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 1ydi_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHMPVFH TRTIESILEP VAQQISHLVI MHEXXXXXXX AIPDLTAPVA DATA SEQUENCE AVQAAVSNLV RVGKETVQTT EDQILKRDMP PAFIKVENAC TKLVQAAQML DATA SEQUENCE QSDPYSVPAR DYLIDGSRGI LSGTSDLLLT FDEAEVRKII RVCKGILEYL DATA SEQUENCE TVAEVVETME DLVTYTKNLG PGMTKMAKMI DERQQELTHQ EHRVMLVNSM DATA SEQUENCE NTVKELLPVL ISAMKIFVTT KNSKNQGIEE ALKNRNFTVE KMSAEINEII DATA SEQUENCE RVLQLTSWDE DAW 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 -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.231 175.328 -0.161 0.000 0.993 -4 H CA 0.000 55.949 56.048 -0.166 0.000 1.023 -4 H CB 0.000 29.645 29.762 -0.194 0.000 1.292 -3 H N 1.326 120.462 119.070 0.110 0.000 2.683 -3 H HA 0.182 4.737 4.556 -0.001 0.000 0.339 -3 H C -0.007 175.166 175.328 -0.258 0.000 1.081 -3 H CA 0.320 56.363 56.048 -0.007 0.000 1.432 -3 H CB 0.515 30.270 29.762 -0.012 0.000 1.462 -3 H HN 0.401 nan 8.280 nan 0.000 0.557 -2 H N 2.554 121.561 119.070 -0.106 0.000 2.505 -2 H HA 0.238 4.793 4.556 -0.002 0.000 0.351 -2 H C 0.243 175.364 175.328 -0.346 0.000 1.151 -2 H CA -0.237 55.731 56.048 -0.132 0.000 1.339 -2 H CB 1.223 31.040 29.762 0.091 0.000 1.483 -2 H HN 0.608 nan 8.280 nan 0.000 0.558 -1 H N 0.132 119.266 119.070 0.107 0.000 2.908 -1 H HA 0.238 4.792 4.556 -0.002 0.000 0.350 -1 H C -0.936 174.054 175.328 -0.563 0.000 1.217 -1 H CA -0.597 55.339 56.048 -0.187 0.000 1.168 -1 H CB 2.342 32.054 29.762 -0.082 0.000 1.891 -1 H HN 0.701 nan 8.280 nan 0.000 0.566 0 H N 0.677 119.220 119.070 -0.878 0.000 3.083 0 H HA 0.335 4.890 4.556 -0.002 0.000 0.339 0 H C -0.874 174.121 175.328 -0.555 0.000 1.020 0 H CA -0.707 54.825 56.048 -0.860 0.000 1.360 0 H CB 1.033 29.917 29.762 -1.462 0.000 1.811 0 H HN 0.610 nan 8.280 nan 0.000 0.493 1 M N 5.299 124.427 119.600 -0.786 0.000 2.277 1 M HA 0.619 5.097 4.480 -0.002 0.000 0.350 1 M C -2.659 173.179 176.300 -0.770 0.000 1.180 1 M CA -1.714 53.250 55.300 -0.560 0.000 1.103 1 M CB 1.376 33.779 32.600 -0.329 0.000 1.577 1 M HN 0.297 nan 8.290 nan 0.000 0.459 2 P HA 0.097 nan 4.420 nan 0.000 0.272 2 P C -0.941 175.953 177.300 -0.678 0.000 1.230 2 P CA -0.419 62.344 63.100 -0.562 0.000 0.788 2 P CB 0.553 31.812 31.700 -0.734 0.000 0.949 3 V N 3.387 123.104 119.914 -0.328 0.000 2.259 3 V HA 0.206 4.325 4.120 -0.002 0.000 0.267 3 V C 0.162 176.217 176.094 -0.065 0.000 1.051 3 V CA -0.350 61.843 62.300 -0.179 0.000 0.830 3 V CB -1.274 30.541 31.823 -0.013 0.000 1.080 3 V HN 0.356 nan 8.190 nan 0.000 0.467 4 F N 2.336 122.367 119.950 0.134 0.000 2.595 4 F HA 0.058 4.583 4.527 -0.003 0.000 0.359 4 F C 1.786 177.738 175.800 0.253 0.000 1.147 4 F CA 0.335 58.439 58.000 0.172 0.000 1.341 4 F CB 0.201 39.265 39.000 0.107 0.000 1.104 4 F HN 0.529 nan 8.300 nan 0.000 0.603 5 H N -0.012 119.273 119.070 0.358 0.000 2.387 5 H HA -0.061 4.494 4.556 -0.001 0.000 0.299 5 H C 0.782 176.257 175.328 0.245 0.000 1.099 5 H CA 1.655 57.871 56.048 0.280 0.000 1.315 5 H CB 0.065 29.942 29.762 0.191 0.000 1.380 5 H HN 0.642 nan 8.280 nan 0.000 0.513 6 T N -3.396 111.283 114.554 0.208 0.000 2.901 6 T HA 0.371 4.720 4.350 -0.002 0.000 0.293 6 T C 0.894 175.653 174.700 0.099 0.000 1.084 6 T CA -1.057 61.096 62.100 0.090 0.000 1.008 6 T CB 2.076 70.991 68.868 0.079 0.000 1.170 6 T HN 0.032 nan 8.240 nan 0.000 0.509 7 R N 0.475 121.008 120.500 0.055 0.000 2.120 7 R HA -0.024 4.315 4.340 -0.002 0.000 0.234 7 R C 2.218 178.530 176.300 0.019 0.000 1.123 7 R CA 1.535 57.659 56.100 0.041 0.000 0.975 7 R CB -1.346 28.968 30.300 0.023 0.000 0.866 7 R HN 0.795 nan 8.270 nan 0.000 0.446 8 T N 1.696 116.259 114.554 0.015 0.000 2.737 8 T HA -0.018 4.331 4.350 -0.002 0.000 0.265 8 T C 2.056 176.731 174.700 -0.041 0.000 1.038 8 T CA 1.032 63.126 62.100 -0.009 0.000 1.144 8 T CB -0.116 68.753 68.868 0.002 0.000 0.866 8 T HN 0.139 nan 8.240 nan 0.000 0.434 9 I N 0.958 121.514 120.570 -0.024 0.000 2.286 9 I HA -0.147 4.022 4.170 -0.002 0.000 0.248 9 I C 2.717 178.651 176.117 -0.306 0.000 1.115 9 I CA 1.283 62.519 61.300 -0.108 0.000 1.392 9 I CB -0.370 37.634 38.000 0.006 0.000 1.065 9 I HN 0.348 nan 8.210 nan 0.000 0.418 10 E N 1.078 121.185 120.200 -0.155 0.000 2.058 10 E HA -0.227 4.122 4.350 -0.002 0.000 0.194 10 E C 2.206 178.693 176.600 -0.189 0.000 0.997 10 E CA 1.841 58.146 56.400 -0.159 0.000 0.801 10 E CB 0.069 29.847 29.700 0.130 0.000 0.746 10 E HN 0.367 nan 8.360 nan 0.000 0.450 11 S N 0.223 115.858 115.700 -0.107 0.000 2.399 11 S HA -0.107 4.362 4.470 -0.002 0.000 0.231 11 S C 1.887 176.415 174.600 -0.120 0.000 1.022 11 S CA 1.030 59.179 58.200 -0.084 0.000 0.983 11 S CB -0.166 63.004 63.200 -0.050 0.000 0.803 11 S HN 0.300 nan 8.310 nan 0.000 0.480 12 I N 0.838 121.308 120.570 -0.167 0.000 2.277 12 I HA -0.073 4.096 4.170 -0.002 0.000 0.243 12 I C 1.791 177.784 176.117 -0.206 0.000 1.094 12 I CA 1.153 62.356 61.300 -0.162 0.000 1.393 12 I CB -0.177 37.731 38.000 -0.152 0.000 1.078 12 I HN 0.204 nan 8.210 nan 0.000 0.417 13 L N -0.169 120.826 121.223 -0.379 0.000 2.477 13 L HA 0.014 4.353 4.340 -0.002 0.000 0.220 13 L C 2.308 179.028 176.870 -0.250 0.000 1.106 13 L CA 0.258 54.855 54.840 -0.405 0.000 0.851 13 L CB -0.293 41.352 42.059 -0.690 0.000 0.994 13 L HN 0.160 nan 8.230 nan 0.000 0.462 14 E N 1.229 121.303 120.200 -0.210 0.000 2.097 14 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 14 E C -0.676 175.952 176.600 0.047 0.000 1.000 14 E CA 1.727 58.163 56.400 0.061 0.000 0.804 14 E CB -0.702 29.044 29.700 0.077 0.000 0.740 14 E HN 0.252 nan 8.360 nan 0.000 0.454 15 P HA -0.160 nan 4.420 nan 0.000 0.215 15 P C 1.384 178.686 177.300 0.004 0.000 1.157 15 P CA 1.182 64.279 63.100 -0.006 0.000 0.868 15 P CB 0.027 31.711 31.700 -0.026 0.000 0.788 16 V N 0.199 120.114 119.914 0.002 0.000 2.295 16 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 16 V C 2.493 178.611 176.094 0.041 0.000 1.049 16 V CA 2.293 64.601 62.300 0.014 0.000 1.024 16 V CB -1.773 30.054 31.823 0.007 0.000 0.648 16 V HN 0.097 nan 8.190 nan 0.000 0.447 17 A N -0.774 122.098 122.820 0.087 0.000 1.883 17 A HA -0.317 4.001 4.320 -0.002 0.000 0.217 17 A C 2.180 179.792 177.584 0.047 0.000 1.186 17 A CA 2.165 54.260 52.037 0.097 0.000 0.624 17 A CB -0.542 18.579 19.000 0.202 0.000 0.822 17 A HN 0.640 nan 8.150 nan 0.000 0.444 18 Q N -0.875 118.956 119.800 0.052 0.000 2.084 18 Q HA -0.225 4.113 4.340 -0.002 0.000 0.202 18 Q C 2.318 178.347 176.000 0.049 0.000 0.978 18 Q CA 1.695 57.523 55.803 0.041 0.000 0.844 18 Q CB -0.196 28.563 28.738 0.035 0.000 0.898 18 Q HN 0.787 nan 8.270 nan 0.000 0.426 19 Q N 0.159 119.976 119.800 0.029 0.000 2.119 19 Q HA -0.095 4.243 4.340 -0.002 0.000 0.201 19 Q C 2.046 178.076 176.000 0.051 0.000 0.972 19 Q CA 0.867 56.683 55.803 0.023 0.000 0.847 19 Q CB 0.033 28.764 28.738 -0.012 0.000 0.903 19 Q HN 0.410 nan 8.270 nan 0.000 0.433 20 I N 0.153 120.742 120.570 0.031 0.000 2.202 20 I HA -0.266 3.903 4.170 -0.002 0.000 0.242 20 I C 2.227 178.353 176.117 0.014 0.000 1.091 20 I CA 0.874 62.184 61.300 0.016 0.000 1.368 20 I CB -0.149 37.850 38.000 -0.003 0.000 1.058 20 I HN 0.088 nan 8.210 nan 0.000 0.410 21 S N -0.561 115.147 115.700 0.013 0.000 2.370 21 S HA -0.303 4.166 4.470 -0.002 0.000 0.226 21 S C 1.957 176.574 174.600 0.029 0.000 1.033 21 S CA 1.664 59.863 58.200 -0.002 0.000 1.011 21 S CB -0.525 62.667 63.200 -0.014 0.000 0.852 21 S HN 0.523 nan 8.310 nan 0.000 0.457 22 H N 0.954 120.012 119.070 -0.019 0.000 2.319 22 H HA 0.035 4.590 4.556 -0.002 0.000 0.299 22 H C 1.912 177.236 175.328 -0.005 0.000 1.092 22 H CA 1.581 57.624 56.048 -0.010 0.000 1.302 22 H CB -0.212 29.545 29.762 -0.007 0.000 1.373 22 H HN 0.243 nan 8.280 nan 0.000 0.497 23 L N -0.706 120.610 121.223 0.155 0.000 2.141 23 L HA -0.133 4.206 4.340 -0.002 0.000 0.209 23 L C 2.427 179.311 176.870 0.024 0.000 1.094 23 L CA 0.569 55.465 54.840 0.092 0.000 0.763 23 L CB -0.120 41.982 42.059 0.072 0.000 0.908 23 L HN 0.222 nan 8.230 nan 0.000 0.437 24 V N -0.070 119.844 119.914 -0.001 0.000 2.358 24 V HA -0.258 3.860 4.120 -0.002 0.000 0.246 24 V C 2.226 178.316 176.094 -0.008 0.000 1.047 24 V CA 1.374 63.665 62.300 -0.016 0.000 1.035 24 V CB -0.225 31.567 31.823 -0.053 0.000 0.658 24 V HN 0.311 nan 8.190 nan 0.000 0.452 25 I N -1.197 119.349 120.570 -0.041 0.000 2.876 25 I HA 0.004 4.173 4.170 -0.002 0.000 0.264 25 I C 1.338 177.414 176.117 -0.068 0.000 1.204 25 I CA 0.656 61.918 61.300 -0.062 0.000 1.485 25 I CB -0.617 37.324 38.000 -0.099 0.000 1.103 25 I HN 0.322 nan 8.210 nan 0.000 0.446 26 M N 0.196 119.748 119.600 -0.080 0.000 2.252 26 M HA -0.117 4.362 4.480 -0.002 0.000 0.321 26 M C 0.228 176.566 176.300 0.062 0.000 1.070 26 M CA 0.639 55.914 55.300 -0.042 0.000 1.143 26 M CB 0.164 32.755 32.600 -0.015 0.000 1.498 26 M HN 0.039 nan 8.290 nan 0.000 0.445 27 H N 2.661 121.711 119.070 -0.033 0.000 2.685 27 H HA 0.428 4.983 4.556 -0.002 0.000 0.307 27 H C -1.356 173.975 