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 3pg9_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIVVLKPGST EEDIRKVVKL AESYNLKCHI SKGQERTVIG IIGDDRYVVA DATA SEQUENCE DKFESLDCVE SVVRVLKPYK LVSREFHPED TVIDLGDVKI GNGYFTIIAG DATA SEQUENCE PCSVEGREML METAHFLSEL GVKVLRGGAY KPRTSPYSFQ GLGEKGLEYL DATA SEQUENCE REAADKYGMY VVTEALGEDD LPKVAEYADI IQIGARNAQN FRLLSKAGSY DATA SEQUENCE NKPVLLKRGF MNTIEEFLLS AEYIANSGNT KIILCERGIR TFEKATRNTL DATA SEQUENCE DISAVPIIRK ESHLPILVDP SHSGGRRDLV IPLSRAAIAV GAHGIIVEVH DATA SEQUENCE PEPEKALSDG KQSLDFELFK ELVQEMKKLA DALGVKVN 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 0.000 176.190 176.300 -0.183 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.202 0.000 0.988 1 M CB 0.000 32.408 32.600 -0.320 0.000 1.302 2 I N 3.456 123.937 120.570 -0.149 0.000 2.436 2 I HA 0.511 4.682 4.170 0.001 0.000 0.289 2 I C -0.927 175.126 176.117 -0.108 0.000 1.010 2 I CA -0.971 60.264 61.300 -0.109 0.000 1.098 2 I CB 1.991 39.953 38.000 -0.063 0.000 1.266 2 I HN 0.291 nan 8.210 nan 0.000 0.434 3 V N 7.321 127.178 119.914 -0.095 0.000 2.334 3 V HA 0.282 4.403 4.120 0.001 0.000 0.281 3 V C 0.047 176.136 176.094 -0.009 0.000 1.016 3 V CA -0.675 61.593 62.300 -0.054 0.000 0.832 3 V CB 1.756 33.552 31.823 -0.046 0.000 0.999 3 V HN 0.382 nan 8.190 nan 0.000 0.439 4 V N 6.754 126.669 119.914 0.002 0.000 2.406 4 V HA 0.364 4.485 4.120 0.001 0.000 0.272 4 V C 0.231 176.339 176.094 0.024 0.000 1.043 4 V CA -0.396 61.910 62.300 0.011 0.000 0.915 4 V CB 1.219 33.047 31.823 0.008 0.000 0.988 4 V HN 0.602 nan 8.190 nan 0.000 0.466 5 L N 4.662 125.901 121.223 0.026 0.000 2.350 5 L HA 0.412 4.753 4.340 0.001 0.000 0.275 5 L C 0.717 177.601 176.870 0.024 0.000 1.099 5 L CA -0.612 54.246 54.840 0.031 0.000 0.808 5 L CB 0.783 42.861 42.059 0.032 0.000 1.149 5 L HN 0.574 nan 8.230 nan 0.000 0.442 6 K N 3.259 123.674 120.400 0.025 0.000 2.489 6 K HA 0.102 4.423 4.320 0.001 0.000 0.278 6 K C -2.155 174.455 176.600 0.018 0.000 1.000 6 K CA -1.388 54.911 56.287 0.020 0.000 1.012 6 K CB 0.045 32.557 32.500 0.020 0.000 0.903 6 K HN 0.317 nan 8.250 nan 0.000 0.485 7 P HA -0.127 nan 4.420 nan 0.000 0.264 7 P C 0.557 177.865 177.300 0.013 0.000 1.179 7 P CA 0.705 63.812 63.100 0.013 0.000 0.763 7 P CB 0.407 32.113 31.700 0.011 0.000 0.806 8 G N 1.398 110.205 108.800 0.012 0.000 2.141 8 G HA2 -0.228 3.733 3.960 0.001 0.000 0.242 8 G HA3 -0.228 3.733 3.960 0.001 0.000 0.242 8 G C 0.306 175.214 174.900 0.013 0.000 0.982 8 G CA 0.002 45.109 45.100 0.011 0.000 0.662 8 G HN 0.616 nan 8.290 nan 0.000 0.527 9 S N 1.028 116.737 115.700 0.016 0.000 2.562 9 S HA 0.521 4.992 4.470 0.001 0.000 0.281 9 S C 1.075 175.685 174.600 0.017 0.000 1.333 9 S CA 0.529 58.740 58.200 0.018 0.000 1.052 9 S CB 1.070 64.284 63.200 0.023 0.000 0.884 9 S HN 1.158 nan 8.310 nan 0.000 0.506 10 T N 0.144 114.707 114.554 0.016 0.000 2.810 10 T HA 