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 1jbw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNYTETVAYI HSFPRLAKTG DHRRILTLLH ALGNPQQQGR YIHVTGTNGK DATA SEQUENCE GSAANAIAHV LEASGLTVGL YTSPFIMRFN ERIMIDHEPI PDAALVNAVA DATA SEQUENCE FVRAALERLQ QQQADFNVTE FEFITALAYW YFRQRQVDVA VIEVGIGGDT DATA SEQUENCE DSTNVITPVV SVLTEVALDH QKLLGHTITA IAKHXAGIIK RGIPVVTGNL DATA SEQUENCE VPDAAAVVAA KVATTGSQWL RFDRDFSVPK AKLHGWGQRF TYEDQDGRIS DATA SEQUENCE DLEVPLVGDY QQRNMAIAIQ TAKVYAKQTE WPLTPQNIRQ GLAASHWPAR DATA SEQUENCE LEKISDTPLI VIDGAHNPDG INGLITALKQ LFSQPITVIA GILADKDYAA DATA SEQUENCE MADRLTAAFS TVYLVPVPGT XXXXXXXXXX XXXXXRLKDS WQEALAASLN DATA SEQUENCE DVPDQPIVIT GSLYLASAVR QTLLG 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.263 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.530 32.600 -0.117 0.000 1.302 2 N N 0.589 119.283 118.700 -0.009 0.000 2.418 2 N HA 0.234 4.945 4.740 -0.049 0.000 0.283 2 N C 0.386 175.925 175.510 0.049 0.000 1.267 2 N CA -0.383 52.689 53.050 0.036 0.000 0.975 2 N CB 0.169 38.682 38.487 0.043 0.000 1.167 2 N HN 0.718 nan 8.380 nan 0.000 0.581 3 Y N -0.193 120.100 120.300 -0.012 0.000 2.097 3 Y HA -0.188 4.333 4.550 -0.049 0.000 0.282 3 Y C 2.023 177.907 175.900 -0.027 0.000 1.152 3 Y CA 2.481 60.572 58.100 -0.015 0.000 1.136 3 Y CB -0.810 37.647 38.460 -0.005 0.000 0.975 3 Y HN 0.570 nan 8.280 nan 0.000 0.498 4 T N 0.604 115.108 114.554 -0.084 0.000 2.684 4 T HA -0.202 4.118 4.350 -0.049 0.000 0.267 4 T C 1.595 176.181 174.700 -0.190 0.000 1.036 4 T CA 1.916 63.914 62.100 -0.171 0.000 1.148 4 T CB -0.273 68.597 68.868 0.003 0.000 0.863 4 T HN 0.503 nan 8.240 nan 0.000 0.436 5 E N 0.568 120.699 120.200 -0.114 0.000 2.077 5 E HA -0.106 4.215 4.350 -0.049 0.000 0.193 5 E C 2.494 179.024 176.600 -0.117 0.000 0.989 5 E CA 1.357 57.702 56.400 -0.091 0.000 0.800 5 E CB -0.351 29.311 29.700 -0.062 0.000 0.746 5 E HN 0.358 nan 8.360 nan 0.000 0.452 6 T N 1.127 115.586 114.554 -0.159 0.000 2.635 6 T HA -0.167 4.154 4.350 -0.049 0.000 0.267 6 T C 2.126 176.684 174.700 -0.238 0.000 1.040 6 T CA 1.428 63.438 62.100 -0.150 0.000 1.156 6 T CB -0.288 68.493 68.868 -0.145 0.000 0.863 6 T HN -0.021 nan 8.240 nan 0.000 0.430 7 V N 1.660 121.292 119.914 -0.469 0.000 2.295 7 V HA -0.177 3.914 4.120 -0.049 0.000 0.246 7 V C 2.877 178.671 176.094 -0.499 0.000 1.049 7 V CA 1.714 63.615 62.300 -0.664 0.000 1.024 7 V CB -1.257 30.129 31.823 -0.729 0.000 0.648 7 V HN 0.545 nan 8.190 nan 0.000 0.447 8 A N -0.900 121.773 122.820 -0.244 0.000 1.940 8 A HA -0.292 3.999 4.320 -0.049 0.000 0.219 8 A C 2.159 179.691 177.584 -0.086 0.000 1.176 8 A CA 2.205 54.187 52.037 -0.093 0.000 0.631 8 A CB -0.779 18.193 19.000 -0.048 0.000 0.814 8 A HN 0.685 nan 8.150 nan 0.000 0.446 9 Y N 0.343 120.511 120.300 -0.219 0.000 2.145 9 Y HA -0.166 4.355 4.550 -0.048 0.000 0.286 9 Y C 1.956 177.750 175.900 -0.177 0.000 1.145 9 Y CA 1.713 59.691 58.100 -0.203 0.000 1.148 9 Y CB -0.299 38.050 38.460 -0.186 0.000 0.981 9 Y HN 0.259 nan 8.280 nan 0.000 0.507 10 I N -0.252 120.152 120.570 -0.277 0.000 2.208 10 I HA -0.380 3.761 4.170 -0.049 0.000 0.245 10 I C 1.732 177.736 176.117 -0.187 0.000 1.097 10 I CA 1.944 63.026 61.300 -0.364 0.000 1.363 10 I CB -0.507 37.165 38.000 -0.547 0.000 1.051 10 I HN 0.319 nan 8.210 nan 0.000 0.413 11 H N -0.801 118.196 119.070 -0.122 0.000 2.556 11 H HA -0.006 4.523 4.556 -0.045 0.000 0.268 11 H C 2.085 177.373 175.328 -0.066 0.000 0.996 11 H CA 0.616 56.633 56.048 -0.051 0.000 1.157 11 H CB 0.150 29.881 29.762 -0.050 0.000 1.355 11 H HN 0.330 nan 8.280 nan 0.000 0.597 12 S N -0.141 115.522 115.700 -0.062 0.000 2.548 12 S HA 0.018 4.459 4.470 -0.049 0.000 0.215 12 S C 0.318 174.755 174.600 -0.273 0.000 0.976 12 S CA -0.499 57.591 58.200 -0.183 0.000 0.908 12 S CB -0.274 62.751 63.200 -0.292 0.000 0.781 12 S HN 0.041 nan 8.310 nan 0.000 0.519 13 F N 4.203 123.994 119.950 -0.265 0.000 2.553 13 F HA 0.353 4.850 4.527 -0.051 0.000 0.356 13 F C -1.475 174.253 175.800 -0.120 0.000 1.142 13 F CA -1.785 56.077 58.000 -0.229 0.000 1.322 13 F CB 0.164 39.022 39.000 -0.236 0.000 1.126 13 F HN 0.115 nan 8.300 nan 0.000 0.599 14 P HA 0.115 nan 4.420 nan 0.000 0.274 14 P C -0.922 176.408 177.300 0.051 0.000 1.237 14 P CA -0.491 62.612 63.100 0.005 0.000 0.793 14 P CB 0.714 32.391 31.700 -0.037 0.000 0.977 15 R N 2.136 122.651 120.500 0.025 0.000 2.287 15 R HA 0.427 4.738 4.340 -0.049 0.000 0.327 15 R C 0.146 176.458 176.300 0.019 0.000 1.109 15 R CA -0.565 55.553 56.100 0.030 0.000 1.013 15 R CB -0.384 29.924 30.300 0.014 0.000 1.126 15 R HN 0.524 nan 8.270 nan 0.000 0.503 16 L N 1.141 122.381 121.223 0.029 0.000 2.431 16 L HA 0.515 4.826 4.340 -0.049 0.000 0.260 16 L C 1.138 178.020 176.870 0.020 0.000 1.098 16 L CA -0.953 53.897 54.840 0.017 0.000 0.800 16 L CB 0.547 42.614 42.059 0.013 0.000 1.210 16 L HN 0.479 nan 8.230 nan 0.000 0.465 17 A N 0.715 123.544 122.820 0.015 0.000 2.504 17 A HA 0.150 4.441 4.320 -0.049 0.000 0.242 17 A C -0.173 177.426 177.584 0.024 0.000 1.100 17 A CA 0.121 52.168 52.037 0.016 0.000 0.786 17 A CB -0.088 18.921 19.000 0.014 0.000 1.050 17 A HN 0.675 nan 8.150 nan 0.000 0.512 18 K N 0.926 121.338 120.400 0.020 0.000 2.655 18 K HA 0.294 4.584 4.320 -0.049 0.000 0.213 18 K C 0.823 177.432 176.600 0.016 0.000 1.126 18 K CA 0.249 56.549 56.287 0.023 0.000 1.076 18 K CB -0.530 31.978 32.500 0.014 0.000 1.644 18 K HN 0.684 nan 8.250 nan 0.000 0.523 19 T N -1.301 113.263 114.554 0.016 0.000 2.570 19 T HA -0.202 4.118 4.350 -0.049 0.000 0.266 19 T C 1.764 176.445 174.700 -0.032 0.000 1.071 19 T CA 1.583 63.683 62.100 -0.001 0.000 1.172 19 T CB -0.764 68.108 68.868 0.007 0.000 0.864 19 T HN 0.790 nan 8.240 nan 0.000 0.421 20 G N 2.057 110.817 108.800 -0.067 0.000 2.157 20 G HA2 -0.235 3.696 3.960 -0.049 0.000 0.239 20 G HA3 -0.235 3.696 3.960 -0.049 0.000 0.239 20 G C 0.369 175.035 174.900 -0.389 0.000 0.982 20 G CA 0.725 45.730 45.100 -0.157 0.000 0.650 20 G HN 0.864 nan 8.290 nan 0.000 0.527 21 D N -0.273 119.942 120.400 -0.309 0.000 2.398 21 D HA 0.120 4.731 4.640 -0.049 0.000 0.210 21 D C 1.064 177.237 176.300 -0.211 0.000 1.094 21 D CA 0.260 54.099 54.000 -0.269 0.000 0.839 21 D CB -0.716 40.035 40.800 -0.082 0.000 0.963 21 D HN 0.583 nan 8.370 nan 0.000 0.506 22 H N -0.189 118.928 119.070 0.079 0.000 2.884 22 H HA -0.178 4.348 4.556 -0.050 0.000 0.289 22 H C 1.190 176.573 175.328 0.091 0.000 1.142 22 H CA 0.966 57.068 56.048 0.089 0.000 1.158 22 H CB -1.597 28.214 29.762 0.081 0.000 1.325 22 H HN 0.198 nan 8.280 nan 0.000 0.366 23 R N 1.121 121.710 120.500 0.147 0.000 2.092 23 R HA 0.034 4.344 4.340 -0.049 0.000 0.231 23 R C 2.400 178.823 176.300 0.204 0.000 1.119 23 R CA 1.661 57.847 56.100 0.144 0.000 0.970 23 R CB -0.057 30.307 30.300 0.107 0.000 0.864 23 R HN 0.462 nan 8.270 nan 0.000 0.440 24 R N -0.413 120.225 120.500 0.229 0.000 2.070 24 R HA -0.079 4.232 4.340 -0.049 0.000 0.233 24 R C 2.367 178.859 176.300 0.321 0.000 1.137 24 R CA 1.754 58.047 56.100 0.322 0.000 0.945 24 R CB -0.578 29.825 30.300 0.171 0.000 0.845 24 R HN 0.263 nan 8.270 nan 0.000 0.430 25 I N 1.044 121.750 120.570 0.226 0.000 2.394 25 I HA -0.219 3.921 4.170 -0.049 0.000 0.251 25 I C 1.870 178.082 176.117 0.160 0.000 1.136 25 I CA 1.080 62.489 61.300 0.183 0.000 1.425 25 I CB 0.126 38.214 38.000 0.146 0.000 1.079 25 I HN 0.179 nan 8.210 nan 0.000 0.425 26 L N -0.038 121.279 121.223 0.157 0.000 2.201 26 L HA -0.179 4.132 4.340 -0.049 0.000 0.212 26 L C 2.403 179.343 176.870 0.117 0.000 1.105 26 L CA 1.322 56.228 54.840 0.111 0.000 0.775 26 L CB -0.696 41.421 42.059 0.098 0.000 0.913 26 L HN 0.228 nan 8.230 nan 0.000 0.440 27 T N -0.012 114.624 114.554 0.136 0.000 2.770 27 T HA -0.157 4.163 4.350 -0.049 0.000 0.263 27 T C 1.915 176.657 174.700 0.070 0.000 1.039 27 T CA 0.934 63.067 62.100 0.056 0.000 1.142 27 T CB -0.093 68.728 68.868 -0.078 0.000 0.868 27 T HN 0.205 nan 8.240 nan 0.000 0.435 28 L N 0.595 121.929 121.223 0.186 0.000 2.017 28 L HA -0.042 4.269 4.340 -0.049 0.000 0.208 28 L C 2.380 179.292 176.870 0.070 0.000 1.073 28 L CA 1.414 56.346 54.840 0.153 0.000 0.745 28 L CB -0.375 41.803 42.059 0.199 0.000 0.894 28 L HN 0.302 nan 8.230 nan 0.000 0.432 29 L N -0.883 120.392 121.223 0.087 0.000 2.042 29 L HA -0.337 3.973 4.340 -0.049 0.000 0.210 29 L C 2.675 179.597 176.870 0.087 0.000 1.076 29 L CA 1.658 56.544 54.840 0.076 0.000 0.749 29 L CB -0.901 41.194 42.059 0.061 0.000 0.893 29 L HN 0.456 nan 8.230 nan 0.000 0.432 30 H N 0.134 119.210 119.070 0.011 0.000 2.352 30 H HA -0.204 4.322 4.556 -0.049 0.000 0.299 30 H C 2.051 177.382 175.328 0.006 0.000 1.097 30 H CA 1.449 57.498 56.048 0.003 0.000 1.311 30 H CB 0.320 30.071 29.762 -0.018 0.000 1.377 30 H HN 0.378 nan 8.280 nan 0.000 0.504 31 A N 0.784 123.503 122.820 -0.168 0.000 2.121 31 A HA -0.012 4.279 4.320 -0.049 0.000 0.218 31 A C 2.269 179.773 177.584 -0.133 0.000 1.154 31 A CA 0.637 52.545 52.037 -0.216 0.000 0.679 31 A CB -0.363 18.556 19.000 -0.135 0.000 0.795 31 A HN 0.448 nan 8.150 nan 0.000 0.458 32 L N -1.328 119.874 121.223 -0.036 0.000 2.700 32 L HA 0.264 4.575 4.340 -0.049 0.000 0.234 32 L C 1.408 178.404 176.870 0.211 0.000 1.156 32 L CA 0.450 55.355 54.840 0.108 0.000 0.946 32 L CB 0.087 42.209 42.059 0.105 0.000 1.216 32 L HN 0.521 nan 8.230 nan 0.000 0.493 33 G N 0.297 109.133 108.800 0.061 0.000 2.137 33 G HA2 -0.296 3.635 3.960 -0.049 0.000 0.237 33 G HA3 -0.296 3.635 3.960 -0.049 0.000 0.237 33 G C 0.312 175.264 174.900 0.087 0.000 1.002 33 G CA 0.022 45.162 45.100 0.068 0.000 0.702 33 G HN 0.453 nan 8.290 nan 0.000 0.515 34 N N -1.639 117.114 118.700 0.089 0.000 2.725 34 N HA -0.160 4.550 4.740 -0.049 0.000 0.251 34 N C -0.522 175.020 175.510 0.054 0.000 1.031 34 N CA 1.200 54.294 53.050 0.073 0.000 0.720 34 N CB -0.564 37.970 38.487 0.078 0.000 0.930 34 N HN 0.522 nan 8.380 nan 0.000 0.543 35 P HA -0.225 nan 4.420 nan 0.000 0.219 35 P C 1.547 178.881 177.300 0.056 0.000 1.146 35 P CA 1.355 64.511 63.100 0.093 0.000 0.808 35 P CB 0.176 31.979 31.700 0.171 0.000 0.779 36 Q N 0.594 120.327 119.800 -0.112 0.000 2.364 36 Q HA -0.157 4.153 4.340 -0.049 0.000 0.207 36 Q C 1.534 177.409 176.000 -0.208 0.000 0.970 36 Q CA 1.420 56.964 55.803 -0.432 0.000 0.888 36 Q CB -0.854 27.388 28.738 -0.826 0.000 0.951 36 Q HN 0.385 nan 8.270 nan 0.000 0.469 37 Q N 0.240 120.000 119.800 -0.067 0.000 2.360 37 Q HA 0.134 4.444 4.340 -0.049 0.000 0.202 37 Q C -0.021 176.011 176.000 0.053 0.000 0.915 37 Q CA 0.080 55.877 55.803 -0.011 0.000 0.943 37 Q CB 0.599 29.329 28.738 -0.013 0.000 1.064 37 Q HN 0.471 nan 8.270 nan 0.000 0.511 38 Q N -0.899 118.952 119.800 0.084 0.000 2.351 38 Q HA 0.579 4.890 4.340 -0.049 0.000 0.273 38 Q C 0.067 176.083 176.000 0.027 0.000 1.077 38 Q CA -0.259 55.572 55.803 0.046 0.000 0.843 38 Q CB 2.067 30.812 28.738 0.012 0.000 1.367 38 Q HN 0.202 nan 8.270 nan 0.000 0.449 39 G N 1.026 109.787 108.800 -0.065 0.000 2.693 39 G HA2 -0.251 3.680 3.960 -0.049 0.000 0.226 39 G HA3 -0.251 3.680 3.960 -0.049 0.000 0.226 39 G C -0.949 173.783 174.900 -0.280 0.000 1.354 39 G CA -0.632 44.347 45.100 -0.201 0.000 0.873 39 G HN 0.535 nan 8.290 nan 0.000 0.562 40 R N -1.181 119.026 120.500 -0.489 0.000 2.807 40 R HA 0.729 5.039 4.340 -0.049 0.000 0.276 40 R C -1.228 174.639 176.300 -0.722 0.000 0.979 40 R CA -0.726 55.152 56.100 -0.370 0.000 0.928 40 R CB 1.736 31.985 30.300 -0.085 0.000 1.191 40 R HN 0.563 nan 8.270 nan 0.000 0.471 41 Y N 0.371 120.692 120.300 0.036 0.000 2.588 41 Y HA 0.554 5.074 4.550 -0.049 0.000 0.343 41 Y C -0.382 175.550 175.900 0.052 0.000 1.065 41 Y CA -0.904 57.200 58.100 0.007 0.000 1.038 41 Y CB 1.889 40.344 38.460 -0.009 0.000 1.297 41 Y HN 0.250 nan 8.280 nan 0.000 0.467 42 I N 1.449 122.133 120.570 0.190 0.000 2.447 42 I HA 0.262 4.402 4.170 -0.049 0.000 0.287 42 I C -1.020 175.238 176.117 0.234 0.000 1.023 42 I CA -0.423 60.974 61.300 0.163 0.000 1.083 42 I CB 1.645 39.665 38.000 0.034 0.000 1.245 42 I HN 0.646 nan 8.210 nan 0.000 0.434 43 H N 5.772 124.922 119.070 0.134 0.000 2.476 43 H HA 0.608 5.135 4.556 -0.049 0.000 0.328 43 H C -1.277 174.114 175.328 0.105 0.000 1.073 43 H CA -0.774 55.351 56.048 0.128 0.000 1.229 43 H CB 1.572 31.402 29.762 0.113 0.000 1.432 43 H HN 0.260 nan 8.280 nan 0.000 0.477 44 V N 4.757 124.790 119.914 0.198 0.000 2.487 44 V HA 0.279 4.370 4.120 -0.049 0.000 0.298 44 V C 0.195 176.305 176.094 0.027 0.000 1.028 44 V CA -0.525 61.828 62.300 0.089 0.000 0.860 44 V CB 1.617 33.499 31.823 0.098 0.000 0.991 44 V HN 0.807 nan 8.190 nan 0.000 0.427 45 T N 2.350 116.903 114.554 -0.000 0.000 2.804 45 T HA 0.935 5.256 4.350 -0.049 0.000 0.290 45 T C -0.382 174.335 174.700 0.029 0.000 1.099 45 T CA 0.184 62.282 62.100 -0.003 0.000 1.011 45 T CB 1.947 70.781 68.868 -0.058 0.000 1.291 45 T HN 1.632 nan 8.240 nan 0.000 0.523 46 G N 0.368 109.190 108.800 0.035 0.000 2.312 46 G HA2 0.200 4.130 3.960 -0.049 0.000 0.347 46 G HA3 0.200 4.130 3.960 -0.049 0.000 0.347 46 G C 0.434 175.361 174.900 0.045 0.000 1.564 46 G CA 0.251 45.377 45.100 0.042 0.000 0.981 46 G HN 0.703 nan 8.290 nan 0.000 0.678 47 T N 0.696 115.270 114.554 0.034 0.000 2.674 47 T HA 0.008 4.329 4.350 -0.049 0.000 0.265 47 T C 0.960 175.665 174.700 0.009 0.000 1.039 47 T CA 1.597 63.711 62.100 0.024 0.000 1.150 47 T CB -0.201 68.664 68.868 -0.005 0.000 0.864 47 T HN 0.485 nan 8.240 nan 0.000 0.427 48 N N -0.714 117.980 118.700 -0.010 0.000 2.225 48 N HA 0.486 5.196 4.740 -0.049 0.000 0.298 48 N C 0.577 176.088 175.510 0.003 0.000 1.076 48 N CA 0.336 53.370 53.050 -0.026 0.000 0.792 48 N CB 1.979 40.403 38.487 -0.106 0.000 1.498 48 N HN 0.375 nan 8.380 nan 0.000 0.474 49 G N 0.707 109.531 108.800 0.040 0.000 2.176 49 G HA2 -0.299 3.632 3.960 -0.049 0.000 0.232 49 G HA3 -0.299 3.632 3.960 -0.049 0.000 0.232 49 G C 0.964 175.912 174.900 0.080 0.000 0.986 49 G CA 0.378 45.523 45.100 0.075 0.000 0.643 49 G HN 0.549 nan 8.290 nan 0.000 0.522 50 K N 0.243 120.696 120.400 0.088 0.000 1.991 50 K HA -0.012 4.278 4.320 -0.049 0.000 0.212 50 K C 2.791 179.448 176.600 0.095 0.000 1.049 50 K CA 1.525 57.864 56.287 0.086 0.000 