 -0.033 0.000 1.612 302 R HN 0.079 nan 8.270 nan 0.000 0.546 303 L N 0.085 121.245 121.223 -0.105 0.000 2.083 303 L HA -0.132 4.181 4.340 -0.046 0.000 0.209 303 L C 1.139 177.920 176.870 -0.148 0.000 1.083 303 L CA 1.647 56.395 54.840 -0.154 0.000 0.752 303 L CB -0.323 41.634 42.059 -0.170 0.000 0.899 303 L HN 0.070 nan 8.230 nan 0.000 0.433 304 L N -0.562 120.609 121.223 -0.087 0.000 2.851 304 L HA 0.170 4.482 4.340 -0.046 0.000 0.237 304 L C 1.141 177.995 176.870 -0.026 0.000 1.257 304 L CA 0.672 55.487 54.840 -0.042 0.000 1.061 304 L CB -0.638 41.420 42.059 -0.002 0.000 1.372 304 L HN 0.184 nan 8.230 nan 0.000 0.493 305 K N -1.548 118.826 120.400 -0.043 0.000 2.562 305 K HA 0.315 4.607 4.320 -0.046 0.000 0.218 305 K C -0.177 176.406 176.600 -0.028 0.000 1.374 305 K CA -0.016 56.255 56.287 -0.026 0.000 0.996 305 K CB 1.590 34.077 32.500 -0.022 0.000 1.127 305 K HN -0.016 nan 8.250 nan 0.000 0.603 306 V N 3.407 123.288 119.914 -0.054 0.000 2.328 306 V HA 0.156 4.248 4.120 -0.046 0.000 0.278 306 V C 0.340 176.410 176.094 -0.041 0.000 1.021 306 V CA -0.932 61.338 62.300 -0.049 0.000 0.838 306 V CB 1.066 32.831 31.823 -0.097 0.000 0.999 306 V HN 0.272 nan 8.190 nan 0.000 0.447 307 S N 4.804 120.501 115.700 -0.005 0.000 2.573 307 S HA 0.199 4.642 4.470 -0.046 0.000 0.277 307 S C 1.282 175.883 174.600 0.002 0.000 1.346 307 S CA -0.373 57.831 58.200 0.007 0.000 1.034 307 S CB 0.838 64.060 63.200 0.037 0.000 0.879 307 S HN 0.734 nan 8.310 nan 0.000 0.528 308 L N 1.801 123.009 121.223 -0.025 0.000 2.081 308 L HA -0.197 4.116 4.340 -0.046 0.000 0.212 308 L C 2.387 179.319 176.870 0.103 0.000 1.080 308 L CA 2.134 56.930 54.840 -0.075 0.000 0.754 308 L CB -0.819 41.234 42.059 -0.010 0.000 0.893 308 L HN 0.912 nan 8.230 nan 0.000 0.433 309 S N -0.392 115.407 115.700 0.166 0.000 2.359 309 S HA -0.194 4.249 4.470 -0.046 0.000 0.224 309 S C 1.954 176.699 174.600 0.241 0.000 1.035 309 S CA 1.693 60.038 58.200 0.242 0.000 1.018 309 S CB -0.369 62.920 63.200 0.148 0.000 0.876 309 S HN 0.550 nan 8.310 nan 0.000 0.448 310 S N 1.384 117.170 115.700 0.144 0.000 2.355 310 S HA -0.023 4.420 4.470 -0.046 0.000 0.222 310 S C 1.495 176.165 174.600 0.116 0.000 1.031 310 S CA 1.045 59.315 58.200 0.116 0.000 0.993 310 S CB -0.640 62.596 63.200 0.061 0.000 0.859 310 S HN 0.530 nan 8.310 nan 0.000 0.453 311 F N 1.396 121.251 119.950 -0.158 0.000 2.053 311 F HA -0.332 4.169 4.527 -0.044 0.000 0.295 311 F C 1.903 177.594 175.800 -0.181 0.000 1.102 311 F CA 2.002 59.790 58.000 -0.354 0.000 1.225 311 F CB -0.582 38.018 39.000 -0.666 0.000 0.961 311 F HN 0.253 nan 8.300 nan 0.000 0.495 312 W N 0.671 122.226 121.300 0.425 0.000 2.338 312 W HA -0.199 4.430 4.660 -0.051 0.000 0.304 312 W C 2.454 179.027 176.519 0.089 0.000 1.212 312 W CA 1.300 58.811 57.345 0.277 0.000 1.264 312 W CB -0.499 29.098 29.460 0.229 0.000 1.142 312 W HN 0.068 nan 8.180 nan 0.000 0.512 313 I N 0.046 120.806 120.570 0.316 0.000 2.315 313 I HA -0.233 3.910 4.170 -0.046 0.000 0.248 313 I C 1.949 178.132 176.117 0.110 0.000 1.117 313 I CA 1.489 62.899 61.300 0.184 0.000 1.404 313 I CB -0.755 37.336 38.000 0.152 0.000 1.071 313 I HN 0.115 nan 8.210 nan 0.000 0.419 314 E N 0.758 121.024 120.200 0.110 0.000 2.112 314 E HA -0.188 4.134 4.350 -0.046 0.000 0.190 314 E C 2.139 178.720 176.600 -0.031 0.000 0.979 314 E CA 0.656 57.110 56.400 0.089 0.000 0.814 314 E CB -0.050 29.779 29.700 0.214 0.000 0.762 314 E HN 0.255 nan 8.360 nan 0.000 0.460 315 L N 1.602 122.837 121.223 0.021 0.000 2.079 315 L HA -0.273 4.039 4.340 -0.046 0.000 0.210 315 L C 2.443 179.121 