0.356 4.707 4.350 0.001 0.000 0.277 10 T C 1.010 175.721 174.700 0.017 0.000 0.973 10 T CA -0.561 61.548 62.100 0.015 0.000 0.949 10 T CB 0.530 69.406 68.868 0.012 0.000 1.075 10 T HN 0.474 nan 8.240 nan 0.000 0.537 11 E N -0.389 119.821 120.200 0.015 0.000 2.204 11 E HA -0.088 4.263 4.350 0.001 0.000 0.194 11 E C 1.978 178.589 176.600 0.018 0.000 0.989 11 E CA 0.881 57.291 56.400 0.017 0.000 0.824 11 E CB -0.178 29.531 29.700 0.014 0.000 0.756 11 E HN 0.684 nan 8.360 nan 0.000 0.477 12 E N 0.352 120.561 120.200 0.015 0.000 2.107 12 E HA -0.155 4.196 4.350 0.001 0.000 0.191 12 E C 1.121 177.732 176.600 0.018 0.000 0.982 12 E CA 0.935 57.343 56.400 0.014 0.000 0.809 12 E CB 0.046 29.752 29.700 0.010 0.000 0.756 12 E HN 0.342 nan 8.360 nan 0.000 0.459 13 D N 0.612 121.025 120.400 0.021 0.000 2.097 13 D HA -0.140 4.501 4.640 0.001 0.000 0.195 13 D C 2.153 178.476 176.300 0.038 0.000 0.989 13 D CA 0.784 54.800 54.000 0.027 0.000 0.827 13 D CB -0.255 40.561 40.800 0.028 0.000 0.966 13 D HN 0.278 nan 8.370 nan 0.000 0.456 14 I N 0.911 121.503 120.570 0.037 0.000 2.208 14 I HA -0.256 3.915 4.170 0.001 0.000 0.245 14 I C 2.551 178.697 176.117 0.048 0.000 1.097 14 I CA 1.063 62.390 61.300 0.045 0.000 1.363 14 I CB -0.192 37.830 38.000 0.038 0.000 1.051 14 I HN -0.077 nan 8.210 nan 0.000 0.413 15 R N 0.857 121.378 120.500 0.035 0.000 2.120 15 R HA -0.152 4.188 4.340 0.001 0.000 0.234 15 R C 2.280 178.598 176.300 0.030 0.000 1.123 15 R CA 1.136 57.254 56.100 0.031 0.000 0.975 15 R CB -0.244 30.068 30.300 0.020 0.000 0.866 15 R HN 0.411 nan 8.270 nan 0.000 0.446 16 K N 0.240 120.657 120.400 0.028 0.000 2.032 16 K HA -0.123 4.198 4.320 0.001 0.000 0.209 16 K C 2.106 178.728 176.600 0.037 0.000 1.048 16 K CA 1.560 57.858 56.287 0.019 0.000 0.927 16 K CB -0.210 32.299 32.500 0.014 0.000 0.712 16 K HN -0.010 nan 8.250 nan 0.000 0.441 17 V N 1.156 121.120 119.914 0.082 0.000 2.343 17 V HA -0.226 3.894 4.120 0.001 0.000 0.247 17 V C 2.312 178.517 176.094 0.185 0.000 1.051 17 V CA 1.530 63.932 62.300 0.170 0.000 1.036 17 V CB -0.377 31.561 31.823 0.193 0.000 0.654 17 V HN 0.099 nan 8.190 nan 0.000 0.451 18 V N 0.309 120.293 119.914 0.116 0.000 2.295 18 V HA -0.273 3.848 4.120 0.001 0.000 0.246 18 V C 2.946 179.089 176.094 0.081 0.000 1.049 18 V CA 2.638 64.998 62.300 0.100 0.000 1.024 18 V CB -1.261 30.601 31.823 0.066 0.000 0.648 18 V HN 0.678 nan 8.190 nan 0.000 0.447 19 K N 0.021 120.448 120.400 0.044 0.000 2.032 19 K HA -0.207 4.114 4.320 0.001 0.000 0.209 19 K C 2.114 178.706 176.600 -0.013 0.000 1.048 19 K CA 2.042 58.334 56.287 0.008 0.000 0.927 19 K CB -1.107 31.385 32.500 -0.014 0.000 0.712 19 K HN 0.358 nan 8.250 nan 0.000 0.441 20 L N 0.630 121.837 121.223 -0.026 0.000 2.012 20 L HA -0.022 4.319 4.340 0.001 0.000 0.210 20 L C 2.754 179.660 176.870 0.060 0.000 1.073 20 L CA 2.540 57.311 54.840 -0.115 0.000 0.748 20 L CB -1.007 40.876 42.059 -0.294 0.000 0.891 20 L HN 0.435 nan 8.230 nan 0.000 0.431 21 A N -1.023 121.974 122.820 0.295 0.000 1.908 21 A HA -0.214 4.107 4.320 0.001 0.000 0.218 21 A C 2.193 179.923 177.584 0.243 0.000 1.181 21 A CA 1.898 54.200 52.037 0.442 0.000 0.627 21 A CB -0.930 18.266 19.000 0.328 0.000 0.818 21 A HN 0.509 nan 8.150 nan 0.000 0.445 22 E N -0.162 120.108 120.200 0.117 0.000 2.153 22 E HA -0.159 4.192 4.350 0.001 0.000 0.194 22 E C 2.482 179.089 176.600 0.011 0.000 0.988 22 E CA 1.294 57.728 56.400 0.057 0.000 0.811 22 E CB -0.745 28.971 29.700 0.026 0.000 0.746 22 E HN 1.013 nan 8.360 nan 0.000 0.466 23 S N -0.402 115.257 115.700 -0.069 0.000 2.469 23 S HA -0.148 4.323 4.470 0.001 0.000 0.238 23 S C 1.363 175.810 174.600 -0.254 0.000 0.998 23 S CA 0.911 58.987 58.200 -0.206 0.000 0.957 23 S CB -0.448 62.543 63.200 -0.347 0.000 0.764 23 S HN 0.553 nan 8.310 nan 0.000 0.514 24 Y N 1.875 122.197 120.300 0.036 0.000 2.524 24 Y HA 0.434 4.985 4.550 0.003 0.000 0.266 24 Y C 1.108 177.028 175.900 0.032 0.000 1.180 24 Y CA -0.871 57.256 58.100 0.046 0.000 1.244 24 Y CB -0.576 37.938 38.460 0.091 0.000 1.125 24 Y HN 0.309 nan 8.280 nan 0.000 0.524 25 N N 1.005 119.779 118.700 0.123 0.000 2.754 25 N HA -0.204 4.537 4.740 0.001 0.000 0.248 25 N C -1.017 174.539 175.510 0.077 0.000 1.093 25 N CA 0.321 53.417 53.050 0.077 0.000 0.699 25 N CB -1.023 37.499 38.487 0.058 0.000 1.016 25 N HN 0.328 nan 8.380 nan 0.000 0.552 26 L N 0.123 121.409 121.223 0.105 0.000 2.313 26 L HA 0.539 4.880 4.340 0.001 0.000 0.268 26 L C 0.527 177.422 176.870 0.042 0.000 1.010 26 L CA -0.771 54.109 54.840 0.065 0.000 0.814 26 L CB 1.653 43.766 42.059 0.089 0.000 1.304 26 L HN -0.030 nan 8.230 nan 0.000 0.441 27 K N -0.440 119.954 120.400 -0.011 0.000 2.303 27 K HA 0.730 5.051 4.320 0.001 0.000 0.233 27 K C -1.434 175.125 176.600 -0.068 0.000 1.046 27 K CA -0.493 55.778 56.287 -0.026 0.000 0.895 27 K CB 1.875 34.350 32.500 -0.041 0.000 1.220 27 K HN 0.446 nan 8.250 nan 0.000 0.470 28 C N 0.192 119.461 119.300 -0.052 0.000 2.797 28 C HA 0.436 4.897 4.460 0.001 0.000 0.306 28 C C -1.104 173.911 174.990 0.043 0.000 1.207 28 C CA -0.789 58.204 59.018 -0.042 0.000 1.507 28 C CB 0.862 28.623 27.740 0.033 0.000 2.028 28 C HN 0.766 nan 8.230 nan 0.000 0.475 29 H N 1.196 120.265 119.070 -0.002 0.000 2.547 29 H HA 0.551 5.107 4.556 -0.001 0.000 0.342 29 H C -0.770 174.557 175.328 -0.001 0.000 1.048 29 H CA -0.507 55.539 56.048 -0.003 0.000 1.204 29 H CB 1.249 31.005 29.762 -0.009 0.000 1.493 29 H HN 0.475 nan 8.280 nan 0.000 0.511 30 I N 2.458 123.102 120.570 0.122 0.000 2.321 30 I HA 0.135 4.306 4.170 0.001 0.000 0.291 30 I C 0.026 176.166 176.117 0.040 0.000 0.998 30 I CA -0.187 61.153 61.300 0.066 0.000 1.227 30 I CB 1.467 39.497 38.000 0.050 0.000 1.368 30 I HN 0.396 nan 8.210 nan 0.000 0.466 31 S N 6.815 122.534 115.700 0.033 0.000 