175.328 0.004 0.000 1.017 27 H CA -0.317 55.723 56.048 -0.014 0.000 1.237 27 H CB 0.586 30.337 29.762 -0.018 0.000 1.409 27 H HN 0.621 nan 8.280 nan 0.000 0.488 37 I N 3.204 123.633 120.570 -0.236 0.000 2.465 37 I HA 0.481 4.649 4.170 -0.002 0.000 0.291 37 I C -1.931 174.113 176.117 -0.122 0.000 1.014 37 I CA -2.109 59.115 61.300 -0.126 0.000 1.093 37 I CB 2.281 40.236 38.000 -0.074 0.000 1.267 37 I HN 0.529 nan 8.210 nan 0.000 0.431 38 P HA -0.008 nan 4.420 nan 0.000 0.272 38 P C -0.736 176.533 177.300 -0.053 0.000 1.254 38 P CA -0.270 62.790 63.100 -0.067 0.000 0.795 38 P CB 0.500 32.172 31.700 -0.046 0.000 1.022 39 D N 0.394 120.770 120.400 -0.041 0.000 2.363 39 D HA 0.024 4.663 4.640 -0.002 0.000 0.263 39 D C 0.601 176.887 176.300 -0.024 0.000 1.258 39 D CA 0.283 54.264 54.000 -0.031 0.000 0.907 39 D CB -0.082 40.703 40.800 -0.024 0.000 1.107 39 D HN 0.209 nan 8.370 nan 0.000 0.495 40 L N 3.217 124.428 121.223 -0.021 0.000 2.667 40 L HA 0.039 4.378 4.340 -0.002 0.000 0.232 40 L C 2.043 178.904 176.870 -0.014 0.000 1.138 40 L CA -0.138 54.692 54.840 -0.016 0.000 0.921 40 L CB 0.023 42.074 42.059 -0.013 0.000 1.180 40 L HN 0.327 nan 8.230 nan 0.000 0.487 41 T N 0.794 115.339 114.554 -0.015 0.000 2.635 41 T HA -0.272 4.077 4.350 -0.002 0.000 0.267 41 T C 2.123 176.815 174.700 -0.013 0.000 1.040 41 T CA 1.891 63.983 62.100 -0.014 0.000 1.156 41 T CB -0.050 68.811 68.868 -0.013 0.000 0.863 41 T HN 0.502 nan 8.240 nan 0.000 0.430 42 A N 2.133 124.946 122.820 -0.012 0.000 1.873 42 A HA 0.000 4.319 4.320 -0.002 0.000 0.215 42 A C 0.387 177.964 177.584 -0.011 0.000 1.186 42 A CA 1.142 53.173 52.037 -0.011 0.000 0.616 42 A CB -1.507 17.487 19.000 -0.011 0.000 0.823 42 A HN 0.423 nan 8.150 nan 0.000 0.442 43 P HA -0.069 nan 4.420 nan 0.000 0.217 43 P C 1.618 178.912 177.300 -0.010 0.000 1.150 43 P CA 1.186 64.279 63.100 -0.011 0.000 0.832 43 P CB -0.231 31.462 31.700 -0.011 0.000 0.787 44 V N 0.824 120.731 119.914 -0.011 0.000 2.358 44 V HA -0.202 3.917 4.120 -0.002 0.000 0.246 44 V C 2.750 178.838 176.094 -0.011 0.000 1.047 44 V CA 2.082 64.375 62.300 -0.011 0.000 1.035 44 V CB -1.676 30.138 31.823 -0.015 0.000 0.658 44 V HN 0.090 nan 8.190 nan 0.000 0.452 45 A N 0.032 122.845 122.820 -0.011 0.000 1.940 45 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 45 A C 2.400 179.979 177.584 -0.007 0.000 1.176 45 A CA 2.063 54.094 52.037 -0.010 0.000 0.631 45 A CB -0.669 18.326 19.000 -0.010 0.000 0.814 45 A HN 0.575 nan 8.150 nan 0.000 0.446 46 A N -0.692 122.123 122.820 -0.007 0.000 1.930 46 A HA 0.056 4.375 4.320 -0.002 0.000 0.217 46 A C 2.199 179.781 177.584 -0.003 0.000 1.175 46 A CA 1.641 53.675 52.037 -0.005 0.000 0.627 46 A CB -0.735 18.261 19.000 -0.007 0.000 0.815 46 A HN 0.361 nan 8.150 nan 0.000 0.443 47 V N -0.187 119.725 119.914 -0.003 0.000 2.358 47 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 47 V C 2.676 178.773 176.094 0.004 0.000 1.047 47 V CA 2.200 64.501 62.300 0.000 0.000 1.035 47 V CB -0.793 31.030 31.823 -0.001 0.000 0.658 47 V HN 0.744 nan 8.190 nan 0.000 0.452 48 Q N -0.123 119.677 119.800 -0.000 0.000 2.096 48 Q HA -0.253 4.085 4.340 -0.002 0.000 0.204 48 Q C 2.253 178.256 176.000 0.006 0.000 0.982 48 Q CA 2.183 57.987 55.803 0.001 0.000 0.850 48 Q CB -0.284 28.450 28.738 -0.006 0.000 0.901 48 Q HN 0.651 nan 8.270 nan 0.000 0.422 49 A N 0.392 123.214 122.820 0.003 0.000 1.930 49 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 49 A C 2.220 179.811 177.584 0.010 0.000 1.175 49 A CA 1.564 53.603 52.037 0.004 0.000 0.627 49 A CB -0.846 18.154 19.000 0.000 0.000 0.815 49 A HN 0.544 nan 8.150 nan 0.000 0.443 50 A N -0.542 122.285 122.820 0.011 0.000 1.873 50 A HA 0.012 4.331 4.320 -0.002 0.000 0.215 50 A C 2.218 179.822 177.584 0.033 0.000 1.186 50 A CA 1.728 53.775 52.037 0.018 0.000 0.616 50 A CB -0.952 18.055 19.000 0.012 0.000 0.823 50 A HN 0.374 nan 8.150 nan 0.000 0.442 51 V N -0.088 119.847 119.914 0.035 0.000 2.343 51 V HA -0.228 3.891 4.120 -0.002 0.000 0.247 51 V C 2.793 178.925 176.094 0.062 0.000 1.051 51 V CA 2.342 64.677 62.300 0.057 0.000 1.036 51 V CB -0.788 31.064 31.823 0.048 0.000 0.654 51 V HN 0.556 nan 8.190 nan 0.000 0.451 52 S N 0.204 115.926 115.700 0.036 0.000 2.382 52 S HA -0.183 4.286 4.470 -0.002 0.000 0.228 52 S C 1.908 176.521 174.600 0.022 0.000 1.027 52 S CA 1.372 59.587 58.200 0.025 0.000 0.991 52 S CB -0.429 62.777 63.200 0.011 0.000 0.823 52 S HN 0.602 nan 8.310 nan 0.000 0.469 53 N N 1.419 120.134 118.700 0.025 0.000 2.084 53 N HA -0.043 4.695 4.740 -0.002 0.000 0.190 53 N C 1.698 177.232 175.510 0.040 0.000 1.030 53 N CA 0.786 53.849 53.050 0.022 0.000 0.849 53 N CB -0.649 37.849 38.487 0.019 0.000 1.012 53 N HN 0.270 nan 8.380 nan 0.000 0.423 54 L N 1.066 122.336 121.223 0.078 0.000 2.017 54 L HA -0.085 4.254 4.340 -0.002 0.000 0.208 54 L C 2.061 179.028 176.870 0.162 0.000 1.073 54 L CA 1.307 56.241 54.840 0.156 0.000 0.745 54 L CB -0.634 41.545 42.059 0.200 0.000 0.894 54 L HN -0.105 nan 8.230 nan 0.000 0.432 55 V N 0.214 120.191 119.914 0.104 0.000 2.332 55 V HA -0.318 3.801 4.120 -0.002 0.000 0.248 55 V C 2.809 178.804 176.094 -0.165 0.000 1.055 55 V CA 2.179 64.445 62.300 -0.057 0.000 1.038 55 V CB -0.809 31.016 31.823 0.003 0.000 0.651 55 V HN 0.574 nan 8.190 nan 0.000 0.450 56 R N -0.140 120.317 120.500 -0.072 0.000 2.091 56 R HA -0.156 4.183 4.340 -0.002 0.000 0.238 56 R C 2.174 178.424 176.300 -0.084 0.000 1.136 56 R CA 1.953 58.010 56.100 -0.072 0.000 0.959 56 R CB -0.345 29.935 30.300 -0.034 0.000 0.856 56 R HN 0.394 nan 8.270 nan 0.000 0.437 57 V N 0.347 120.230 119.914 -0.053 0.000 2.427 57 V HA -0.113 4.006 4.120 -0.002 0.000 0.248 57 V C 2.395 178.447 176.094 -0.071 0.000 1.051 57 V CA 1.946 64.229 62.300 -0.028 0.000 1.048 57 V CB -0.704 31.135 31.823 0.027 0.000 0.666 57 V HN 0.679 nan 8.190 nan 0.000 0.456 58 G N -0.304 108.357 108.800 -0.232 0.000 2.418 58 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.217 58 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.217 58 G C 1.678 176.318 174.900 -0.434 0.000 1.158 58 G CA 0.773 45.520 45.100 -0.588 0.000 0.771 58 G HN 0.456 nan 8.290 nan 0.000 0.545 59 K N 0.304 120.485 120.400 -0.365 0.000 2.057 59 K HA -0.046 4.272 4.320 -0.002 0.000 0.207 59 K C 2.461 178.992 176.600 -0.114 0.000 1.049 59 K CA 1.233 57.392 56.287 -0.214 0.000 0.931 59 K CB -0.131 32.270 32.500 -0.165 0.000 0.714 59 K HN 0.392 nan 8.250 nan 0.000 0.440 60 E N -0.011 120.137 120.200 -0.087 0.000 2.085 60 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 60 E C 1.998 178.588 176.600 -0.017 0.000 0.994 60 E CA 1.552 57.927 56.400 -0.041 0.000 0.801 60 E CB -0.090 29.594 29.700 -0.027 0.000 0.743 60 E HN 0.268 nan 8.360 nan 0.000 0.453 61 T N 0.864 115.418 114.554 -0.001 0.000 2.708 61 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 61 T C 2.133 176.855 174.700 0.036 0.000 1.037 61 T CA 1.060 63.193 62.100 0.056 0.000 1.146 61 T CB -0.230 68.733 68.868 0.159 0.000 0.865 61 T HN -0.028 nan 8.240 nan 0.000 0.435 62 V N 1.686 121.598 119.914 -0.003 0.000 2.332 62 V HA -0.208 3.911 4.120 -0.002 0.000 0.248 62 V C 2.449 178.535 176.094 -0.013 0.000 1.055 62 V CA 1.729 64.022 62.300 -0.013 0.000 1.038 62 V CB -0.658 31.138 31.823 -0.045 0.000 0.651 62 V HN 0.553 nan 8.190 nan 0.000 0.450 63 Q N -0.259 119.527 119.800 -0.022 0.000 2.435 63 Q HA -0.082 4.256 4.340 -0.002 0.000 0.207 63 Q C 2.001 177.997 176.000 -0.006 0.000 0.956 63 Q CA 1.580 57.372 55.803 -0.017 0.000 0.917 63 Q CB -0.021 28.702 28.738 -0.025 0.000 0.997 63 Q HN 0.863 nan 8.270 nan 0.000 0.497 64 T N -4.786 109.769 114.554 0.003 0.000 2.955 64 T HA 0.055 4.404 4.350 -0.002 0.000 0.251 64 T C 0.983 175.693 174.700 0.017 0.000 1.002 64 T CA -0.067 62.039 62.100 0.009 0.000 0.970 64 T CB 0.244 69.118 68.868 0.009 0.000 1.091 64 T HN -0.025 nan 8.240 nan 0.000 0.495 65 T N 1.956 116.525 114.554 0.025 0.000 2.940 65 T HA 0.080 4.429 4.350 -0.002 0.000 0.309 65 T C 0.903 175.615 174.700 0.020 0.000 1.056 65 T CA 0.092 62.211 62.100 0.032 0.000 1.137 65 T CB 0.613 69.507 68.868 0.045 0.000 0.976 65 T HN 0.359 nan 8.240 nan 0.000 0.547 66 E N 1.969 122.181 120.200 0.021 0.000 2.447 66 E HA -0.002 4.347 4.350 -0.002 0.000 0.195 66 E C 0.103 176.710 176.600 0.012 0.000 1.028 66 E CA -0.097 56.311 56.400 0.014 0.000 0.876 66 E CB 0.257 29.965 29.700 0.014 0.000 0.885 66 E HN 0.593 nan 8.360 nan 0.000 0.500 67 D N 1.843 122.253 120.400 0.016 0.000 2.398 67 D HA -0.039 4.600 4.640 -0.002 0.000 0.250 67 D C 0.981 177.282 176.300 0.000 0.000 1.287 67 D CA 0.076 54.082 54.000 0.011 0.000 0.992 67 D CB 0.643 41.453 40.800 0.017 0.000 1.071 67 D HN -0.104 nan 8.370 nan 0.000 0.514 68 Q N 2.737 122.536 119.800 -0.002 0.000 2.248 68 Q HA -0.140 4.198 4.340 -0.002 0.000 0.208 68 Q C 1.904 177.896 176.000 -0.013 0.000 0.984 68 Q CA 1.028 56.827 55.803 -0.006 0.000 0.875 68 Q CB 0.108 28.843 28.738 -0.005 0.000 0.910 68 Q HN 0.693 