176.870 -0.319 0.000 1.081 315 L CA 1.823 56.493 54.840 -0.283 0.000 0.752 315 L CB -0.351 41.577 42.059 -0.219 0.000 0.896 315 L HN 0.048 nan 8.230 nan 0.000 0.433 316 Q N -0.136 119.577 119.800 -0.145 0.000 2.096 316 Q HA -0.151 4.162 4.340 -0.046 0.000 0.204 316 Q C 1.231 177.253 176.000 0.037 0.000 0.982 316 Q CA 1.545 57.316 55.803 -0.054 0.000 0.850 316 Q CB -0.208 28.550 28.738 0.033 0.000 0.901 316 Q HN 0.562 nan 8.270 nan 0.000 0.422 317 E N 0.811 121.008 120.200 -0.005 0.000 4.616 317 E HA 0.093 4.415 4.350 -0.046 0.000 0.487 317 E C -0.184 176.399 176.600 -0.029 0.000 1.290 317 E CA 0.293 56.694 56.400 0.001 0.000 3.081 317 E CB -0.230 29.462 29.700 -0.012 0.000 1.792 317 E HN 0.384 nan 8.360 nan 0.000 0.672 318 R N 0.825 121.288 120.500 -0.060 0.000 3.264 318 R HA -0.293 4.019 4.340 -0.046 0.000 0.251 318 R C 0.519 176.796 176.300 -0.039 0.000 0.971 318 R CA 0.724 56.768 56.100 -0.093 0.000 0.658 318 R CB -2.621 27.539 30.300 -0.235 0.000 1.095 318 R HN 0.711 nan 8.270 nan 0.000 0.443 319 Q N -1.148 118.649 119.800 -0.005 0.000 2.059 319 Q HA -0.436 3.876 4.340 -0.046 0.000 0.424 319 Q C 0.708 176.718 176.000 0.016 0.000 0.752 319 Q CA 2.103 57.906 55.803 0.001 0.000 0.867 319 Q CB -1.075 27.646 28.738 -0.028 0.000 3.364 319 Q HN 0.420 nan 8.270 nan 0.000 0.848 320 E N -1.109 119.043 120.200 -0.079 0.000 4.239 320 E HA -0.337 3.985 4.350 -0.046 0.000 0.203 320 E C 1.240 177.632 176.600 -0.347 0.000 1.320 320 E CA 2.968 59.210 56.400 -0.262 0.000 2.188 320 E CB -1.537 27.938 29.700 -0.375 0.000 1.910 320 E HN 0.516 nan 8.360 nan 0.000 0.267 321 F N -0.117 119.827 119.950 -0.009 0.000 2.206 321 F HA 0.008 4.534 4.527 -0.003 0.000 0.298 321 F C 2.337 178.153 175.800 0.026 0.000 1.090 321 F CA 1.104 59.124 58.000 0.034 0.000 1.323 321 F CB -0.264 38.781 39.000 0.074 0.000 1.028 321 F HN -0.060 nan 8.300 nan 0.000 0.492 322 K N 1.081 121.586 120.400 0.174 0.000 2.209 322 K HA -0.029 4.263 4.320 -0.046 0.000 0.204 322 K C 0.775 177.407 176.600 0.054 0.000 1.048 322 K CA 1.389 57.736 56.287 0.100 0.000 0.940 322 K CB -0.359 32.181 32.500 0.067 0.000 0.729 322 K HN 0.315 nan 8.250 nan 0.000 0.451 323 L N 0.600 121.835 121.223 0.019 0.000 3.255 323 L HA 0.288 4.601 4.340 -0.046 0.000 0.293 323 L C -0.484 176.374 176.870 -0.021 0.000 1.302 323 L CA -0.553 54.287 54.840 -0.000 0.000 0.977 323 L CB 0.671 42.724 42.059 -0.011 0.000 1.390 323 L HN 0.027 nan 8.230 nan 0.000 0.588 324 S N -1.424 114.266 115.700 -0.016 0.000 2.569 324 S HA 0.702 5.144 4.470 -0.046 0.000 0.280 324 S C -0.025 174.589 174.600 0.023 0.000 1.111 324 S CA -0.809 57.374 58.200 -0.029 0.000 0.887 324 S CB 2.099 65.233 63.200 -0.109 0.000 1.095 324 S HN -0.092 nan 8.310 nan 0.000 0.476 325 V N 1.228 121.156 119.914 0.024 0.000 3.524 325 V HA 0.133 4.225 4.120 -0.046 0.000 0.303 325 V C 1.309 177.458 176.094 0.092 0.000 1.130 325 V CA -0.345 61.987 62.300 0.053 0.000 1.225 325 V CB -0.401 31.446 31.823 0.041 0.000 1.056 325 V HN 1.012 nan 8.190 nan 0.000 0.495 326 T N 2.536 117.152 114.554 0.103 0.000 2.819 326 T HA 0.177 4.499 4.350 -0.046 0.000 0.282 326 T C 0.278 175.076 174.700 0.164 0.000 1.013 326 T CA 0.830 63.007 62.100 0.127 0.000 1.159 326 T CB -0.382 68.539 68.868 0.087 0.000 1.007 326 T HN 1.165 nan 8.240 nan 0.000 0.514 327 S N 2.529 118.377 115.700 0.247 0.000 2.548 327 S HA 0.820 5.263 4.470 -0.046 0.000 0.286 327 S C -0.570 174.231 174.600 0.334 0.000 1.098 327 S CA -0.895 57.519 58.200 0.356 0.000 0.930 327 S CB 2.213 65.738 63.200 0.541 0.000 1.070 327 S HN 0.778 nan 8.310 nan 0.000 0.480 328 