0.932 50 K CB -0.509 32.047 32.500 0.093 0.000 0.717 50 K HN 0.380 nan 8.250 nan 0.000 0.441 51 G N 0.969 109.883 108.800 0.190 0.000 2.421 51 G HA2 -0.253 3.677 3.960 -0.049 0.000 0.216 51 G HA3 -0.253 3.677 3.960 -0.049 0.000 0.216 51 G C 1.599 176.445 174.900 -0.090 0.000 1.171 51 G CA 1.028 46.306 45.100 0.296 0.000 0.775 51 G HN 0.199 nan 8.290 nan 0.000 0.543 52 S N 1.065 116.755 115.700 -0.017 0.000 2.368 52 S HA -0.034 4.407 4.470 -0.049 0.000 0.225 52 S C 2.781 177.209 174.600 -0.287 0.000 1.030 52 S CA 1.287 59.281 58.200 -0.344 0.000 0.999 52 S CB -0.401 62.824 63.200 0.041 0.000 0.844 52 S HN 0.604 nan 8.310 nan 0.000 0.459 53 A N 1.706 124.455 122.820 -0.118 0.000 1.855 53 A HA 0.138 4.429 4.320 -0.049 0.000 0.215 53 A C 2.399 179.914 177.584 -0.116 0.000 1.191 53 A CA 1.707 53.694 52.037 -0.083 0.000 0.613 53 A CB -1.251 17.741 19.000 -0.012 0.000 0.829 53 A HN 0.512 nan 8.150 nan 0.000 0.442 54 A N 0.413 123.166 122.820 -0.112 0.000 1.883 54 A HA -0.272 4.019 4.320 -0.049 0.000 0.217 54 A C 1.970 179.436 177.584 -0.197 0.000 1.186 54 A CA 2.360 54.334 52.037 -0.106 0.000 0.624 54 A CB -0.898 18.079 19.000 -0.038 0.000 0.822 54 A HN 0.667 nan 8.150 nan 0.000 0.444 55 N N 0.141 118.596 118.700 -0.407 0.000 2.069 55 N HA -0.107 4.604 4.740 -0.049 0.000 0.191 55 N C 1.691 177.126 175.510 -0.126 0.000 1.031 55 N CA 2.263 55.041 53.050 -0.453 0.000 0.852 55 N CB -0.371 37.359 38.487 -1.262 0.000 1.018 55 N HN 0.366 nan 8.380 nan 0.000 0.423 56 A N 0.294 123.024 122.820 -0.149 0.000 1.897 56 A HA 0.017 4.308 4.320 -0.049 0.000 0.215 56 A C 2.336 179.916 177.584 -0.006 0.000 1.181 56 A CA 1.004 53.026 52.037 -0.025 0.000 0.620 56 A CB -0.717 18.243 19.000 -0.066 0.000 0.821 56 A HN 0.397 nan 8.150 nan 0.000 0.443 57 I N -0.011 120.527 120.570 -0.054 0.000 2.163 57 I HA -0.335 3.805 4.170 -0.049 0.000 0.243 57 I C 2.983 179.058 176.117 -0.069 0.000 1.085 57 I CA 1.205 62.469 61.300 -0.060 0.000 1.347 57 I CB -0.352 37.603 38.000 -0.073 0.000 1.044 57 I HN 0.365 nan 8.210 nan 0.000 0.408 58 A N -0.035 122.737 122.820 -0.080 0.000 1.877 58 A HA -0.256 4.034 4.320 -0.049 0.000 0.216 58 A C 2.256 179.838 177.584 -0.003 0.000 1.186 58 A CA 1.630 53.608 52.037 -0.098 0.000 0.620 58 A CB -0.947 17.949 19.000 -0.173 0.000 0.822 58 A HN 0.421 nan 8.150 nan 0.000 0.443 59 H N -0.589 118.543 119.070 0.104 0.000 2.352 59 H HA -0.098 4.429 4.556 -0.049 0.000 0.299 59 H C 2.340 177.662 175.328 -0.010 0.000 1.097 59 H CA 1.868 57.925 56.048 0.014 0.000 1.311 59 H CB -0.371 29.331 29.762 -0.099 0.000 1.377 59 H HN 0.284 nan 8.280 nan 0.000 0.504 60 V N 1.188 121.162 119.914 0.100 0.000 2.295 60 V HA -0.226 3.864 4.120 -0.049 0.000 0.246 60 V C 2.829 178.951 176.094 0.047 0.000 1.049 60 V CA 1.351 63.680 62.300 0.048 0.000 1.024 60 V CB -0.588 31.239 31.823 0.008 0.000 0.648 60 V HN 0.262 nan 8.190 nan 0.000 0.447 61 L N -0.519 120.706 121.223 0.005 0.000 2.201 61 L HA -0.155 4.156 4.340 -0.049 0.000 0.212 61 L C 2.496 179.369 176.870 0.006 0.000 1.105 61 L CA 1.369 56.202 54.840 -0.012 0.000 0.775 61 L CB -0.534 41.422 42.059 -0.171 0.000 0.913 61 L HN 0.387 nan 8.230 nan 0.000 0.440 62 E N 0.275 120.477 120.200 0.004 0.000 2.072 62 E HA -0.177 4.144 4.350 -0.049 0.000 0.191 62 E C 2.352 178.996 176.600 0.073 0.000 0.985 62 E CA 1.092 57.506 56.400 0.024 0.000 0.801 62 E CB -0.119 29.605 29.700 0.041 0.000 0.750 62 E HN 0.463 nan 8.360 nan 0.000 0.452 63 A N 1.126 123.998 122.820 0.088 0.000 1.940 63 A HA -0.199 4.092 4.320 -0.049 0.000 0.219 63 A C 2.209 179.856 177.584 0.105 0.000 1.176 63 A CA 1.849 53.938 52.037 0.086 0.000 0.631 63 A CB -0.616 18.424 19.000 0.067 0.000 0.814 63 A HN 0.328 nan 8.150 nan 0.000 0.446 64 S N -1.812 113.979 115.700 0.152 0.000 2.603 64 S HA 0.352 4.793 4.470 -0.049 0.000 0.229 64 S C 1.299 176.117 174.600 0.363 0.000 0.972 64 S CA 1.056 59.401 58.200 0.242 0.000 0.935 64 S CB -0.408 63.019 63.200 0.378 0.000 0.769 64 S HN 1.964 nan 8.310 nan 0.000 0.536 65 G N 0.281 109.234 108.800 0.255 0.000 2.144 65 G HA2 -0.170 3.760 3.960 -0.049 0.000 0.218 65 G HA3 -0.170 3.760 3.960 -0.049 0.000 0.218 65 G C -0.191 174.814 174.900 0.175 0.000 0.988 65 G CA -0.017 45.236 45.100 0.256 0.000 0.659 65 G HN 0.502 nan 8.290 nan 0.000 0.522 66 L N 0.821 122.058 121.223 0.024 0.000 2.360 66 L HA 0.615 4.926 4.340 -0.049 0.000 0.271 66 L C 0.556 177.333 176.870 -0.155 0.000 1.057 66 L CA -0.712 54.000 54.840 -0.213 0.000 0.803 66 L CB 1.610 43.432 42.059 -0.395 0.000 1.207 66 L HN 0.077 nan 8.230 nan 0.000 0.445 67 T N 1.927 116.366 114.554 -0.191 0.000 2.733 67 T HA 0.425 4.745 4.350 -0.049 0.000 0.294 67 T C -0.255 174.312 174.700 -0.223 0.000 0.956 67 T CA -0.327 61.678 62.100 -0.159 0.000 0.987 67 T CB 0.988 69.770 68.868 -0.144 0.000 0.920 67 T HN 0.189 nan 8.240 nan 0.000 0.470 68 V N 3.006 122.791 119.914 -0.215 0.000 2.487 68 V HA 0.686 4.777 4.120 -0.049 0.000 0.298 68 V C 0.758 176.650 176.094 -0.337 0.000 1.028 68 V CA -1.020 61.101 62.300 -0.299 0.000 0.860 68 V CB 1.877 33.531 31.823 -0.283 0.000 0.991 68 V HN 0.974 nan 8.190 nan 0.000 0.427 69 G N 3.451 111.927 108.800 -0.541 0.000 2.395 69 G HA2 0.579 4.510 3.960 -0.049 0.000 0.283 69 G HA3 0.579 4.510 3.960 -0.049 0.000 0.283 69 G C -1.237 173.271 174.900 -0.655 0.000 1.178 69 G CA -0.275 44.313 45.100 -0.853 0.000 0.837 69 G HN 0.557 nan 8.290 nan 0.000 0.518 70 L N 2.064 123.126 121.223 -0.269 0.000 2.406 70 L HA 0.616 4.926 4.340 -0.049 0.000 0.272 70 L C -1.825 175.211 176.870 0.277 0.000 0.980 70 L CA -1.345 53.446 54.840 -0.082 0.000 0.831 70 L CB 1.819 43.758 42.059 -0.200 0.000 1.253 70 L HN 0.505 nan 8.230 nan 0.000 0.406 71 Y N 4.565 124.957 120.300 0.154 0.000 2.376 71 Y HA 0.711 5.232 4.550 -0.048 0.000 0.326 71 Y C -0.383 175.619 175.900 0.171 0.000 0.970 71 Y CA -0.269 57.960 58.100 0.216 0.000 1.248 71 Y CB 1.211 39.818 38.460 0.245 0.000 1.117 71 Y HN 0.796 nan 8.280 nan 0.000 0.476 72 T N 0.860 115.334 114.554 -0.134 0.000 2.887 72 T HA 0.907 5.228 4.350 -0.049 0.000 0.292 72 T C -0.724 173.884 174.700 -0.152 0.000 1.087 72 T CA -0.675 61.389 62.100 -0.061 0.000 1.009 72 T CB 1.599 70.601 68.868 0.223 0.000 1.203 72 T HN 0.715 nan 8.240 nan 0.000 0.518 73 S N 0.026 115.696 115.700 -0.050 0.000 2.547 73 S HA 0.775 5.216 4.470 -0.049 0.000 0.270 73 S C -3.251 171.298 174.600 -0.085 0.000 1.150 73 S CA -1.105 57.060 58.200 -0.059 0.000 0.850 73 S CB 1.285 64.473 63.200 -0.019 0.000 1.118 73 S HN 0.886 nan 8.310 nan 0.000 0.461 74 P HA 0.522 nan 4.420 nan 0.000 0.281 74 P C -0.459 176.720 177.300 -0.201 0.000 1.281 74 P CA -0.724 62.245 63.100 -0.219 0.000 0.811 74 P CB 0.279 31.689 31.700 -0.483 0.000 1.154 75 F N -0.263 119.628 119.950 -0.098 0.000 2.406 75 F HA 0.287 4.787 4.527 -0.045 0.000 0.327 75 F C 0.865 176.590 175.800 -0.124 0.000 1.153 75 F CA -0.430 57.504 58.000 -0.111 0.000 1.218 75 F CB -0.310 38.656 39.000 -0.056 0.000 1.215 75 F HN 0.007 nan 8.300 nan 0.000 0.570 76 I N 1.370 122.011 120.570 0.118 0.000 3.136 76 I HA -0.004 4.136 4.170 -0.049 0.000 0.262 76 I C 1.672 177.902 176.117 0.189 0.000 1.132 76 I CA 0.670 61.951 61.300 -0.030 0.000 1.450 76 I CB -0.555 37.352 38.000 -0.155 0.000 1.315 76 I HN 0.642 nan 8.210 nan 0.000 0.460 77 M N 0.853 120.616 119.600 0.272 0.000 2.718 77 M HA 0.155 4.606 4.480 -0.049 0.000 0.259 77 M C 0.819 177.276 176.300 0.262 0.000 1.240 77 M CA 0.909 56.345 55.300 0.226 0.000 1.210 77 M CB -0.191 32.470 32.600 0.101 0.000 1.281 77 M HN 0.205 nan 8.290 nan 0.000 0.515 78 R N -1.915 118.639 120.500 0.090 0.000 2.707 78 R HA 0.279 4.589 4.340 -0.049 0.000 0.272 78 R C 0.355 176.205 176.300 -0.750 0.000 1.011 78 R CA -0.593 55.286 56.100 -0.369 0.000 0.893 78 R CB 0.784 31.029 30.300 -0.092 0.000 1.233 78 R HN -0.052 nan 8.270 nan 0.000 0.464 79 F N 2.567 121.781 119.950 -1.227 0.000 2.085 79 F HA -0.314 4.183 4.527 -0.051 0.000 0.299 79 F C 1.257 176.961 175.800 -0.160 0.000 1.096 79 F CA 2.680 60.258 58.000 -0.704 0.000 1.227 79 F CB -0.339 38.450 39.000 -0.352 0.000 0.983 79 F HN 0.711 nan 8.300 nan 0.000 0.482 80 N N 0.550 119.225 118.700 -0.042 0.000 2.247 80 N HA -0.239 4.471 4.740 -0.049 0.000 0.189 80 N C 1.472 176.926 175.510 -0.093 0.000 1.009 80 N CA 1.755 54.793 53.050 -0.019 0.000 0.872 80 N CB -0.509 38.016 38.487 0.062 0.000 0.980 80 N HN 0.530 nan 8.380 nan 0.000 0.436 81 E N 0.166 120.318 120.200 -0.080 0.000 2.267 81 E HA -0.126 4.194 4.350 -0.049 0.000 0.197 81 E C 1.685 178.278 176.600 -0.011 0.000 0.998 81 E CA 0.579 56.980 56.400 0.001 0.000 0.830 81 E CB -0.025 29.706 29.700 0.052 0.000 0.751 81 E HN 0.412 nan 8.360 nan 0.000 0.491 82 R N 0.120 120.533 120.500 -0.145 0.000 2.152 82 R HA 0.003 4.314 4.340 -0.049 0.000 0.232 82 R C 0.488 176.813 176.300 0.042 0.000 1.117 82 R CA 0.703 56.721 56.100 -0.138 0.000 0.981 82 R CB 0.047 30.145 30.300 -0.337 0.000 0.870 82 R HN 0.129 nan 8.270 nan 0.000 0.451 83 I N 1.119 121.719 120.570 0.049 0.000 2.448 83 I HA 0.264 4.404 4.170 -0.049 0.000 0.281 83 I C -0.603 175.625 176.117 0.186 0.000 1.027 83 I CA -0.216 61.189 61.300 0.176 0.000 1.111 83 I CB 1.614 39.591 38.000 -0.037 0.000 1.236 83 I HN -0.102 nan 8.210 nan 0.000 0.452 84 M N 6.317 126.078 119.600 0.268 0.000 2.602 84 M HA 0.619 5.070 4.480 -0.049 0.000 0.312 84 M C -0.887 175.530 176.300 0.196 0.000 1.181 84 M CA -0.621 54.783 55.300 0.172 0.000 0.910 84 M CB 3.137 35.753 32.600 0.028 0.000 1.723 84 M HN 0.367 nan 8.290 nan 0.000 0.459 85 I N 1.929 122.585 120.570 0.143 0.000 2.447 85 I HA 0.209 4.349 4.170 -0.049 0.000 0.287 85 I C -0.779 175.345 176.117 0.011 0.000 1.023 85 I CA -0.361 60.981 61.300 0.071 0.000 1.083 85 I CB 1.851 39.925 38.000 0.122 0.000 1.245 85 I HN 0.734 nan 8.210 nan 0.000 0.434 86 D N 5.367 125.735 120.400 -0.054 0.000 2.708 86 D HA -0.249 4.361 4.640 -0.049 0.000 0.236 86 D C 0.387 176.747 176.300 0.099 0.000 1.146 86 D CA 1.155 55.160 54.000 0.008 0.000 0.662 86 D CB -1.136 39.677 40.800 0.022 0.000 1.059 86 D HN 0.807 nan 8.370 nan 0.000 0.428 87 H N -2.074 116.975 119.070 -0.036 0.000 2.921 87 H HA -0.222 4.305 4.556 -0.049 0.000 0.281 87 H C 0.392 175.760 175.328 0.067 0.000 1.165 87 H CA 1.589 57.640 56.048 0.006 0.000 1.151 87 H CB -0.839 28.900 29.762 -0.038 0.000 1.311 87 H HN 0.556 nan 8.280 nan 0.000 0.361 88 E N 1.258 121.532 120.200 0.123 0.000 2.133 88 E HA 0.310 4.631 4.350 -0.049 0.000 0.274 88 E C -2.711 173.954 176.600 0.107 0.000 0.930 88 E CA -2.328 54.141 56.400 0.115 0.000 0.770 88 E CB 1.395 31.153 29.700 0.098 0.000 1.104 88 E HN 0.043 nan 8.360 nan 0.000 0.403 89 P HA -0.002 nan 4.420 nan 0.000 0.269 89 P C -0.082 177.254 177.300 0.060 0.000 1.209 89 P CA -0.029 63.113 63.100 0.071 0.000 0.776 89 P CB 0.458 32.187 31.700 0.049 0.000 0.876 90 I N 4.099 124.684 120.570 0.025 0.000 2.821 90 I HA -0.003 4.138 4.170 -0.049 0.000 0.294 90 I C -2.080 174.036 176.117 -0.001 0.000 1.210 90 I CA -1.604 59.673 61.300 -0.038 0.000 1.430 90 I CB 0.451 38.277 38.000 -0.289 0.000 1.356 90 I HN 0.257 nan 8.210 nan 0.000 0.563 91 P HA 0.031 nan 4.420 nan 0.000 0.266 91 P C -0.118 177.182 177.300 -0.000 0.000 1.195 91 P CA -0.054 63.052 63.100 0.010 0.000 0.768 91 P CB 0.535 32.258 31.700 0.038 0.000 0.838 92 D N 2.334 122.685 120.400 -0.082 0.000 2.126 92 D HA -0.223 4.388 4.640 -0.049 0.000 0.190 92 D C 1.964 178.308 176.300 0.072 0.000 1.001 92 D CA 2.244 56.175 54.000 -0.115 0.000 0.841 92 D CB -0.800 39.694 40.800 -0.511 0.000 0.949 92 D HN 0.376 nan 8.370 nan 0.000 0.446 93 A N 0.753 123.592 122.820 0.031 0.000 1.908 93 A HA -0.082 4.208 4.320 -0.049 0.000 0.218 93 A C 2.298 179.936 177.584 0.090 0.000 1.181 93 A CA 2.502 54.578 52.037 0.066 0.000 0.627 93 A CB -0.795 18.231 19.000 0.043 0.000 0.818 93 A HN 0.259 nan 8.150 nan 0.000 0.445 94 A N -0.769 122.101 122.820 0.084 0.000 1.930 94 A HA 0.023 4.314 4.320 -0.049 0.000 0.217 94 A C 2.101 179.734 177.584 0.082 0.000 1.175 94 A CA 1.634 53.735 52.037 0.107 0.000 0.627 94 A CB -0.519 18.556 19.000 0.126 0.000 0.815 94 A HN 0.667 nan 8.150 nan 0.000 0.443 95 L N -0.206 121.058 121.223 0.067 0.000 2.093 95 L HA -0.063 4.247 4.340 -0.049 0.000 0.208 95 L C 2.335 179.276 176.870 0.119 0.000 1.085 95 L CA 1.615 56.505 54.840 0.084 0.000 0.755 95 L CB -0.480 41.684 42.059 0.175 0.000 0.904 95 L HN 0.137 nan 8.230 nan 0.000 0.435 96 V N 0.399 120.395 119.914 0.137 0.000 2.295 96 V HA -0.296 3.794 4.120 -0.049 0.000 0.246 96 V C 2.359 178.509 176.094 0.093 0.000 1.049 96 V CA 2.015 64.377 62.300 0.104 0.000 1.024 96 V CB -0.835 31.052 31.823 0.108 0.000 0.648 96 V HN 0.530 nan 8.190 nan 0.000 0.447 97 N N 0.300 119.070 118.700 0.116 0.000 2.244 97 N HA -0.079 4.632 4.740 -0.049 0.000 0.183 97 N C 1.812 177.425 175.510 0.170 0.000 1.016 97 N CA 1.535 54.668 53.050 0.139 0.000 0.866 97 N CB -0.432 38.149 38.487 0.156 0.000 0.980 97 N HN 0.505 nan 8.380 nan 0.000 0.430 98 A N 0.714 123.646 122.820 0.186 0.000 1.873 98 A HA -0.040 4.251 4.320 -0.049 0.000 0.215 98 A C 2.486 180.100 177.584 0.050 0.000 1.186 98 A CA 1.109 53.254 52.037 0.180 0.000 0.616 98 A CB -0.818 18.320 19.000 0.229 0.000 0.823 98 A HN 0.075 nan 8.150 nan 0.000 0.442 99 V N 0.048 120.032 119.914 0.116 0.000 2.392 99 V HA -0.286 3.805 4.120 -0.049 0.000 0.249 99 V C 3.034 179.214 176.094 0.144 0.000 1.059 99 V CA 2.029 64.459 62.300 0.216 0.000 1.051 99 V CB -1.165 30.782 31.823 0.206 0.000 0.658 99 V HN 0.621 nan 8.190 nan 0.000 0.455 100 A N -0.880 121.977 122.820 0.061 0.000 1.930 100 A HA -0.205 4.086 4.320 -0.049 0.000 0.217 100 A C 2.089 179.679 177.584 0.009 0.000 1.175 100 A CA 1.822 53.867 52.037 0.012 0.000 0.627 100 A CB -0.644 18.369 19.000 0.022 0.000 0.815 100 A HN 0.506 nan 8.150 nan 0.000 0.443 101 F N 0.747 120.599 119.950 -0.164 0.000 2.075 101 F HA -0.157 4.340 4.527 -0.050 0.000 0.297 101 F C 2.306 177.908 175.800 -0.330 0.000 1.113 101 F CA 2.073 59.897 58.000 -0.293 0.000 1.218 101 F CB -0.269 38.385 39.000 -0.576 0.000 0.984 101 F HN 0.034 nan 8.300 nan 0.000 0.472 102 V N 0.889 120.665 119.914 -0.231 0.000 2.343 102 V HA -0.307 3.784 4.120 -0.049 0.000 0.247 102 V C 2.485 178.582 