nan 8.270 nan 0.000 0.433 69 I N -0.408 120.152 120.570 -0.016 0.000 2.333 69 I HA -0.211 3.958 4.170 -0.002 0.000 0.246 69 I C 2.117 178.208 176.117 -0.043 0.000 1.106 69 I CA 0.299 61.583 61.300 -0.025 0.000 1.411 69 I CB -0.257 37.729 38.000 -0.023 0.000 1.082 69 I HN 0.115 nan 8.210 nan 0.000 0.420 70 L N 1.435 122.629 121.223 -0.049 0.000 2.017 70 L HA -0.228 4.110 4.340 -0.002 0.000 0.208 70 L C 2.484 179.310 176.870 -0.074 0.000 1.073 70 L CA 1.930 56.715 54.840 -0.092 0.000 0.745 70 L CB -0.722 41.290 42.059 -0.079 0.000 0.894 70 L HN 0.114 nan 8.230 nan 0.000 0.432 71 K N -0.516 119.863 120.400 -0.036 0.000 2.127 71 K HA -0.295 4.024 4.320 -0.002 0.000 0.208 71 K C 2.363 178.951 176.600 -0.021 0.000 1.047 71 K CA 2.099 58.373 56.287 -0.021 0.000 0.927 71 K CB -0.139 32.354 32.500 -0.011 0.000 0.716 71 K HN 0.415 nan 8.250 nan 0.000 0.450 72 R N -0.195 120.290 120.500 -0.025 0.000 2.140 72 R HA -0.022 4.317 4.340 -0.002 0.000 0.213 72 R C 1.345 177.632 176.300 -0.023 0.000 1.059 72 R CA 1.450 57.538 56.100 -0.020 0.000 1.000 72 R CB 0.155 30.443 30.300 -0.019 0.000 0.910 72 R HN 0.137 nan 8.270 nan 0.000 0.455 73 D N 0.107 120.482 120.400 -0.042 0.000 2.333 73 D HA -0.006 4.633 4.640 -0.002 0.000 0.208 73 D C 1.685 177.956 176.300 -0.048 0.000 0.984 73 D CA 0.695 54.664 54.000 -0.051 0.000 0.873 73 D CB 0.194 40.948 40.800 -0.076 0.000 0.935 73 D HN 0.331 nan 8.370 nan 0.000 0.521 74 M N 0.564 120.142 119.600 -0.035 0.000 2.077 74 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 74 M C -0.690 175.733 176.300 0.204 0.000 1.070 74 M CA 1.621 56.950 55.300 0.048 0.000 1.125 74 M CB -1.250 31.407 32.600 0.096 0.000 1.339 74 M HN -0.102 nan 8.290 nan 0.000 0.409 75 P HA -0.139 nan 4.420 nan 0.000 0.216 75 P C -1.405 175.984 177.300 0.149 0.000 1.157 75 P CA 1.763 64.964 63.100 0.169 0.000 0.880 75 P CB -1.348 30.392 31.700 0.065 0.000 0.791 76 P HA -0.174 nan 4.420 nan 0.000 0.216 76 P C 1.418 178.740 177.300 0.037 0.000 1.150 76 P CA 2.089 65.214 63.100 0.043 0.000 0.843 76 P CB -0.632 31.074 31.700 0.011 0.000 0.787 77 A N -1.511 121.316 122.820 0.011 0.000 1.873 77 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 77 A C 1.945 179.484 177.584 -0.074 0.000 1.186 77 A CA 1.320 53.313 52.037 -0.073 0.000 0.616 77 A CB -1.731 17.159 19.000 -0.183 0.000 0.823 77 A HN 0.079 nan 8.150 nan 0.000 0.442 78 F N -0.071 119.887 119.950 0.014 0.000 2.234 78 F HA -0.114 4.411 4.527 -0.003 0.000 0.299 78 F C 2.067 177.876 175.800 0.014 0.000 1.087 78 F CA 0.705 58.717 58.000 0.021 0.000 1.340 78 F CB -0.195 38.819 39.000 0.022 0.000 1.031 78 F HN 0.108 nan 8.300 nan 0.000 0.500 79 I N 0.371 121.053 120.570 0.186 0.000 2.226 79 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 79 I C 2.217 178.375 176.117 0.068 0.000 1.100 79 I CA 1.401 62.763 61.300 0.104 0.000 1.374 79 I CB -1.218 36.826 38.000 0.073 0.000 1.057 79 I HN 0.123 nan 8.210 nan 0.000 0.413 80 K N 0.109 120.538 120.400 0.049 0.000 2.057 80 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 80 K C 2.169 178.788 176.600 0.032 0.000 1.049 80 K CA 1.058 57.363 56.287 0.030 0.000 0.931 80 K CB -0.062 32.446 32.500 0.014 0.000 0.714 80 K HN 0.127 nan 8.250 nan 0.000 0.440 81 V N 1.553 121.486 119.914 0.031 0.000 2.270 81 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 81 V C 2.047 178.170 176.094 0.048 0.000 1.043 81 V CA 1.737 64.057 62.300 0.032 0.000 1.014 81 V CB -0.360 31.477 31.823 0.024 0.000 0.645 81 V HN 0.339 nan 8.190 nan 0.000 0.447 82 E N 0.169 120.411 120.200 0.071 0.000 2.058 82 E HA -0.242 4.107 4.350 -0.002 0.000 0.194 82 E C 2.159 178.778 176.600 0.031 0.000 0.997 82 E CA 1.474 57.907 56.400 0.056 0.000 0.801 82 E CB -0.233 29.506 29.700 0.067 0.000 0.746 82 E HN 0.536 nan 8.360 nan 0.000 0.450 83 N N 0.605 119.324 118.700 0.032 0.000 2.104 83 N HA -0.154 4.585 4.740 -0.002 0.000 0.190 83 N C 1.629 177.148 175.510 0.015 0.000 1.024 83 N CA 1.360 54.423 53.050 0.021 0.000 0.853 83 N CB -0.394 38.109 38.487 0.028 0.000 1.008 83 N HN 0.148 nan 8.380 nan 0.000 0.424 84 A N 0.082 122.916 122.820 0.024 0.000 1.933 84 A HA -0.148 4.171 4.320 -0.002 0.000 0.218 84 A C 2.662 180.250 177.584 0.007 0.000 1.175 84 A CA 1.394 53.446 52.037 0.024 0.000 0.628 84 A CB -1.221 17.798 19.000 0.031 0.000 0.814 84 A HN 0.494 nan 8.150 nan 0.000 0.444 85 C N 0.191 119.494 119.300 0.005 0.000 2.413 85 C HA -0.120 4.338 4.460 -0.002 0.000 0.277 85 C C 3.224 178.193 174.990 -0.035 0.000 1.265 85 C CA 2.232 61.246 59.018 -0.006 0.000 1.752 85 C CB -1.506 26.237 27.740 0.006 0.000 1.998 85 C HN 0.767 nan 8.230 nan 0.000 0.489 86 T N -1.296 113.233 114.554 -0.042 0.000 2.881 86 T HA -0.163 4.186 4.350 -0.002 0.000 0.270 86 T C 1.683 176.285 174.700 -0.162 0.000 1.068 86 T CA 1.618 63.670 62.100 -0.080 0.000 1.131 86 T CB -0.485 68.345 68.868 -0.062 0.000 0.871 86 T HN 0.689 nan 8.240 nan 0.000 0.479 87 K N 0.812 121.118 120.400 -0.157 0.000 2.103 87 K HA 0.182 4.501 4.320 -0.002 0.000 0.204 87 K C 2.309 178.769 176.600 -0.233 0.000 1.052 87 K CA 1.013 57.120 56.287 -0.299 0.000 0.945 87 K CB -0.351 32.121 32.500 -0.046 0.000 0.722 87 K HN 0.344 nan 8.250 nan 0.000 0.443 88 L N 0.661 121.828 121.223 -0.093 0.000 2.056 88 L HA -0.167 4.172 4.340 -0.002 0.000 0.207 88 L C 2.348 179.174 176.870 -0.074 0.000 1.078 88 L CA 0.827 55.637 54.840 -0.049 0.000 0.749 88 L CB -0.581 41.466 42.059 -0.020 0.000 0.901 88 L HN -0.029 nan 8.230 nan 0.000 0.433 89 V N -0.379 119.480 119.914 -0.092 0.000 2.295 89 V HA -0.314 3.805 4.120 -0.002 0.000 0.246 89 V C 2.510 178.538 176.094 -0.109 0.000 1.049 89 V CA 1.859 64.110 62.300 -0.082 0.000 1.024 89 V CB -0.466 31.314 31.823 -0.072 0.000 0.648 89 V HN 0.415 nan 8.190 nan 0.000 0.447 90 Q N 0.252 119.930 119.800 -0.203 0.000 2.084 90 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 90 Q C 2.189 178.111 176.000 -0.131 0.000 0.978 90 Q CA 2.130 57.791 55.803 -0.237 0.000 0.844 90 Q CB -0.703 27.720 28.738 -0.524 0.000 0.898 90 Q HN 0.608 nan 8.270 nan 0.000 0.426 91 A N 0.213 122.965 122.820 -0.114 0.000 1.883 91 A HA -0.148 4.170 4.320 -0.002 0.000 0.217 91 A C 2.282 179.883 177.584 0.028 0.000 1.186 91 A CA 2.147 54.218 52.037 0.057 0.000 0.624 91 A CB -1.253 17.805 19.000 0.096 0.000 0.822 91 A HN 0.498 nan 8.150 nan 0.000 0.444 92 A N -0.854 121.962 122.820 -0.006 0.000 1.933 92 A HA -0.214 4.104 4.320 -0.002 0.000 0.218 92 A C 2.113 179.694 177.584 -0.005 0.000 1.175 92 A CA 1.690 53.723 52.037 -0.007 0.000 0.628 92 A CB -0.556 18.434 19.000 -0.016 0.000 0.814 92 A HN 0.686 nan 8.150 nan 0.000 0.444 93 Q N -1.017 118.777 119.800 -0.010 0.000 2.079 93 Q HA -0.102 4.237 4.340 -0.002 0.000 0.200 93 Q C 2.152 178.160 176.000 0.014 0.000 0.974 93 Q CA 1.685 57.486 55.803 -0.003 0.000 0.840 93 Q CB -0.273 28.457 28.738 -0.013 0.000 0.898 93 Q HN 0.729 nan 8.270 nan 0.000 0.430 94 M N 0.103 119.722 119.600 0.031 0.000 2.175 94 M HA -0.127 4.352 4.480 -0.002 0.000 0.264 94 M C 1.900 178.222 176.300 0.036 0.000 1.063 94 M CA 1.214 56.545 55.300 0.051 0.000 1.119 94 M CB -0.068 32.590 32.600 0.096 0.000 1.377 94 M HN 0.174 nan 8.290 nan 0.000 0.415 95 L N -0.353 120.884 121.223 0.023 0.000 2.376 95 L HA -0.161 4.178 4.340 -0.002 0.000 0.219 95 L C 2.399 179.262 176.870 -0.012 0.000 1.133 95 L CA 0.832 55.671 54.840 -0.001 0.000 0.816 95 L CB -0.483 41.569 42.059 -0.012 0.000 0.933 95 L HN 0.391 nan 8.230 nan 0.000 0.449 96 Q N -0.505 119.293 119.800 -0.003 0.000 2.167 96 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 96 Q C 2.355 178.357 176.000 0.003 0.000 0.970 96 Q CA 1.841 57.641 55.803 -0.004 0.000 0.855 96 Q CB 0.075 28.812 28.738 -0.001 0.000 0.911 96 Q HN 0.606 nan 8.270 nan 0.000 0.438 97 S N -0.936 114.773 115.700 0.014 0.000 2.483 97 S HA -0.001 4.467 4.470 -0.002 0.000 0.221 97 S C 0.334 174.956 174.600 0.036 0.000 1.030 97 S CA 0.140 58.354 58.200 0.024 0.000 0.925 97 S CB 0.523 63.740 63.200 0.027 0.000 0.795 97 S HN 0.124 nan 8.310 nan 0.000 0.511 98 D N 1.347 121.768 120.400 0.035 0.000 2.330 98 D HA 0.429 5.067 4.640 -0.002 0.000 0.249 98 D C -2.655 173.654 176.300 0.015 0.000 1.306 98 D CA -2.068 51.969 54.000 0.061 0.000 0.956 98 D CB 1.743 42.593 40.800 0.083 0.000 1.261 98 D HN -0.097 nan 8.370 nan 0.000 0.544 99 P HA -0.046 nan 4.420 nan 0.000 0.228 99 P C 0.327 177.415 177.300 -0.353 0.000 1.151 99 P CA 0.896 63.845 63.100 -0.251 0.000 0.770 99 P CB -0.040 31.409 31.700 -0.418 0.000 0.786 100 Y N -1.903 118.405 120.300 0.013 0.000 2.485 100 Y HA 0.225 4.774 4.550 -0.002 0.000 0.260 100 Y C 1.216 177.126 175.900 0.016 0.000 1.173 100 Y CA -0.375 57.732 58.100 0.012 0.000 1.252 100 Y CB -0.138 38.327 38.460 0.008 0.000 1.123 100 Y HN -0.194 nan 8.280 nan 0.000 0.524 101 S N 0.319 116.086 115.700 0.112 0.000 2.546 101 S HA -0.000 4.468 4.470 -0.002 0.000 0.290 101 S C 1.343 175.985 174.600 0.069 0.000 1.262 101 S CA -0.188 58.064 58.200 0.086 0.000 1.083 101 S CB 0.547 