2.669 31 S HA 0.380 4.851 4.470 0.001 0.000 0.315 31 S C -0.481 174.127 174.600 0.014 0.000 1.106 31 S CA -0.816 57.395 58.200 0.018 0.000 1.107 31 S CB 0.338 63.549 63.200 0.018 0.000 0.990 31 S HN 0.490 nan 8.310 nan 0.000 0.471 32 K N 3.837 124.243 120.400 0.010 0.000 2.257 32 K HA 0.377 4.698 4.320 0.001 0.000 0.270 32 K C 0.842 177.445 176.600 0.006 0.000 1.098 32 K CA -0.456 55.836 56.287 0.009 0.000 0.943 32 K CB 1.012 33.517 32.500 0.009 0.000 1.316 32 K HN 0.677 nan 8.250 nan 0.000 0.447 33 G N 0.921 109.725 108.800 0.007 0.000 2.535 33 G HA2 -0.071 3.890 3.960 0.001 0.000 0.282 33 G HA3 -0.071 3.890 3.960 0.001 0.000 0.282 33 G C 0.674 175.577 174.900 0.005 0.000 1.350 33 G CA -0.150 44.953 45.100 0.005 0.000 1.039 33 G HN 0.519 nan 8.290 nan 0.000 0.509 34 Q N -1.041 118.762 119.800 0.004 0.000 2.119 34 Q HA -0.026 4.315 4.340 0.001 0.000 0.201 34 Q C 1.964 177.968 176.000 0.005 0.000 0.972 34 Q CA 2.380 58.185 55.803 0.004 0.000 0.847 34 Q CB 0.044 28.784 28.738 0.003 0.000 0.903 34 Q HN 0.750 nan 8.270 nan 0.000 0.433 35 E N -1.460 118.744 120.200 0.006 0.000 2.441 35 E HA 0.201 4.552 4.350 0.001 0.000 0.212 35 E C -0.104 176.501 176.600 0.008 0.000 0.840 35 E CA -0.167 56.237 56.400 0.007 0.000 1.143 35 E CB 0.968 30.672 29.700 0.006 0.000 1.153 35 E HN -0.052 nan 8.360 nan 0.000 0.539 36 R N 0.917 121.422 120.500 0.008 0.000 2.807 36 R HA 0.439 4.780 4.340 0.001 0.000 0.276 36 R C -0.741 175.566 176.300 0.011 0.000 0.979 36 R CA -0.432 55.674 56.100 0.010 0.000 0.928 36 R CB 1.851 32.156 30.300 0.010 0.000 1.191 36 R HN -0.124 nan 8.270 nan 0.000 0.471 37 T N 1.459 116.022 114.554 0.014 0.000 2.767 37 T HA 0.402 4.753 4.350 0.001 0.000 0.284 37 T C -0.239 174.472 174.700 0.017 0.000 0.973 37 T CA -0.375 61.735 62.100 0.016 0.000 0.996 37 T CB 1.174 70.054 68.868 0.019 0.000 0.927 37 T HN 0.104 nan 8.240 nan 0.000 0.456 38 V N 5.432 125.356 119.914 0.016 0.000 2.448 38 V HA 0.497 4.618 4.120 0.001 0.000 0.295 38 V C -0.225 175.880 176.094 0.018 0.000 1.025 38 V CA -0.825 61.482 62.300 0.013 0.000 0.859 38 V CB 1.588 33.416 31.823 0.008 0.000 0.988 38 V HN 0.790 nan 8.190 nan 0.000 0.431 39 I N 4.134 124.710 120.570 0.011 0.000 2.355 39 I HA 0.501 4.672 4.170 0.001 0.000 0.288 39 I C 0.898 177.003 176.117 -0.021 0.000 0.999 39 I CA -0.292 61.016 61.300 0.014 0.000 1.163 39 I CB 1.596 39.611 38.000 0.025 0.000 1.316 39 I HN 0.706 nan 8.210 nan 0.000 0.454 40 G N 6.733 115.531 108.800 -0.004 0.000 2.370 40 G HA2 0.552 4.513 3.960 0.001 0.000 0.272 40 G HA3 0.552 4.513 3.960 0.001 0.000 0.272 40 G C -0.592 174.239 174.900 -0.114 0.000 1.208 40 G CA -0.333 44.737 45.100 -0.050 0.000 0.856 40 G HN 0.393 nan 8.290 nan 0.000 0.500 41 I N 3.182 123.654 120.570 -0.163 0.000 2.315 41 I HA 0.222 4.393 4.170 0.001 0.000 0.291 41 I C -0.120 175.885 176.117 -0.186 0.000 1.006 41 I CA -0.621 60.570 61.300 -0.181 