176.094 0.006 0.000 1.051 102 V CA 2.231 64.373 62.300 -0.264 0.000 1.036 102 V CB -0.937 30.582 31.823 -0.506 0.000 0.654 102 V HN 0.327 nan 8.190 nan 0.000 0.451 103 R N 0.741 121.359 120.500 0.195 0.000 2.083 103 R HA -0.189 4.121 4.340 -0.049 0.000 0.237 103 R C 2.290 178.624 176.300 0.056 0.000 1.137 103 R CA 1.912 58.164 56.100 0.253 0.000 0.951 103 R CB -0.620 29.726 30.300 0.077 0.000 0.851 103 R HN 0.444 nan 8.270 nan 0.000 0.434 104 A N 0.721 123.491 122.820 -0.084 0.000 1.883 104 A HA -0.151 4.139 4.320 -0.049 0.000 0.217 104 A C 2.448 179.934 177.584 -0.164 0.000 1.186 104 A CA 1.946 53.897 52.037 -0.143 0.000 0.624 104 A CB -1.110 17.755 19.000 -0.225 0.000 0.822 104 A HN 0.594 nan 8.150 nan 0.000 0.444 105 A N -0.702 121.958 122.820 -0.267 0.000 1.902 105 A HA -0.044 4.247 4.320 -0.049 0.000 0.217 105 A C 2.128 179.682 177.584 -0.051 0.000 1.181 105 A CA 1.796 53.698 52.037 -0.225 0.000 0.623 105 A CB -0.642 18.165 19.000 -0.323 0.000 0.818 105 A HN 0.706 nan 8.150 nan 0.000 0.443 106 L N 0.114 121.371 121.223 0.056 0.000 2.012 106 L HA -0.175 4.136 4.340 -0.049 0.000 0.210 106 L C 2.121 179.094 176.870 0.172 0.000 1.073 106 L CA 2.565 57.534 54.840 0.214 0.000 0.748 106 L CB -0.939 41.329 42.059 0.349 0.000 0.891 106 L HN 0.543 nan 8.230 nan 0.000 0.431 107 E N -0.843 119.417 120.200 0.100 0.000 2.085 107 E HA -0.239 4.082 4.350 -0.049 0.000 0.194 107 E C 2.278 178.900 176.600 0.037 0.000 0.994 107 E CA 1.465 57.904 56.400 0.065 0.000 0.801 107 E CB -0.083 29.631 29.700 0.023 0.000 0.743 107 E HN 0.458 nan 8.360 nan 0.000 0.453 108 R N 0.120 120.617 120.500 -0.005 0.000 2.096 108 R HA -0.129 4.181 4.340 -0.049 0.000 0.235 108 R C 2.435 178.725 176.300 -0.016 0.000 1.127 108 R CA 0.930 57.014 56.100 -0.026 0.000 0.968 108 R CB -0.311 29.950 30.300 -0.066 0.000 0.861 108 R HN 0.224 nan 8.270 nan 0.000 0.440 109 L N 0.669 121.890 121.223 -0.004 0.000 2.056 109 L HA -0.192 4.118 4.340 -0.049 0.000 0.207 109 L C 2.439 179.332 176.870 0.039 0.000 1.078 109 L CA 1.404 56.213 54.840 -0.052 0.000 0.749 109 L CB -0.321 41.656 42.059 -0.136 0.000 0.901 109 L HN 0.240 nan 8.230 nan 0.000 0.433 110 Q N -0.806 119.081 119.800 0.146 0.000 2.172 110 Q HA -0.182 4.129 4.340 -0.049 0.000 0.200 110 Q C 2.100 178.148 176.000 0.079 0.000 0.964 110 Q CA 0.804 56.703 55.803 0.161 0.000 0.855 110 Q CB -0.011 28.823 28.738 0.161 0.000 0.918 110 Q HN 0.409 nan 8.270 nan 0.000 0.444 111 Q N 0.008 119.835 119.800 0.045 0.000 2.369 111 Q HA -0.074 4.237 4.340 -0.049 0.000 0.206 111 Q C 1.634 177.642 176.000 0.014 0.000 0.963 111 Q CA 0.986 56.802 55.803 0.023 0.000 0.894 111 Q CB 0.306 29.049 28.738 0.009 0.000 0.965 111 Q HN 0.404 nan 8.270 nan 0.000 0.475 112 Q N -0.920 118.885 119.800 0.008 0.000 2.396 112 Q HA 0.094 4.405 4.340 -0.049 0.000 0.220 112 Q C 0.421 176.424 176.000 0.005 0.000 0.900 112 Q CA 0.349 56.150 55.803 -0.005 0.000 0.925 112 Q CB 0.866 29.587 28.738 -0.027 0.000 1.065 112 Q HN 0.217 nan 8.270 nan 0.000 0.535 113 Q N 0.010 119.825 119.800 0.025 0.000 2.771 113 Q HA 0.403 4.713 4.340 -0.049 0.000 0.247 113 Q C 0.089 176.156 176.000 0.112 0.000 0.986 113 Q CA -0.267 55.571 55.803 0.059 0.000 0.713 113 Q CB 1.257 30.023 28.738 0.048 0.000 1.241 113 Q HN 0.163 nan 8.270 nan 0.000 0.488 114 A N 2.876 125.742 122.820 0.076 0.000 1.985 114 A HA -0.206 4.085 4.320 -0.049 0.000 0.223 114 A C 1.076 178.710 177.584 0.084 0.000 1.189 114 A CA 2.388 54.467 52.037 0.070 0.000 0.658 114 A CB -0.158 18.867 19.000 0.043 0.000 0.820 114 A HN 0.768 nan 8.150 nan 0.000 0.464 115 D N -2.345 118.115 120.400 0.100 0.000 2.559 115 D HA 0.166 4.777 4.640 -0.049 0.000 0.234 115 D C -0.030 176.339 176.300 0.116 0.000 1.226 115 D CA -0.668 53.381 54.000 0.082 0.000 0.830 115 D CB -0.658 40.175 40.800 0.054 0.000 1.028 115 D HN 0.254 nan 8.370 nan 0.000 0.492 116 F N 1.537 121.507 119.950 0.033 0.000 2.429 116 F HA 0.481 4.980 4.527 -0.048 0.000 0.348 116 F C -0.071 175.768 175.800 0.065 0.000 1.109 116 F CA -0.230 57.799 58.000 0.049 0.000 1.232 116 F CB 0.734 39.764 39.000 0.051 0.000 1.157 116 F HN -0.128 nan 8.300 nan 0.000 0.564 117 N N 2.153 120.202 118.700 -1.085 0.000 3.185 117 N HA 0.547 5.257 4.740 -0.049 0.000 0.238 117 N C -1.810 173.303 175.510 -0.661 0.000 1.451 117 N CA -0.135 52.486 53.050 -0.714 0.000 0.888 117 N CB 2.040 40.376 38.487 -0.251 0.000 1.413 117 N HN 0.526 nan 8.380 nan 0.000 0.511 118 V N -2.076 117.720 119.914 -0.196 0.000 3.102 118 V HA 0.813 4.904 4.120 -0.049 0.000 0.312 118 V C 0.560 176.721 176.094 0.112 0.000 1.135 118 V CA -0.696 61.576 62.300 -0.047 0.000 1.022 118 V CB 1.021 32.855 31.823 0.018 0.000 1.056 118 V HN 0.799 nan 8.190 nan 0.000 0.436 119 T N -2.106 112.498 114.554 0.084 0.000 2.824 119 T HA 0.361 4.682 4.350 -0.049 0.000 0.277 119 T C 0.900 175.634 174.700 0.056 0.000 0.975 119 T CA 0.590 62.765 62.100 0.126 0.000 0.966 119 T CB 1.400 70.350 68.868 0.138 0.000 1.054 119 T HN 1.012 nan 8.240 nan 0.000 0.533 120 E N -0.298 119.976 120.200 0.123 0.000 2.051 120 E HA -0.147 4.173 4.350 -0.049 0.000 0.192 120 E C 1.600 178.292 176.600 0.154 0.000 0.991 120 E CA 0.932 57.365 56.400 0.057 0.000 0.799 120 E CB -0.223 29.596 29.700 0.198 0.000 0.748 120 E HN 0.680 nan 8.360 nan 0.000 0.449 121 F N 1.822 121.826 119.950 0.091 0.000 2.234 121 F HA -0.076 4.423 4.527 -0.047 0.000 0.299 121 F C 1.882 177.752 175.800 0.117 0.000 1.087 121 F CA 1.444 59.526 58.000 0.136 0.000 1.340 121 F CB 0.059 39.139 39.000 0.134 0.000 1.031 121 F HN 0.045 nan 8.300 nan 0.000 0.500 122 E N -0.811 119.460 120.200 0.119 0.000 2.106 122 E HA -0.224 4.097 4.350 -0.049 0.000 0.192 122 E C 2.070 178.629 176.600 -0.067 0.000 0.984 122 E CA 1.335 57.746 56.400 0.020 0.000 0.806 122 E CB -0.444 29.308 29.700 0.087 0.000 0.750 122 E HN 0.489 nan 8.360 nan 0.000 0.458 123 F N 1.426 121.202 119.950 -0.290 0.000 2.113 123 F HA -0.154 4.343 4.527 -0.049 0.000 0.297 123 F C 1.998 177.649 175.800 -0.248 0.000 1.103 123 F CA 1.328 59.100 58.000 -0.381 0.000 1.248 123 F CB -0.042 38.426 39.000 -0.886 0.000 0.999 123 F HN -0.104 nan 8.300 nan 0.000 0.475 124 I N -0.416 120.151 120.570 -0.005 0.000 2.226 124 I HA -0.316 3.824 4.170 -0.049 0.000 0.245 124 I C 2.195 178.150 176.117 -0.269 0.000 1.100 124 I CA 1.725 63.022 61.300 -0.005 0.000 1.374 124 I CB -0.975 37.159 38.000 0.223 0.000 1.057 124 I HN 0.162 nan 8.210 nan 0.000 0.413 125 T N 0.824 115.124 114.554 -0.424 0.000 2.746 125 T HA -0.133 4.188 4.350 -0.049 0.000 0.267 125 T C 2.095 176.500 174.700 -0.493 0.000 1.039 125 T CA 1.462 63.157 62.100 -0.675 0.000 1.142 125 T CB -0.302 68.215 68.868 -0.586 0.000 0.866 125 T HN 0.480 nan 8.240 nan 0.000 0.444 126 A N 1.182 123.847 122.820 -0.258 0.000 1.902 126 A HA 0.028 4.319 4.320 -0.049 0.000 0.217 126 A C 2.296 179.795 177.584 -0.142 0.000 1.181 126 A CA 1.265 53.239 52.037 -0.105 0.000 0.623 126 A CB -0.918 18.002 19.000 -0.134 0.000 0.818 126 A HN 0.486 nan 8.150 nan 0.000 0.443 127 L N -0.681 120.350 121.223 -0.320 0.000 2.042 127 L HA -0.169 4.142 4.340 -0.049 0.000 0.210 127 L C 2.801 179.593 176.870 -0.130 0.000 1.076 127 L CA 1.608 56.312 54.840 -0.227 0.000 0.749 127 L CB -0.355 41.497 42.059 -0.345 0.000 0.893 127 L HN 0.396 nan 8.230 nan 0.000 0.432 128 A N -0.787 121.786 122.820 -0.411 0.000 1.877 128 A HA -0.267 4.024 4.320 -0.049 0.000 0.216 128 A C 2.033 179.208 177.584 -0.683 0.000 1.186 128 A CA 1.809 53.392 52.037 -0.758 0.000 0.620 128 A CB -1.225 17.041 19.000 -1.222 0.000 0.822 128 A HN 0.574 nan 8.150 nan 0.000 0.443 129 Y N -2.536 117.582 120.300 -0.304 0.000 2.165 129 Y HA -0.291 4.230 4.550 -0.048 0.000 0.286 129 Y C 2.330 178.264 175.900 0.057 0.000 1.155 129 Y CA 1.414 59.498 58.100 -0.027 0.000 1.164 129 Y CB -0.313 38.132 38.460 -0.026 0.000 0.978 129 Y HN 0.649 nan 8.280 nan 0.000 0.513 130 W N -0.329 120.990 121.300 0.033 0.000 2.381 130 W HA -0.299 4.331 4.660 -0.049 0.000 0.301 130 W C 2.336 178.840 176.519 -0.025 0.000 1.205 130 W CA 1.676 59.026 57.345 0.007 0.000 1.285 130 W CB -0.915 28.542 29.460 -0.003 0.000 1.133 130 W HN 0.181 nan 8.180 nan 0.000 0.521 131 Y N -0.051 120.194 120.300 -0.091 0.000 2.145 131 Y HA -0.241 4.280 4.550 -0.048 0.000 0.286 131 Y C 2.233 177.972 175.900 -0.268 0.000 1.145 131 Y CA 2.321 60.233 58.100 -0.313 0.000 1.148 131 Y CB -1.225 37.083 38.460 -0.252 0.000 0.981 131 Y HN 0.008 nan 8.280 nan 0.000 0.507 132 F N -0.540 119.347 119.950 -0.105 0.000 2.161 132 F HA -0.267 4.230 4.527 -0.050 0.000 0.300 132 F C 2.280 177.917 175.800 -0.271 0.000 1.089 132 F CA 0.604 58.491 58.000 -0.189 0.000 1.282 132 F CB -0.151 38.832 39.000 -0.029 0.000 1.010 132 F HN -0.039 nan 8.300 nan 0.000 0.485 133 R N 0.426 120.880 120.500 -0.078 0.000 2.073 133 R HA -0.124 4.187 4.340 -0.049 0.000 0.229 133 R C 2.029 178.120 176.300 -0.349 0.000 1.120 133 R CA 0.859 56.851 56.100 -0.180 0.000 0.967 133 R CB -1.225 28.992 30.300 -0.139 0.000 0.862 133 R HN 0.389 nan 8.270 nan 0.000 0.436 134 Q N 0.787 120.231 119.800 -0.593 0.000 2.077 134 Q HA -0.145 4.166 4.340 -0.049 0.000 0.206 134 Q C 1.283 176.992 176.000 -0.485 0.000 0.989 134 Q CA 1.500 56.895 55.803 -0.681 0.000 0.853 134 Q CB 0.105 28.215 28.738 -1.047 0.000 0.907 134 Q HN 0.105 nan 8.270 nan 0.000 0.418 135 R N 0.469 120.658 120.500 -0.519 0.000 2.313 135 R HA 0.024 4.335 4.340 -0.049 0.000 0.199 135 R C 0.094 176.236 176.300 -0.263 0.000 0.958 135 R CA 0.290 56.151 56.100 -0.399 0.000 1.047 135 R CB -0.098 29.906 30.300 -0.494 0.000 0.955 135 R HN 0.463 nan 8.270 nan 0.000 0.481 136 Q N 0.742 120.395 119.800 -0.244 0.000 2.443 136 Q HA -0.131 4.179 4.340 -0.049 0.000 0.337 136 Q C 0.136 176.026 176.000 -0.183 0.000 1.401 136 Q CA 0.641 56.330 55.803 -0.190 0.000 0.943 136 Q CB -1.723 26.916 28.738 -0.165 0.000 1.177 136 Q HN 0.288 nan 8.270 nan 0.000 0.394 137 V N -2.828 116.971 119.914 -0.192 0.000 2.924 137 V HA 0.054 4.145 4.120 -0.049 0.000 0.305 137 V C 1.246 177.192 176.094 -0.247 0.000 1.073 137 V CA 0.133 62.300 62.300 -0.221 0.000 1.098 137 V CB 1.211 32.872 31.823 -0.269 0.000 1.000 137 V HN 0.247 nan 8.190 nan 0.000 0.484 138 D N 1.118 121.359 120.400 -0.265 0.000 2.183 138 D HA 0.064 4.675 4.640 -0.049 0.000 0.203 138 D C 0.433 176.558 176.300 -0.292 0.000 0.969 138 D CA 1.707 55.543 54.000 -0.273 0.000 0.842 138 D CB 0.897 41.499 40.800 -0.329 0.000 0.957 138 D HN 0.502 nan 8.370 nan 0.000 0.484 139 V N -0.724 118.969 119.914 -0.369 0.000 3.077 139 V HA 0.583 4.674 4.120 -0.049 0.000 0.299 139 V C -1.946 173.850 176.094 -0.497 0.000 1.276 139 V CA -0.793 61.248 62.300 -0.432 0.000 0.993 139 V CB 2.132 33.643 31.823 -0.520 0.000 1.076 139 V HN 0.022 nan 8.190 nan 0.000 0.434 140 A N 4.995 127.513 122.820 -0.504 0.000 2.304 140 A HA 0.814 5.105 4.320 -0.049 0.000 0.314 140 A C -0.938 176.523 177.584 -0.205 0.000 1.187 140 A CA -0.513 51.218 52.037 -0.510 0.000 0.810 140 A CB 1.611 20.339 19.000 -0.454 0.000 1.183 140 A HN 1.167 nan 8.150 nan 0.000 0.487 141 V N 4.726 124.509 119.914 -0.220 0.000 2.385 141 V HA 0.254 4.344 4.120 -0.049 0.000 0.269 141 V C -0.325 175.819 176.094 0.084 0.000 1.043 141 V CA -0.238 62.026 62.300 -0.059 0.000 0.906 141 V CB 0.729 32.484 31.823 -0.114 0.000 0.995 141 V HN 0.655 nan 8.190 nan 0.000 0.467 142 I N 4.499 125.193 120.570 0.208 0.000 2.355 142 I HA 0.406 4.546 4.170 -0.049 0.000 0.288 142 I C 0.298 176.632 176.117 0.363 0.000 0.999 142 I CA -0.356 61.145 61.300 0.335 0.000 1.163 142 I CB 1.490 39.684 38.000 0.322 0.000 1.316 142 I HN 0.674 nan 8.210 nan 0.000 0.454 143 E N 5.690 126.075 120.200 0.309 0.000 2.200 143 E HA 0.319 4.639 4.350 -0.049 0.000 0.283 143 E C -0.859 175.913 176.600 0.287 0.000 1.015 143 E CA -0.553 55.985 56.400 0.230 0.000 0.819 143 E CB 1.612 31.398 29.700 0.144 0.000 1.081 143 E HN 0.341 nan 8.360 nan 0.000 0.397 144 V N 4.628 124.680 119.914 0.229 0.000 2.655 144 V HA 0.004 4.095 4.120 -0.049 0.000 0.300 144 V C 1.479 177.670 176.094 0.161 0.000 1.044 144 V CA 0.896 63.330 62.300 0.224 0.000 1.095 144 V CB 1.323 33.181 31.823 0.058 0.000 0.952 144 V HN 0.990 nan 8.190 nan 0.000 0.485 145 G N 4.940 113.835 108.800 0.159 0.000 2.484 145 G HA2 -0.002 3.929 3.960 -0.049 0.000 0.215 145 G HA3 -0.002 3.929 3.960 -0.049 0.000 0.215 145 G C 0.405 175.205 174.900 -0.167 0.000 1.219 145 G CA 0.548 45.529 45.100 -0.198 0.000 0.791 145 G HN 0.518 nan 8.290 nan 0.000 0.550 146 I N -1.531 118.950 120.570 -0.147 0.000 2.827 146 I HA 0.491 4.632 4.170 -0.049 0.000 0.298 146 I C 0.848 176.917 176.117 -0.080 0.000 1.235 146 I CA 0.033 61.228 61.300 -0.174 0.000 1.021 146 I CB 2.133 39.900 38.000 -0.388 0.000 1.259 146 I HN 0.639 nan 8.210 nan 0.000 0.427 147 G N 3.852 112.620 108.800 -0.053 0.000 2.561 147 G HA2 -0.109 3.822 3.960 -0.049 0.000 0.289 147 G HA3 -0.109 3.822 3.960 -0.049 0.000 0.289 147 G C 0.489 175.417 174.900 0.048 0.000 1.169 147 G CA 0.520 45.623 45.100 0.005 0.000 0.980 147 G HN 1.325 nan 8.290 nan 0.000 0.550 148 G N -1.307 107.547 108.800 0.089 0.000 4.253 148 G HA2 0.304 4.235 3.960 -0.049 0.000 0.169 148 G HA3 0.304 4.235 3.960 -0.049 0.000 0.169 148 G C 0.886 175.857 174.900 0.117 0.000 1.295 148 G CA 1.164 46.298 45.100 0.057 0.000 1.021 148 G HN 1.204 nan 8.290 nan 0.000 0.381 149 D N 1.460 121.948 120.400 0.146 0.000 2.097 149 D HA -0.062 4.549 4.640 -0.049 0.000 0.195 149 D C 2.128 178.594 176.300 0.276 0.000 0.989 149 D CA 2.344 56.449 54.000 0.175 0.000 0.827 149 D CB -0.839 40.024 40.800 0.106 0.000 0.966 149 D HN 0.506 nan 8.370 nan 0.000 0.456 150 T N -3.231 111.472 114.554 0.248 0.000 3.144 150 T HA 0.086 4.406 4.350 -0.049 0.000 0.249 150 T C 0.228 175.136 174.700 0.346 0.000 1.089 150 T CA -0.361 61.889 62.100 0.250 0.000 0.989 150 T CB -0.358 68.584 68.868 0.123 0.000 0.992 150 T HN 0.014 nan 8.240 nan 0.000 0.540 151 D N 1.158 121.751 120.400 0.321 0.000 2.399 151 D HA 0.216 4.827 4.640 -0.049 0.000 0.241 151 D C 1.125 177.652 176.300 0.379 0.000 1.133 151 D CA 0.021 54.203 54.000 0.303 0.000 0.890 151 D CB 1.071 42.026 40.800 0.258 0.000 1.201 151 D HN 0.014 nan 8.370 nan 0.000 0.432 152 S N 0.682 116.642 115.700 0.433 