63.788 63.200 0.068 0.000 0.859 101 S HN 0.225 nan 8.310 nan 0.000 0.495 102 V N 8.104 128.054 119.914 0.060 0.000 2.407 102 V HA -0.004 4.115 4.120 -0.002 0.000 0.245 102 V C -0.819 175.283 176.094 0.013 0.000 1.041 102 V CA 1.172 63.497 62.300 0.041 0.000 1.040 102 V CB -1.238 30.608 31.823 0.037 0.000 0.671 102 V HN 0.687 nan 8.190 nan 0.000 0.455 103 P HA -0.087 nan 4.420 nan 0.000 0.218 103 P C 1.640 178.908 177.300 -0.053 0.000 1.149 103 P CA 1.825 64.878 63.100 -0.079 0.000 0.817 103 P CB -0.070 31.591 31.700 -0.066 0.000 0.785 104 A N 0.290 123.147 122.820 0.062 0.000 1.873 104 A HA -0.197 4.122 4.320 -0.002 0.000 0.215 104 A C 2.461 180.116 177.584 0.118 0.000 1.186 104 A CA 1.537 53.661 52.037 0.146 0.000 0.616 104 A CB -1.203 17.859 19.000 0.103 0.000 0.823 104 A HN 0.030 nan 8.150 nan 0.000 0.442 105 R N -0.405 120.132 120.500 0.063 0.000 2.096 105 R HA -0.177 4.161 4.340 -0.002 0.000 0.235 105 R C 1.356 177.686 176.300 0.050 0.000 1.127 105 R CA 1.839 57.970 56.100 0.052 0.000 0.968 105 R CB -0.364 29.960 30.300 0.040 0.000 0.861 105 R HN 0.431 nan 8.270 nan 0.000 0.440 106 D N -0.464 119.945 120.400 0.015 0.000 2.117 106 D HA -0.182 4.457 4.640 -0.002 0.000 0.197 106 D C 1.625 177.940 176.300 0.025 0.000 0.987 106 D CA 1.230 55.221 54.000 -0.016 0.000 0.829 106 D CB -0.300 40.439 40.800 -0.103 0.000 0.961 106 D HN 0.268 nan 8.370 nan 0.000 0.460 107 Y N 0.820 121.134 120.300 0.023 0.000 2.200 107 Y HA -0.032 4.516 4.550 -0.003 0.000 0.290 107 Y C 2.422 178.329 175.900 0.011 0.000 1.137 107 Y CA 0.390 58.500 58.100 0.018 0.000 1.163 107 Y CB -0.645 37.825 38.460 0.016 0.000 0.988 107 Y HN -0.035 nan 8.280 nan 0.000 0.518 108 L N -0.765 120.566 121.223 0.181 0.000 2.012 108 L HA -0.281 4.058 4.340 -0.002 0.000 0.210 108 L C 2.234 179.143 176.870 0.066 0.000 1.073 108 L CA 1.555 56.452 54.840 0.094 0.000 0.748 108 L CB -0.646 41.451 42.059 0.064 0.000 0.891 108 L HN 0.214 nan 8.230 nan 0.000 0.431 109 I N -0.497 120.106 120.570 0.055 0.000 2.202 109 I HA -0.281 3.888 4.170 -0.002 0.000 0.242 109 I C 2.246 178.376 176.117 0.023 0.000 1.091 109 I CA 1.341 62.652 61.300 0.018 0.000 1.368 109 I CB -0.323 37.673 38.000 -0.007 0.000 1.058 109 I HN 0.257 nan 8.210 nan 0.000 0.410 110 D N 0.930 121.363 120.400 0.056 0.000 2.117 110 D HA -0.139 4.499 4.640 -0.002 0.000 0.197 110 D C 2.171 178.516 176.300 0.075 0.000 0.987 110 D CA 1.591 55.632 54.000 0.069 0.000 0.829 110 D CB -0.231 40.631 40.800 0.104 0.000 0.961 110 D HN 0.277 nan 8.370 nan 0.000 0.460 111 G N -0.692 108.162 108.800 0.090 0.000 2.402 111 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.216 111 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.216 111 G C 1.859 176.783 174.900 0.040 0.000 1.162 111 G CA 0.998 46.135 45.100 0.062 0.000 0.777 111 G HN 0.278 nan 8.290 nan 0.000 0.539 112 S N -0.140 115.581 115.700 0.034 0.000 2.356 112 S HA -0.077 4.391 4.470 -0.002 0.000 0.223 112 S C 2.256 176.870 174.600 0.023 0.000 1.032 112 S CA 1.130 59.344 58.200 0.023 0.000 1.005 112 S CB -0.196 63.013 63.200 0.016 0.000 0.867 112 S HN 0.431 nan 8.310 nan 0.000 0.449 113 R N 0.763 121.275 120.500 0.019 0.000 2.092 113 R HA -0.075 4.264 4.340 -0.002 0.000 0.231 113 R C 2.427 178.753 176.300 0.044 0.000 1.119 113 R CA 1.357 57.471 56.100 0.023 0.000 0.970 113 R CB -0.667 29.638 30.300 0.008 0.000 0.864 113 R HN 0.450 nan 8.270 nan 0.000 0.440 114 G N 0.807 109.633 108.800 0.045 0.000 2.422 114 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.218 114 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.218 114 G C 1.440 176.361 174.900 0.036 0.000 1.146 114 G CA 0.639 45.766 45.100 0.045 0.000 0.769 114 G HN 0.263 nan 8.290 nan 0.000 0.547 115 I N -0.065 120.524 120.570 0.031 0.000 2.252 115 I HA -0.092 4.077 4.170 -0.002 0.000 0.245 115 I C 2.545 178.677 176.117 0.025 0.000 1.102 115 I CA 0.452 61.766 61.300 0.022 0.000 1.385 115 I CB -0.108 37.903 38.000 0.018 0.000 1.064 115 I HN 0.188 nan 8.210 nan 0.000 0.414 116 L N 0.114 121.361 121.223 0.040 0.000 1.994 116 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 116 L C 2.624 179.545 176.870 0.084 0.000 1.071 116 L CA 2.108 56.987 54.840 0.065 0.000 0.745 116 L CB -0.787 41.322 42.059 0.083 0.000 0.892 116 L HN 0.141 nan 8.230 nan 0.000 0.431 117 S N -0.667 115.079 115.700 0.077 0.000 2.368 117 S HA -0.115 4.353 4.470 -0.002 0.000 0.225 117 S C 2.003 176.631 174.600 0.046 0.000 1.030 117 S CA 1.239 59.487 58.200 0.080 0.000 0.999 117 S CB -0.857 62.390 63.200 0.079 0.000 0.844 117 S HN 0.682 nan 8.310 nan 0.000 0.459 118 G N -0.043 108.769 108.800 0.020 0.000 2.408 118 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.217 118 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.217 118 G C 1.494 176.360 174.900 -0.057 0.000 1.150 118 G CA 1.326 46.414 45.100 -0.019 0.000 0.776 118 G HN 0.552 nan 8.290 nan 0.000 0.542 119 T N 0.544 115.076 114.554 -0.036 0.000 2.821 119 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 119 T C 2.662 177.349 174.700 -0.021 0.000 1.046 119 T CA 1.511 63.578 62.100 -0.055 0.000 1.139 119 T CB -0.221 68.625 68.868 -0.036 0.000 0.871 119 T HN 0.338 nan 8.240 nan 0.000 0.454 120 S N 1.135 116.858 115.700 0.038 0.000 2.356 120 S HA -0.173 4.296 4.470 -0.002 0.000 0.223 120 S C 1.759 176.393 174.600 0.057 0.000 1.032 120 S CA 1.460 59.718 58.200 0.096 0.000 1.005 120 S CB -0.559 62.772 63.200 0.218 0.000 0.867 120 S HN 0.343 nan 8.310 nan 0.000 0.449 121 D N 1.028 121.439 120.400 0.020 0.000 2.123 121 D HA -0.080 4.559 4.640 -0.002 0.000 0.196 121 D C 1.877 178.145 176.300 -0.055 0.000 0.992 121 D CA 0.900 54.889 54.000 -0.018 0.000 0.833 121 D CB -0.570 40.209 40.800 -0.035 0.000 0.954 121 D HN 0.347 nan 8.370 nan 0.000 0.455 122 L N 0.568 121.734 121.223 -0.095 0.000 2.017 122 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 122 L C 2.153 179.053 176.870 0.049 0.000 1.073 122 L CA 1.448 56.206 54.840 -0.136 0.000 0.745 122 L CB -0.679 41.210 42.059 -0.284 0.000 0.894 122 L HN 0.048 nan 8.230 nan 0.000 0.432 123 L N -1.388 119.883 121.223 0.080 0.000 2.131 123 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 123 L C 2.495 179.452 176.870 0.145 0.000 1.092 123 L CA 1.024 55.956 54.840 0.153 0.000 0.759 123 L CB -0.465 41.636 42.059 0.070 0.000 0.903 123 L HN 0.313 nan 8.230 nan 0.000 0.435 124 L N -0.475 120.792 121.223 0.073 0.000 2.141 124 L HA -0.168 4.170 4.340 -0.002 0.000 0.209 124 L C 2.835 179.705 176.870 0.000 0.000 1.094 124 L CA 1.653 56.517 54.840 0.039 0.000 0.763 124 L CB -0.694 41.360 42.059 -0.009 0.000 0.908 124 L HN 0.468 nan 8.230 nan 0.000 0.437 125 T N -2.909 111.610 114.554 -0.058 0.000 2.821 125 T HA -0.181 4.168 4.350 -0.002 0.000 0.267 125 T C 1.651 176.247 174.700 -0.174 0.000 1.046 125 T CA 1.050 63.052 62.100 -0.164 0.000 1.139 125 T CB -0.619 68.082 68.868 -0.279 0.000 0.871 125 T HN 0.171 nan 8.240 nan 0.000 0.454 126 F N 1.877 121.834 119.950 0.012 0.000 2.259 126 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 126 F C 2.380 178.197 175.800 0.029 0.000 1.088 126 F CA 1.032 59.046 58.000 0.023 0.000 1.358 126 F CB -0.382 38.631 39.000 0.021 0.000 1.040 126 F HN 0.222 nan 8.300 nan 0.000 0.505 127 D N 0.289 120.808 120.400 0.198 0.000 2.117 127 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 127 D C 1.900 178.265 176.300 0.108 0.000 0.987 127 D CA 1.401 55.492 54.000 0.152 0.000 0.829 127 D CB -0.027 40.874 40.800 0.168 0.000 0.961 127 D HN 0.280 nan 8.370 nan 0.000 0.460 128 E N -0.257 119.978 120.200 0.060 0.000 2.110 128 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 128 E C 2.091 178.710 176.600 0.032 0.000 0.988 128 E CA 0.908 57.325 56.400 0.027 0.000 0.804 128 E CB -0.131 29.558 29.700 -0.018 0.000 0.745 128 E HN 0.368 nan 8.360 nan 0.000 0.458 129 A N 1.380 124.224 122.820 0.040 0.000 1.933 129 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 129 A C 1.959 179.582 177.584 0.065 0.000 1.175 129 A CA 1.175 53.242 52.037 0.049 0.000 0.628 129 A CB -0.217 18.828 19.000 0.075 0.000 0.814 129 A HN 0.056 nan 8.150 nan 0.000 0.444 130 E N -0.069 120.182 120.200 0.085 0.000 2.072 130 E HA -0.107 4.242 4.350 -0.002 0.000 0.191 130 E C 2.197 178.831 176.600 0.057 0.000 0.985 130 E CA 1.297 57.740 56.400 0.073 0.000 0.801 130 E CB -0.670 29.079 29.700 0.083 0.000 0.750 130 E HN 0.379 nan 8.360 nan 0.000 0.452 131 V N 1.421 121.371 119.914 0.060 0.000 2.407 131 V HA -0.222 3.897 4.120 -0.002 0.000 0.248 131 V C 2.383 178.498 176.094 0.034 0.000 1.055 131 V CA 1.514 63.844 62.300 0.050 0.000 1.049 131 V CB -0.453 31.407 31.823 0.061 0.000 0.662 131 V HN 0.184 nan 8.190 nan 0.000 0.455 132 R N -0.119 120.399 120.500 0.030 0.000 2.120 132 R HA -0.154 4.185 4.340 -0.002 0.000 0.234 132 R C 2.382 178.694 176.300 0.020 0.000 1.123 132 R CA 1.236 57.348 56.100 0.021 0.000 0.975 132 R CB -0.232 30.077 30.300 0.016 0.000 0.866 132 R HN 0.510 nan 8.270 nan 0.000 0.446 133 K N 