0.000 1.265 41 I CB 1.435 39.284 38.000 -0.252 0.000 1.387 41 I HN 0.182 nan 8.210 nan 0.000 0.475 42 I N 5.717 126.165 120.570 -0.204 0.000 2.359 42 I HA 0.796 4.967 4.170 0.001 0.000 0.294 42 I C 0.713 176.754 176.117 -0.127 0.000 0.987 42 I CA -0.207 60.964 61.300 -0.216 0.000 1.225 42 I CB 0.369 38.154 38.000 -0.359 0.000 1.366 42 I HN 0.749 nan 8.210 nan 0.000 0.466 43 G N 5.405 114.141 108.800 -0.107 0.000 2.347 43 G HA2 -0.056 3.905 3.960 0.001 0.000 0.341 43 G HA3 -0.056 3.905 3.960 0.001 0.000 0.341 43 G C -1.484 173.362 174.900 -0.091 0.000 1.287 43 G CA -0.925 44.129 45.100 -0.078 0.000 0.984 43 G HN 0.551 nan 8.290 nan 0.000 0.526 44 D N 0.693 121.038 120.400 -0.090 0.000 2.365 44 D HA 0.458 5.099 4.640 0.001 0.000 0.237 44 D C 0.573 176.789 176.300 -0.141 0.000 1.190 44 D CA 0.146 54.069 54.000 -0.129 0.000 0.867 44 D CB 0.815 41.529 40.800 -0.143 0.000 1.050 44 D HN 0.482 nan 8.370 nan 0.000 0.491 45 D N 2.529 122.836 120.400 -0.155 0.000 2.563 45 D HA 0.046 4.687 4.640 0.001 0.000 0.237 45 D C 1.099 177.311 176.300 -0.148 0.000 1.282 45 D CA -0.274 53.637 54.000 -0.148 0.000 0.816 45 D CB -0.033 40.675 40.800 -0.153 0.000 1.066 45 D HN 0.271 nan 8.370 nan 0.000 0.501 46 R N -0.088 120.295 120.500 -0.195 0.000 2.113 46 R HA -0.167 4.174 4.340 0.001 0.000 0.244 46 R C 0.918 177.257 176.300 0.065 0.000 1.142 46 R CA 1.498 57.511 56.100 -0.145 0.000 0.953 46 R CB -0.484 29.635 30.300 -0.301 0.000 0.860 46 R HN 0.188 nan 8.270 nan 0.000 0.438 47 Y N 0.054 120.296 120.300 -0.098 0.000 2.529 47 Y HA 0.136 4.686 4.550 0.001 0.000 0.290 47 Y C 0.472 176.312 175.900 -0.100 0.000 1.177 47 Y CA -0.778 57.273 58.100 -0.082 0.000 1.305 47 Y CB -0.080 38.340 38.460 -0.066 0.000 1.047 47 Y HN -0.207 nan 8.280 nan 0.000 0.522 48 V N 3.084 122.993 119.914 -0.009 0.000 2.389 48 V HA 0.130 4.251 4.120 0.001 0.000 0.264 48 V C 0.530 176.545 176.094 -0.131 0.000 1.049 48 V CA -1.206 60.986 62.300 -0.180 0.000 0.932 48 V CB 0.432 32.041 31.823 -0.357 0.000 1.011 48 V HN 0.066 nan 8.190 nan 0.000 0.475 49 V N 3.520 123.381 119.914 -0.088 0.000 3.139 49 V HA 0.472 4.593 4.120 0.001 0.000 0.307 49 V C 1.268 177.378 176.094 0.026 0.000 1.095 49 V CA 0.585 62.874 62.300 -0.019 0.000 1.160 49 V CB 0.707 32.536 31.823 0.011 0.000 1.003 49 V HN 0.862 nan 8.190 nan 0.000 0.489 50 A N 0.555 123.413 122.820 0.062 0.000 2.238 50 A HA 0.132 4.453 4.320 0.001 0.000 0.210 50 A C 1.413 179.105 177.584 0.180 0.000 1.179 50 A CA 0.692 52.812 52.037 0.139 0.000 0.827 50 A CB -0.740 18.297 19.000 0.061 0.000 0.856 50 A HN 0.991 nan 8.150 nan 0.000 0.488 51 D N 0.816 121.282 120.400 0.110 0.000 2.126 51 D HA -0.202 4.439 4.640 0.001 0.000 0.190 51 D C 1.827 178.173 176.300 0.076 0.000 1.001 51 D CA 1.699 55.747 54.000 0.081 0.000 0.841 51 D CB -0.088 40.745 40.800 0.055 0.000 0.949 51 D HN 0.403 nan 8.370 nan 0.000 0.446 52 K N -0.721 119.712 