0.000 2.419 152 S HA -0.175 4.266 4.470 -0.049 0.000 0.233 152 S C 1.920 176.652 174.600 0.220 0.000 1.016 152 S CA 1.394 59.809 58.200 0.358 0.000 0.974 152 S CB -0.451 62.992 63.200 0.406 0.000 0.786 152 S HN 0.792 nan 8.310 nan 0.000 0.492 153 T N -0.278 114.470 114.554 0.324 0.000 3.055 153 T HA 0.029 4.350 4.350 -0.049 0.000 0.265 153 T C 0.877 175.675 174.700 0.162 0.000 1.111 153 T CA 0.533 62.813 62.100 0.301 0.000 1.118 153 T CB -0.468 68.669 68.868 0.447 0.000 0.909 153 T HN 0.151 nan 8.240 nan 0.000 0.501 154 N N 2.102 120.848 118.700 0.076 0.000 3.103 154 N HA 0.166 4.877 4.740 -0.049 0.000 0.305 154 N C 0.335 175.647 175.510 -0.331 0.000 1.232 154 N CA -0.128 52.914 53.050 -0.012 0.000 1.190 154 N CB -0.011 38.543 38.487 0.111 0.000 1.461 154 N HN 0.480 nan 8.380 nan 0.000 0.538 155 V N -0.457 119.279 119.914 -0.297 0.000 3.070 155 V HA 0.397 4.488 4.120 -0.049 0.000 0.355 155 V C 0.174 176.052 176.094 -0.361 0.000 1.400 155 V CA -0.587 61.528 62.300 -0.308 0.000 1.170 155 V CB -1.234 30.419 31.823 -0.283 0.000 1.169 155 V HN 0.210 nan 8.190 nan 0.000 0.554 156 I N -2.989 117.353 120.570 -0.380 0.000 3.042 156 I HA 0.866 5.006 4.170 -0.049 0.000 0.310 156 I C -0.504 175.478 176.117 -0.226 0.000 1.117 156 I CA -0.752 60.271 61.300 -0.462 0.000 1.003 156 I CB 2.421 39.900 38.000 -0.869 0.000 1.228 156 I HN -0.116 nan 8.210 nan 0.000 0.443 157 T N 4.180 118.659 114.554 -0.125 0.000 2.809 157 T HA 0.507 4.828 4.350 -0.049 0.000 0.296 157 T C -2.408 172.341 174.700 0.082 0.000 1.015 157 T CA -0.893 61.206 62.100 -0.002 0.000 0.954 157 T CB 1.132 70.011 68.868 0.018 0.000 0.950 157 T HN 0.545 nan 8.240 nan 0.000 0.450 158 P HA 0.397 nan 4.420 nan 0.000 0.281 158 P C 0.639 178.033 177.300 0.157 0.000 1.281 158 P CA -0.560 62.653 63.100 0.188 0.000 0.811 158 P CB 1.318 33.139 31.700 0.202 0.000 1.154 159 V N -0.559 119.463 119.914 0.181 0.000 2.649 159 V HA 0.022 4.113 4.120 -0.049 0.000 0.248 159 V C 1.247 177.419 176.094 0.130 0.000 1.054 159 V CA 1.079 63.455 62.300 0.125 0.000 1.073 159 V CB 0.187 32.089 31.823 0.132 0.000 0.699 159 V HN 0.439 nan 8.190 nan 0.000 0.463 160 V N -1.055 118.965 119.914 0.177 0.000 2.969 160 V HA 0.579 4.670 4.120 -0.049 0.000 0.304 160 V C -0.926 175.267 176.094 0.165 0.000 1.192 160 V CA -0.306 62.088 62.300 0.156 0.000 0.962 160 V CB 2.648 34.565 31.823 0.157 0.000 1.045 160 V HN 0.237 nan 8.190 nan 0.000 0.428 161 S N 3.684 119.470 115.700 0.142 0.000 2.638 161 S HA 0.896 5.336 4.470 -0.049 0.000 0.298 161 S C -0.852 173.817 174.600 0.115 0.000 1.111 161 S CA -0.587 57.695 58.200 0.136 0.000 1.027 161 S CB 1.845 65.106 63.200 0.101 0.000 1.064 161 S HN 0.803 nan 8.310 nan 0.000 0.525 162 V N 2.455 122.427 119.914 0.097 0.000 2.686 162 V HA 0.514 4.605 4.120 -0.049 0.000 0.306 162 V C -0.981 175.157 176.094 0.072 0.000 1.065 162 V CA -0.586 61.773 62.300 0.098 0.000 0.894 162 V CB 1.759 33.637 31.823 0.091 0.000 1.004 162 V HN 0.775 nan 8.190 nan 0.000 0.424 163 L N 4.415 125.695 121.223 0.094 0.000 2.442 163 L HA 0.343 4.654 4.340 -0.049 0.000 0.261 163 L C 1.466 178.402 176.870 0.109 0.000 1.000 163 L CA -0.130 54.754 54.840 0.074 0.000 0.882 163 L CB 1.962 44.050 42.059 0.048 0.000 1.207 163 L HN 0.956 nan 8.230 nan 0.000 0.443 164 T N 0.629 115.236 114.554 0.088 0.000 2.708 164 T HA -0.094 4.227 4.350 -0.049 0.000 0.266 164 T C 0.551 175.299 174.700 0.080 0.000 1.037 164 T CA 1.193 63.346 62.100 0.088 0.000 1.146 164 T CB 0.091 68.993 68.868 0.058 0.000 0.865 164 T HN 0.683 nan 8.240 nan 0.000 0.435 165 E N -0.861 119.376 120.200 0.062 0.000 2.409 165 E HA 0.460 4.780 4.350 -0.049 0.000 0.280 165 E C -2.368 174.257 176.600 0.042 0.000 1.079 165 E CA -0.958 55.473 56.400 0.052 0.000 0.840 165 E CB 1.849 31.563 29.700 0.024 0.000 1.309 165 E HN 0.067 nan 8.360 nan 0.000 0.447 166 V N 1.061 120.999 119.914 0.041 0.000 2.483 166 V HA 0.842 4.933 4.120 -0.049 0.000 0.297 166 V C -0.453 175.653 176.094 0.019 0.000 1.027 166 V CA 0.051 62.371 62.300 0.033 0.000 0.855 166 V CB 0.786 32.634 31.823 0.042 0.000 0.995 166 V HN 0.823 nan 8.190 nan 0.000 0.424 167 A N 4.516 127.339 122.820 0.004 0.000 2.566 167 A HA 0.879 5.170 4.320 -0.049 0.000 0.292 167 A C -1.014 176.559 177.584 -0.018 0.000 1.112 167 A CA -0.804 51.225 52.037 -0.013 0.000 0.707 167 A CB 1.375 20.353 19.000 -0.037 0.000 1.302 167 A HN 0.745 nan 8.150 nan 0.000 0.409 168 L N 1.974 123.182 121.223 -0.024 0.000 2.462 168 L HA 0.385 4.696 4.340 -0.049 0.000 0.272 168 L C -0.116 176.717 176.870 -0.061 0.000 1.166 168 L CA 0.463 55.287 54.840 -0.027 0.000 0.880 168 L CB 0.125 42.171 42.059 -0.022 0.000 1.142 168 L HN 0.783 nan 8.230 nan 0.000 0.473 169 D N 2.275 122.641 120.400 -0.057 0.000 2.751 169 D HA 0.038 4.648 4.640 -0.049 0.000 0.236 169 D C -0.455 175.822 176.300 -0.039 0.000 1.196 169 D CA -0.501 53.422 54.000 -0.129 0.000 0.741 169 D CB 0.838 41.519 40.800 -0.198 0.000 1.474 169 D HN 0.633 nan 8.370 nan 0.000 0.452 170 H N 1.604 120.662 119.070 -0.020 0.000 2.770 170 H HA -0.136 4.391 4.556 -0.049 0.000 0.309 170 H C 1.058 176.362 175.328 -0.040 0.000 1.206 170 H CA 1.239 57.273 56.048 -0.024 0.000 1.147 170 H CB -1.329 28.413 29.762 -0.035 0.000 1.422 170 H HN 0.473 nan 8.280 nan 0.000 0.420 171 Q N 0.440 120.277 119.800 0.060 0.000 2.084 171 Q HA -0.106 4.204 4.340 -0.049 0.000 0.202 171 Q C 1.811 177.822 176.000 0.018 0.000 0.978 171 Q CA 1.680 57.500 55.803 0.029 0.000 0.844 171 Q CB 0.032 28.781 28.738 0.019 0.000 0.898 171 Q HN 0.239 nan 8.270 nan 0.000 0.426 172 K N -0.564 119.852 120.400 0.028 0.000 2.611 172 K HA 0.002 4.293 4.320 -0.049 0.000 0.193 172 K C 0.455 177.051 176.600 -0.006 0.000 1.026 172 K CA 0.461 56.757 56.287 0.015 0.000 1.063 172 K CB 0.221 32.734 32.500 0.021 0.000 0.839 172 K HN 0.064 nan 8.250 nan 0.000 0.505 173 L N -1.865 119.341 121.223 -0.029 0.000 2.688 173 L HA 0.227 4.538 4.340 -0.049 0.000 0.216 173 L C 1.098 177.836 176.870 -0.219 0.000 1.036 173 L CA 0.823 55.606 54.840 -0.095 0.000 0.906 173 L CB 0.093 42.085 42.059 -0.111 0.000 1.501 173 L HN 0.015 nan 8.230 nan 0.000 0.489 174 L N -1.449 119.643 121.223 -0.219 0.000 2.357 174 L HA 0.562 4.873 4.340 -0.049 0.000 0.211 174 L C 0.708 177.462 176.870 -0.195 0.000 1.075 174 L CA 0.606 55.187 54.840 -0.432 0.000 0.830 174 L CB 0.078 42.006 42.059 -0.217 0.000 0.996 174 L HN 0.344 nan 8.230 nan 0.000 0.467 175 G N -2.670 106.107 108.800 -0.039 0.000 2.353 175 G HA2 0.225 4.156 3.960 -0.049 0.000 0.308 175 G HA3 0.225 4.156 3.960 -0.049 0.000 0.308 175 G C -0.447 174.472 174.900 0.032 0.000 1.418 175 G CA -0.230 44.895 45.100 0.041 0.000 0.966 175 G HN 0.070 nan 8.290 nan 0.000 0.638 176 H N -1.648 117.443 119.070 0.035 0.000 2.586 176 H HA 0.701 5.227 4.556 -0.049 0.000 0.273 176 H C 1.420 176.763 175.328 0.024 0.000 0.997 176 H CA 2.059 58.122 56.048 0.025 0.000 1.177 176 H CB 0.321 30.096 29.762 0.022 0.000 1.471 176 H HN 1.244 nan 8.280 nan 0.000 0.538 177 T N -3.047 111.526 114.554 0.033 0.000 2.916 177 T HA 0.470 4.791 4.350 -0.049 0.000 0.292 177 T C 0.805 175.526 174.700 0.035 0.000 1.055 177 T CA -0.465 61.652 62.100 0.029 0.000 1.009 177 T CB 1.429 70.314 68.868 0.029 0.000 1.118 177 T HN -0.008 nan 8.240 nan 0.000 0.497 178 I N 0.952 121.539 120.570 0.029 0.000 2.226 178 I HA -0.146 3.995 4.170 -0.049 0.000 0.245 178 I C 2.704 178.845 176.117 0.040 0.000 1.100 178 I CA 1.496 62.816 61.300 0.033 0.000 1.374 178 I CB -1.741 36.276 38.000 0.028 0.000 1.057 178 I HN 0.800 nan 8.210 nan 0.000 0.413 179 T N 1.389 115.964 114.554 0.035 0.000 2.665 179 T HA -0.218 4.103 4.350 -0.049 0.000 0.268 179 T C 2.013 176.738 174.700 0.042 0.000 1.035 179 T CA 1.958 64.077 62.100 0.031 0.000 1.151 179 T CB -0.286 68.596 68.868 0.024 0.000 0.862 179 T HN 0.487 nan 8.240 nan 0.000 0.438 180 A N 0.904 123.760 122.820 0.059 0.000 1.858 180 A HA -0.050 4.240 4.320 -0.049 0.000 0.216 180 A C 2.289 179.983 177.584 0.182 0.000 1.190 180 A CA 1.504 53.601 52.037 0.100 0.000 0.617 180 A CB -0.842 18.221 19.000 0.106 0.000 0.827 180 A HN 0.544 nan 8.150 nan 0.000 0.443 181 I N -0.147 120.507 120.570 0.140 0.000 2.208 181 I HA -0.304 3.837 4.170 -0.049 0.000 0.245 181 I C 2.968 179.166 176.117 0.136 0.000 1.097 181 I CA 1.069 62.455 61.300 0.144 0.000 1.363 181 I CB -0.350 37.694 38.000 0.074 0.000 1.051 181 I HN 0.371 nan 8.210 nan 0.000 0.413 182 A N 0.863 123.731 122.820 0.081 0.000 1.908 182 A HA -0.257 4.033 4.320 -0.049 0.000 0.218 182 A C 2.294 179.894 177.584 0.026 0.000 1.181 182 A CA 1.869 53.933 52.037 0.045 0.000 0.627 182 A CB -0.505 18.510 19.000 0.026 0.000 0.818 182 A HN 0.322 nan 8.150 nan 0.000 0.445 183 K N -0.864 119.542 120.400 0.010 0.000 2.103 183 K HA -0.095 4.195 4.320 -0.049 0.000 0.207 183 K C 0.734 177.277 176.600 -0.094 0.000 1.048 183 K CA 1.100 57.350 56.287 -0.062 0.000 0.930 183 K CB -0.300 32.135 32.500 -0.109 0.000 0.716 183 K HN 0.697 nan 8.250 nan 0.000 0.444 187 G N 1.316 110.108 108.800 -0.012 0.000 2.498 187 G HA2 -0.016 3.914 3.960 -0.049 0.000 0.219 187 G HA3 -0.016 3.914 3.960 -0.049 0.000 0.219 187 G C 1.236 176.155 174.900 0.031 0.000 1.119 187 G CA 1.427 46.534 45.100 0.011 0.000 0.766 187 G HN 1.218 nan 8.290 nan 0.000 0.552 188 I N -1.813 118.761 120.570 0.006 0.000 3.793 188 I HA 0.409 4.549 4.170 -0.049 0.000 0.315 188 I C 0.216 176.363 176.117 0.052 0.000 1.275 188 I CA -0.382 60.931 61.300 0.023 0.000 1.214 188 I CB 0.127 38.038 38.000 -0.149 0.000 1.018 188 I HN -0.140 nan 8.210 nan 0.000 0.439 189 I N 3.418 123.998 120.570 0.016 0.000 2.352 189 I HA 0.272 4.413 4.170 -0.049 0.000 0.290 189 I C -0.010 176.122 176.117 0.025 0.000 1.036 189 I CA -0.169 61.137 61.300 0.010 0.000 1.336 189 I CB 0.564 38.538 38.000 -0.043 0.000 1.407 189 I HN 0.102 nan 8.210 nan 0.000 0.497 190 K N 6.201 126.626 120.400 0.041 0.000 2.281 190 K HA 0.512 4.802 4.320 -0.049 0.000 0.242 190 K C -0.356 176.264 176.600 0.033 0.000 0.971 190 K CA -1.134 55.177 56.287 0.041 0.000 0.834 190 K CB 1.292 33.825 32.500 0.055 0.000 1.181 190 K HN 0.449 nan 8.250 nan 0.000 0.435 191 R N 0.041 120.558 120.500 0.028 0.000 2.494 191 R HA -0.017 4.294 4.340 -0.049 0.000 0.291 191 R C 0.998 177.316 176.300 0.031 0.000 0.953 191 R CA 1.531 57.647 56.100 0.026 0.000 1.098 191 R CB -0.378 29.935 30.300 0.022 0.000 0.911 191 R HN 0.969 nan 8.270 nan 0.000 0.407 192 G N 2.951 111.771 108.800 0.033 0.000 2.205 192 G HA2 -0.274 3.657 3.960 -0.049 0.000 0.269 192 G HA3 -0.274 3.657 3.960 -0.049 0.000 0.269 192 G C 0.229 175.156 174.900 0.045 0.000 0.977 192 G CA 0.064 45.187 45.100 0.037 0.000 0.652 192 G HN 0.462 nan 8.290 nan 0.000 0.539 193 I N 2.516 123.116 120.570 0.050 0.000 2.315 193 I HA 0.311 4.452 4.170 -0.049 0.000 0.291 193 I C -1.550 174.612 176.117 0.074 0.000 1.006 193 I CA -3.312 58.025 61.300 0.062 0.000 1.265 193 I CB 0.781 38.823 38.000 0.070 0.000 1.387 193 I HN -0.076 nan 8.210 nan 0.000 0.475 194 P HA 0.055 nan 4.420 nan 0.000 0.269 194 P C -0.531 176.841 177.300 0.120 0.000 1.215 194 P CA 0.021 63.188 63.100 0.111 0.000 0.780 194 P CB 1.742 33.508 31.700 0.108 0.000 0.898 195 V N 3.399 123.403 119.914 0.151 0.000 2.588 195 V HA 0.353 4.444 4.120 -0.049 0.000 0.304 195 V C -0.828 175.424 176.094 0.265 0.000 1.042 195 V CA -0.833 61.556 62.300 0.148 0.000 0.877 195 V CB 2.242 34.090 31.823 0.042 0.000 0.996 195 V HN 0.224 nan 8.190 nan 0.000 0.425 196 V N 6.301 126.357 119.914 0.236 0.000 2.417 196 V HA 0.750 4.840 4.120 -0.049 0.000 0.291 196 V C 0.279 176.581 176.094 0.348 0.000 1.024 196 V CA 0.117 62.597 62.300 0.301 0.000 0.861 196 V CB 1.875 33.783 31.823 0.142 0.000 0.985 196 V HN 1.092 nan 8.190 nan 0.000 0.436 197 T N 1.594 116.457 114.554 0.514 0.000 2.901 197 T HA 0.788 5.109 4.350 -0.049 0.000 0.293 197 T C 0.299 175.275 174.700 0.459 0.000 1.084 197 T CA -0.119 62.243 62.100 0.438 0.000 1.008 197 T CB 1.853 71.008 68.868 0.479 0.000 1.170 197 T HN 0.825 nan 8.240 nan 0.000 0.509 198 G N 0.482 109.467 108.800 0.307 0.000 2.516 198 G HA2 0.319 4.250 3.960 -0.049 0.000 0.276 198 G HA3 0.319 4.250 3.960 -0.049 0.000 0.276 198 G C -0.180 174.868 174.900 0.246 0.000 1.390 198 G CA -0.726 44.513 45.100 0.231 0.000 1.050 198 G HN 0.819 nan 8.290 nan 0.000 0.519 199 N N -0.028 118.805 118.700 0.221 0.000 2.402 199 N HA 0.186 4.897 4.740 -0.049 0.000 0.252 199 N C -0.207 175.391 175.510 0.147 0.000 1.118 199 N CA -0.114 53.052 53.050 0.195 0.000 0.945 199 N CB -0.076 38.557 38.487 0.244 0.000 1.147 199 N HN 0.271 nan 8.380 nan 0.000 0.495 200 L N 2.851 124.172 121.223 0.163 0.000 2.334 200 L HA 0.390 4.700 4.340 -0.049 0.000 0.277 200 L C 0.657 177.593 176.870 0.110 0.000 1.075 200 L CA -1.389 53.537 54.840 0.143 0.000 0.804 200 L CB 1.148 43.321 42.059 0.189 0.000 1.174 200 L HN 0.233 nan 8.230 nan 0.000 0.438 201 V N 0.732 120.695 119.914 0.081 0.000 2.872 201 V HA 0.058 4.149 4.120 -0.049 0.000 0.307 201 V C -1.599 174.537 176.094 0.071 0.000 1.072 201 V CA -0.895 61.442 62.300 0.062 0.000 1.148 201 V CB 0.081 31.930 31.823 0.045 0.000 0.954 201 V HN 0.631 nan 8.190 nan 0.000 0.490 202 P HA -0.221 nan 4.420 nan 0.000 0.221 202 P C 1.128 178.467 177.300 0.065 0.000 1.160 202 P CA 2.276 65.414 63.100 0.063 0.000 0.933 202 P CB 0.051 31.777 31.700 0.044 0.000 0.793 203 D N -1.407 119.023 120.400 0.050 0.000 2.116 203 D HA -0.161 4.450 4.640 -0.049 0.000 0.193 203 D C 1.991 178.320 176.300 0.047 0.000 0.998 203 D CA 1.801 55.827 54.000 0.043 0.000 0.836 203 D CB -0.924 39.896 40.800 0.034 0.000 0.951 203 D HN 0.121 nan 8.370 nan 0.000 0.449 204 A N 0.626 123.479 122.820 0.055 0.000 1.929 204 A HA 0.059 4.350 4.320 -0.049 0.000 0.216 204 A C 2.278 179.905 177.584 0.070 0.000 1.176 204 A CA 1.915 53.984 52.037 0.053 0.000 0.628 204 A CB -0.671 18.365 19.000 0.060 0.000 0.816 204 A HN 0.222 nan 8.150 nan 0.000 0.444 205 A N 0.045 122.941 122.820 0.127 0.000 1.940 205 A HA 0.118 4.409 4.320 -0.049 0.000 0.219 205 A C 2.471 180.162 177.584 0.177 0.000 1.176 205 A CA 2.109 54.285 52.037 0.233 0.000 0.631 205 A CB -0.938 18.221 19.000 0.266 0.000 0.814 205 A HN 1.026 nan 8.150 nan 0.000 0.446 206 A N -0.696 122.190 