S N 0.541 116.407 115.700 0.277 0.000 2.549 328 S HA 0.739 5.181 4.470 -0.046 0.000 0.280 328 S C -1.119 173.408 174.600 -0.121 0.000 1.109 328 S CA -0.820 57.418 58.200 0.064 0.000 0.905 328 S CB 1.243 64.441 63.200 -0.004 0.000 1.081 328 S HN 0.993 nan 8.310 nan 0.000 0.477 329 V N 3.204 122.931 119.914 -0.312 0.000 2.328 329 V HA 0.465 4.557 4.120 -0.046 0.000 0.278 329 V C -0.182 175.791 176.094 -0.202 0.000 1.021 329 V CA -0.453 61.599 62.300 -0.414 0.000 0.838 329 V CB 0.602 32.132 31.823 -0.488 0.000 0.999 329 V HN 0.936 nan 8.190 nan 0.000 0.447 330 M N 3.589 123.110 119.600 -0.132 0.000 2.423 330 M HA 0.789 5.241 4.480 -0.046 0.000 0.335 330 M C 0.416 176.650 176.300 -0.110 0.000 1.177 330 M CA -0.219 55.049 55.300 -0.054 0.000 1.038 330 M CB 2.101 34.715 32.600 0.023 0.000 1.641 330 M HN 0.733 nan 8.290 nan 0.000 0.455 331 G N 2.309 111.011 108.800 -0.165 0.000 2.701 331 G HA2 0.785 4.717 3.960 -0.046 0.000 0.300 331 G HA3 0.785 4.717 3.960 -0.046 0.000 0.300 331 G C -1.594 173.114 174.900 -0.321 0.000 1.410 331 G CA -0.449 44.502 45.100 -0.248 0.000 1.014 331 G HN 0.671 nan 8.290 nan 0.000 0.509 332 I N 0.435 120.824 120.570 -0.302 0.000 2.785 332 I HA 0.721 4.863 4.170 -0.046 0.000 0.302 332 I C -0.338 175.622 176.117 -0.262 0.000 1.069 332 I CA -0.957 60.105 61.300 -0.395 0.000 1.045 332 I CB 2.693 40.357 38.000 -0.561 0.000 1.236 332 I HN 0.491 nan 8.210 nan 0.000 0.429 333 S N 2.759 118.304 115.700 -0.259 0.000 2.392 333 S HA 0.722 5.164 4.470 -0.046 0.000 0.246 333 S C -0.815 173.700 174.600 -0.142 0.000 0.999 333 S CA -0.147 57.958 58.200 -0.158 0.000 1.059 333 S CB 0.685 63.791 63.200 -0.156 0.000 1.194 333 S HN 1.046 nan 8.310 nan 0.000 0.421 334 G N 2.702 111.450 108.800 -0.086 0.000 2.570 334 G HA2 0.597 4.530 3.960 -0.046 0.000 0.310 334 G HA3 0.597 4.530 3.960 -0.046 0.000 0.310 334 G C -2.387 172.372 174.900 -0.234 0.000 1.266 334 G CA -0.428 44.640 45.100 -0.053 0.000 0.825 334 G HN 0.470 nan 8.290 nan 0.000 0.483 335 Y N 0.275 120.636 120.300 0.102 0.000 2.446 335 Y HA 0.621 5.144 4.550 -0.045 0.000 0.345 335 Y C 0.641 176.450 175.900 -0.152 0.000 0.984 335 Y CA -0.605 57.481 58.100 -0.022 0.000 1.058 335 Y CB 2.485 40.940 38.460 -0.008 0.000 1.220 335 Y HN 0.435 nan 8.280 nan 0.000 0.455 336 S N 3.139 118.759 115.700 -0.133 0.000 2.565 336 S HA 0.203 4.646 4.470 -0.046 0.000 0.276 336 S C 1.347 175.883 174.600 -0.108 0.000 1.326 336 S CA -0.651 57.356 58.200 -0.322 0.000 1.045 336 S CB 0.617 63.615 63.200 -0.336 0.000 0.918 336 S HN 0.670 nan 8.310 nan 0.000 0.505 337 L N 1.476 122.643 121.223 -0.093 0.000 1.933 337 L HA -0.158 4.154 4.340 -0.046 0.000 0.220 337 L C 1.676 178.535 176.870 -0.018 0.000 1.078 337 L CA 1.596 56.424 54.840 -0.021 0.000 0.773 337 L CB -0.761 41.296 42.059 -0.003 0.000 0.890 337 L HN 0.791 nan 8.230 nan 0.000 0.434 338 A N -0.582 122.224 122.820 -0.023 0.000 2.327 338 A HA 0.271 4.564 4.320 -0.046 0.000 0.255 338 A C 0.008 177.583 177.584 -0.013 0.000 1.099 338 A CA -0.140 51.892 52.037 -0.007 0.000 0.801 338 A CB 0.131 19.136 19.000 0.007 0.000 1.062 338 A HN 0.337 nan 8.150 nan 0.000 0.496 339 T N 3.155 117.713 114.554 0.006 0.000 2.733 339 T HA 0.475 4.798 4.350 -0.046 0.000 0.294 339 T C -2.527 172.186 174.700 0.023 0.000 0.956 339 T CA -0.824 61.285 62.100 0.015 0.000 0.987 339 T CB 0.701 69.585 68.868 0.027 0.000 0.920 339 T HN 0.527 nan 8.240 nan 0.000 0.470 340 P HA 0.138 nan 4.420 nan 0.000 0.264 340 P C -0.331 177.002 177.300 0.056 0.000 1.193 340 P CA -0.179 62.929 63.100 0.013 0.000 0.763 340 P CB 0.418 32.112 31.700 -0.009 0.000 0.810 341 S N 2.306 118.049 115.700 0.073 0.000 2.751 341 S HA 0.323 4.766 4.470 -0.046 0.000 0.148 341 S C -0.710 173.993 174.600 0.170 0.000 1.057 341 S CA -0.687 57.595 58.200 0.137 0.000 1.103 341 S CB -1.029 62.242 63.200 0.119 0.000 1.709 341 S HN 0.384 nan 8.310 nan 0.000 0.484 342 L N 1.739 123.049 121.223 0.146 0.000 2.563 342 L HA 0.602 4.914 4.340 -0.046 0.000 0.259 342 L C -1.528 175.400 176.870 0.096 0.000 1.034 342 L CA -0.593 54.342 54.840 0.159 0.000 0.899 342 L CB 0.480 42.603 42.059 0.106 0.000 1.159 342 L HN 0.440 nan 8.230 nan 0.000 0.456 343 F N 4.475 124.443 119.950 0.030 0.000 2.519 343 F HA 0.282 4.782 4.527 -0.045 0.000 0.375 343 F C -1.647 174.173 175.800 0.034 0.000 1.084 343 F CA -1.559 56.487 58.000 0.077 0.000 1.147 343 F CB -0.264 38.877 39.000 0.235 0.000 1.088 343 F HN 0.311 nan 8.300 nan 0.000 0.555 344 P HA 0.143 nan 4.420 nan 0.000 0.275 344 P C -0.353 177.091 177.300 0.241 0.000 1.227 344 P CA -0.472 62.715 63.100 0.146 0.000 0.781 344 P CB 0.838 32.595 31.700 0.094 0.000 0.906 345 S N 0.847 116.683 115.700 0.227 0.000 2.596 345 S HA 0.032 4.474 4.470 -0.046 0.000 0.260 345 S C 1.464 176.182 174.600 0.198 0.000 1.336 345 S CA 0.346 58.664 58.200 0.196 0.000 0.993 345 S CB -0.040 63.254 63.200 0.157 0.000 0.923 345 S HN 0.475 nan 8.310 nan 0.000 0.567 346 S N 0.813 116.611 115.700 0.164 0.000 2.419 346 S HA -0.069 4.374 4.470 -0.046 0.000 0.233 346 S C 1.855 176.537 174.600 0.136 0.000 1.016 346 S CA 0.669 58.957 58.200 0.147 0.000 0.974 346 S CB -1.102 62.166 63.200 0.113 0.000 0.786 346 S HN 1.118 nan 8.310 nan 0.000 0.492 347 A N 1.575 124.472 122.820 0.129 0.000 2.067 347 A HA 0.032 4.324 4.320 -0.046 0.000 0.217 347 A C 1.856 179.542 177.584 0.171 0.000 1.156 347 A CA 1.133 53.240 52.037 0.117 0.000 0.683 347 A CB -0.384 18.677 19.000 0.101 0.000 0.808 347 A HN 0.417 nan 8.150 nan 0.000 0.455 348 D N -0.667 119.858 120.400 0.208 0.000 2.137 348 D HA 0.055 4.667 4.640 -0.046 0.000 0.202 348 D C 1.147 177.657 176.300 0.349 0.000 0.970 348 D CA 1.632 55.794 54.000 0.270 0.000 0.837 348 D CB 0.137 41.123 40.800 0.310 0.000 0.981 348 D HN 0.412 nan 8.370 nan 0.000 0.475 349 V N -2.067 118.028 119.914 0.301 0.000 3.164 349 V HA 0.634 4.726 4.120 -0.046 0.000 0.313 349 V C -0.730 175.496 176.094 0.221 0.000 1.188 349 V CA -0.967 61.510 62.300 0.295 0.000 1.058 349 V CB 2.697 34.706 31.823 0.311 0.000 1.110 349 V HN -0.119 nan 8.190 nan 0.000 0.453 350 I N 1.048 121.741 120.570 0.204 0.000 2.534 350 I HA 0.430 4.573 4.170 -0.046 0.000 0.286 350 I C -1.118 175.112 176.117 0.187 0.000 1.094 350 I CA -0.670 60.734 61.300 0.173 0.000 1.055 350 I CB 2.253 40.343 38.000 0.150 0.000 1.225 350 I HN 0.483 nan 8.210 nan 0.000 0.435 351 V N 7.120 127.138 119.914 0.173 0.000 2.259 351 V HA 0.294 4.387 4.120 -0.046 0.000 0.267 351 V C -2.093 174.102 176.094 0.168 0.000 1.051 351 V CA -1.684 60.719 62.300 0.171 0.000 0.830 351 V CB 0.224 32.125 31.823 0.130 0.000 1.080 351 V HN 0.548 nan 8.190 nan 0.000 0.467 352 P HA -0.030 nan 4.420 nan 0.000 0.266 352 P C 1.108 178.501 177.300 0.156 0.000 1.186 352 P CA 0.025 63.251 63.100 0.210 0.000 0.767 352 P CB 0.658 32.536 31.700 0.298 0.000 0.820 353 K N 0.960 121.441 120.400 0.134 0.000 2.211 353 K HA -0.068 4.224 4.320 -0.046 0.000 0.204 353 K C 0.443 177.104 176.600 0.102 0.000 1.047 353 K CA 1.187 57.539 56.287 0.107 0.000 0.935 353 K CB -0.061 32.494 32.500 0.092 0.000 0.728 353 K HN 0.513 nan 8.250 nan 0.000 0.452 354 S N -1.544 114.223 115.700 0.112 0.000 2.643 354 S HA 0.264 4.707 4.470 -0.046 0.000 0.270 