120.400 0.055 0.000 2.147 52 K HA -0.093 4.228 4.320 0.001 0.000 0.205 52 K C 2.049 178.570 176.600 -0.132 0.000 1.049 52 K CA 0.738 56.988 56.287 -0.062 0.000 0.936 52 K CB -0.199 32.234 32.500 -0.113 0.000 0.722 52 K HN 0.203 nan 8.250 nan 0.000 0.446 53 F N 1.384 121.370 119.950 0.061 0.000 2.234 53 F HA -0.052 4.475 4.527 -0.000 0.000 0.296 53 F C 2.088 177.904 175.800 0.027 0.000 1.089 53 F CA 0.959 58.985 58.000 0.043 0.000 1.343 53 F CB -0.121 38.897 39.000 0.029 0.000 1.040 53 F HN 0.025 nan 8.300 nan 0.000 0.498 54 E N -0.101 120.217 120.200 0.197 0.000 2.208 54 E HA -0.131 4.220 4.350 0.001 0.000 0.193 54 E C 2.224 178.866 176.600 0.071 0.000 0.988 54 E CA 1.257 57.725 56.400 0.114 0.000 0.828 54 E CB -0.204 29.549 29.700 0.089 0.000 0.763 54 E HN 0.387 nan 8.360 nan 0.000 0.478 55 S N 0.616 116.347 115.700 0.053 0.000 2.461 55 S HA -0.009 4.461 4.470 0.001 0.000 0.228 55 S C 1.096 175.708 174.600 0.021 0.000 1.005 55 S CA -0.040 58.176 58.200 0.027 0.000 0.942 55 S CB -0.340 62.867 63.200 0.011 0.000 0.776 55 S HN 0.058 nan 8.310 nan 0.000 0.514 56 L N 2.213 123.451 121.223 0.026 0.000 2.514 56 L HA 0.103 4.444 4.340 0.001 0.000 0.280 56 L C 1.672 178.560 176.870 0.029 0.000 1.223 56 L CA 0.270 55.123 54.840 0.022 0.000 0.864 56 L CB 0.179 42.258 42.059 0.033 0.000 1.118 56 L HN 0.218 nan 8.230 nan 0.000 0.494 57 D N 0.849 121.262 120.400 0.021 0.000 2.224 57 D HA -0.145 4.496 4.640 0.001 0.000 0.205 57 D C 1.902 178.218 176.300 0.026 0.000 0.965 57 D CA 1.183 55.196 54.000 0.021 0.000 0.852 57 D CB 0.241 41.049 40.800 0.014 0.000 0.947 57 D HN 0.763 nan 8.370 nan 0.000 0.494 58 C N -0.706 118.612 119.300 0.030 0.000 2.562 58 C HA 0.339 4.800 4.460 0.001 0.000 0.266 58 C C 0.822 175.837 174.990 0.042 0.000 1.382 58 C CA -0.841 58.197 59.018 0.033 0.000 1.742 58 C CB -1.166 26.594 27.740 0.034 0.000 1.812 58 C HN -0.053 nan 8.230 nan 0.000 0.559 59 V N 2.241 122.186 119.914 0.052 0.000 2.432 59 V HA 0.164 4.285 4.120 0.001 0.000 0.271 59 V C 1.281 177.402 176.094 0.045 0.000 1.046 59 V CA 0.433 62.769 62.300 0.061 0.000 0.945 59 V CB 1.049 32.927 31.823 0.092 0.000 0.992 59 V HN 0.531 nan 8.190 nan 0.000 0.471 60 E N 3.584 123.806 120.200 0.037 0.000 2.060 60 E HA 0.011 4.362 4.350 0.001 0.000 0.189 60 E C 0.774 177.391 176.600 0.027 0.000 0.974 60 E CA 0.994 57.411 56.400 0.028 0.000 0.808 60 E CB 0.463 30.176 29.700 0.022 0.000 0.768 60 E HN 0.844 nan 8.360 nan 0.000 0.453 61 S N -1.361 114.355 115.700 0.027 0.000 2.611 61 S HA 0.502 4.973 4.470 0.001 0.000 0.268 61 S C -1.242 173.367 174.600 0.016 0.000 1.156 61 S CA -1.016 57.198 58.200 0.023 0.000 0.817 61 S CB 2.053 65.262 63.200 0.015 0.000 1.122 61 S HN -0.052 nan 8.310 nan 0.000 0.466 62 V N 1.277 121.196 119.914 0.009 0.000 2.577 62 V HA 0.657 4.778 4.120 0.001 0.000 0.303 62 V C -0.886 175.191 176.094 -0.028 0.000 1.042 62 V CA -0.618 61.671 