122.820 0.109 0.000 1.930 206 A HA 0.032 4.323 4.320 -0.049 0.000 0.217 206 A C 2.223 179.819 177.584 0.020 0.000 1.175 206 A CA 1.692 53.774 52.037 0.075 0.000 0.627 206 A CB -0.842 18.193 19.000 0.057 0.000 0.815 206 A HN 0.372 nan 8.150 nan 0.000 0.443 207 V N -0.394 119.518 119.914 -0.003 0.000 2.343 207 V HA -0.214 3.877 4.120 -0.049 0.000 0.247 207 V C 2.569 178.598 176.094 -0.109 0.000 1.051 207 V CA 1.992 64.268 62.300 -0.040 0.000 1.036 207 V CB -0.631 31.173 31.823 -0.032 0.000 0.654 207 V HN 0.375 nan 8.190 nan 0.000 0.451 208 V N 0.224 120.028 119.914 -0.183 0.000 2.427 208 V HA -0.203 3.887 4.120 -0.049 0.000 0.248 208 V C 2.677 178.448 176.094 -0.539 0.000 1.051 208 V CA 1.818 63.861 62.300 -0.428 0.000 1.048 208 V CB -1.060 30.379 31.823 -0.640 0.000 0.666 208 V HN 0.549 nan 8.190 nan 0.000 0.456 209 A N 0.142 122.765 122.820 -0.329 0.000 1.902 209 A HA -0.120 4.171 4.320 -0.049 0.000 0.217 209 A C 2.434 180.001 177.584 -0.027 0.000 1.181 209 A CA 2.069 54.087 52.037 -0.032 0.000 0.623 209 A CB -0.755 18.408 19.000 0.271 0.000 0.818 209 A HN 0.558 nan 8.150 nan 0.000 0.443 210 A N -0.175 122.621 122.820 -0.039 0.000 1.902 210 A HA -0.160 4.131 4.320 -0.049 0.000 0.217 210 A C 2.085 179.640 177.584 -0.048 0.000 1.181 210 A CA 2.360 54.383 52.037 -0.024 0.000 0.623 210 A CB -0.406 18.581 19.000 -0.021 0.000 0.818 210 A HN 0.475 nan 8.150 nan 0.000 0.443 211 K N 0.202 120.544 120.400 -0.096 0.000 2.025 211 K HA -0.107 4.183 4.320 -0.049 0.000 0.207 211 K C 1.815 178.365 176.600 -0.082 0.000 1.049 211 K CA 1.923 58.154 56.287 -0.094 0.000 0.933 211 K CB -0.723 31.701 32.500 -0.128 0.000 0.714 211 K HN 0.439 nan 8.250 nan 0.000 0.438 212 V N -1.184 118.656 119.914 -0.123 0.000 2.594 212 V HA -0.113 3.977 4.120 -0.049 0.000 0.253 212 V C 2.168 178.269 176.094 0.011 0.000 1.069 212 V CA 1.719 63.984 62.300 -0.058 0.000 1.082 212 V CB -1.343 30.448 31.823 -0.054 0.000 0.680 212 V HN 0.297 nan 8.190 nan 0.000 0.469 213 A N 1.931 124.759 122.820 0.014 0.000 1.877 213 A HA -0.176 4.114 4.320 -0.049 0.000 0.216 213 A C 2.577 180.172 177.584 0.019 0.000 1.186 213 A CA 2.931 54.988 52.037 0.033 0.000 0.620 213 A CB -1.341 17.679 19.000 0.034 0.000 0.822 213 A HN 0.788 nan 8.150 nan 0.000 0.443 214 T N -2.306 112.251 114.554 0.004 0.000 2.821 214 T HA -0.140 4.180 4.350 -0.049 0.000 0.267 214 T C 1.783 176.487 174.700 0.007 0.000 1.046 214 T CA 2.204 64.306 62.100 0.003 0.000 1.139 214 T CB -1.103 67.762 68.868 -0.006 0.000 0.871 214 T HN 0.607 nan 8.240 nan 0.000 0.454 215 T N -2.108 112.448 114.554 0.003 0.000 3.081 215 T HA 0.395 4.716 4.350 -0.049 0.000 0.255 215 T C 1.929 176.643 174.700 0.023 0.000 1.113 215 T CA 0.682 62.788 62.100 0.011 0.000 1.082 215 T CB -0.693 68.178 68.868 0.005 0.000 0.939 215 T HN 1.048 nan 8.240 nan 0.000 0.506 216 G N 1.250 110.068 108.800 0.030 0.000 2.168 216 G HA2 -0.269 3.662 3.960 -0.049 0.000 0.257 216 G HA3 -0.269 3.662 3.960 -0.049 0.000 0.257 216 G C 0.149 175.083 174.900 0.056 0.000 0.997 216 G CA 0.254 45.380 45.100 0.043 0.000 0.708 216 G HN 0.727 nan 8.290 nan 0.000 0.520 217 S N -0.173 115.560 115.700 0.057 0.000 2.564 217 S HA 0.363 4.803 4.470 -0.049 0.000 0.278 217 S C 0.534 175.208 174.600 0.125 0.000 1.333 217 S CA -0.139 58.106 58.200 0.075 0.000 1.048 217 S CB 1.468 64.700 63.200 0.053 0.000 0.900 217 S HN 0.637 nan 8.310 nan 0.000 0.505 218 Q N 1.750 121.630 119.800 0.133 0.000 2.313 218 Q HA 0.114 4.425 4.340 -0.049 0.000 0.266 218 Q C -1.392 174.773 176.000 0.275 0.000 0.989 218 Q CA -0.256 55.651 55.803 0.173 0.000 0.890 218 Q CB 0.479 29.295 28.738 0.131 0.000 1.200 218 Q HN 0.711 nan 8.270 nan 0.000 0.396 219 W N 6.992 128.337 121.300 0.074 0.000 2.411 219 W HA 0.436 5.066 4.660 -0.049 0.000 0.317 219 W C -2.137 174.457 176.519 0.124 0.000 1.030 219 W CA -1.150 56.252 57.345 0.094 0.000 1.239 219 W CB 0.456 29.964 29.460 0.080 0.000 1.304 219 W HN 0.576 nan 8.180 nan 0.000 0.437 220 L N 7.347 128.813 121.223 0.405 0.000 2.287 220 L HA 0.565 4.876 4.340 -0.049 0.000 0.287 220 L C 0.342 177.453 176.870 0.402 0.000 1.022 220 L CA -0.893 54.117 54.840 0.283 0.000 0.814 220 L CB 1.534 43.781 42.059 0.313 0.000 1.217 220 L HN 0.352 nan 8.230 nan 0.000 0.420 221 R N 2.209 122.752 120.500 0.070 0.000 2.562 221 R HA 0.389 4.699 4.340 -0.049 0.000 0.298 221 R C -0.809 175.262 176.300 -0.382 0.000 0.961 221 R CA -0.828 55.263 56.100 -0.015 0.000 0.881 221 R CB 1.924 31.984 30.300 -0.400 0.000 1.159 221 R HN 0.377 nan 8.270 nan 0.000 0.450 222 F N 3.951 123.509 119.950 -0.655 0.000 2.607 222 F HA -0.055 4.443 4.527 -0.048 0.000 0.374 222 F C 0.446 175.903 175.800 -0.571 0.000 1.104 222 F CA 1.094 58.435 58.000 -1.098 0.000 1.296 222 F CB 0.412 39.125 39.000 -0.479 0.000 1.085 222 F HN 0.801 nan 8.300 nan 0.000 0.584 223 D N 1.919 121.576 120.400 -1.238 0.000 3.006 223 D HA -0.251 4.359 4.640 -0.049 0.000 0.205 223 D C 1.150 177.166 176.300 -0.474 0.000 1.075 223 D CA 1.426 54.959 54.000 -0.779 0.000 1.000 223 D CB -0.818 39.678 40.800 -0.507 0.000 1.097 223 D HN 0.797 nan 8.370 nan 0.000 0.426 224 R N -0.310 119.913 120.500 -0.462 0.000 2.610 224 R HA 0.094 4.404 4.340 -0.049 0.000 0.171 224 R C 0.833 176.980 176.300 -0.254 0.000 0.892 224 R CA 0.476 56.386 56.100 -0.317 0.000 1.086 224 R CB 0.544 30.653 30.300 -0.319 0.000 1.320 224 R HN -0.088 nan 8.270 nan 0.000 0.582 225 D N 0.044 120.313 120.400 -0.218 0.000 2.380 225 D HA 0.109 4.719 4.640 -0.049 0.000 0.212 225 D C -0.006 176.331 176.300 0.062 0.000 1.021 225 D CA 0.565 54.547 54.000 -0.029 0.000 0.884 225 D CB 0.727 41.597 40.800 0.116 0.000 1.001 225 D HN 0.156 nan 8.370 nan 0.000 0.506 226 F N 0.245 120.096 119.950 -0.165 0.000 2.631 226 F HA 0.603 5.100 4.527 -0.050 0.000 0.308 226 F C -0.600 175.005 175.800 -0.326 0.000 1.097 226 F CA -1.077 56.787 58.000 -0.226 0.000 0.952 226 F CB 1.549 40.523 39.000 -0.045 0.000 1.307 226 F HN -0.201 nan 8.300 nan 0.000 0.450 227 S N 0.524 116.033 115.700 -0.318 0.000 2.727 227 S HA 0.784 5.225 4.470 -0.049 0.000 0.278 227 S C -2.042 172.547 174.600 -0.019 0.000 1.186 227 S CA -0.826 57.106 58.200 -0.447 0.000 0.836 227 S CB 1.613 64.474 63.200 -0.565 0.000 1.186 227 S HN 0.979 nan 8.310 nan 0.000 0.499 228 V N 2.690 122.655 119.914 0.085 0.000 2.320 228 V HA 0.411 4.502 4.120 -0.049 0.000 0.268 228 V C -1.627 174.532 176.094 0.109 0.000 1.021 228 V CA -1.208 61.231 62.300 0.232 0.000 0.813 228 V CB 0.981 33.003 31.823 0.332 0.000 1.054 228 V HN 0.886 nan 8.190 nan 0.000 0.444 229 P HA 0.050 nan 4.420 nan 0.000 0.233 229 P C 0.133 177.457 177.300 0.041 0.000 1.167 229 P CA 0.658 63.765 63.100 0.013 0.000 0.770 229 P CB 0.677 32.365 31.700 -0.021 0.000 0.837 230 K N -0.487 119.964 120.400 0.086 0.000 2.527 230 K HA 0.757 5.048 4.320 -0.049 0.000 0.260 230 K C -1.241 175.439 176.600 0.134 0.000 0.937 230 K CA -0.773 55.562 56.287 0.080 0.000 0.826 230 K CB 3.005 35.538 32.500 0.054 0.000 1.359 230 K HN -0.090 nan 8.250 nan 0.000 0.434 231 A N 1.661 124.542 122.820 0.102 0.000 2.597 231 A HA 0.712 5.003 4.320 -0.049 0.000 0.292 231 A C -1.974 175.648 177.584 0.065 0.000 1.057 231 A CA -0.917 51.195 52.037 0.126 0.000 0.674 231 A CB 1.696 20.759 19.000 0.106 0.000 1.278 231 A HN 0.785 nan 8.150 nan 0.000 0.416 232 K N 0.691 121.128 120.400 0.061 0.000 2.639 232 K HA 0.631 4.922 4.320 -0.049 0.000 0.279 232 K C -1.583 175.035 176.600 0.031 0.000 0.976 232 K CA -0.865 55.439 56.287 0.030 0.000 0.861 232 K CB 0.680 33.200 32.500 0.032 0.000 1.436 232 K HN 0.585 nan 8.250 nan 0.000 0.400 233 L N 2.446 123.666 121.223 -0.005 0.000 2.483 233 L HA 0.149 4.460 4.340 -0.049 0.000 0.275 233 L C 0.072 176.986 176.870 0.074 0.000 1.220 233 L CA 0.197 55.023 54.840 -0.023 0.000 0.833 233 L CB 0.301 42.306 42.059 -0.089 0.000 1.102 233 L HN 0.736 nan 8.230 nan 0.000 0.490 234 H N 2.621 121.662 119.070 -0.050 0.000 2.750 234 H HA 0.262 4.788 4.556 -0.049 0.000 0.261 234 H C 0.043 175.369 175.328 -0.002 0.000 1.387 234 H CA 0.478 56.517 56.048 -0.016 0.000 1.557 234 H CB 0.456 30.218 29.762 -0.000 0.000 1.756 234 H HN 0.807 nan 8.280 nan 0.000 0.580 235 G N 2.727 111.419 108.800 -0.180 0.000 2.498 235 G HA2 -0.326 3.604 3.960 -0.049 0.000 0.245 235 G HA3 -0.326 3.604 3.960 -0.049 0.000 0.245 235 G C -0.255 174.648 174.900 0.005 0.000 1.204 235 G CA -0.026 45.016 45.100 -0.097 0.000 0.933 235 G HN 0.534 nan 8.290 nan 0.000 0.574 236 W N 3.497 124.765 121.300 -0.052 0.000 1.603 236 W HA 0.547 5.176 4.660 -0.051 0.000 0.392 236 W C 0.496 177.010 176.519 -0.008 0.000 0.661 236 W CA 0.574 57.899 57.345 -0.032 0.000 2.021 236 W CB -0.706 28.745 29.460 -0.015 0.000 1.759 236 W HN 1.277 nan 8.180 nan 0.000 0.334 237 G N 1.524 110.240 108.800 -0.140 0.000 2.489 237 G HA2 0.366 4.296 3.960 -0.049 0.000 0.305 237 G HA3 0.366 4.296 3.960 -0.049 0.000 0.305 237 G C -1.884 172.988 174.900 -0.047 0.000 1.311 237 G CA -0.717 44.342 45.100 -0.068 0.000 0.813 237 G HN 0.124 nan 8.290 nan 0.000 0.480 238 Q N -0.781 119.037 119.800 0.029 0.000 2.389 238 Q HA 0.611 4.921 4.340 -0.049 0.000 0.277 238 Q C -0.860 175.248 176.000 0.180 0.000 1.082 238 Q CA -0.853 54.993 55.803 0.073 0.000 0.810 238 Q CB 3.395 32.133 28.738 -0.001 0.000 1.374 238 Q HN 0.527 nan 8.270 nan 0.000 0.422 239 R N 2.167 122.757 120.500 0.151 0.000 2.445 239 R HA 0.685 4.996 4.340 -0.049 0.000 0.308 239 R C -1.462 174.953 176.300 0.191 0.000 0.961 239 R CA -0.230 55.911 56.100 0.069 0.000 0.862 239 R CB 0.768 31.000 30.300 -0.113 0.000 1.144 239 R HN 0.591 nan 8.270 nan 0.000 0.447 240 F N -0.960 118.974 119.950 -0.026 0.000 2.711 240 F HA 0.589 5.088 4.527 -0.048 0.000 0.313 240 F C -1.399 174.421 175.800 0.033 0.000 1.141 240 F CA -0.991 57.014 58.000 0.009 0.000 0.941 240 F CB 1.815 40.833 39.000 0.030 0.000 1.349 240 F HN 0.198 nan 8.300 nan 0.000 0.464 241 T N 1.320 115.963 114.554 0.148 0.000 2.807 241 T HA 0.365 4.686 4.350 -0.049 0.000 0.279 241 T C -1.887 172.984 174.700 0.284 0.000 0.993 241 T CA -0.391 61.751 62.100 0.070 0.000 0.970 241 T CB 1.030 69.929 68.868 0.053 0.000 0.950 241 T HN 0.657 nan 8.240 nan 0.000 0.441 242 Y N 2.251 122.616 120.300 0.109 0.000 2.387 242 Y HA 0.635 5.155 4.550 -0.049 0.000 0.336 242 Y C -0.092 175.883 175.900 0.125 0.000 1.067 242 Y CA -0.846 57.380 58.100 0.211 0.000 1.114 242 Y CB 1.129 39.717 38.460 0.213 0.000 1.208 242 Y HN 0.639 nan 8.280 nan 0.000 0.458 243 E N 4.522 124.383 120.200 -0.566 0.000 2.308 243 E HA 0.343 4.664 4.350 -0.049 0.000 0.275 243 E C -1.976 174.265 176.600 -0.598 0.000 0.890 243 E CA -0.705 55.439 56.400 -0.427 0.000 0.754 243 E CB 1.651 31.234 29.700 -0.194 0.000 1.207 243 E HN 0.844 nan 8.360 nan 0.000 0.426 244 D N 1.818 122.024 120.400 -0.324 0.000 2.895 244 D HA 0.047 4.658 4.640 -0.049 0.000 0.320 244 D C 0.443 176.724 176.300 -0.033 0.000 1.249 244 D CA -0.415 53.506 54.000 -0.132 0.000 0.997 244 D CB 0.217 41.019 40.800 0.002 0.000 1.430 244 D HN 0.235 nan 8.370 nan 0.000 0.558 245 Q N -0.355 119.456 119.800 0.019 0.000 2.508 245 Q HA -0.015 4.295 4.340 -0.049 0.000 0.214 245 Q C -0.011 176.002 176.000 0.020 0.000 0.979 245 Q CA 1.073 56.884 55.803 0.013 0.000 0.911 245 Q CB -0.182 28.572 28.738 0.026 0.000 0.969 245 Q HN 0.482 nan 8.270 nan 0.000 0.504 246 D N -0.718 119.706 120.400 0.040 0.000 2.369 246 D HA 0.241 4.852 4.640 -0.049 0.000 0.211 246 D C 0.954 177.276 176.300 0.036 0.000 1.077 246 D CA 0.856 54.882 54.000 0.043 0.000 0.842 246 D CB 1.175 42.016 40.800 0.069 0.000 0.947 246 D HN 0.244 nan 8.370 nan 0.000 0.509 247 G N 0.626 109.439 108.800 0.021 0.000 2.306 247 G HA2 -0.080 3.850 3.960 -0.049 0.000 0.262 247 G HA3 -0.080 3.850 3.960 -0.049 0.000 0.262 247 G C -1.162 173.749 174.900 0.018 0.000 1.263 247 G CA -1.073 44.035 45.100 0.012 0.000 1.088 247 G HN 0.105 nan 8.290 nan 0.000 0.489 248 R N -0.747 119.770 120.500 0.028 0.000 2.637 248 R HA 0.718 5.028 4.340 -0.049 0.000 0.291 248 R C -0.477 175.871 176.300 0.080 0.000 0.963 248 R CA -0.766 55.363 56.100 0.047 0.000 0.901 248 R CB 1.879 32.187 30.300 0.012 0.000 1.160 248 R HN 0.442 nan 8.270 nan 0.000 0.457 249 I N 1.744 122.394 120.570 0.135 0.000 2.382 249 I HA 0.262 4.402 4.170 -0.049 0.000 0.285 249 I C -0.204 175.913 176.117 -0.000 0.000 1.007 249 I CA -0.424 60.916 61.300 0.068 0.000 1.142 249 I CB 1.854 39.900 38.000 0.078 0.000 1.289 249 I HN 0.529 nan 8.210 nan 0.000 0.453 250 S N 2.674 118.349 115.700 -0.042 0.000 2.693 250 S HA 0.404 4.845 4.470 -0.049 0.000 0.276 250 S C 0.851 175.367 174.600 -0.141 0.000 1.192 250 S CA 0.349 58.502 58.200 -0.079 0.000 0.994 250 S CB 1.224 64.393 63.200 -0.053 0.000 1.012 250 S HN 0.892 nan 8.310 nan 0.000 0.550 251 D N -0.402 119.901 120.400 -0.161 0.000 2.811 251 D HA -0.156 4.455 4.640 -0.049 0.000 0.231 251 D C -0.039 176.097 176.300 -0.272 0.000 1.157 251 D CA 1.014 54.900 54.000 -0.191 0.000 0.716 251 D CB -2.246 38.472 40.800 -0.137 0.000 1.077 251 D HN 0.420 nan 8.370 nan 0.000 0.428 252 L N -0.999 119.953 121.223 -0.452 0.000 2.436 252 L HA 0.616 4.927 4.340 -0.049 0.000 0.265 252 L C 0.894 177.473 176.870 -0.486 0.000 1.168 252 L CA -0.110 54.383 54.840 -0.577 0.000 0.815 252 L CB 1.215 42.648 42.059 -1.043 0.000 1.109 252 L HN 0.404 nan 8.230 nan 0.000 0.462 253 E N 1.204 121.266 120.200 -0.230 0.000 2.308 253 E HA 0.495 4.816 4.350 -0.049 0.000 0.275 253 E C -1.550 175.094 176.600 0.072 0.000 0.890 253 E CA -0.543 55.840 56.400 -0.029 0.000 0.754 253 E CB 3.261 32.922 29.700 -0.065 0.000 1.207 253 E HN 0.218 nan 8.360 nan 0.000 0.426 254 V N 3.597 123.603 119.914 0.153 0.000 2.656 254 V HA 0.433 4.524 4.120 -0.049 0.000 0.307 254 V C -2.329 173.762 176.094 -0.005 0.000 1.051 254 V CA -2.335 60.000 62.300 0.058 0.000 0.893 254 V CB 2.300 34.179 31.823 0.093 0.000 0.999 254 V HN 0.549 nan 8.190 nan 0.000 0.426 255 P HA 0.233 nan 4.420 nan 0.000 0.226 255 P C -0.785 176.530 177.300 0.026 0.000 1.758 255 P CA 0.139 63.210 63.100 -0.048 0.000 0.896 255 P CB -0.346 31.201 31.700 -0.254 0.000 1.784 256 L N 0.163 121.374 121.223 -0.020 0.000 2.401 256 L HA 0.537 4.847 4.340 -0.049 0.000 0.266 256 L C 0.385 177.142 176.870 -0.187 