354 S C 0.397 175.054 174.600 0.094 0.000 1.166 354 S CA -1.060 57.193 58.200 0.088 0.000 0.815 354 S CB 1.675 64.924 63.200 0.081 0.000 1.139 354 S HN 0.207 nan 8.310 nan 0.000 0.472 355 R N 1.018 121.547 120.500 0.049 0.000 2.094 355 R HA -0.142 4.170 4.340 -0.046 0.000 0.239 355 R C 2.093 178.457 176.300 0.108 0.000 1.137 355 R CA 2.057 58.186 56.100 0.049 0.000 0.943 355 R CB -0.658 29.648 30.300 0.010 0.000 0.850 355 R HN 0.788 nan 8.270 nan 0.000 0.433 356 K N 0.241 120.688 120.400 0.078 0.000 2.044 356 K HA -0.250 4.042 4.320 -0.046 0.000 0.210 356 K C 2.275 178.925 176.600 0.083 0.000 1.049 356 K CA 2.089 58.416 56.287 0.067 0.000 0.927 356 K CB -0.095 32.438 32.500 0.055 0.000 0.713 356 K HN 0.279 nan 8.250 nan 0.000 0.443 357 Q N -0.651 119.223 119.800 0.124 0.000 2.083 357 Q HA -0.155 4.157 4.340 -0.046 0.000 0.198 357 Q C 1.974 178.045 176.000 0.119 0.000 0.969 357 Q CA 1.330 57.223 55.803 0.151 0.000 0.838 357 Q CB -0.120 28.736 28.738 0.198 0.000 0.900 357 Q HN 0.333 nan 8.270 nan 0.000 0.436 358 F N 1.336 121.293 119.950 0.011 0.000 2.043 358 F HA -0.289 4.209 4.527 -0.048 0.000 0.297 358 F C 2.271 178.019 175.800 -0.087 0.000 1.121 358 F CA 1.919 59.905 58.000 -0.023 0.000 1.199 358 F CB -0.088 38.897 39.000 -0.025 0.000 0.968 358 F HN -0.035 nan 8.300 nan 0.000 0.478 359 R N 0.170 120.759 120.500 0.149 0.000 2.103 359 R HA -0.211 4.102 4.340 -0.046 0.000 0.242 359 R C 2.438 178.617 176.300 -0.201 0.000 1.142 359 R CA 1.303 57.389 56.100 -0.023 0.000 0.960 359 R CB -0.982 29.335 30.300 0.029 0.000 0.858 359 R HN 0.462 nan 8.270 nan 0.000 0.439 360 A N 1.193 123.896 122.820 -0.194 0.000 1.917 360 A HA -0.174 4.119 4.320 -0.046 0.000 0.219 360 A C 2.109 179.353 177.584 -0.567 0.000 1.182 360 A CA 1.499 53.327 52.037 -0.349 0.000 0.633 360 A CB -0.483 18.368 19.000 -0.248 0.000 0.819 360 A HN 0.243 nan 8.150 nan 0.000 0.448 361 I N -1.502 118.794 120.570 -0.458 0.000 2.716 361 I HA -0.103 4.039 4.170 -0.046 0.000 0.259 361 I C 2.409 178.392 176.117 -0.224 0.000 1.172 361 I CA 1.192 62.278 61.300 -0.356 0.000 1.478 361 I CB -0.250 37.606 38.000 -0.240 0.000 1.104 361 I HN 0.308 nan 8.210 nan 0.000 0.439 362 K N 1.769 121.935 120.400 -0.389 0.000 2.062 362 K HA -0.167 4.125 4.320 -0.046 0.000 0.205 362 K C 2.189 178.639 176.600 -0.251 0.000 1.051 362 K CA 1.211 57.221 56.287 -0.462 0.000 0.941 362 K CB 0.066 32.108 32.500 -0.765 0.000 0.719 362 K HN 0.039 nan 8.250 nan 0.000 0.440 363 K N -0.392 119.856 120.400 -0.253 0.000 2.360 363 K HA -0.147 4.145 4.320 -0.046 0.000 0.201 363 K C 1.484 178.045 176.600 -0.065 0.000 1.046 363 K CA 0.913 57.099 56.287 -0.168 0.000 0.945 363 K CB 0.001 32.370 32.500 -0.217 0.000 0.750 363 K HN 0.149 nan 8.250 nan 0.000 0.464 364 Y N 0.328 120.587 120.300 -0.068 0.000 2.483 364 Y HA -0.124 4.398 4.550 -0.047 0.000 0.291 364 Y C 1.620 177.598 175.900 0.130 0.000 1.143 364 Y CA 0.784 58.881 58.100 -0.005 0.000 1.289 364 Y CB 0.084 38.504 38.460 -0.067 0.000 0.983 364 Y HN 0.063 nan 8.280 nan 0.000 0.556 365 I N -1.973 118.792 120.570 0.325 0.000 3.578 365 I HA -0.143 4.000 4.170 -0.046 0.000 0.238 365 I C 2.341 178.694 176.117 0.393 0.000 1.080 365 I CA 1.020 62.580 61.300 0.433 0.000 1.538 365 I CB -0.565 37.696 38.000 0.434 0.000 1.477 365 I HN -0.003 nan 8.210 nan 0.000 0.464 366 T N -0.943 113.714 114.554 0.172 0.000 2.918 366 T HA -0.124 4.199 4.350 -0.046 0.000 0.271 366 T C 1.618 176.400 174.700 0.137 0.000 1.104 366 T CA 1.460 63.600 62.100 0.068 0.000 1.114 366 T CB -0.770 68.054 68.868 -0.074 0.000 0.855 366 T HN 0.474 nan 8.240 