62.300 -0.019 0.000 0.872 62 V CB 1.626 33.441 31.823 -0.012 0.000 0.998 62 V HN 0.854 nan 8.190 nan 0.000 0.423 63 V N 5.185 125.071 119.914 -0.046 0.000 2.417 63 V HA 0.550 4.670 4.120 0.001 0.000 0.291 63 V C 0.023 176.079 176.094 -0.063 0.000 1.024 63 V CA -0.944 61.331 62.300 -0.041 0.000 0.861 63 V CB 1.860 33.665 31.823 -0.030 0.000 0.985 63 V HN 0.754 nan 8.190 nan 0.000 0.436 64 R N 3.280 123.747 120.500 -0.055 0.000 2.438 64 R HA 0.356 4.697 4.340 0.001 0.000 0.287 64 R C 0.521 176.782 176.300 -0.066 0.000 1.077 64 R CA -0.205 55.853 56.100 -0.071 0.000 1.034 64 R CB 1.223 31.489 30.300 -0.057 0.000 0.993 64 R HN 0.539 nan 8.270 nan 0.000 0.459 65 V N 2.791 122.656 119.914 -0.082 0.000 2.599 65 V HA 0.094 4.215 4.120 0.001 0.000 0.237 65 V C 1.242 177.285 176.094 -0.086 0.000 1.081 65 V CA 0.481 62.738 62.300 -0.073 0.000 1.107 65 V CB -0.099 31.681 31.823 -0.072 0.000 0.808 65 V HN 0.502 nan 8.190 nan 0.000 0.486 66 L N 2.205 123.362 121.223 -0.109 0.000 2.410 66 L HA 0.214 4.555 4.340 0.001 0.000 0.273 66 L C 0.348 177.113 176.870 -0.175 0.000 1.152 66 L CA -0.281 54.476 54.840 -0.138 0.000 0.855 66 L CB 0.331 42.301 42.059 -0.148 0.000 1.129 66 L HN 0.179 nan 8.230 nan 0.000 0.463 67 K N 4.729 124.976 120.400 -0.255 0.000 2.485 67 K HA 0.044 4.365 4.320 0.001 0.000 0.277 67 K C -1.464 174.893 176.600 -0.404 0.000 0.990 67 K CA -1.337 54.696 56.287 -0.424 0.000 0.994 67 K CB 0.387 32.391 32.500 -0.827 0.000 0.906 67 K HN 0.355 nan 8.250 nan 0.000 0.488 68 P HA -0.083 nan 4.420 nan 0.000 0.237 68 P C -0.329 177.030 177.300 0.099 0.000 1.178 68 P CA 0.913 63.998 63.100 -0.025 0.000 0.766 68 P CB 0.000 31.748 31.700 0.080 0.000 0.876 69 Y N -2.241 118.102 120.300 0.071 0.000 2.528 69 Y HA 0.675 5.226 4.550 0.002 0.000 0.335 69 Y C 1.306 177.212 175.900 0.011 0.000 1.093 69 Y CA -1.122 57.026 58.100 0.078 0.000 1.134 69 Y CB 1.337 39.819 38.460 0.037 0.000 1.253 69 Y HN -0.383 nan 8.280 nan 0.000 0.478 70 K N 0.606 121.086 120.400 0.134 0.000 2.826 70 K HA 0.268 4.589 4.320 0.001 0.000 0.195 70 K C 1.264 177.834 176.600 -0.050 0.000 1.516 70 K CA 0.221 56.462 56.287 -0.077 0.000 1.213 70 K CB 0.144 32.440 32.500 -0.340 0.000 1.762 70 K HN 0.866 nan 8.250 nan 0.000 0.583 71 L N 2.216 123.417 121.223 -0.036 0.000 2.083 71 L HA -0.107 4.234 4.340 0.001 0.000 0.209 71 L C 2.193 179.244 176.870 0.302 0.000 1.083 71 L CA 1.489 56.380 54.840 0.084 0.000 0.752 71 L CB -0.367 41.731 42.059 0.066 0.000 0.899 71 L HN 0.186 nan 8.230 nan 0.000 0.433 72 V N -3.674 116.336 119.914 0.160 0.000 3.649 72 V HA 0.123 4.244 4.120 0.001 0.000 0.275 72 V C 1.181 177.251 176.094 -0.039 0.000 1.281 72 V CA -0.077 62.180 62.300 -0.073 0.000 1.143 72 V CB -0.630 31.061 31.823 -0.220 0.000 0.892 72 V HN 0.363 nan 8.190 nan 0.000 0.441 73 S N 0.286 116.166 115.700 0.300 0.000 2.565 73 S HA 0.359 4.830 4.470 0.001 0.000 0.276 73 