0.000 0.991 256 L CA -1.327 53.492 54.840 -0.035 0.000 0.818 256 L CB 2.604 44.645 42.059 -0.030 0.000 1.321 256 L HN -0.175 nan 8.230 nan 0.000 0.413 257 V N -1.211 118.531 119.914 -0.287 0.000 2.994 257 V HA 1.064 5.155 4.120 -0.049 0.000 0.318 257 V C 0.123 175.966 176.094 -0.418 0.000 1.085 257 V CA -0.337 61.705 62.300 -0.431 0.000 0.998 257 V CB 1.493 32.873 31.823 -0.738 0.000 1.063 257 V HN 1.022 nan 8.190 nan 0.000 0.447 258 G N 1.681 110.213 108.800 -0.446 0.000 3.438 258 G HA2 -0.064 3.866 3.960 -0.049 0.000 0.684 258 G HA3 -0.064 3.866 3.960 -0.049 0.000 0.684 258 G C -0.406 174.099 174.900 -0.659 0.000 1.192 258 G CA -0.020 44.706 45.100 -0.624 0.000 1.013 258 G HN 0.907 nan 8.290 nan 0.000 0.530 259 D N 0.784 120.963 120.400 -0.368 0.000 2.133 259 D HA -0.182 4.429 4.640 -0.049 0.000 0.195 259 D C 2.304 178.461 176.300 -0.237 0.000 0.997 259 D CA 2.489 56.352 54.000 -0.228 0.000 0.840 259 D CB -0.227 40.529 40.800 -0.074 0.000 0.947 259 D HN 0.847 nan 8.370 nan 0.000 0.452 260 Y N 0.262 120.510 120.300 -0.086 0.000 2.384 260 Y HA -0.088 4.433 4.550 -0.048 0.000 0.289 260 Y C 1.848 177.661 175.900 -0.145 0.000 1.152 260 Y CA 0.745 58.780 58.100 -0.108 0.000 1.258 260 Y CB -0.816 37.605 38.460 -0.065 0.000 0.979 260 Y HN -0.095 nan 8.280 nan 0.000 0.549 261 Q N 1.021 120.552 119.800 -0.447 0.000 2.291 261 Q HA -0.155 4.155 4.340 -0.049 0.000 0.205 261 Q C 1.972 177.787 176.000 -0.308 0.000 0.970 261 Q CA 1.349 56.986 55.803 -0.275 0.000 0.876 261 Q CB -0.270 28.266 28.738 -0.336 0.000 0.935 261 Q HN 0.757 nan 8.270 nan 0.000 0.455 262 Q N -0.036 119.546 119.800 -0.364 0.000 2.124 262 Q HA -0.136 4.175 4.340 -0.049 0.000 0.202 262 Q C 2.032 177.833 176.000 -0.330 0.000 0.977 262 Q CA 1.155 56.690 55.803 -0.446 0.000 0.850 262 Q CB 0.016 28.575 28.738 -0.299 0.000 0.901 262 Q HN 0.159 nan 8.270 nan 0.000 0.429 263 R N 0.355 120.631 120.500 -0.373 0.000 2.062 263 R HA -0.042 4.268 4.340 -0.049 0.000 0.229 263 R C 1.794 177.933 176.300 -0.269 0.000 1.128 263 R CA 1.634 57.361 56.100 -0.622 0.000 0.960 263 R CB -0.230 29.679 30.300 -0.652 0.000 0.855 263 R HN 0.317 nan 8.270 nan 0.000 0.432 264 N N -0.458 118.158 118.700 -0.141 0.000 2.069 264 N HA -0.180 4.531 4.740 -0.049 0.000 0.191 264 N C 1.499 176.983 175.510 -0.043 0.000 1.031 264 N CA 1.332 54.353 53.050 -0.049 0.000 0.852 264 N CB -0.052 38.433 38.487 -0.004 0.000 1.018 264 N HN 0.074 nan 8.380 nan 0.000 0.423 265 M N 0.750 120.294 119.600 -0.092 0.000 2.132 265 M HA -0.020 4.430 4.480 -0.049 0.000 0.263 265 M C 2.376 178.715 176.300 0.066 0.000 1.065 265 M CA 0.971 56.239 55.300 -0.052 0.000 1.122 265 M CB -1.328 31.177 32.600 -0.159 0.000 1.365 265 M HN 0.180 nan 8.290 nan 0.000 0.411 266 A N 0.459 123.379 122.820 0.167 0.000 1.902 266 A HA -0.129 4.161 4.320 -0.049 0.000 0.217 266 A C 2.292 180.104 177.584 0.380 0.000 1.181 266 A CA 1.379 53.722 52.037 0.510 0.000 0.623 266 A CB -0.856 18.636 19.000 0.820 0.000 0.818 266 A HN 0.448 nan 8.150 nan 0.000 0.443 267 I N -0.304 120.449 120.570 0.304 0.000 2.179 267 I HA -0.294 3.846 4.170 -0.049 0.000 0.242 267 I C 2.998 179.107 176.117 -0.014 0.000 1.088 267 I CA 1.045 62.437 61.300 0.153 0.000 1.357 267 I CB -0.355 37.755 38.000 0.183 0.000 1.051 267 I HN 0.371 nan 8.210 nan 0.000 0.409 268 A N 1.157 123.977 122.820 -0.001 0.000 1.883 268 A HA -0.200 4.090 4.320 -0.049 0.000 0.217 268 A C 2.288 179.825 177.584 -0.079 0.000 1.186 268 A CA 1.658 53.672 52.037 -0.038 0.000 0.624 268 A CB -0.876 18.100 19.000 -0.039 0.000 0.822 268 A HN 0.386 nan 8.150 nan 0.000 0.444 269 I N -0.929 119.568 120.570 -0.122 0.000 2.142 269 I HA -0.298 3.842 4.170 -0.049 0.000 0.240 269 I C 2.794 178.769 176.117 -0.236 0.000 1.078 269 I CA 1.909 63.050 61.300 -0.264 0.000 1.343 269 I CB -0.434 37.196 38.000 -0.617 0.000 1.046 269 I HN 0.417 nan 8.210 nan 0.000 0.405 270 Q N 0.965 120.626 119.800 -0.232 0.000 2.096 270 Q HA -0.186 4.124 4.340 -0.049 0.000 0.204 270 Q C 2.098 178.013 176.000 -0.143 0.000 0.982 270 Q CA 2.595 58.254 55.803 -0.241 0.000 0.850 270 Q CB -0.534 27.697 28.738 -0.844 0.000 0.901 270 Q HN 0.407 nan 8.270 nan 0.000 0.422 271 T N 0.323 114.803 114.554 -0.122 0.000 2.684 271 T HA -0.159 4.162 4.350 -0.049 0.000 0.267 271 T C 1.721 176.446 174.700 0.041 0.000 1.036 271 T CA 1.635 63.725 62.100 -0.016 0.000 1.148 271 T CB -0.720 68.148 68.868 0.000 0.000 0.863 271 T HN 0.494 nan 8.240 nan 0.000 0.436 272 A N 1.608 124.435 122.820 0.012 0.000 1.933 272 A HA -0.139 4.151 4.320 -0.049 0.000 0.218 272 A C 2.253 179.907 177.584 0.117 0.000 1.175 272 A CA 1.622 53.697 52.037 0.063 0.000 0.628 272 A CB -0.446 18.561 19.000 0.011 0.000 0.814 272 A HN 0.469 nan 8.150 nan 0.000 0.444 273 K N -0.504 119.927 120.400 0.052 0.000 2.057 273 K HA -0.071 4.219 4.320 -0.049 0.000 0.207 273 K C 1.863 178.513 176.600 0.085 0.000 1.049 273 K CA 1.394 57.721 56.287 0.067 0.000 0.931 273 K CB -0.357 32.170 32.500 0.045 0.000 0.714 273 K HN 0.315 nan 8.250 nan 0.000 0.440 274 V N 0.688 120.648 119.914 0.077 0.000 2.343 274 V HA -0.269 3.822 4.120 -0.049 0.000 0.247 274 V C 2.028 178.168 176.094 0.076 0.000 1.051 274 V CA 1.658 64.002 62.300 0.073 0.000 1.036 274 V CB -0.553 31.315 31.823 0.074 0.000 0.654 274 V HN 0.277 nan 8.190 nan 0.000 0.451 275 Y N 1.515 121.834 120.300 0.031 0.000 2.097 275 Y HA -0.282 4.239 4.550 -0.049 0.000 0.282 275 Y C 2.428 178.361 175.900 0.055 0.000 1.152 275 Y CA 1.873 59.989 58.100 0.027 0.000 1.136 275 Y CB -0.659 37.803 38.460 0.003 0.000 0.975 275 Y HN 0.149 nan 8.280 nan 0.000 0.498 276 A N 0.085 123.008 122.820 0.172 0.000 1.940 276 A HA -0.251 4.039 4.320 -0.049 0.000 0.219 276 A C 2.293 179.913 177.584 0.060 0.000 1.176 276 A CA 2.103 54.261 52.037 0.201 0.000 0.631 276 A CB -0.778 18.389 19.000 0.278 0.000 0.814 276 A HN 0.559 nan 8.150 nan 0.000 0.446 277 K N -1.059 119.356 120.400 0.024 0.000 2.001 277 K HA -0.130 4.161 4.320 -0.049 0.000 0.208 277 K C 2.160 178.736 176.600 -0.040 0.000 1.048 277 K CA 1.259 57.549 56.287 0.004 0.000 0.932 277 K CB -0.141 32.370 32.500 0.018 0.000 0.715 277 K HN 0.355 nan 8.250 nan 0.000 0.437 278 Q N -0.206 119.542 119.800 -0.086 0.000 2.291 278 Q HA -0.101 4.209 4.340 -0.049 0.000 0.206 278 Q C 1.539 177.443 176.000 -0.159 0.000 0.976 278 Q CA 1.739 57.475 55.803 -0.111 0.000 0.875 278 Q CB 0.058 28.722 28.738 -0.124 0.000 0.927 278 Q HN 0.525 nan 8.270 nan 0.000 0.450 279 T N -3.904 110.515 114.554 -0.224 0.000 3.085 279 T HA 0.229 4.550 4.350 -0.049 0.000 0.264 279 T C -0.126 174.562 174.700 -0.019 0.000 1.019 279 T CA -0.085 61.901 62.100 -0.190 0.000 0.910 279 T CB 0.361 68.993 68.868 -0.393 0.000 1.059 279 T HN 0.033 nan 8.240 nan 0.000 0.542 280 E N 0.438 120.642 120.200 0.008 0.000 2.389 280 E HA -0.143 4.178 4.350 -0.049 0.000 0.243 280 E C -0.688 175.996 176.600 0.139 0.000 1.154 280 E CA 0.679 57.109 56.400 0.049 0.000 0.723 280 E CB -1.869 27.849 29.700 0.030 0.000 1.261 280 E HN 0.814 nan 8.360 nan 0.000 0.390 281 W N 0.707 121.976 121.300 -0.052 0.000 2.606 281 W HA 0.481 5.112 4.660 -0.049 0.000 0.332 281 W C -2.569 173.950 176.519 0.001 0.000 1.052 281 W CA -2.485 54.851 57.345 -0.015 0.000 1.223 281 W CB 1.361 30.830 29.460 0.016 0.000 1.383 281 W HN -0.125 nan 8.180 nan 0.000 0.524 282 P HA 0.156 nan 4.420 nan 0.000 0.271 282 P C -1.183 175.908 177.300 -0.349 0.000 1.220 282 P CA -0.082 62.708 63.100 -0.516 0.000 0.768 282 P CB 0.930 32.268 31.700 -0.603 0.000 0.848 283 L N 3.683 124.839 121.223 -0.112 0.000 2.491 283 L HA 0.428 4.739 4.340 -0.049 0.000 0.267 283 L C -0.147 176.710 176.870 -0.022 0.000 0.971 283 L CA -0.097 54.740 54.840 -0.006 0.000 0.857 283 L CB 1.383 43.499 42.059 0.094 0.000 1.226 283 L HN 0.442 nan 8.230 nan 0.000 0.408 284 T N 1.546 116.082 114.554 -0.029 0.000 2.927 284 T HA 0.568 4.889 4.350 -0.049 0.000 0.281 284 T C -2.139 172.547 174.700 -0.023 0.000 0.998 284 T CA -1.844 60.238 62.100 -0.030 0.000 1.019 284 T CB 1.546 70.391 68.868 -0.039 0.000 1.061 284 T HN 0.402 nan 8.240 nan 0.000 0.518 285 P HA -0.035 nan 4.420 nan 0.000 0.220 285 P C 1.411 178.687 177.300 -0.040 0.000 1.148 285 P CA 0.781 63.862 63.100 -0.032 0.000 0.803 285 P CB 0.080 31.766 31.700 -0.023 0.000 0.782 286 Q N -0.572 119.209 119.800 -0.032 0.000 2.079 286 Q HA -0.130 4.181 4.340 -0.049 0.000 0.200 286 Q C 1.838 177.824 176.000 -0.023 0.000 0.974 286 Q CA 1.652 57.437 55.803 -0.030 0.000 0.840 286 Q CB -1.288 27.435 28.738 -0.025 0.000 0.898 286 Q HN 0.412 nan 8.270 nan 0.000 0.430 287 N N -0.110 118.583 118.700 -0.012 0.000 2.069 287 N HA -0.151 4.559 4.740 -0.049 0.000 0.191 287 N C 1.687 177.196 175.510 -0.003 0.000 1.031 287 N CA 1.270 54.325 53.050 0.008 0.000 0.852 287 N CB -0.215 38.290 38.487 0.030 0.000 1.018 287 N HN 0.159 nan 8.380 nan 0.000 0.423 288 I N 0.914 121.470 120.570 -0.024 0.000 2.163 288 I HA -0.280 3.861 4.170 -0.049 0.000 0.243 288 I C 2.685 178.766 176.117 -0.061 0.000 1.085 288 I CA 1.053 62.322 61.300 -0.051 0.000 1.347 288 I CB -0.257 37.688 38.000 -0.093 0.000 1.044 288 I HN 0.171 nan 8.210 nan 0.000 0.408 289 R N 0.729 121.187 120.500 -0.070 0.000 2.081 289 R HA -0.235 4.075 4.340 -0.049 0.000 0.235 289 R C 2.357 178.619 176.300 -0.064 0.000 1.131 289 R CA 1.730 57.779 56.100 -0.085 0.000 0.960 289 R CB -0.224 30.024 30.300 -0.086 0.000 0.856 289 R HN 0.426 nan 8.270 nan 0.000 0.436 290 Q N -0.629 119.146 119.800 -0.042 0.000 2.046 290 Q HA -0.110 4.201 4.340 -0.049 0.000 0.200 290 Q C 1.921 177.896 176.000 -0.041 0.000 0.975 290 Q CA 1.785 57.570 55.803 -0.030 0.000 0.836 290 Q CB -0.266 28.468 28.738 -0.006 0.000 0.896 290 Q HN 0.509 nan 8.270 nan 0.000 0.428 291 G N 1.081 109.870 108.800 -0.019 0.000 2.418 291 G HA2 -0.241 3.690 3.960 -0.049 0.000 0.217 291 G HA3 -0.241 3.690 3.960 -0.049 0.000 0.217 291 G C 1.411 176.251 174.900 -0.101 0.000 1.158 291 G CA 0.749 45.843 45.100 -0.009 0.000 0.771 291 G HN 0.310 nan 8.290 nan 0.000 0.545 292 L N 0.665 121.845 121.223 -0.072 0.000 2.083 292 L HA -0.032 4.279 4.340 -0.049 0.000 0.209 292 L C 3.369 180.162 176.870 -0.128 0.000 1.083 292 L CA 0.936 55.736 54.840 -0.068 0.000 0.752 292 L CB -0.319 41.747 42.059 0.012 0.000 0.899 292 L HN 0.299 nan 8.230 nan 0.000 0.433 293 A N -0.199 122.549 122.820 -0.119 0.000 2.019 293 A HA -0.087 4.203 4.320 -0.049 0.000 0.219 293 A C 2.252 179.719 177.584 -0.194 0.000 1.164 293 A CA 1.652 53.619 52.037 -0.117 0.000 0.644 293 A CB -0.486 18.476 19.000 -0.064 0.000 0.805 293 A HN 0.401 nan 8.150 nan 0.000 0.449 294 A N -0.959 121.685 122.820 -0.295 0.000 2.308 294 A HA 0.349 4.640 4.320 -0.049 0.000 0.217 294 A C 1.226 178.334 177.584 -0.793 0.000 1.216 294 A CA 0.389 52.176 52.037 -0.415 0.000 0.864 294 A CB -0.225 18.516 19.000 -0.432 0.000 0.902 294 A HN 0.223 nan 8.150 nan 0.000 0.499 295 S N 2.099 117.409 115.700 -0.650 0.000 3.864 295 S HA 0.080 4.520 4.470 -0.049 0.000 0.202 295 S C -0.090 174.380 174.600 -0.216 0.000 1.402 295 S CA -0.271 57.664 58.200 -0.441 0.000 1.072 295 S CB -0.871 62.192 63.200 -0.228 0.000 1.383 295 S HN 0.543 nan 8.310 nan 0.000 0.458 296 H N 0.765 119.835 119.070 0.001 0.000 2.764 296 H HA 0.093 4.620 4.556 -0.050 0.000 0.341 296 H C -0.411 175.161 175.328 0.406 0.000 1.072 296 H CA 0.196 56.345 56.048 0.169 0.000 1.444 296 H CB 0.583 30.424 29.762 0.131 0.000 1.458 296 H HN 0.582 nan 8.280 nan 0.000 0.572 297 W N 6.123 127.529 121.300 0.178 0.000 2.740 297 W HA 0.148 4.780 4.660 -0.046 0.000 0.316 297 W C -2.711 173.886 176.519 0.130 0.000 1.020 297 W CA -1.974 55.461 57.345 0.149 0.000 1.278 297 W CB 1.971 31.502 29.460 0.119 0.000 1.224 297 W HN 0.462 nan 8.180 nan 0.000 0.393 298 P HA 0.028 nan 4.420 nan 0.000 0.268 298 P C 0.414 177.603 177.300 -0.184 0.000 1.208 298 P CA 1.327 64.380 63.100 -0.079 0.000 0.777 298 P CB 1.353 32.988 31.700 -0.109 0.000 0.875 299 A N 0.532 123.295 122.820 -0.095 0.000 2.861 299 A HA -0.220 4.070 4.320 -0.049 0.000 0.261 299 A C 0.361 177.926 177.584 -0.032 0.000 1.351 299 A CA 1.112 53.089 52.037 -0.099 0.000 0.904 299 A CB -2.266 16.621 19.000 -0.189 0.000 1.076 299 A HN 0.549 nan 8.150 nan 0.000 0.729 300 R N -0.619 119.918 120.500 0.061 0.000 2.312 300 R HA 0.645 4.956 4.340 -0.049 0.000 0.310 300 R C 0.544 176.984 176.300 0.233 0.000 1.064 300 R CA -0.478 55.725 56.100 0.171 0.000 0.983 300 R CB -0.038 30.427 30.300 0.275 0.000 1.139 300 R HN 0.759 nan 8.270 nan 0.000 0.536 301 L N 1.634 122.997 121.223 0.234 0.000 3.879 301 L HA -0.291 4.020 4.340 -0.049 0.000 0.481 301 L C -0.169 176.976 176.870 0.458 0.000 1.232 301 L CA 0.843 55.871 54.840 0.313 0.000 0.736 301 L CB -0.650 41.560 42.059 0.252 0.000 1.511 301 L HN 0.624 nan 8.230 nan 0.000 0.830 302 E N 1.885 122.248 120.200 0.272 0.000 2.134 302 E HA 0.238 4.559 4.350 -0.049 0.000 0.278 302 E C 0.073 176.630 176.600 -0.071 0.000 0.959 302 E CA -0.848 55.640 56.400 0.146 0.000 0.783 302 E CB 1.101 30.837 29.700 0.059 0.000 1.095 302 E HN 0.180 nan 8.360 nan 0.000 0.399 303 K N 6.366 126.480 120.400 -0.477 0.000 2.316 303 K HA 0.131 4.422 4.320 -0.049 0.000 0.289 303 K C 0.569 176.955 176.600 -0.356 0.000 1.070 303 K CA -0.172 55.761 56.287 -0.590 0.000 0.928 303 K CB 0.296 32.043 32.500 -1.255 0.000 1.039 303 K HN 0.704 nan 8.250 nan 0.000 0.480 304 I N 0.177 120.627 120.570 -0.200 0.000 4.082 304 I HA 0.234 4.374 4.170 -0.049 0.000 0.337 304 I C -0.031 176.024 176.117 -0.104 0.000 1.352 304 I CA -0.554 60.664 61.300 -0.136 0.000 1.097 304 I CB 0.872 38.815 38.000 -0.095 0.000 1.048 304 I HN 0.303 nan 8.210 nan 0.000 0.393 305 S N 0.052 115.687 115.700 -0.109 0.000 2.543 305 S HA 0.327 4.767 4.470 -0.049 0.000 0.273 305 S C -0.415 174.143 174.600 -0.069 0.000 1.152 305 S CA -0.571 57.588 58.200 -0.068 0.000 0.910 305 S CB 1.761 64.941 63.200 -0.034 0.000 1.105 305 S HN 0.203 nan 8.310 nan 0.000 0.465 306 D N 1.935 122.304 120.400 -0.051 0.000 2.338 306 D HA 0.158 4.769 4.640 -0.049 0.000 0.224 306 D C -0.133 176.164 176.300 -0.004 0.000 0.967 306 D CA 0.968 54.948 54.000 -0.033 0.000 0.896 306 D CB 0.545 41.326 40.800 -0.032 0.000 1.028 306 D HN 0.604 nan 8.370 nan 0.000 0.493 307 T N 