nan 0.000 0.518 367 G N 0.000 108.895 108.800 0.158 0.000 2.719 367 G HA2 0.196 4.128 3.960 -0.046 0.000 0.211 367 G HA3 0.196 4.128 3.960 -0.046 0.000 0.211 367 G C 0.444 175.453 174.900 0.181 0.000 1.140 367 G CA -0.281 44.893 45.100 0.123 0.000 0.790 367 G HN 0.549 nan 8.290 nan 0.000 0.529 368 E N 1.146 121.510 120.200 0.272 0.000 2.404 368 E HA 0.230 4.553 4.350 -0.046 0.000 0.261 368 E C -0.084 176.648 176.600 0.220 0.000 1.074 368 E CA -0.081 56.426 56.400 0.178 0.000 0.917 368 E CB 0.411 30.149 29.700 0.063 0.000 0.965 368 E HN 0.363 nan 8.360 nan 0.000 0.433 369 E N 2.201 122.429 120.200 0.047 0.000 2.301 369 E HA 0.138 4.461 4.350 -0.046 0.000 0.275 369 E C -0.610 175.958 176.600 -0.053 0.000 1.030 369 E CA -0.017 56.450 56.400 0.111 0.000 0.852 369 E CB 0.650 30.393 29.700 0.073 0.000 1.060 369 E HN 0.546 nan 8.360 nan 0.000 0.401 370 Y N 0.602 121.017 120.300 0.191 0.000 2.707 370 Y HA 0.059 4.582 4.550 -0.046 0.000 0.249 370 Y C 0.493 176.558 175.900 0.275 0.000 1.166 370 Y CA -0.469 57.790 58.100 0.264 0.000 1.184 370 Y CB 0.497 39.103 38.460 0.244 0.000 1.240 370 Y HN 0.515 nan 8.280 nan 0.000 0.547 371 D N -0.459 120.110 120.400 0.280 0.000 2.378 371 D HA -0.021 4.591 4.640 -0.046 0.000 0.227 371 D C 0.278 176.719 176.300 0.235 0.000 1.012 371 D CA 0.621 54.754 54.000 0.222 0.000 0.905 371 D CB -0.325 40.558 40.800 0.139 0.000 0.895 371 D HN 0.211 nan 8.370 nan 0.000 0.532 372 T N -4.194 110.508 114.554 0.246 0.000 3.105 372 T HA 0.222 4.544 4.350 -0.046 0.000 0.321 372 T C 0.374 174.977 174.700 -0.162 0.000 1.135 372 T CA -0.947 61.203 62.100 0.083 0.000 1.053 372 T CB 1.854 70.727 68.868 0.008 0.000 1.133 372 T HN -0.061 nan 8.240 nan 0.000 0.463 373 E N 0.964 120.797 120.200 -0.612 0.000 2.444 373 E HA -0.238 4.085 4.350 -0.046 0.000 0.204 373 E C 1.270 177.637 176.600 -0.388 0.000 1.049 373 E CA 1.235 57.049 56.400 -0.977 0.000 0.872 373 E CB 0.129 29.413 29.700 -0.694 0.000 0.791 373 E HN 0.704 nan 8.360 nan 0.000 0.548 374 E N -0.461 119.607 120.200 -0.220 0.000 2.017 374 E HA -0.167 4.155 4.350 -0.046 0.000 0.193 374 E C 2.111 178.639 176.600 -0.119 0.000 0.997 374 E CA 1.152 57.479 56.400 -0.122 0.000 0.804 374 E CB -0.461 29.194 29.700 -0.076 0.000 0.757 374 E HN 0.432 nan 8.360 nan 0.000 0.448 375 G N 1.324 110.023 108.800 -0.168 0.000 2.469 375 G HA2 -0.285 3.648 3.960 -0.046 0.000 0.219 375 G HA3 -0.285 3.648 3.960 -0.046 0.000 0.219 375 G C 1.705 176.435 174.900 -0.283 0.000 1.150 375 G CA 1.370 46.289 45.100 -0.302 0.000 0.763 375 G HN 0.367 nan 8.290 nan 0.000 0.561 376 A N 0.257 123.011 122.820 -0.109 0.000 1.968 376 A HA 0.182 4.475 4.320 -0.046 0.000 0.217 376 A C 2.384 180.102 177.584 0.225 0.000 1.169 376 A CA 0.978 53.153 52.037 0.229 0.000 0.638 376 A CB -0.216 19.042 19.000 0.429 0.000 0.812 376 A HN 0.395 nan 8.150 nan 0.000 0.446 377 I N -0.986 119.641 120.570 0.095 0.000 2.233 377 I HA -0.186 3.956 4.170 -0.046 0.000 0.243 377 I C 2.566 178.782 176.117 0.165 0.000 1.093 377 I CA 1.546 62.929 61.300 0.140 0.000 1.380 377 I CB -0.290 37.737 38.000 0.046 0.000 1.067 377 I HN 0.321 nan 8.210 nan 0.000 0.413 378 E N 1.599 121.839 120.200 0.068 0.000 2.048 378 E HA -0.268 4.054 4.350 -0.046 0.000 0.202 378 E C 2.106 178.755 176.600 0.082 0.000 1.021 378 E CA 2.153 58.578 56.400 0.041 0.000 0.825 378 E CB -0.379 29.319 29.700 -0.005 0.000 0.756 378 E HN 0.415 nan 8.360 nan 0.000 0.454 379 A N -0.543 122.368 122.820 0.153 0.000 2.084 379 A HA -0.167 4.125 4.320 -0.046 0.000 0.221 379 A C 2.139 179.918 177.584 0.325 0.000 1.161 379 A CA 1.610 53.806 