0.324 120.739 120.400 0.025 0.000 2.097 133 K HA -0.068 4.251 4.320 -0.002 0.000 0.205 133 K C 2.031 178.640 176.600 0.016 0.000 1.050 133 K CA 1.097 57.396 56.287 0.021 0.000 0.938 133 K CB -0.013 32.502 32.500 0.026 0.000 0.718 133 K HN 0.153 nan 8.250 nan 0.000 0.442 134 I N 0.898 121.480 120.570 0.020 0.000 2.202 134 I HA -0.262 3.906 4.170 -0.002 0.000 0.242 134 I C 2.166 178.291 176.117 0.012 0.000 1.091 134 I CA 1.171 62.480 61.300 0.016 0.000 1.368 134 I CB -0.239 37.773 38.000 0.021 0.000 1.058 134 I HN 0.094 nan 8.210 nan 0.000 0.410 135 I N 0.419 120.997 120.570 0.014 0.000 2.264 135 I HA -0.299 3.870 4.170 -0.002 0.000 0.248 135 I C 2.724 178.846 176.117 0.009 0.000 1.111 135 I CA 1.360 62.666 61.300 0.010 0.000 1.382 135 I CB -0.401 37.605 38.000 0.009 0.000 1.060 135 I HN 0.153 nan 8.210 nan 0.000 0.418 136 R N 0.077 120.582 120.500 0.009 0.000 2.096 136 R HA -0.131 4.207 4.340 -0.002 0.000 0.235 136 R C 2.318 178.620 176.300 0.004 0.000 1.127 136 R CA 1.266 57.370 56.100 0.007 0.000 0.968 136 R CB -0.270 30.034 30.300 0.006 0.000 0.861 136 R HN 0.220 nan 8.270 nan 0.000 0.440 137 V N -0.077 119.838 119.914 0.002 0.000 2.358 137 V HA -0.300 3.818 4.120 -0.002 0.000 0.246 137 V C 2.383 178.477 176.094 0.001 0.000 1.047 137 V CA 1.543 63.841 62.300 -0.004 0.000 1.035 137 V CB -0.304 31.516 31.823 -0.005 0.000 0.658 137 V HN 0.492 nan 8.190 nan 0.000 0.452 138 C N -0.188 119.115 119.300 0.006 0.000 2.432 138 C HA -0.155 4.303 4.460 -0.002 0.000 0.277 138 C C 2.717 177.715 174.990 0.014 0.000 1.249 138 C CA 0.909 59.932 59.018 0.009 0.000 1.725 138 C CB -0.989 26.756 27.740 0.008 0.000 2.028 138 C HN 0.519 nan 8.230 nan 0.000 0.477 139 K N 0.450 120.858 120.400 0.013 0.000 2.148 139 K HA -0.065 4.253 4.320 -0.002 0.000 0.204 139 K C 2.195 178.811 176.600 0.026 0.000 1.050 139 K CA 1.452 57.750 56.287 0.017 0.000 0.942 139 K CB -0.435 32.073 32.500 0.013 0.000 0.724 139 K HN 0.621 nan 8.250 nan 0.000 0.446 140 G N 1.567 110.379 108.800 0.020 0.000 2.408 140 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 140 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 140 G C 1.426 176.357 174.900 0.051 0.000 1.150 140 G CA 0.318 45.431 45.100 0.023 0.000 0.776 140 G HN 0.055 nan 8.290 nan 0.000 0.542 141 I N 0.733 121.329 120.570 0.042 0.000 2.252 141 I HA -0.020 4.149 4.170 -0.002 0.000 0.245 141 I C 2.806 178.979 176.117 0.093 0.000 1.102 141 I CA 0.655 61.998 61.300 0.070 0.000 1.385 141 I CB -1.084 36.939 38.000 0.039 0.000 1.064 141 I HN 0.154 nan 8.210 nan 0.000 0.414 142 L N 0.377 121.635 121.223 0.059 0.000 2.012 142 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 142 L C 2.634 179.543 176.870 0.065 0.000 1.073 142 L CA 1.451 56.320 54.840 0.048 0.000 0.748 142 L CB -0.495 41.581 42.059 0.028 0.000 0.891 142 L HN 0.203 nan 8.230 nan 0.000 0.431 143 E N -0.315 119.932 120.200 0.079 0.000 2.077 143 E HA -0.276 4.072 4.350 -0.002 0.000 0.193 143 E C 2.039 178.728 176.600 0.148 0.000 0.989 143 E CA 1.513 57.968 56.400 0.092 0.000 0.800 143 E CB -0.394 29.359 29.700 0.087 0.000 0.746 143 E HN 0.405 nan 8.360 nan 0.000 0.452 144 Y N 0.433 120.752 120.300 0.033 0.000 2.293 144 Y HA -0.025 4.523 4.550 -0.002 0.000 0.291 144 Y C 1.970 177.959 175.900 0.149 0.000 1.137 144 Y CA 1.108 59.244 58.100 0.060 0.000 1.202 144 Y CB -0.158 38.288 38.460 -0.023 0.000 0.990 144 Y HN 0.061 nan 8.280 nan 0.000 0.537 145 L N -0.625 120.667 121.223 0.114 0.000 2.131 145 L HA -0.221 4.118 4.340 -0.002 0.000 0.210 145 L C 2.475 179.341 176.870 -0.006 0.000 1.092 145 L CA 1.850 56.733 54.840 0.071 0.000 0.759 145 L CB -0.921 41.171 42.059 0.056 0.000 0.903 145 L HN 0.320 nan 8.230 nan 0.000 0.435 146 T N -3.886 110.664 114.554 -0.007 0.000 2.962 146 T HA -0.074 4.275 4.350 -0.002 0.000 0.270 146 T C 1.636 176.289 174.700 -0.079 0.000 1.088 146 T CA 0.795 62.873 62.100 -0.038 0.000 1.127 146 T CB -0.351 68.510 68.868 -0.011 0.000 0.883 146 T HN 0.117 nan 8.240 nan 0.000 0.493 147 V N 1.510 121.364 119.914 -0.100 0.000 2.871 147 V HA 0.120 4.239 4.120 -0.002 0.000 0.256 147 V C 3.149 179.065 176.094 -0.297 0.000 1.082 147 V CA 0.871 63.082 62.300 -0.148 0.000 1.105 147 V CB -1.282 30.442 31.823 -0.165 0.000 0.713 147 V HN 0.668 nan 8.190 nan 0.000 0.473 148 A N 1.399 123.981 122.820 -0.397 0.000 1.948 148 A HA -0.282 4.037 4.320 -0.002 0.000 0.220 148 A C 2.205 179.513 177.584 -0.461 0.000 1.177 148 A CA 2.040 53.677 52.037 -0.668 0.000 0.636 148 A CB -0.453 18.264 19.000 -0.472 0.000 0.815 148 A HN 0.789 nan 8.150 nan 0.000 0.449 149 E N 0.261 120.269 120.200 -0.320 0.000 2.338 149 E HA -0.097 4.252 4.350 -0.002 0.000 0.197 149 E C 1.464 177.930 176.600 -0.224 0.000 1.007 149 E CA 1.411 57.630 56.400 -0.302 0.000 0.849 149 E CB -0.564 29.005 29.700 -0.217 0.000 0.774 149 E HN 0.700 nan 8.360 nan 0.000 0.506 150 V N -0.501 119.305 119.914 -0.180 0.000 3.649 150 V HA 0.167 4.286 4.120 -0.002 0.000 0.275 150 V C 0.679 176.731 176.094 -0.069 0.000 1.281 150 V CA -0.314 61.931 62.300 -0.091 0.000 1.143 150 V CB 0.265 32.054 31.823 -0.057 0.000 0.892 150 V HN 0.026 nan 8.190 nan 0.000 0.441 151 V N 2.603 122.432 119.914 -0.142 0.000 2.389 151 V HA 0.367 4.486 4.120 -0.002 0.000 0.264 151 V C 0.754 176.892 176.094 0.072 0.000 1.049 151 V CA 0.224 62.474 62.300 -0.084 0.000 0.932 151 V CB 0.486 32.167 31.823 -0.236 0.000 1.011 151 V HN 0.661 nan 8.190 nan 0.000 0.475 152 E N 2.405 122.666 120.200 0.101 0.000 2.759 152 E HA 0.148 4.497 4.350 -0.002 0.000 0.220 152 E C 0.329 176.958 176.600 0.049 0.000 0.974 152 E CA -0.023 56.467 56.400 0.149 0.000 1.148 152 E CB 1.364 31.154 29.700 0.151 0.000 1.059 152 E HN 0.774 nan 8.360 nan 0.000 0.493 153 T N -2.690 111.890 114.554 0.043 0.000 2.906 153 T HA 0.357 4.706 4.350 -0.002 0.000 0.295 153 T C 0.616 175.336 174.700 0.033 0.000 1.075 153 T CA -0.733 61.381 62.100 0.023 0.000 1.005 153 T CB 1.950 70.832 68.868 0.022 0.000 1.136 153 T HN -0.194 nan 8.240 nan 0.000 0.498 154 M N 0.862 120.476 119.600 0.024 0.000 2.229 154 M HA 0.104 4.583 4.480 -0.002 0.000 0.264 154 M C 1.795 178.120 176.300 0.043 0.000 1.063 154 M CA 1.556 56.876 55.300 0.033 0.000 1.114 154 M CB -1.091 31.522 32.600 0.022 0.000 1.387 154 M HN 0.846 nan 8.290 nan 0.000 0.420 155 E N 0.064 120.287 120.200 0.038 0.000 2.077 155 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 155 E C 1.717 178.354 176.600 0.062 0.000 0.989 155 E CA 1.553 57.980 56.400 0.045 0.000 0.800 155 E CB -0.339 29.382 29.700 0.036 0.000 0.746 155 E HN 0.456 nan 8.360 nan 0.000 0.452 156 D N -0.259 120.180 120.400 0.064 0.000 2.178 156 D HA -0.105 4.533 4.640 -0.002 0.000 0.202 156 D C 1.822 178.193 176.300 0.119 0.000 0.974 156 D CA 0.408 54.459 54.000 0.086 0.000 0.841 156 D CB -0.162 40.678 40.800 0.066 0.000 0.953 156 D HN 0.068 nan 8.370 nan 0.000 0.478 157 L N 0.473 121.753 121.223 0.094 0.000 2.046 157 L HA -0.131 4.207 4.340 -0.002 0.000 0.208 157 L C 2.130 179.092 176.870 0.153 0.000 1.077 157 L CA 1.278 56.189 54.840 0.118 0.000 0.747 157 L CB -0.465 41.642 42.059 0.080 0.000 0.896 157 L HN -0.125 nan 8.230 nan 0.000 0.432 158 V N -0.569 119.411 119.914 0.109 0.000 2.287 158 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 158 V C 2.483 178.644 176.094 0.112 0.000 1.053 158 V CA 2.301 64.659 62.300 0.096 0.000 1.027 158 V CB -1.137 30.726 31.823 0.066 0.000 0.646 158 V HN 0.559 nan 8.190 nan 0.000 0.447 159 T N -1.077 113.552 114.554 0.124 0.000 2.684 159 T HA -0.259 4.090 4.350 -0.002 0.000 0.267 159 T C 1.746 176.552 174.700 0.177 0.000 1.036 159 T CA 2.195 64.372 62.100 0.128 0.000 1.148 159 T CB -0.413 68.532 68.868 0.128 0.000 0.863 159 T HN 0.542 nan 8.240 nan 0.000 0.436 160 Y N 1.375 121.746 120.300 0.118 0.000 2.097 160 Y HA -0.203 4.345 4.550 -0.002 0.000 0.282 160 Y C 2.964 178.968 175.900 0.174 0.000 1.152 160 Y CA 1.922 60.124 58.100 0.169 0.000 1.136 160 Y CB -0.783 37.709 38.460 0.053 0.000 0.975 160 Y HN 0.133 nan 8.280 nan 0.000 0.498 161 T N -0.253 114.427 114.554 0.211 0.000 2.788 161 T HA -0.175 4.173 4.350 -0.002 0.000 0.268 161 T C 1.753 176.474 174.700 0.034 0.000 1.044 161 T CA 1.771 63.940 62.100 0.115 0.000 1.139 161 T CB -0.211 68.737 68.868 0.133 0.000 0.867 161 T HN 0.354 nan 8.240 nan 0.000 0.454 162 K N 0.331 120.755 120.400 0.040 0.000 2.442 162 K HA 0.029 4.348 4.320 -0.002 0.000 0.198 162 K C 1.726 178.305 176.600 -0.035 0.000 1.042 162 K CA 0.944 57.236 56.287 0.008 0.000 0.958 162 K CB 0.013 32.524 32.500 0.020 0.000 0.766 162 K HN 0.340 nan 8.250 nan 0.000 0.474 163 N N 0.060 118.721 118.700 -0.064 0.000 2.508 163 N HA -0.027 4.712 4.740 -0.002 0.000 0.186 163 N C 1.319 176.695 175.510 -0.222 0.000 1.034 163 N CA 0.107 53.053 53.050 -0.173 0.000 0.885 163 N CB 0.079 38.417 38.487 -0.249 0.000 1.135 163 N HN -0.061 nan 8.380 nan 0.000 0.435 164 L N 0.919 122.040 121.223 -0.170 0.000 2.141 164 L HA 0.144 4.483 4.340 -0.002 0.000 0.209 164 L C 1.872 178.704 176.870 -0.064 0.000 1.094 164 L CA 1.532 56.305 54.840 -0.111 0.000 0.763 164 L CB -1.087 40.885 42.059 -0.146 0.000 0.908 164 L HN 0.197 nan 8.230 nan 0.000 0.437 165 G N -0.174 108.598 108.800 -0.047 0.000 2.480 165 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.216 165 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.216 165 G C -0.606 174.275 174.900 -0.030 0.000 1.200 165 G CA 0.918 46.006 45.100 -0.020 0.000 0.782 165 G HN 0.364 nan 8.290 nan 0.000 0.554 166 P HA 0.029 nan 4.420 nan 0.000 0.219 166 P C 2.113 179.380 177.300 -0.056 0.000 1.150 166 P CA 1.548 64.620 63.100 -0.047 0.000 0.814 166 P CB -0.376 31.290 31.700 -0.056 0.000 0.787 167 G N -0.363 108.388 108.800 -0.082 0.000 2.418 167 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 167 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 167 G C 1.528 176.401 174.900 -0.044 0.000 1.158 167 G CA 1.010 46.060 45.100 -0.084 0.000 0.771 167 G HN 0.174 nan 8.290 nan 0.000 0.545 168 M N 0.851 120.433 119.600 -0.029 0.000 2.175 168 M HA 0.022 4.500 4.480 -0.002 0.000 0.264 168 M C 2.582 178.877 176.300 -0.008 0.000 1.063 168 M CA 1.675 56.970 55.300 -0.009 0.000 1.119 168 M CB -0.576 32.026 32.600 0.002 0.000 1.377 168 M HN 0.152 nan 8.290 nan 0.000 0.415 169 T N -0.089 114.457 114.554 -0.013 0.000 2.746 169 T HA -0.187 4.162 4.350 -0.002 0.000 0.267 169 T C 1.718 176.412 174.700 -0.010 0.000 1.039 169 T CA 1.830 63.924 62.100 -0.009 0.000 1.142 169 T CB -0.231 68.630 68.868 -0.011 0.000 0.866 169 T HN 0.340 nan 8.240 nan 0.000 0.444 170 K N 1.183 121.573 120.400 -0.017 0.000 2.025 170 K HA 0.060 4.379 4.320 -0.002 0.000 0.207 170 K C 2.304 178.898 176.600 -0.010 0.000 1.049 170 K CA 1.292 57.570 56.287 -0.016 0.000 0.933 170 K CB -0.441 32.044 32.500 -0.025 0.000 0.714 170 K HN 0.283 nan 8.250 nan 0.000 0.438 171 M N 0.015 119.608 119.600 -0.010 0.000 2.080 171 M HA -0.200 4.279 4.480 -0.002 0.000 0.260 171 M C 2.029 178.330 176.300 0.001 0.000 1.068 171 M CA 2.190 57.488 55.300 -0.004 0.000 1.109 171 M CB -0.295 32.304 32.600 -0.002 0.000 1.342 171 M HN 0.294 nan 8.290 nan 0.000 0.405 172 A N 0.385 123.206 122.820 0.001 0.000 1.908 172 A HA -0.259 4.060 4.320 -0.002 0.000 0.218 172 A C 2.121 179.708 177.584 0.005 0.000 1.181 172 A CA 2.247 54.287 52.037 0.005 0.000 0.627 172 A CB -0.835 18.168 19.000 0.005 0.000 0.818 172 A HN 0.658 nan 8.150 nan 0.000 0.445 173 K N -0.855 119.547 120.400 0.002 0.000 2.057 173 K HA -0.111 4.207 4.320 -0.002 0.000 0.207 173 K C 2.081 178.684 176.600 0.005 0.000 1.049 173 K CA 1.742 58.031 56.287 0.003 0.000 0.931 173 K CB -0.270 32.230 32.500 -0.000 0.000 0.714 173 K HN 0.491 nan 8.250 nan 0.000 0.440 174 M N 0.520 120.123 119.600 0.005 0.000 2.117 174 M HA -0.165 4.314 4.480 -0.002 0.000 0.262 174 M C 1.945 178.252 176.300 0.012 0.000 1.065 174 M CA 1.108 56.413 55.300 0.008 0.000 1.114 174 M CB -0.175 32.429 32.600 0.007 0.000 1.361 174 M HN 0.178 nan 8.290 nan 0.000 0.408 175 I N 0.066 120.642 120.570 0.011 0.000 2.252 175 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 175 I C 2.061 178.187 176.117 0.015 0.000 1.102 175 I CA 1.515 62.823 61.300 0.014 0.000 1.385 175 I CB -1.479 36.529 38.000 0.014 0.000 1.064 175 I HN 0.282 nan 8.210 nan 0.000 0.414 176 D N 1.123 121.530 120.400 0.012 0.000 2.104 176 D HA -0.213 4.426 4.640 -0.002 0.000 0.194 176 D C 2.108 178.415 176.300 0.012 0.000 0.994 176 D CA 1.480 55.487 54.000 0.012 0.000 0.830 176 D CB 0.100 40.906 40.800 0.010 0.000 0.959 176 D HN 0.343 nan 8.370 nan 0.000 0.452 177 E N -0.664 119.542 120.200 0.011 0.000 2.110 177 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 177 E C 2.145 178.754 176.600 0.014 0.000 0.988 177 E CA 0.793 57.200 56.400 0.011 0.000 0.804 177 E CB 0.034 29.740 29.700 0.010 0.000 0.745 177 E HN 0.035 nan 8.360 nan 0.000 0.458 178 R N 1.401 121.911 120.500 0.017 0.000 2.066 178 R HA -0.192 4.147 4.340 -0.002 0.000 0.232 178 R C 2.257 178.568 176.300 0.017 0.000 1.131 178 R CA 2.111 58.223 56.100 0.019 0.000 0.955 178 R CB -0.336 29.979 30.300 0.023 0.000 0.851 178 R HN 0.154 nan 8.270 nan 0.000 0.432 179 Q N 0.084 119.897 119.800 0.020 0.000 2.170 179 Q HA -0.166 4.172 4.340 -0.002 0.000 0.203 179 Q C 1.815 177.826 176.000 0.019 0.000 0.976 179 Q CA 1.885 57.703 55.803 0.024 0.000 0.858 179 Q CB -0.492 28.263 28.738 0.029 0.000 0.907 179 Q HN 0.500 nan 8.270 nan 0.000 0.433 180 Q N -0.182 119.627 119.800 0.015 0.000 2.291 180 Q HA -0.107 4.232 4.340 -0.002 0.000 0.205 180 Q C 1.661 177.668 176.000 0.011 0.000 0.970 180 Q CA 1.090 56.900 55.803 0.012 0.000 0.876 180 Q CB 0.102 28.846 28.738 0.010 0.000 0.935 180 Q HN 0.465 nan 8.270 nan 0.000 0.455 181 E N 0.098 120.304 120.200 0.010 0.000 2.318 181 E HA 0.044 4.393 4.350 -0.002 0.000 0.193 181 E C 0.337 176.938 176.600 0.002 0.000 0.998 181 E CA 0.152 56.558 56.400 0.009 0.000 0.859 181 E CB 0.280 29.988 29.700 0.013 0.000 0.812 181 E HN 0.328 nan 8.360 nan 0.000 0.492 182 L N 1.313 122.533 121.223 -0.006 0.000 2.461 182 L HA 0.026 4.365 4.340 -0.002 0.000 0.272 182 L C 1.827 178.710 176.870 0.021 0.000 1.197 182 L CA 0.198 55.029 54.840 -0.016 0.000 0.836 182 L CB 0.709 42.771 42.059 0.005 0.000 1.105 182 L HN 0.046 nan 8.230 nan 0.000 0.477 183 T N -2.792 111.794 114.554 0.054 0.000 3.044 183 T HA 0.005 4.354 4.350 -0.002 0.000 0.255 183 T C 0.633 175.271 174.700 -0.103 0.000 1.073 183 T CA 0.105 62.199 62.100 -0.010 0.000 1.125 183 T CB -0.193 68.662 68.868 -0.021 0.000 0.908 183 T HN 0.477 nan 8.240 nan 0.000 0.480 184 H N 2.096 121.150 119.070 -0.027 0.000 2.911 184 H HA 0.434 4.989 4.556 -0.002 0.000 0.273 184 H C 1.342 176.610 175.328 -0.101 0.000 1.157 184 H CA -0.418 55.579 56.048 -0.086 0.000 1.402 184 H CB 1.230 30.894 29.762 -0.163 0.000 1.463 184 H HN 0.132 nan 8.280 nan 0.000 0.475 185 Q N 2.714 122.496 119.800 -0.029 0.000 2.152 185 Q HA -0.233 4.106 4.340 -0.002 0.000 0.206 185 Q C 1.966 177.959 176.000 -0.011 0.000 0.985 185 Q CA 1.941 57.734 55.803 -0.017 0.000 0.863 185 Q CB 0.068 28.790 28.738 -0.027 0.000 0.904 185 Q HN 0.806 nan 8.270 nan 0.000 0.422 186 E N -1.151 119.014 120.200 -0.059 0.000 2.077 186 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 186 E C 1.665 178.290 176.600 0.041 0.000 0.989 186 E CA 1.389 57.762 56.400 -0.045 0.000 0.800 186 E CB -0.146 29.493 29.700 -0.101 0.000 0.746 186 E HN 0.737 nan 8.360 nan 0.000 0.452 187 H N -0.598 118.514 119.070 0.071 0.000 2.395 187 H HA 0.029 4.584 4.556 -0.002 0.000 0.299 187 H C 2.406 177.756 175.328 0.037 0.000 1.070 187 H CA 0.848 56.926 56.048 0.051 0.000 1.356 187 H CB 0.151 29.946 29.762 0.054 0.000 1.401 187 H HN 0.054 nan 8.280 nan 0.000 0.524 188 R N 0.405 120.988 120.500 0.138 0.000 2.073 188 R HA -0.108 4.230 4.340 -0.002 0.000 0.234 188 R C 2.375 178.712 176.300 0.062 0.000 1.134 188 R CA 1.314 57.463 56.100 0.081 0.000 0.952 188 R CB -0.405 29.925 30.300 0.050 0.000 0.850 188 R HN 0.123 nan 8.270 nan 0.000 0.433 189 V N 1.542 121.489 119.914 0.055 0.000 2.332 189 V HA -0.293 3.825 4.120 -0.002 0.000 0.248 189 V C 2.343 178.465 176.094 0.047 0.000 1.055 189 V CA 1.923 64.248 62.300 0.042 0.000 1.038 189 V CB -0.416 31.426 31.823 0.032 0.000 0.651 189 V HN 0.329 nan 8.190 nan 0.000 0.450 190 M N -0.914 118.727 119.600 0.067 0.000 2.117 190 M HA -0.163 4.315 4.480 -0.002 0.000 0.262 190 M C 2.182 178.509 176.300 0.045 0.000 1.065 190 M CA 1.906 57.242 55.300 0.060 0.000 1.114 190 M CB -0.512 32.137 32.600 0.081 0.000 1.361 190 M HN 0.255 nan 8.290 nan 0.000 0.408 191 L N -0.649 120.604 121.223 0.051 0.000 2.017 191 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 191 L C 2.473 179.360 176.870 0.028 0.000 1.073 191 L CA 0.938 55.800 54.840 0.036 0.000 0.745 191 L CB -0.685 41.398 42.059 0.040 0.000 0.894 191 L HN 0.120 nan 8.230 nan 0.000 0.432 192 V N 0.062 119.993 119.914 0.030 0.000 2.343 192 V HA -0.263 3.856 4.120 -0.002 0.000 0.247 192 V C 2.225 178.331 176.094 0.020 0.000 1.051 192 V CA 1.772 64.086 62.300 0.023 0.000 1.036 192 V CB -0.686 31.151 31.823 0.022 0.000 0.654 192 V HN 0.473 nan 8.190 nan 0.000 0.451 193 N N 0.173 118.887 118.700 0.022 0.000 2.120 193 N HA -0.116 4.623 4.740 -0.002 0.000 0.188 193 N C 2.125 177.644 175.510 0.015 0.000 1.024 193 N CA 1.759 54.820 53.050 0.018 0.000 0.852 193 N CB -0.414 38.085 38.487 0.020 0.000 1.003 193 N HN 0.385 nan 8.380 nan 0.000 0.424 194 S N 0.721 116.430 115.700 0.015 0.000 2.368 194 S HA -0.086 4.383 4.470 -0.002 0.000 0.224 194 S C 1.901 176.507 174.600 0.009 0.000 1.029 194 S CA 0.847 59.053 58.200 0.010 0.000 0.988 194 S CB -0.154 63.052 63.200 0.010 0.000 0.838 194 S HN 0.213 nan 8.310 nan 0.000 0.462 195 M N 2.702 122.309 119.600 0.012 0.000 2.117 195 M HA -0.079 4.400 4.480 -0.002 0.000 0.262 195 M C 1.756 178.063 176.300 0.011 0.000 1.065 195 M CA 1.393 56.700 55.300 0.011 0.000 1.114 195 M CB -0.792 31.815 32.600 0.013 0.000 1.361 195 M HN 0.324 nan 8.290 nan 0.000 0.408 196 