3.342 117.894 114.554 -0.004 0.000 3.008 307 T HA 0.335 4.656 4.350 -0.049 0.000 0.328 307 T C -2.244 172.459 174.700 0.005 0.000 1.020 307 T CA -1.167 60.937 62.100 0.006 0.000 1.043 307 T CB 2.455 71.328 68.868 0.008 0.000 1.010 307 T HN -0.040 nan 8.240 nan 0.000 0.466 308 P HA 0.318 nan 4.420 nan 0.000 0.274 308 P C -0.434 176.873 177.300 0.011 0.000 1.246 308 P CA -0.777 62.330 63.100 0.013 0.000 0.795 308 P CB 1.288 32.996 31.700 0.014 0.000 1.006 309 L N 1.951 123.189 121.223 0.024 0.000 2.385 309 L HA 0.298 4.608 4.340 -0.049 0.000 0.281 309 L C -0.269 176.617 176.870 0.026 0.000 1.106 309 L CA -0.218 54.644 54.840 0.037 0.000 0.856 309 L CB -0.337 41.783 42.059 0.101 0.000 1.186 309 L HN 0.250 nan 8.230 nan 0.000 0.453 310 I N 5.242 125.814 120.570 0.002 0.000 2.466 310 I HA 0.398 4.539 4.170 -0.049 0.000 0.289 310 I C -0.742 175.367 176.117 -0.014 0.000 1.026 310 I CA -0.666 60.633 61.300 -0.002 0.000 1.078 310 I CB 2.080 40.075 38.000 -0.010 0.000 1.249 310 I HN 0.174 nan 8.210 nan 0.000 0.429 311 V N 6.534 126.468 119.914 0.033 0.000 2.680 311 V HA 0.563 4.653 4.120 -0.049 0.000 0.309 311 V C -0.139 175.976 176.094 0.034 0.000 1.052 311 V CA -0.648 61.690 62.300 0.063 0.000 0.908 311 V CB 2.257 34.223 31.823 0.238 0.000 1.001 311 V HN 0.575 nan 8.190 nan 0.000 0.431 312 I N 0.482 121.062 120.570 0.017 0.000 2.603 312 I HA 0.931 5.071 4.170 -0.049 0.000 0.300 312 I C -0.990 175.140 176.117 0.021 0.000 1.017 312 I CA -0.469 60.818 61.300 -0.023 0.000 1.098 312 I CB 2.167 40.111 38.000 -0.093 0.000 1.279 312 I HN 0.589 nan 8.210 nan 0.000 0.437 313 D N 2.188 122.591 120.400 0.004 0.000 2.599 313 D HA 0.545 5.156 4.640 -0.049 0.000 0.252 313 D C -0.015 176.282 176.300 -0.005 0.000 1.232 313 D CA -0.497 53.526 54.000 0.037 0.000 0.819 313 D CB 2.390 43.246 40.800 0.094 0.000 1.401 313 D HN 0.799 nan 8.370 nan 0.000 0.429 314 G N 0.085 108.889 108.800 0.006 0.000 3.605 314 G HA2 0.492 4.423 3.960 -0.049 0.000 0.277 314 G HA3 0.492 4.423 3.960 -0.049 0.000 0.277 314 G C 0.087 175.044 174.900 0.095 0.000 1.093 314 G CA 0.107 45.200 45.100 -0.012 0.000 0.821 314 G HN 0.548 nan 8.290 nan 0.000 0.532 315 A N 0.941 123.809 122.820 0.080 0.000 2.404 315 A HA 0.545 4.836 4.320 -0.049 0.000 0.273 315 A C 0.604 178.272 177.584 0.140 0.000 1.144 315 A CA 0.174 52.252 52.037 0.069 0.000 0.806 315 A CB -0.081 18.933 19.000 0.022 0.000 1.080 315 A HN 0.804 nan 8.150 nan 0.000 0.509 316 H N 0.144 119.191 119.070 -0.038 0.000 3.854 316 H HA 0.205 4.730 4.556 -0.051 0.000 0.264 316 H C -0.141 175.171 175.328 -0.026 0.000 1.170 316 H CA 0.048 56.083 56.048 -0.021 0.000 1.167 316 H CB -0.292 29.456 29.762 -0.024 0.000 1.558 316 H HN 0.609 nan 8.280 nan 0.000 0.751 317 N N 1.023 119.432 118.700 -0.486 0.000 2.443 317 N HA 0.263 4.973 4.740 -0.049 0.000 0.293 317 N C -1.909 173.500 175.510 -0.168 0.000 1.159 317 N CA -2.416 50.433 53.050 -0.335 0.000 0.904 317 N CB 1.251 39.505 38.487 -0.389 0.000 1.214 317 N HN -0.189 nan 8.380 nan 0.000 0.513 318 P HA -0.224 nan 4.420 nan 0.000 0.217 318 P C 0.344 177.604 177.300 -0.065 0.000 1.148 318 P CA 1.462 64.523 63.100 -0.065 0.000 0.828 318 P CB 0.239 31.909 31.700 -0.049 0.000 0.783 319 D N -0.036 120.311 120.400 -0.089 0.000 2.097 319 D HA -0.095 4.516 4.640 -0.049 0.000 0.197 319 D C 2.398 178.632 176.300 -0.111 0.000 0.984 319 D CA 1.689 55.639 54.000 -0.085 0.000 0.826 319 D CB -0.928 39.818 40.800 -0.091 0.000 0.973 319 D HN 0.054 nan 8.370 nan 0.000 0.460 320 G N 0.538 109.250 108.800 -0.147 0.000 2.422 320 G HA2 -0.180 3.750 3.960 -0.049 0.000 0.218 320 G HA3 -0.180 3.750 3.960 -0.049 0.000 0.218 320 G C 1.577 176.425 174.900 -0.087 0.000 1.146 320 G CA 0.449 45.446 45.100 -0.173 0.000 0.769 320 G HN 0.259 nan 8.290 nan 0.000 0.547 321 I N 1.565 122.108 120.570 -0.044 0.000 2.226 321 I HA -0.117 4.024 4.170 -0.049 0.000 0.245 321 I C 2.345 178.489 176.117 0.045 0.000 1.100 321 I CA 0.871 62.184 61.300 0.023 0.000 1.374 321 I CB -0.905 37.112 38.000 0.028 0.000 1.057 321 I HN 0.137 nan 8.210 nan 0.000 0.413 322 N N 1.054 119.760 118.700 0.011 0.000 2.120 322 N HA -0.120 4.591 4.740 -0.049 0.000 0.188 322 N C 1.942 177.482 175.510 0.050 0.000 1.024 322 N CA 1.627 54.691 53.050 0.024 0.000 0.852 322 N CB -0.397 38.091 38.487 0.001 0.000 1.003 322 N HN 0.408 nan 8.380 nan 0.000 0.424 323 G N 1.251 110.061 108.800 0.016 0.000 2.408 323 G HA2 -0.167 3.763 3.960 -0.049 0.000 0.217 323 G HA3 -0.167 3.763 3.960 -0.049 0.000 0.217 323 G C 1.613 176.627 174.900 0.190 0.000 1.150 323 G CA 0.313 45.458 45.100 0.075 0.000 0.776 323 G HN 0.225 nan 8.290 nan 0.000 0.542 324 L N 0.946 122.252 121.223 0.138 0.000 2.017 324 L HA 0.060 4.371 4.340 -0.049 0.000 0.208 324 L C 2.675 179.703 176.870 0.263 0.000 1.073 324 L CA 1.409 56.371 54.840 0.204 0.000 0.745 324 L CB -0.519 41.629 42.059 0.150 0.000 0.894 324 L HN 0.276 nan 8.230 nan 0.000 0.432 325 I N -0.941 119.792 120.570 0.271 0.000 2.179 325 I HA -0.318 3.823 4.170 -0.049 0.000 0.242 325 I C 2.242 178.510 176.117 0.252 0.000 1.088 325 I CA 1.763 63.277 61.300 0.357 0.000 1.357 325 I CB -0.996 37.105 38.000 0.167 0.000 1.051 325 I HN 0.278 nan 8.210 nan 0.000 0.409 326 T N 1.004 115.654 114.554 0.160 0.000 2.665 326 T HA -0.229 4.092 4.350 -0.049 0.000 0.268 326 T C 2.071 176.848 174.700 0.129 0.000 1.035 326 T CA 1.621 63.791 62.100 0.117 0.000 1.151 326 T CB -0.446 68.480 68.868 0.097 0.000 0.862 326 T HN 0.506 nan 8.240 nan 0.000 0.438 327 A N 1.484 124.398 122.820 0.157 0.000 1.845 327 A HA -0.004 4.287 4.320 -0.049 0.000 0.215 327 A C 2.361 180.021 177.584 0.127 0.000 1.195 327 A CA 1.309 53.408 52.037 0.103 0.000 0.616 327 A CB -0.998 18.077 19.000 0.125 0.000 0.832 327 A HN 0.470 nan 8.150 nan 0.000 0.443 328 L N -1.157 120.217 121.223 0.253 0.000 2.081 328 L HA -0.244 4.067 4.340 -0.049 0.000 0.212 328 L C 2.581 179.698 176.870 0.411 0.000 1.080 328 L CA 1.775 56.849 54.840 0.390 0.000 0.754 328 L CB -0.490 41.814 42.059 0.409 0.000 0.893 328 L HN 0.249 nan 8.230 nan 0.000 0.433 329 K N 0.033 120.631 120.400 0.329 0.000 2.097 329 K HA -0.183 4.108 4.320 -0.049 0.000 0.206 329 K C 2.129 178.811 176.600 0.136 0.000 1.049 329 K CA 1.339 57.762 56.287 0.226 0.000 0.933 329 K CB -0.165 32.411 32.500 0.127 0.000 0.717 329 K HN 0.343 nan 8.250 nan 0.000 0.442 330 Q N -0.705 119.140 119.800 0.076 0.000 2.269 330 Q HA 0.099 4.410 4.340 -0.049 0.000 0.201 330 Q C 1.687 177.647 176.000 -0.066 0.000 0.946 330 Q CA 0.581 56.384 55.803 0.001 0.000 0.877 330 Q CB 0.227 28.945 28.738 -0.033 0.000 0.963 330 Q HN 0.207 nan 8.270 nan 0.000 0.472 331 L N -0.995 120.159 121.223 -0.116 0.000 2.307 331 L HA 0.099 4.410 4.340 -0.049 0.000 0.211 331 L C -0.074 176.497 176.870 -0.498 0.000 1.099 331 L CA 0.379 54.988 54.840 -0.385 0.000 0.816 331 L CB 0.369 42.069 42.059 -0.600 0.000 0.952 331 L HN 0.025 nan 8.230 nan 0.000 0.455 332 F N -1.320 118.675 119.950 0.075 0.000 2.540 332 F HA 0.275 4.774 4.527 -0.048 0.000 0.317 332 F C 0.466 176.317 175.800 0.085 0.000 1.104 332 F CA -0.785 57.268 58.000 0.088 0.000 0.913 332 F CB 1.807 40.870 39.000 0.105 0.000 1.170 332 F HN -0.287 nan 8.300 nan 0.000 0.450 333 S N 2.145 118.002 115.700 0.261 0.000 2.558 333 S HA 0.405 4.846 4.470 -0.049 0.000 0.238 333 S C -0.785 173.909 174.600 0.156 0.000 1.183 333 S CA -0.539 57.762 58.200 0.169 0.000 1.185 333 S CB -0.227 63.036 63.200 0.105 0.000 1.003 333 S HN 0.738 nan 8.310 nan 0.000 0.478 334 Q N -0.643 119.269 119.800 0.186 0.000 2.630 334 Q HA 0.620 4.930 4.340 -0.049 0.000 0.295 334 Q C -3.454 172.604 176.000 0.096 0.000 0.944 334 Q CA -2.115 53.764 55.803 0.127 0.000 0.766 334 Q CB 0.062 28.878 28.738 0.129 0.000 1.471 334 Q HN 0.118 nan 8.270 nan 0.000 0.416 335 P HA 0.319 nan 4.420 nan 0.000 0.276 335 P C -0.831 176.448 177.300 -0.035 0.000 1.230 335 P CA -0.113 63.010 63.100 0.038 0.000 0.776 335 P CB 0.436 32.156 31.700 0.032 0.000 0.888 336 I N -1.789 118.741 120.570 -0.065 0.000 3.042 336 I HA 0.660 4.800 4.170 -0.049 0.000 0.310 336 I C -0.754 175.278 176.117 -0.143 0.000 1.117 336 I CA -0.754 60.417 61.300 -0.216 0.000 1.003 336 I CB 2.512 40.203 38.000 -0.516 0.000 1.228 336 I HN 0.033 nan 8.210 nan 0.000 0.443 337 T N 2.611 117.074 114.554 -0.152 0.000 2.859 337 T HA 0.628 4.948 4.350 -0.049 0.000 0.281 337 T C -0.615 174.017 174.700 -0.114 0.000 1.005 337 T CA -0.418 61.645 62.100 -0.061 0.000 1.025 337 T CB 1.885 70.797 68.868 0.074 0.000 0.977 337 T HN 0.418 nan 8.240 nan 0.000 0.458 338 V N 4.316 124.188 119.914 -0.069 0.000 2.531 338 V HA 0.505 4.595 4.120 -0.049 0.000 0.301 338 V C -0.479 175.672 176.094 0.095 0.000 1.034 338 V CA -0.771 61.486 62.300 -0.072 0.000 0.865 338 V CB 1.692 33.409 31.823 -0.176 0.000 0.995 338 V HN 0.779 nan 8.190 nan 0.000 0.424 339 I N 4.336 124.976 120.570 0.115 0.000 2.330 339 I HA 0.709 4.850 4.170 -0.049 0.000 0.289 339 I C 0.301 176.488 176.117 0.117 0.000 1.001 339 I CA -0.329 61.079 61.300 0.181 0.000 1.193 339 I CB 1.628 39.724 38.000 0.159 0.000 1.345 339 I HN 0.691 nan 8.210 nan 0.000 0.461 340 A N 4.321 127.220 122.820 0.133 0.000 2.342 340 A HA 0.737 5.027 4.320 -0.049 0.000 0.323 340 A C 0.358 178.005 177.584 0.105 0.000 1.125 340 A CA -0.551 51.551 52.037 0.109 0.000 0.785 340 A CB 1.214 20.289 19.000 0.124 0.000 1.221 340 A HN 0.835 nan 8.150 nan 0.000 0.463 341 G N 1.729 110.576 108.800 0.078 0.000 4.403 341 G HA2 0.447 4.378 3.960 -0.049 0.000 0.297 341 G HA3 0.447 4.378 3.960 -0.049 0.000 0.297 341 G C 0.396 175.331 174.900 0.057 0.000 1.325 341 G CA 0.088 45.223 45.100 0.058 0.000 1.378 341 G HN 0.951 nan 8.290 nan 0.000 0.595 342 I N -2.204 118.413 120.570 0.079 0.000 3.976 342 I HA 0.332 4.472 4.170 -0.049 0.000 0.337 342 I C 1.229 177.356 176.117 0.017 0.000 1.359 342 I CA -0.249 61.117 61.300 0.109 0.000 1.098 342 I CB 0.291 38.408 38.000 0.195 0.000 1.027 342 I HN 0.054 nan 8.210 nan 0.000 0.394 343 L N 1.484 122.632 121.223 -0.126 0.000 2.784 343 L HA -0.029 4.282 4.340 -0.049 0.000 0.247 343 L C 2.268 179.005 176.870 -0.222 0.000 1.162 343 L CA 0.818 55.434 54.840 -0.373 0.000 0.881 343 L CB -0.494 41.406 42.059 -0.265 0.000 1.032 343 L HN 0.554 nan 8.230 nan 0.000 0.446 344 A N -0.360 122.415 122.820 -0.075 0.000 1.944 344 A HA 0.108 4.399 4.320 -0.049 0.000 0.209 344 A C 1.095 178.693 177.584 0.023 0.000 1.328 344 A CA 0.683 52.709 52.037 -0.019 0.000 0.693 344 A CB -0.505 18.506 19.000 0.018 0.000 0.994 344 A HN 0.353 nan 8.150 nan 0.000 0.485 345 D N -0.824 119.617 120.400 0.068 0.000 2.339 345 D HA 0.464 5.075 4.640 -0.049 0.000 0.245 345 D C 1.190 177.565 176.300 0.126 0.000 1.115 345 D CA 0.538 54.582 54.000 0.075 0.000 0.917 345 D CB 0.315 41.148 40.800 0.054 0.000 1.192 345 D HN 0.621 nan 8.370 nan 0.000 0.428 346 K N -0.521 119.935 120.400 0.094 0.000 2.103 346 K HA -0.026 4.265 4.320 -0.049 0.000 0.207 346 K C 2.284 178.954 176.600 0.118 0.000 1.048 346 K CA 2.372 58.727 56.287 0.114 0.000 0.930 346 K CB -1.726 30.811 32.500 0.062 0.000 0.716 346 K HN 0.956 nan 8.250 nan 0.000 0.444 347 D N -0.248 120.196 120.400 0.074 0.000 2.263 347 D HA -0.322 4.288 4.640 -0.049 0.000 0.193 347 D C 1.644 177.980 176.300 0.060 0.000 1.013 347 D CA 2.199 56.222 54.000 0.039 0.000 0.892 347 D CB -1.012 39.798 40.800 0.016 0.000 0.909 347 D HN 0.815 nan 8.370 nan 0.000 0.449 348 Y N 1.264 121.565 120.300 0.002 0.000 1.875 348 Y HA -0.265 4.294 4.550 0.016 0.000 0.228 348 Y C 2.926 178.834 175.900 0.012 0.000 1.151 348 Y CA 2.895 61.003 58.100 0.013 0.000 1.033 348 Y CB -1.152 37.319 38.460 0.018 0.000 0.862 348 Y HN 0.363 nan 8.280 nan 0.000 0.518 349 A N 0.721 123.043 122.820 -0.829 0.000 1.927 349 A HA -0.206 4.084 4.320 -0.049 0.000 0.220 349 A C 2.494 179.858 177.584 -0.366 0.000 1.185 349 A CA 3.268 54.807 52.037 -0.829 0.000 0.639 349 A CB -1.747 16.951 19.000 -0.504 0.000 0.820 349 A HN 1.038 nan 8.150 nan 0.000 0.451 350 A N -1.026 121.671 122.820 -0.204 0.000 1.929 350 A HA 0.021 4.312 4.320 -0.049 0.000 0.216 350 A C 2.230 179.764 177.584 -0.082 0.000 1.176 350 A CA 1.505 53.472 52.037 -0.116 0.000 0.628 350 A CB -0.466 18.490 19.000 -0.073 0.000 0.816 350 A HN 0.537 nan 8.150 nan 0.000 0.444 351 M N -0.447 119.116 119.600 -0.062 0.000 2.117 351 M HA -0.127 4.324 4.480 -0.049 0.000 0.262 351 M C 2.523 178.827 176.300 0.006 0.000 1.065 351 M CA 1.442 56.737 55.300 -0.008 0.000 1.114 351 M CB -0.495 32.125 32.600 0.033 0.000 1.361 351 M HN 0.471 nan 8.290 nan 0.000 0.408 352 A N 0.351 123.152 122.820 -0.031 0.000 1.930 352 A HA -0.222 4.069 4.320 -0.049 0.000 0.217 352 A C 1.713 179.283 177.584 -0.023 0.000 1.175 352 A CA 2.215 54.251 52.037 -0.002 0.000 0.627 352 A CB -0.930 18.050 19.000 -0.033 0.000 0.815 352 A HN 0.540 nan 8.150 nan 0.000 0.443 353 D N -0.817 119.541 120.400 -0.070 0.000 2.149 353 D HA -0.167 4.444 4.640 -0.049 0.000 0.198 353 D C 2.164 178.442 176.300 -0.037 0.000 0.990 353 D CA 1.247 55.213 54.000 -0.057 0.000 0.839 353 D CB -0.017 40.740 40.800 -0.071 0.000 0.948 353 D HN 0.318 nan 8.370 nan 0.000 0.460 354 R N -0.281 120.203 120.500 -0.028 0.000 2.115 354 R HA -0.020 4.291 4.340 -0.049 0.000 0.230 354 R C 2.428 178.721 176.300 -0.011 0.000 1.111 354 R CA 0.526 56.611 56.100 -0.025 0.000 0.976 354 R CB -0.324 29.970 30.300 -0.011 0.000 0.870 354 R HN 0.364 nan 8.270 nan 0.000 0.445 355 L N 0.179 121.437 121.223 0.058 0.000 2.007 355 L HA -0.119 4.192 4.340 -0.049 0.000 0.205 355 L C 2.727 179.675 176.870 0.130 0.000 1.073 355 L CA 1.768 56.713 54.840 0.175 0.000 0.744 355 L CB -0.846 41.339 42.059 0.210 0.000 0.898 355 L HN 0.275 nan 8.230 nan 0.000 0.435 356 T N -2.394 112.200 114.554 0.067 0.000 2.929 356 T HA -0.096 4.224 4.350 -0.049 0.000 0.271 356 T C 1.741 176.431 174.700 -0.018 0.000 1.085 356 T CA 0.940 63.059 62.100 0.031 0.000 1.125 356 T CB -0.211 68.661 68.868 0.006 0.000 0.874 356 T HN 0.303 nan 8.240 nan 0.000 0.494 357 A N 0.947 123.737 122.820 -0.050 0.000 2.016 357 A HA 0.623 4.913 4.320 -0.049 0.000 0.217 357 A C 2.553 180.047 177.584 -0.151 0.000 1.162 357 A CA 1.164 53.151 52.037 -0.083 0.000 0.662 357 A CB -0.788 18.165 19.000 -0.078 0.000 