52.037 0.265 0.000 0.653 379 A CB -0.847 18.413 19.000 0.432 0.000 0.802 379 A HN 0.465 nan 8.150 nan 0.000 0.457 380 F N 1.594 121.666 119.950 0.203 0.000 2.123 380 F HA -0.089 4.410 4.527 -0.047 0.000 0.289 380 F C 2.644 178.388 175.800 -0.094 0.000 1.099 380 F CA 2.265 60.325 58.000 0.099 0.000 1.234 380 F CB -1.026 38.068 39.000 0.158 0.000 1.034 380 F HN 0.279 nan 8.300 nan 0.000 0.479 381 T N -0.469 113.856 114.554 -0.381 0.000 2.607 381 T HA -0.277 4.045 4.350 -0.046 0.000 0.267 381 T C 1.799 176.238 174.700 -0.436 0.000 1.049 381 T CA 1.751 63.546 62.100 -0.509 0.000 1.162 381 T CB -1.115 67.645 68.868 -0.180 0.000 0.863 381 T HN 0.272 nan 8.240 nan 0.000 0.424 382 N N 1.175 119.668 118.700 -0.344 0.000 2.334 382 N HA -0.012 4.701 4.740 -0.046 0.000 0.187 382 N C 1.714 176.817 175.510 -0.677 0.000 1.016 382 N CA 0.858 53.580 53.050 -0.547 0.000 0.879 382 N CB -0.377 37.713 38.487 -0.662 0.000 0.965 382 N HN 0.518 nan 8.380 nan 0.000 0.438 383 I N 0.584 120.896 120.570 -0.429 0.000 2.494 383 I HA -0.132 4.010 4.170 -0.046 0.000 0.250 383 I C 2.315 178.302 176.117 -0.216 0.000 1.112 383 I CA 0.539 61.690 61.300 -0.250 0.000 1.438 383 I CB -0.131 37.823 38.000 -0.076 0.000 1.111 383 I HN 0.185 nan 8.210 nan 0.000 0.431 384 R N 1.062 121.307 120.500 -0.426 0.000 2.066 384 R HA -0.130 4.183 4.340 -0.046 0.000 0.232 384 R C 1.663 177.835 176.300 -0.215 0.000 1.131 384 R CA 1.683 57.570 56.100 -0.355 0.000 0.955 384 R CB -0.843 29.119 30.300 -0.565 0.000 0.851 384 R HN 0.093 nan 8.270 nan 0.000 0.432 385 D N 0.318 120.573 120.400 -0.241 0.000 2.154 385 D HA -0.245 4.368 4.640 -0.046 0.000 0.190 385 D C 1.588 177.847 176.300 -0.068 0.000 1.003 385 D CA 1.749 55.660 54.000 -0.148 0.000 0.849 385 D CB -0.425 40.282 40.800 -0.155 0.000 0.942 385 D HN 0.297 nan 8.370 nan 0.000 0.446 386 F N 0.470 120.311 119.950 -0.182 0.000 2.206 386 F HA -0.015 4.486 4.527 -0.044 0.000 0.298 386 F C 2.155 177.937 175.800 -0.030 0.000 1.090 386 F CA 0.786 58.743 58.000 -0.071 0.000 1.323 386 F CB -0.011 38.982 39.000 -0.011 0.000 1.028 386 F HN -0.095 nan 8.300 nan 0.000 0.492 387 L N -0.227 121.103 121.223 0.178 0.000 2.027 387 L HA -0.224 4.089 4.340 -0.046 0.000 0.206 387 L C 2.539 179.381 176.870 -0.047 0.000 1.074 387 L CA 0.734 55.634 54.840 0.100 0.000 0.745 387 L CB -0.799 41.312 42.059 0.087 0.000 0.898 387 L HN 0.266 nan 8.230 nan 0.000 0.433 388 L N -0.073 121.110 121.223 -0.066 0.000 1.956 388 L HA -0.277 4.035 4.340 -0.046 0.000 0.216 388 L C 2.627 179.427 176.870 -0.116 0.000 1.073 388 L CA 1.979 56.771 54.840 -0.081 0.000 0.762 388 L CB -0.544 41.466 42.059 -0.082 0.000 0.889 388 L HN 0.234 nan 8.230 nan 0.000 0.433 389 L N 0.383 121.510 121.223 -0.159 0.000 1.933 389 L HA -0.218 4.094 4.340 -0.046 0.000 0.220 389 L C 2.647 179.373 176.870 -0.241 0.000 1.078 389 L CA 1.928 56.655 54.840 -0.188 0.000 0.773 389 L CB -0.700 41.237 42.059 -0.203 0.000 0.890 389 L HN 0.237 nan 8.230 nan 0.000 0.434 390 R N -1.193 119.047 120.500 -0.432 0.000 2.317 390 R HA 0.187 4.499 4.340 -0.046 0.000 0.208 390 R C 1.199 177.353 176.300 -0.243 0.000 0.914 390 R CA 0.544 56.398 56.100 -0.411 0.000 1.060 390 R CB -0.050 29.810 30.300 -0.733 0.000 1.015 390 R HN 0.497 nan 8.270 nan 0.000 0.498 391 M N -1.145 118.348 119.600 -0.179 0.000 2.241 391 M HA 0.266 4.719 4.480 -0.046 0.000 0.374 391 M C 0.056 176.338 176.300 -0.030 0.000 0.922 391 M CA -0.133 55.133 55.300 -0.057 0.000 1.031 391 M CB 1.077 33.688 32.600 0.018 0.000 1.864 391 M HN -0.026 nan 8.290 nan 0.000 0.636 392 A N 1.970 124.759 122.820 -0.052 0.000 