N N -1.450 117.257 118.700 0.012 0.000 2.120 196 N HA -0.169 4.570 4.740 -0.002 0.000 0.188 196 N C 1.257 176.774 175.510 0.012 0.000 1.024 196 N CA 2.020 55.078 53.050 0.013 0.000 0.852 196 N CB -0.044 38.451 38.487 0.013 0.000 1.003 196 N HN 0.401 nan 8.380 nan 0.000 0.424 197 T N 0.724 115.284 114.554 0.011 0.000 2.746 197 T HA -0.078 4.271 4.350 -0.002 0.000 0.267 197 T C 2.046 176.751 174.700 0.007 0.000 1.039 197 T CA 1.072 63.178 62.100 0.008 0.000 1.142 197 T CB -0.244 68.626 68.868 0.004 0.000 0.866 197 T HN 0.051 nan 8.240 nan 0.000 0.444 198 V N 1.340 121.257 119.914 0.006 0.000 2.295 198 V HA -0.166 3.953 4.120 -0.002 0.000 0.246 198 V C 2.510 178.612 176.094 0.014 0.000 1.049 198 V CA 1.570 63.874 62.300 0.007 0.000 1.024 198 V CB -0.440 31.388 31.823 0.008 0.000 0.648 198 V HN 0.450 nan 8.190 nan 0.000 0.447 199 K N -0.327 120.081 120.400 0.014 0.000 2.097 199 K HA -0.219 4.100 4.320 -0.002 0.000 0.206 199 K C 2.161 178.773 176.600 0.020 0.000 1.049 199 K CA 1.713 58.010 56.287 0.017 0.000 0.933 199 K CB -0.167 32.342 32.500 0.015 0.000 0.717 199 K HN 0.547 nan 8.250 nan 0.000 0.442 200 E N 0.630 120.842 120.200 0.019 0.000 2.106 200 E HA -0.121 4.227 4.350 -0.002 0.000 0.192 200 E C 1.873 178.489 176.600 0.027 0.000 0.984 200 E CA 0.704 57.117 56.400 0.022 0.000 0.806 200 E CB 0.058 29.771 29.700 0.021 0.000 0.750 200 E HN 0.211 nan 8.360 nan 0.000 0.458 201 L N 0.571 121.808 121.223 0.024 0.000 2.291 201 L HA -0.114 4.224 4.340 -0.002 0.000 0.214 201 L C 2.259 179.150 176.870 0.036 0.000 1.120 201 L CA -0.074 54.782 54.840 0.027 0.000 0.799 201 L CB -0.136 41.930 42.059 0.011 0.000 0.925 201 L HN 0.202 nan 8.230 nan 0.000 0.446 202 L N 1.390 122.635 121.223 0.037 0.000 1.989 202 L HA -0.127 4.212 4.340 -0.002 0.000 0.211 202 L C -0.444 176.460 176.870 0.056 0.000 1.071 202 L CA 2.264 57.133 54.840 0.049 0.000 0.749 202 L CB -1.555 40.529 42.059 0.043 0.000 0.890 202 L HN 0.100 nan 8.230 nan 0.000 0.431 203 P HA -0.103 nan 4.420 nan 0.000 0.218 203 P C 2.036 179.366 177.300 0.051 0.000 1.149 203 P CA 1.315 64.444 63.100 0.049 0.000 0.817 203 P CB -0.069 31.655 31.700 0.039 0.000 0.785 204 V N 0.175 120.119 119.914 0.050 0.000 2.358 204 V HA -0.201 3.917 4.120 -0.002 0.000 0.246 204 V C 2.594 178.722 176.094 0.057 0.000 1.047 204 V CA 1.453 63.785 62.300 0.054 0.000 1.035 204 V CB -1.274 30.584 31.823 0.057 0.000 0.658 204 V HN 0.040 nan 8.190 nan 0.000 0.452 205 L N -0.091 121.166 121.223 0.057 0.000 2.027 205 L HA -0.109 4.230 4.340 -0.002 0.000 0.206 205 L C 2.241 179.147 176.870 0.060 0.000 1.074 205 L CA 1.969 56.842 54.840 0.055 0.000 0.745 205 L CB -0.600 41.498 42.059 0.065 0.000 0.898 205 L HN 0.132 nan 8.230 nan 0.000 0.433 206 I N -0.608 120.010 120.570 0.080 0.000 2.226 206 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 206 I C 2.535 178.691 176.117 0.066 0.000 1.100 206 I CA 1.334 62.687 61.300 0.088 0.000 1.374 206 I CB -1.661 36.398 38.000 0.097 0.000 1.057 206 I HN 0.254 nan 8.210 nan 0.000 0.413 207 S N 1.086 116.821 115.700 0.058 0.000 2.368 207 S HA -0.134 4.334 4.470 -0.002 0.000 0.225 207 S C 2.226 176.859 174.600 0.055 0.000 1.030 207 S CA 1.366 59.598 58.200 0.052 0.000 0.999 207 S CB -0.314 62.914 63.200 0.047 0.000 0.844 207 S HN 0.561 nan 8.310 nan 0.000 0.459 208 A N 1.322 124.175 122.820 0.055 0.000 1.930 208 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 208 A C 2.123 179.751 177.584 0.073 0.000 1.175 208 A CA 1.306 53.379 52.037 0.059 0.000 0.627 208 A CB -0.560 18.469 19.000 0.049 0.000 0.815 208 A HN 0.480 nan 8.150 nan 0.000 0.443 209 M N -0.786 118.842 119.600 0.047 0.000 2.175 209 M HA -0.114 4.364 4.480 -0.002 0.000 0.264 209 M C 2.245 178.615 176.300 0.116 0.000 1.063 209 M CA 1.814 57.147 55.300 0.054 0.000 1.119 209 M CB -0.263 32.318 32.600 -0.032 0.000 1.377 209 M HN 0.445 nan 8.290 nan 0.000 0.415 210 K N 1.323 121.771 120.400 0.081 0.000 2.057 210 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 210 K C 1.686 178.325 176.600 0.065 0.000 1.049 210 K CA 1.363 57.691 56.287 0.068 0.000 0.931 210 K CB -0.123 32.409 32.500 0.053 0.000 0.714 210 K HN 0.280 nan 8.250 nan 0.000 0.440 211 I N 0.585 121.200 120.570 0.075 0.000 2.226 211 I HA -0.255 3.913 4.170 -0.002 0.000 0.245 211 I C 2.245 178.407 176.117 0.075 0.000 1.100 211 I CA 1.033 62.370 61.300 0.061 0.000 1.374 211 I CB -0.295 37.741 38.000 0.061 0.000 1.057 211 I HN 0.167 nan 8.210 nan 0.000 0.413 212 F N 1.299 121.238 119.950 -0.017 0.000 2.102 212 F HA -0.212 4.314 4.527 -0.002 0.000 0.298 212 F C 2.353 178.139 175.800 -0.024 0.000 1.105 212 F CA 1.688 59.674 58.000 -0.024 0.000 1.239 212 F CB -0.479 38.500 39.000 -0.035 0.000 0.991 212 F HN -0.231 nan 8.300 nan 0.000 0.474 213 V N 0.106 120.016 119.914 -0.006 0.000 2.287 213 V HA -0.347 3.772 4.120 -0.002 0.000 0.248 213 V C 2.359 178.357 176.094 -0.160 0.000 1.053 213 V CA 2.487 64.720 62.300 -0.112 0.000 1.027 213 V CB -1.262 30.578 31.823 0.029 0.000 0.646 213 V HN 0.462 nan 8.190 nan 0.000 0.447 214 T N -0.438 114.063 114.554 -0.088 0.000 2.746 214 T HA -0.197 4.152 4.350 -0.002 0.000 0.267 214 T C 1.948 176.581 174.700 -0.111 0.000 1.039 214 T CA 2.120 64.176 62.100 -0.074 0.000 1.142 214 T CB -0.407 68.441 68.868 -0.033 0.000 0.866 214 T HN 0.578 nan 8.240 nan 0.000 0.444 215 T N 1.616 116.084 114.554 -0.143 0.000 2.737 215 T HA -0.053 4.296 4.350 -0.002 0.000 0.265 215 T C 1.963 176.534 174.700 -0.214 0.000 1.038 215 T CA 1.049 63.058 62.100 -0.151 0.000 1.144 215 T CB -0.140 68.655 68.868 -0.122 0.000 0.866 215 T HN 0.350 nan 8.240 nan 0.000 0.434 216 K N 1.153 121.328 120.400 -0.375 0.000 2.026 216 K HA -0.068 4.251 4.320 -0.002 0.000 0.208 216 K C 1.574 178.049 176.600 -0.207 0.000 1.048 216 K CA 1.113 57.176 56.287 -0.373 0.000 0.929 216 K CB -0.092 32.039 32.500 -0.614 0.000 0.713 216 K HN 0.193 nan 8.250 nan 0.000 0.439 217 N N 1.301 119.897 118.700 -0.173 0.000 2.501 217 N HA -0.054 4.685 4.740 -0.002 0.000 0.195 217 N C 0.297 175.760 175.510 -0.077 0.000 1.213 217 N CA 0.314 53.301 53.050 -0.104 0.000 0.864 217 N CB 0.401 38.839 38.487 -0.082 0.000 0.999 217 N HN 0.261 nan 8.380 nan 0.000 0.454 218 S N 0.078 115.728 115.700 -0.084 0.000 2.748 218 S HA 0.514 4.983 4.470 -0.002 0.000 0.299 218 S C -0.243 174.325 174.600 -0.053 0.000 1.119 218 S CA -0.674 57.490 58.200 -0.060 0.000 0.997 218 S CB 1.812 64.977 63.200 -0.057 0.000 1.223 218 S HN 0.011 nan 8.310 nan 0.000 0.541 219 K N 0.809 121.185 120.400 -0.040 0.000 2.270 219 K HA 0.479 4.797 4.320 -0.002 0.000 0.255 219 K C -0.617 175.965 176.600 -0.030 0.000 0.936 219 K CA -0.956 55.311 56.287 -0.034 0.000 0.809 219 K CB 0.884 33.368 32.500 -0.026 0.000 1.131 219 K HN 0.698 nan 8.250 nan 0.000 0.427 220 N N 0.476 119.159 118.700 -0.028 0.000 2.778 220 N HA -0.232 4.507 4.740 -0.002 0.000 0.249 220 N C -0.753 174.743 175.510 -0.024 0.000 1.069 220 N CA 1.132 54.168 53.050 -0.023 0.000 0.831 220 N CB -1.099 37.378 38.487 -0.018 0.000 1.142 220 N HN 0.731 nan 8.380 nan 0.000 0.573 221 Q N 0.466 120.247 119.800 -0.032 0.000 2.230 221 Q HA 0.518 4.857 4.340 -0.002 0.000 0.248 221 Q C 0.821 176.802 176.000 -0.031 0.000 0.915 221 Q CA -0.189 55.595 55.803 -0.032 0.000 0.900 221 Q CB 1.356 30.069 28.738 -0.040 0.000 1.229 221 Q HN 0.291 nan 8.270 nan 0.000 0.439 222 G N 1.610 110.398 108.800 -0.020 0.000 2.353 222 G HA2 0.338 4.296 3.960 -0.002 0.000 0.284 222 G HA3 0.338 4.296 3.960 -0.002 0.000 0.284 222 G C 0.734 175.629 174.900 -0.008 0.000 1.172 222 G CA -0.438 44.655 45.100 -0.012 0.000 0.854 222 G HN 0.743 nan 8.290 nan 0.000 0.485 223 I N 0.019 120.589 120.570 -0.001 0.000 3.883 223 I HA 0.228 4.397 4.170 -0.002 0.000 0.326 223 I C 1.535 177.708 176.117 0.094 0.000 1.283 223 I CA 0.228 61.544 61.300 0.026 0.000 1.161 223 I CB 0.111 38.107 38.000 -0.007 0.000 1.012 223 I HN 0.532 nan 8.210 nan 0.000 0.421 224 E N 2.265 122.500 120.200 0.058 0.000 2.085 224 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 224 E C 2.057 178.689 176.600 0.053 0.000 0.994 224 E CA 1.740 58.173 56.400 0.056 0.000 0.801 224 E CB 0.090 29.809 29.700 0.030 0.000 0.743 224 E HN 0.431 nan 8.360 nan 0.000 0.453 225 E N -0.083 120.142 120.200 0.041 0.000 2.072 225 E HA -0.145 4.203 4.350 -0.002 0.000 0.191 225 E C 2.052 178.685 176.600 0.055 0.000 0.985 225 E CA 1.076 57.494 56.400 0.030 0.000 0.801 225 E CB -0.430 29.278 29.700 0.014 0.000 0.750 225 E HN 0.382 nan 8.360 nan 0.000 0.452 226 A N 1.224 124.103 122.820 0.097 0.000 1.933 226 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 226 A C 2.384 180.072 177.584 0.173 0.000 1.175 226 A CA 0.982 53.113 52.037 0.157 0.000 0.628 226 A CB -0.666 18.468 19.000 0.223 0.000 0.814 226 A HN 0.154 nan 8.150 nan 0.000 0.444 227 L N -0.646 120.686 121.223 0.183 0.000 2.017 227 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 227 L C 2.631 179.497 176.870 -0.006 0.000 1.073 227 L CA 1.924 56.787 54.840 0.038 0.000 