0.812 357 A HN 0.757 nan 8.150 nan 0.000 0.450 358 A N -1.850 120.811 122.820 -0.265 0.000 2.197 358 A HA 0.594 4.884 4.320 -0.049 0.000 0.210 358 A C 0.372 177.528 177.584 -0.714 0.000 1.180 358 A CA -0.049 51.655 52.037 -0.554 0.000 0.846 358 A CB 0.114 18.607 19.000 -0.845 0.000 0.884 358 A HN 0.334 nan 8.150 nan 0.000 0.487 359 F N -1.827 118.118 119.950 -0.008 0.000 2.598 359 F HA 0.410 4.907 4.527 -0.051 0.000 0.327 359 F C 1.546 177.325 175.800 -0.035 0.000 1.057 359 F CA -0.645 57.345 58.000 -0.018 0.000 0.957 359 F CB 1.810 40.799 39.000 -0.019 0.000 1.278 359 F HN -0.098 nan 8.300 nan 0.000 0.484 360 S N -0.446 115.365 115.700 0.185 0.000 2.368 360 S HA -0.041 4.400 4.470 -0.049 0.000 0.224 360 S C 0.334 174.940 174.600 0.009 0.000 1.029 360 S CA 1.135 59.374 58.200 0.066 0.000 0.988 360 S CB -0.121 63.108 63.200 0.048 0.000 0.838 360 S HN 0.625 nan 8.310 nan 0.000 0.462 361 T N 1.592 116.138 114.554 -0.014 0.000 2.937 361 T HA 0.579 4.900 4.350 -0.049 0.000 0.297 361 T C -1.095 173.495 174.700 -0.183 0.000 0.991 361 T CA -0.442 61.570 62.100 -0.147 0.000 0.990 361 T CB 2.075 70.843 68.868 -0.167 0.000 0.991 361 T HN -0.120 nan 8.240 nan 0.000 0.440 362 V N 4.074 123.835 119.914 -0.255 0.000 2.531 362 V HA 0.535 4.625 4.120 -0.049 0.000 0.301 362 V C -1.416 174.544 176.094 -0.223 0.000 1.034 362 V CA -0.913 61.303 62.300 -0.141 0.000 0.865 362 V CB 1.337 33.165 31.823 0.009 0.000 0.995 362 V HN 0.857 nan 8.190 nan 0.000 0.424 363 Y N 4.503 124.837 120.300 0.055 0.000 2.393 363 Y HA 0.692 5.208 4.550 -0.057 0.000 0.341 363 Y C -0.080 175.863 175.900 0.071 0.000 0.988 363 Y CA -0.857 57.278 58.100 0.057 0.000 1.078 363 Y CB 1.836 40.324 38.460 0.048 0.000 1.203 363 Y HN 0.391 nan 8.280 nan 0.000 0.453 364 L N 4.964 126.328 121.223 0.234 0.000 2.313 364 L HA 0.793 5.104 4.340 -0.049 0.000 0.283 364 L C -0.543 176.398 176.870 0.118 0.000 1.013 364 L CA -1.050 53.888 54.840 0.164 0.000 0.816 364 L CB 1.249 43.406 42.059 0.164 0.000 1.236 364 L HN 0.502 nan 8.230 nan 0.000 0.419 365 V N 1.199 121.169 119.914 0.092 0.000 3.160 365 V HA 0.741 4.831 4.120 -0.049 0.000 0.310 365 V C -2.687 173.428 176.094 0.036 0.000 1.181 365 V CA -2.023 60.317 62.300 0.067 0.000 1.047 365 V CB 2.010 33.899 31.823 0.110 0.000 1.068 365 V HN 0.508 nan 8.190 nan 0.000 0.441 366 P HA 0.368 nan 4.420 nan 0.000 0.279 366 P C -0.738 176.588 177.300 0.043 0.000 1.282 366 P CA -0.322 62.781 63.100 0.005 0.000 0.788 366 P CB 1.382 33.079 31.700 -0.005 0.000 1.139 367 V N 1.221 121.146 119.914 0.019 0.000 2.532 367 V HA 0.272 4.363 4.120 -0.049 0.000 0.295 367 V C -2.124 173.990 176.094 0.033 0.000 1.041 367 V CA -2.024 60.293 62.300 0.029 0.000 0.926 367 V CB 0.893 32.711 31.823 -0.008 0.000 0.992 367 V HN 0.509 nan 8.190 nan 0.000 0.457 368 P HA 0.248 nan 4.420 nan 0.000 0.265 368 P C 0.464 177.758 177.300 -0.010 0.000 1.222 368 P CA 0.965 64.105 63.100 0.067 0.000 0.767 368 P CB 0.318 32.098 31.700 0.134 0.000 0.801 369 G N 1.538 110.321 108.800 -0.027 0.000 2.452 369 G HA2 -0.152 3.779 3.960 -0.049 0.000 0.275 369 G HA3 -0.152 3.779 3.960 -0.049 0.000 0.275 369 G C 0.144 174.989 174.900 -0.092 0.000 1.131 369 G CA -0.039 45.020 45.100 -0.068 0.000 1.031 369 G HN 0.711 nan 8.290 nan 0.000 0.511 387 L N 3.388 124.689 121.223 0.130 0.000 2.455 387 L HA 0.246 4.557 4.340 -0.049 0.000 0.272 387 L C 0.118 177.051 176.870 0.105 0.000 1.174 387 L CA 0.975 55.880 54.840 0.108 0.000 0.869 387 L CB 0.032 42.133 42.059 0.070 0.000 1.130 387 L HN 0.103 nan 8.230 nan 0.000 0.474 388 K N 2.134 122.582 120.400 0.081 0.000 2.482 388 K HA 0.295 4.585 4.320 -0.049 0.000 0.257 388 K C 0.220 176.823 176.600 0.004 0.000 0.969 388 K CA -0.642 55.663 56.287 0.031 0.000 0.842 388 K CB 1.631 34.128 32.500 -0.005 0.000 1.359 388 K HN 0.340 nan 8.250 nan 0.000 0.441 389 D N -0.141 120.243 120.400 -0.027 0.000 2.234 389 D HA -0.062 4.549 4.640 -0.049 0.000 0.205 389 D C 0.297 176.572 176.300 -0.043 0.000 0.962 389 D CA 0.808 54.787 54.000 -0.035 0.000 0.855 389 D CB 0.392 41.164 40.800 -0.047 0.000 0.951 389 D HN 0.492 nan 8.370 nan 0.000 0.500 390 S N -1.071 114.587 115.700 -0.069 0.000 2.596 390 S HA 0.172 4.613 4.470 -0.049 0.000 0.270 390 S C 0.186 174.735 174.600 -0.085 0.000 1.155 390 S CA -1.166 56.980 58.200 -0.090 0.000 0.827 390 S CB 0.248 63.312 63.200 -0.226 0.000 1.130 390 S HN 0.304 nan 8.310 nan 0.000 0.467 391 W N 0.833 122.102 121.300 -0.052 0.000 2.402 391 W HA -0.068 4.552 4.660 -0.068 0.000 0.286 391 W C 0.987 177.455 176.519 -0.085 0.000 1.221 391 W CA 1.505 58.812 57.345 -0.063 0.000 1.257 391 W CB -1.428 28.007 29.460 -0.042 0.000 1.120 391 W HN 0.750 nan 8.180 nan 0.000 0.551 392 Q N 1.294 120.496 119.800 -0.996 0.000 2.096 392 Q HA -0.198 4.112 4.340 -0.049 0.000 0.204 392 Q C 2.083 177.844 176.000 -0.399 0.000 0.982 392 Q CA 2.618 57.895 55.803 -0.877 0.000 0.850 392 Q CB -0.529 27.631 28.738 -0.964 0.000 0.901 392 Q HN 0.396 nan 8.270 nan 0.000 0.422 393 E N -0.238 119.766 120.200 -0.326 0.000 2.106 393 E HA -0.127 4.194 4.350 -0.049 0.000 0.192 393 E C 1.825 178.270 176.600 -0.259 0.000 0.984 393 E CA 0.964 57.224 56.400 -0.232 0.000 0.806 393 E CB -0.097 29.496 29.700 -0.179 0.000 0.750 393 E HN 0.412 nan 8.360 nan 0.000 0.458 394 A N 0.536 123.183 122.820 -0.287 0.000 1.929 394 A HA -0.110 4.180 4.320 -0.049 0.000 0.216 394 A C 2.066 179.340 177.584 -0.516 0.000 1.176 394 A CA 0.777 52.483 52.037 -0.551 0.000 0.628 394 A CB -0.379 18.394 19.000 -0.378 0.000 0.816 394 A HN 0.256 nan 8.150 nan 0.000 0.444 395 L N -0.157 120.936 121.223 -0.217 0.000 2.027 395 L HA 0.011 4.321 4.340 -0.049 0.000 0.206 395 L C 2.622 179.419 176.870 -0.123 0.000 1.074 395 L CA 2.163 56.942 54.840 -0.102 0.000 0.745 395 L CB -0.845 41.239 42.059 0.042 0.000 0.898 395 L HN 0.311 nan 8.230 nan 0.000 0.433 396 A N -0.321 122.412 122.820 -0.145 0.000 1.908 396 A HA -0.130 4.161 4.320 -0.049 0.000 0.218 396 A C 2.461 179.980 177.584 -0.108 0.000 1.181 396 A CA 1.958 53.927 52.037 -0.112 0.000 0.627 396 A CB -1.229 17.698 19.000 -0.122 0.000 0.818 396 A HN 0.603 nan 8.150 nan 0.000 0.445 397 A N -0.839 121.874 122.820 -0.178 0.000 1.851 397 A HA -0.158 4.133 4.320 -0.049 0.000 0.216 397 A C 2.504 180.069 177.584 -0.033 0.000 1.195 397 A CA 2.335 54.292 52.037 -0.134 0.000 0.622 397 A CB -1.221 17.614 19.000 -0.276 0.000 0.831 397 A HN 0.543 nan 8.150 nan 0.000 0.444 398 S N -0.434 115.220 115.700 -0.078 0.000 2.365 398 S HA -0.132 4.309 4.470 -0.049 0.000 0.225 398 S C 1.797 176.430 174.600 0.056 0.000 1.039 398 S CA 1.639 59.900 58.200 0.103 0.000 1.033 398 S CB -0.545 62.727 63.200 0.120 0.000 0.887 398 S HN 0.458 nan 8.310 nan 0.000 0.447 399 L N 1.147 122.377 121.223 0.011 0.000 2.549 399 L HA -0.033 4.278 4.340 -0.049 0.000 0.230 399 L C 2.459 179.337 176.870 0.012 0.000 1.162 399 L CA 1.117 55.963 54.840 0.010 0.000 0.834 399 L CB -0.949 41.109 42.059 -0.003 0.000 0.947 399 L HN 0.604 nan 8.230 nan 0.000 0.452 400 N N -1.279 117.430 118.700 0.015 0.000 2.397 400 N HA -0.059 4.652 4.740 -0.049 0.000 0.190 400 N C 1.418 176.946 175.510 0.029 0.000 1.099 400 N CA 0.575 53.634 53.050 0.014 0.000 0.876 400 N CB 0.147 38.635 38.487 0.003 0.000 1.143 400 N HN 0.221 nan 8.380 nan 0.000 0.468 401 D N -0.507 119.923 120.400 0.050 0.000 2.388 401 D HA 0.130 4.741 4.640 -0.049 0.000 0.208 401 D C 0.648 176.982 176.300 0.056 0.000 1.035 401 D CA 1.054 55.089 54.000 0.058 0.000 0.875 401 D CB 0.966 41.819 40.800 0.087 0.000 0.984 401 D HN 0.456 nan 8.370 nan 0.000 0.508 402 V N -1.726 118.226 119.914 0.063 0.000 2.719 402 V HA 0.286 4.377 4.120 -0.049 0.000 0.330 402 V C -2.343 173.774 176.094 0.039 0.000 1.224 402 V CA -1.216 61.113 62.300 0.050 0.000 1.314 402 V CB 1.153 33.011 31.823 0.059 0.000 1.416 402 V HN -0.244 nan 8.190 nan 0.000 0.651 403 P HA -0.196 nan 4.420 nan 0.000 0.218 403 P C 1.192 178.504 177.300 0.021 0.000 1.146 403 P CA 2.120 65.234 63.100 0.023 0.000 0.820 403 P CB 0.106 31.818 31.700 0.020 0.000 0.778 404 D N -1.857 118.556 120.400 0.021 0.000 2.349 404 D HA -0.073 4.538 4.640 -0.049 0.000 0.224 404 D C 0.334 176.642 176.300 0.013 0.000 1.029 404 D CA 0.383 54.395 54.000 0.020 0.000 0.879 404 D CB -0.335 40.479 40.800 0.023 0.000 0.906 404 D HN 0.276 nan 8.370 nan 0.000 0.528 405 Q N 1.202 121.004 119.800 0.003 0.000 2.290 405 Q HA 0.388 4.698 4.340 -0.049 0.000 0.259 405 Q C -2.494 173.474 176.000 -0.053 0.000 0.941 405 Q CA -2.002 53.784 55.803 -0.028 0.000 0.912 405 Q CB 1.812 30.536 28.738 -0.023 0.000 1.244 405 Q HN 0.012 nan 8.270 nan 0.000 0.441 406 P HA 0.065 nan 4.420 nan 0.000 0.270 406 P C -0.935 176.270 177.300 -0.159 0.000 1.223 406 P CA -0.008 63.017 63.100 -0.126 0.000 0.785 406 P CB 0.581 32.148 31.700 -0.223 0.000 0.923 407 I N 0.836 121.352 120.570 -0.090 0.000 2.406 407 I HA 0.275 4.415 4.170 -0.049 0.000 0.290 407 I C -0.590 175.491 176.117 -0.060 0.000 0.999 407 I CA -0.469 60.794 61.300 -0.063 0.000 1.124 407 I CB 1.824 39.825 38.000 0.003 0.000 1.289 407 I HN -0.058 nan 8.210 nan 0.000 0.441 408 V N 6.928 126.788 119.914 -0.088 0.000 2.384 408 V HA 0.470 4.561 4.120 -0.049 0.000 0.287 408 V C 0.004 176.081 176.094 -0.029 0.000 1.020 408 V CA -0.499 61.771 62.300 -0.051 0.000 0.850 408 V CB 1.458 33.218 31.823 -0.104 0.000 0.987 408 V HN 0.471 nan 8.190 nan 0.000 0.436 409 I N 4.329 124.888 120.570 -0.018 0.000 2.330 409 I HA 0.514 4.655 4.170 -0.049 0.000 0.289 409 I C 0.143 176.239 176.117 -0.036 0.000 1.001 409 I CA 0.080 61.363 61.300 -0.028 0.000 1.193 409 I CB 1.728 39.679 38.000 -0.082 0.000 1.345 409 I HN 0.596 nan 8.210 nan 0.000 0.461 410 T N 3.735 118.283 114.554 -0.011 0.000 2.896 410 T HA 0.886 5.207 4.350 -0.049 0.000 0.297 410 T C -0.326 174.383 174.700 0.015 0.000 1.108 410 T CA -0.050 62.052 62.100 0.003 0.000 1.004 410 T CB 2.058 70.948 68.868 0.035 0.000 1.159 410 T HN 0.994 nan 8.240 nan 0.000 0.499 411 G N 1.440 110.253 108.800 0.022 0.000 2.368 411 G HA2 0.372 4.302 3.960 -0.049 0.000 0.269 411 G HA3 0.372 4.302 3.960 -0.049 0.000 0.269 411 G C -0.257 174.611 174.900 -0.052 0.000 1.291 411 G CA 0.049 45.174 45.100 0.041 0.000 0.903 411 G HN 1.423 nan 8.290 nan 0.000 0.483 412 S N -0.671 114.887 115.700 -0.237 0.000 2.580 412 S HA 0.278 4.718 4.470 -0.049 0.000 0.261 412 S C 1.586 175.978 174.600 -0.347 0.000 1.366 412 S CA 0.250 58.099 58.200 -0.585 0.000 0.996 412 S CB 0.629 63.587 63.200 -0.403 0.000 0.902 412 S HN 0.834 nan 8.310 nan 0.000 0.566 413 L N 0.146 121.092 121.223 -0.462 0.000 2.362 413 L HA -0.057 4.253 4.340 -0.049 0.000 0.219 413 L C 2.003 178.587 176.870 -0.477 0.000 1.134 413 L CA 0.997 55.570 54.840 -0.445 0.000 0.807 413 L CB -0.594 41.163 42.059 -0.504 0.000 0.927 413 L HN 0.753 nan 8.230 nan 0.000 0.447 414 Y N -0.942 119.200 120.300 -0.264 0.000 2.224 414 Y HA -0.295 4.225 4.550 -0.050 0.000 0.289 414 Y C 2.325 178.088 175.900 -0.228 0.000 1.146 414 Y CA 0.897 58.847 58.100 -0.250 0.000 1.182 414 Y CB -0.159 38.169 38.460 -0.219 0.000 0.983 414 Y HN 0.127 nan 8.280 nan 0.000 0.524 415 L N 0.257 121.426 121.223 -0.090 0.000 2.044 415 L HA -0.040 4.271 4.340 -0.049 0.000 0.205 415 L C 2.393 179.078 176.870 -0.310 0.000 1.075 415 L CA 1.895 56.624 54.840 -0.185 0.000 0.747 415 L CB -1.208 40.760 42.059 -0.152 0.000 0.903 415 L HN 0.103 nan 8.230 nan 0.000 0.435 416 A N -1.114 121.549 122.820 -0.261 0.000 1.883 416 A HA -0.276 4.015 4.320 -0.049 0.000 0.217 416 A C 2.551 179.974 177.584 -0.268 0.000 1.186 416 A CA 2.265 54.144 52.037 -0.265 0.000 0.624 416 A CB -1.327 17.551 19.000 -0.203 0.000 0.822 416 A HN 0.598 nan 8.150 nan 0.000 0.444 417 S N -0.286 115.267 115.700 -0.245 0.000 2.356 417 S HA -0.073 4.368 4.470 -0.049 0.000 0.223 417 S C 2.202 176.710 174.600 -0.153 0.000 1.032 417 S CA 1.782 59.864 58.200 -0.197 0.000 1.005 417 S CB -0.587 62.471 63.200 -0.237 0.000 0.867 417 S HN 0.942 nan 8.310 nan 0.000 0.449 418 A N 0.740 123.460 122.820 -0.165 0.000 1.940 418 A HA -0.010 4.280 4.320 -0.049 0.000 0.219 418 A C 2.364 179.814 177.584 -0.225 0.000 1.176 418 A CA 1.869 53.842 52.037 -0.107 0.000 0.631 418 A CB -1.020 17.953 19.000 -0.046 0.000 0.814 418 A HN 0.498 nan 8.150 nan 0.000 0.446 419 V N -0.377 119.208 119.914 -0.547 0.000 2.358 419 V HA -0.217 3.874 4.120 -0.049 0.000 0.246 419 V C 2.604 178.524 176.094 -0.290 0.000 1.047 419 V CA 2.183 64.035 62.300 -0.746 0.000 1.035 419 V CB -0.768 30.512 31.823 -0.904 0.000 0.658 419 V HN 0.626 nan 8.190 nan 0.000 0.452 420 R N -0.317 120.058 120.500 -0.209 0.000 2.073 420 R HA -0.198 4.112 4.340 -0.049 0.000 0.234 420 R C 2.463 178.739 176.300 -0.040 0.000 1.134 420 R CA 1.809 57.845 56.100 -0.108 0.000 0.952 420 R CB -0.202 30.038 30.300 -0.100 0.000 0.850 420 R HN 0.584 nan 8.270 nan 0.000 0.433 421 Q N -0.961 118.829 119.800 -0.017 0.000 2.061 421 Q HA -0.154 4.157 4.340 -0.049 0.000 0.204 421 Q C 1.991 178.027 176.000 0.061 0.000 0.984 421 Q CA 2.325 58.153 55.803 0.042 0.000 0.846 421 Q CB -0.020 28.764 28.738 0.078 0.000 0.902 421 Q HN 0.373 nan 8.270 nan 0.000 0.421 422 T N 1.011 115.614 114.554 0.082 0.000 2.737 422 T HA -0.070 4.250 4.350 -0.049 0.000 0.265 422 T C 1.781 176.551 174.700 0.117 0.000 1.038 422 T CA 0.905 63.093 62.100 0.148 0.000 1.144 422 T CB -0.099 68.967 68.868 0.330 0.000 0.866 422 T HN 0.170 nan 8.240 nan 0.000 0.434 423 L N -0.244 121.029 121.223 0.085 0.000 2.270 423 L HA 0.205 4.515 4.340 -0.049 0.000 0.210 423 L C 2.046 178.932 176.870 0.027 0.000 1.104 423 L CA 0.749 55.625 54.840 0.060 0.000 0.804 423 L CB -0.186 41.898 42.059 0.041 0.000 0.937 423 L HN 0.239 nan 8.230 nan 0.000 0.450 424 L N -1.791 119.441 121.223 0.015 0.000 2.515 424 L HA 0.332 4.643 4.340 -0.049 0.000 0.202 424 L C 1.256 178.136 176.870 0.017 0.000 1.056 424 L CA 0.147 54.991 54.840 0.007 0.000 0.847 424 L CB -0.180 41.873 42.059 -0.009 0.000 1.131 424 L HN 0.122 nan 8.230 nan 0.000 0.484 425 G N 0.000 108.816 108.800 0.027 0.000 5.446 425 G HA2 0.000 3.931 3.960 -0.049 0.000 0.244 425 G HA3 0.000 3.931 3.960 -0.049 0.000 0.244 425 G CA 0.000 45.121 45.100 0.035 0.000 0.502 425 G HN 0.000 nan 8.290 nan 0.000 0.925