2.466 392 A HA -0.141 4.152 4.320 -0.046 0.000 0.295 392 A C 0.137 177.715 177.584 -0.010 0.000 1.465 392 A CA 1.339 53.358 52.037 -0.031 0.000 0.744 392 A CB -2.169 16.819 19.000 -0.020 0.000 1.098 392 A HN 0.532 nan 8.150 nan 0.000 0.402 393 T N -0.365 114.183 114.554 -0.010 0.000 2.645 393 T HA 0.804 5.126 4.350 -0.046 0.000 0.300 393 T C -0.766 173.929 174.700 -0.008 0.000 1.210 393 T CA -0.421 61.681 62.100 0.005 0.000 1.034 393 T CB 1.554 70.440 68.868 0.030 0.000 1.537 393 T HN 1.396 nan 8.240 nan 0.000 0.492 394 N N -0.387 118.309 118.700 -0.008 0.000 3.043 394 N HA 0.288 5.001 4.740 -0.046 0.000 0.243 394 N C -1.208 174.280 175.510 -0.037 0.000 1.347 394 N CA -0.805 52.227 53.050 -0.031 0.000 0.896 394 N CB 0.842 39.310 38.487 -0.032 0.000 1.501 394 N HN 0.589 nan 8.380 nan 0.000 0.504 395 L N -0.142 121.048 121.223 -0.056 0.000 2.444 395 L HA 0.085 4.398 4.340 -0.046 0.000 0.251 395 L C 0.675 177.481 176.870 -0.107 0.000 1.247 395 L CA -0.244 54.547 54.840 -0.081 0.000 0.825 395 L CB 0.010 42.039 42.059 -0.051 0.000 1.129 395 L HN 0.366 nan 8.230 nan 0.000 0.527 396 Q N 0.636 120.287 119.800 -0.249 0.000 2.271 396 Q HA 0.285 4.597 4.340 -0.046 0.000 0.258 396 Q C -0.503 175.500 176.000 0.005 0.000 0.936 396 Q CA -0.356 55.333 55.803 -0.190 0.000 0.909 396 Q CB 1.808 30.292 28.738 -0.423 0.000 1.253 396 Q HN 0.685 nan 8.270 nan 0.000 0.440 397 S N 2.445 118.195 115.700 0.085 0.000 2.562 397 S HA 0.689 5.132 4.470 -0.046 0.000 0.275 397 S C -0.115 174.610 174.600 0.209 0.000 1.281 397 S CA -0.715 57.575 58.200 0.151 0.000 1.045 397 S CB 0.782 64.046 63.200 0.106 0.000 0.962 397 S HN 0.517 nan 8.310 nan 0.000 0.503 398 L N 2.391 123.775 121.223 0.267 0.000 2.381 398 L HA 0.418 4.730 4.340 -0.046 0.000 0.274 398 L C -0.565 176.463 176.870 0.265 0.000 0.988 398 L CA -0.604 54.413 54.840 0.295 0.000 0.824 398 L CB 2.482 44.786 42.059 0.409 0.000 1.263 398 L HN 0.776 nan 8.230 nan 0.000 0.410 399 T N 1.733 116.403 114.554 0.194 0.000 2.762 399 T HA 0.293 4.615 4.350 -0.046 0.000 0.303 399 T C 0.593 175.398 174.700 0.176 0.000 0.977 399 T CA -0.518 61.678 62.100 0.161 0.000 0.961 399 T CB 1.090 70.020 68.868 0.104 0.000 0.944 399 T HN 0.703 nan 8.240 nan 0.000 0.481 400 G N 2.549 111.495 108.800 0.245 0.000 2.380 400 G HA2 0.359 4.291 3.960 -0.046 0.000 0.242 400 G HA3 0.359 4.291 3.960 -0.046 0.000 0.242 400 G C 0.218 175.195 174.900 0.128 0.000 1.298 400 G CA -0.689 44.544 45.100 0.222 0.000 0.878 400 G HN 0.803 nan 8.290 nan 0.000 0.542 401 K N 1.683 122.133 120.400 0.083 0.000 3.253 401 K HA 0.375 4.667 4.320 -0.046 0.000 0.174 401 K C -0.178 176.447 176.600 0.042 0.000 1.071 401 K CA -0.725 55.597 56.287 0.058 0.000 0.836 401 K CB 0.968 33.495 32.500 0.044 0.000 0.922 401 K HN 0.344 nan 8.250 nan 0.000 0.565 402 R N 1.845 122.372 120.500 0.046 0.000 2.473 402 R HA 0.146 4.458 4.340 -0.046 0.000 0.303 402 R C -0.897 175.433 176.300 0.050 0.000 1.002 402 R CA -0.433 55.688 56.100 0.034 0.000 0.884 402 R CB 1.237 31.544 30.300 0.012 0.000 1.173 402 R HN 0.357 nan 8.270 nan 0.000 0.464 403 E N 3.525 123.759 120.200 0.057 0.000 2.376 403 E HA 0.012 4.335 4.350 -0.046 0.000 0.266 403 E C 0.132 176.822 176.600 0.150 0.000 1.009 403 E CA 0.641 57.090 56.400 0.081 0.000 0.902 403 E CB 0.317 30.055 29.700 0.064 0.000 0.972 403 E HN 0.741 nan 8.360 nan 0.000 0.439 404 H N 0.000 119.075 119.070 0.008 0.000 2.539 404 H HA 0.000 4.529 4.556 -0.045 0.000 0.296 404 H CA 0.000 56.050 56.048 0.003 0.000 1.023 404 H CB 0.000 29.762 29.762 0.000 0.000 1.292 404 H HN 0.000 nan 8.280 nan 0.000 0.496