0.745 227 L CB -0.361 41.741 42.059 0.073 0.000 0.894 227 L HN 0.476 nan 8.230 nan 0.000 0.432 228 K N 0.439 120.856 120.400 0.027 0.000 2.032 228 K HA -0.191 4.127 4.320 -0.002 0.000 0.209 228 K C 1.805 178.434 176.600 0.048 0.000 1.048 228 K CA 1.773 58.076 56.287 0.026 0.000 0.927 228 K CB -0.254 32.251 32.500 0.008 0.000 0.712 228 K HN 0.167 nan 8.250 nan 0.000 0.441 229 N N 0.571 119.293 118.700 0.036 0.000 2.120 229 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 229 N C 1.795 177.359 175.510 0.090 0.000 1.024 229 N CA 1.200 54.285 53.050 0.058 0.000 0.852 229 N CB -0.294 38.213 38.487 0.034 0.000 1.003 229 N HN 0.312 nan 8.380 nan 0.000 0.424 230 R N 0.957 121.474 120.500 0.028 0.000 2.070 230 R HA -0.023 4.316 4.340 -0.002 0.000 0.233 230 R C 1.367 177.657 176.300 -0.017 0.000 1.137 230 R CA 1.229 57.314 56.100 -0.026 0.000 0.945 230 R CB -0.058 30.150 30.300 -0.152 0.000 0.845 230 R HN 0.174 nan 8.270 nan 0.000 0.430 231 N N 0.350 119.039 118.700 -0.020 0.000 2.149 231 N HA -0.199 4.540 4.740 -0.002 0.000 0.188 231 N C 1.491 177.033 175.510 0.054 0.000 1.019 231 N CA 1.174 54.219 53.050 -0.009 0.000 0.857 231 N CB -0.513 37.968 38.487 -0.009 0.000 0.997 231 N HN 0.183 nan 8.380 nan 0.000 0.426 232 F N 1.931 121.858 119.950 -0.038 0.000 2.102 232 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 232 F C 2.235 178.024 175.800 -0.018 0.000 1.105 232 F CA 1.348 59.335 58.000 -0.022 0.000 1.239 232 F CB -0.651 38.340 39.000 -0.014 0.000 0.991 232 F HN -0.032 nan 8.300 nan 0.000 0.474 233 T N -0.208 114.389 114.554 0.071 0.000 2.777 233 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 233 T C 2.213 176.868 174.700 -0.075 0.000 1.040 233 T CA 1.510 63.599 62.100 -0.018 0.000 1.141 233 T CB -0.706 68.197 68.868 0.058 0.000 0.868 233 T HN 0.113 nan 8.240 nan 0.000 0.444 234 V N 1.636 121.517 119.914 -0.054 0.000 2.332 234 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 234 V C 2.590 178.633 176.094 -0.084 0.000 1.055 234 V CA 1.933 64.200 62.300 -0.056 0.000 1.038 234 V CB -0.568 31.220 31.823 -0.058 0.000 0.651 234 V HN 0.581 nan 8.190 nan 0.000 0.450 235 E N 0.239 120.364 120.200 -0.126 0.000 2.077 235 E HA -0.251 4.098 4.350 -0.002 0.000 0.193 235 E C 2.275 178.763 176.600 -0.186 0.000 0.989 235 E CA 1.343 57.653 56.400 -0.149 0.000 0.800 235 E CB -0.052 29.545 29.700 -0.172 0.000 0.746 235 E HN 0.572 nan 8.360 nan 0.000 0.452 236 K N -0.100 120.134 120.400 -0.278 0.000 2.057 236 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 236 K C 2.289 178.814 176.600 -0.125 0.000 1.049 236 K CA 1.573 57.715 56.287 -0.242 0.000 0.931 236 K CB -0.149 32.168 32.500 -0.306 0.000 0.714 236 K HN 0.275 nan 8.250 nan 0.000 0.440 237 M N 0.439 119.983 119.600 -0.093 0.000 2.132 237 M HA -0.126 4.353 4.480 -0.002 0.000 0.263 237 M C 2.203 178.481 176.300 -0.035 0.000 1.065 237 M CA 1.392 56.665 55.300 -0.045 0.000 1.122 237 M CB -0.116 32.472 32.600 -0.019 0.000 1.365 237 M HN 0.007 nan 8.290 nan 0.000 0.411 238 S N 0.713 116.387 115.700 -0.043 0.000 2.383 238 S HA -0.057 4.412 4.470 -0.002 0.000 0.227 238 S C 2.111 176.691 174.600 -0.034 0.000 1.026 238 S CA 1.187 59.369 58.200 -0.030 0.000 0.981 238 S CB -0.384 62.797 63.200 -0.032 0.000 0.818 238 S HN 0.547 nan 8.310 nan 0.000 0.472 239 A N 1.842 124.631 122.820 -0.052 0.000 1.902 239 A HA -0.134 4.184 4.320 -0.002 0.000 0.217 239 A C 2.120 179.685 177.584 -0.032 0.000 1.181 239 A CA 1.371 53.381 52.037 -0.046 0.000 0.623 239 A CB -0.475 18.486 19.000 -0.065 0.000 0.818 239 A HN 0.275 nan 8.150 nan 0.000 0.443 240 E N 0.027 120.208 120.200 -0.033 0.000 2.072 240 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 240 E C 1.911 178.505 176.600 -0.010 0.000 0.985 240 E CA 0.991 57.379 56.400 -0.019 0.000 0.801 240 E CB -0.406 29.284 29.700 -0.018 0.000 0.750 240 E HN 0.726 nan 8.360 nan 0.000 0.452 241 I N 1.224 121.788 120.570 -0.009 0.000 2.315 241 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 241 I C 2.047 178.162 176.117 -0.004 0.000 1.117 241 I CA 0.682 61.980 61.300 -0.002 0.000 1.404 241 I CB -0.264 37.738 38.000 0.003 0.000 1.071 241 I HN 0.063 nan 8.210 nan 0.000 0.419 242 N N 0.641 119.336 118.700 -0.008 0.000 2.223 242 N HA -0.219 4.520 4.740 -0.002 0.000 0.185 242 N C 1.836 177.340 175.510 -0.009 0.000 1.016 242 N CA 1.233 54.278 53.050 -0.008 0.000 0.863 242 N CB -0.055 38.425 38.487 -0.012 0.000 0.983 242 N HN 0.337 nan 8.380 nan 0.000 0.429 243 E N 1.302 121.497 120.200 -0.009 0.000 2.150 243 E HA -0.010 4.339 4.350 -0.002 0.000 0.193 243 E C 1.950 178.547 176.600 -0.006 0.000 0.985 243 E CA 0.655 57.050 56.400 -0.008 0.000 0.814 243 E CB -0.164 29.533 29.700 -0.005 0.000 0.752 243 E HN 0.327 nan 8.360 nan 0.000 0.466 244 I N 0.101 120.670 120.570 -0.003 0.000 2.179 244 I HA -0.250 3.919 4.170 -0.002 0.000 0.242 244 I C 2.216 178.330 176.117 -0.004 0.000 1.088 244 I CA 0.967 62.267 61.300 0.000 0.000 1.357 244 I CB -0.234 37.768 38.000 0.004 0.000 1.051 244 I HN 0.162 nan 8.210 nan 0.000 0.409 245 I N 0.293 120.860 120.570 -0.004 0.000 2.208 245 I HA -0.337 3.832 4.170 -0.002 0.000 0.245 245 I C 2.802 178.912 176.117 -0.013 0.000 1.097 245 I CA 1.385 62.682 61.300 -0.005 0.000 1.363 245 I CB -0.438 37.560 38.000 -0.003 0.000 1.051 245 I HN 0.219 nan 8.210 nan 0.000 0.413 246 R N 0.813 121.303 120.500 -0.017 0.000 2.070 246 R HA -0.153 4.186 4.340 -0.002 0.000 0.233 246 R C 2.298 178.569 176.300 -0.049 0.000 1.137 246 R CA 1.750 57.834 56.100 -0.027 0.000 0.945 246 R CB -0.216 30.070 30.300 -0.022 0.000 0.845 246 R HN 0.156 nan 8.270 nan 0.000 0.430 247 V N 1.497 121.381 119.914 -0.050 0.000 2.490 247 V HA -0.218 3.901 4.120 -0.002 0.000 0.250 247 V C 2.317 178.352 176.094 -0.098 0.000 1.061 247 V CA 1.457 63.702 62.300 -0.092 0.000 1.064 247 V CB -0.372 31.425 31.823 -0.044 0.000 0.670 247 V HN 0.357 nan 8.190 nan 0.000 0.461 248 L N -0.406 120.794 121.223 -0.038 0.000 2.261 248 L HA -0.219 4.120 4.340 -0.002 0.000 0.216 248 L C 2.346 179.221 176.870 0.007 0.000 1.114 248 L CA 1.449 56.286 54.840 -0.005 0.000 0.777 248 L CB -0.366 41.699 42.059 0.010 0.000 0.910 248 L HN 0.438 nan 8.230 nan 0.000 0.440 249 Q N -0.693 119.092 119.800 -0.026 0.000 2.319 249 Q HA 0.189 4.528 4.340 -0.002 0.000 0.202 249 Q C 0.201 176.172 176.000 -0.048 0.000 0.896 249 Q CA -0.198 55.593 55.803 -0.019 0.000 0.942 249 Q CB 0.486 29.210 28.738 -0.023 0.000 1.083 249 Q HN 0.442 nan 8.270 nan 0.000 0.510 250 L N 1.816 122.966 121.223 -0.122 0.000 2.426 250 L HA 0.139 4.478 4.340 -0.002 0.000 0.271 250 L C 0.746 177.590 176.870 -0.043 0.000 1.169 250 L CA 0.064 54.791 54.840 -0.189 0.000 0.836 250 L CB 0.402 42.122 42.059 -0.565 0.000 1.112 250 L HN 0.141 nan 8.230 nan 0.000 0.465 251 T N -1.013 113.547 114.554 0.010 0.000 2.762 251 T HA 0.714 5.063 4.350 -0.002 0.000 0.272 251 T C -0.330 174.432 174.700 0.103 0.000 0.982 251 T CA -0.808 61.318 62.100 0.043 0.000 1.013 251 T CB 1.930 70.759 68.868 -0.066 0.000 1.309 251 T HN 0.483 nan 8.240 nan 0.000 0.572 252 S N -1.128 114.614 115.700 0.070 0.000 2.556 252 S HA 0.361 4.830 4.470 -0.002 0.000 0.271 252 S C -0.449 174.319 174.600 0.280 0.000 1.135 252 S CA -0.817 57.466 58.200 0.138 0.000 0.858 252 S CB 1.342 64.501 63.200 -0.068 0.000 1.114 252 S HN 0.795 nan 8.310 nan 0.000 0.468 253 W N 2.703 124.030 121.300 0.046 0.000 2.363 253 W HA -0.090 4.569 4.660 -0.001 0.000 0.296 253 W C 1.802 178.372 176.519 0.084 0.000 1.212 253 W CA 1.600 58.973 57.345 0.047 0.000 1.260 253 W CB -0.560 28.912 29.460 0.020 0.000 1.131 253 W HN 0.891 nan 8.180 nan 0.000 0.530 254 D N -0.331 120.278 120.400 0.348 0.000 2.392 254 D HA -0.170 4.469 4.640 -0.002 0.000 0.228 254 D C 1.071 177.567 176.300 0.327 0.000 1.003 254 D CA 0.991 55.177 54.000 0.310 0.000 0.917 254 D CB -0.901 40.088 40.800 0.315 0.000 0.890 254 D HN 0.273 nan 8.370 nan 0.000 0.532 255 E N -0.117 120.233 120.200 0.251 0.000 2.481 255 E HA 0.000 4.349 4.350 -0.002 0.000 0.195 255 E C -0.180 176.494 176.600 0.124 0.000 1.047 255 E CA 0.083 56.584 56.400 0.168 0.000 0.867 255 E CB 0.172 29.979 29.700 0.179 0.000 0.858 255 E HN 0.317 nan 8.360 nan 0.000 0.513 256 D N 0.545 121.053 120.400 0.180 0.000 2.304 256 D HA 0.298 4.937 4.640 -0.002 0.000 0.247 256 D C -0.482 176.000 176.300 0.303 0.000 1.089 256 D CA 0.006 54.135 54.000 0.215 0.000 0.910 256 D CB 1.338 42.265 40.800 0.211 0.000 1.199 256 D HN 0.011 nan 8.370 nan 0.000 0.426 257 A N 2.756 125.721 122.820 0.242 0.000 2.318 257 A HA 0.771 5.090 4.320 -0.002 0.000 0.324 257 A C -0.839 176.911 177.584 0.277 0.000 1.170 257 A CA -0.734 51.379 52.037 0.127 0.000 0.810 257 A CB 1.007 20.047 19.000 0.065 0.000 1.198 257 A HN 0.600 nan 8.150 nan 0.000 0.484 258 W N 0.000 121.380 121.300 0.133 0.000 2.388 258 W HA 0.000 4.659 4.660 -0.002 0.000 0.303 258 W CA 0.000 57.429 57.345 0.141 0.000 1.226 258 W CB 0.000 29.515 29.460 0.092 0.000 1.126 258 W HN 0.000 nan 8.180 nan 0.000 0.535