S C 0.959 175.833 174.600 0.456 0.000 1.326 73 S CA -0.126 58.291 58.200 0.361 0.000 1.045 73 S CB 1.571 64.990 63.200 0.365 0.000 0.918 73 S HN 0.540 nan 8.310 nan 0.000 0.505 74 R N 1.124 121.827 120.500 0.340 0.000 2.148 74 R HA -0.080 4.261 4.340 0.001 0.000 0.223 74 R C 2.121 178.563 176.300 0.236 0.000 1.088 74 R CA 1.452 57.745 56.100 0.322 0.000 0.985 74 R CB -0.291 30.140 30.300 0.217 0.000 0.880 74 R HN 0.949 nan 8.270 nan 0.000 0.451 75 E N -0.518 119.813 120.200 0.218 0.000 2.160 75 E HA -0.233 4.118 4.350 0.001 0.000 0.195 75 E C 1.284 178.000 176.600 0.192 0.000 0.991 75 E CA 1.247 57.745 56.400 0.162 0.000 0.810 75 E CB -0.088 29.692 29.700 0.134 0.000 0.742 75 E HN 0.447 nan 8.360 nan 0.000 0.466 76 F N -0.469 119.550 119.950 0.115 0.000 2.714 76 F HA 0.119 4.647 4.527 0.001 0.000 0.294 76 F C 0.674 176.548 175.800 0.124 0.000 1.120 76 F CA 0.439 58.499 58.000 0.100 0.000 1.398 76 F CB 0.723 39.787 39.000 0.107 0.000 1.120 76 F HN -0.024 nan 8.300 nan 0.000 0.589 77 H N 2.031 121.079 119.070 -0.037 0.000 2.596 77 H HA 0.270 4.826 4.556 0.001 0.000 0.240 77 H C -2.274 172.974 175.328 -0.132 0.000 1.406 77 H CA -1.578 54.323 56.048 -0.246 0.000 1.504 77 H CB 1.093 30.622 29.762 -0.387 0.000 1.688 77 H HN -0.000 nan 8.280 nan 0.000 0.546 78 P HA -0.095 nan 4.420 nan 0.000 0.222 78 P C 0.528 177.791 177.300 -0.061 0.000 1.147 78 P CA 0.652 63.721 63.100 -0.052 0.000 0.790 78 P CB 0.646 32.298 31.700 -0.079 0.000 0.780 79 E N 1.261 121.323 120.200 -0.231 0.000 2.338 79 E HA 0.034 4.385 4.350 0.001 0.000 0.272 79 E C -0.392 176.242 176.600 0.055 0.000 1.029 79 E CA -0.664 55.655 56.400 -0.135 0.000 0.872 79 E CB 0.226 29.776 29.700 -0.250 0.000 1.015 79 E HN -0.009 nan 8.360 nan 0.000 0.417 80 D N 3.291 123.750 120.400 0.099 0.000 2.455 80 D HA 0.017 4.658 4.640 0.001 0.000 0.241 80 D C -0.520 175.874 176.300 0.157 0.000 1.138 80 D CA 0.508 54.601 54.000 0.155 0.000 0.877 80 D CB 1.004 41.868 40.800 0.107 0.000 1.187 80 D HN 0.294 nan 8.370 nan 0.000 0.451 81 T N 1.496 116.168 114.554 0.196 0.000 2.780 81 T HA 0.340 4.690 4.350 0.001 0.000 0.294 81 T C 0.039 174.755 174.700 0.028 0.000 0.949 81 T CA -0.479 61.699 62.100 0.130 0.000 1.074 81 T CB 0.785 69.759 68.868 0.175 0.000 0.910 81 T HN -0.010 nan 8.240 nan 0.000 0.501 82 V N 5.619 125.541 119.914 0.013 0.000 2.376 82 V HA 0.329 4.450 4.120 0.001 0.000 0.287 82 V C -0.105 175.960 176.094 -0.049 0.000 1.015 82 V CA -0.990 61.296 62.300 -0.024 0.000 0.834 82 V CB 1.421 33.254 31.823 0.015 0.000 1.001 82 V HN 0.742 nan 8.190 nan 0.000 0.428 83 I N 3.618 124.139 120.570 -0.081 0.000 2.406 83 I HA 0.196 4.366 4.170 0.001 0.000 0.293 83 I C 0.260 176.295 176.117 -0.138 0.000 1.101 83 I CA 0.199 61.442 61.300 -0.095 0.000 1.334 83 I CB 0.499 38.441 38.000 -0.098 0.000 1.421 83 I HN 0.614 nan 8.210 nan 0.000 0.513 84 D N 6.803 127.130 120.400 -0.122 0.000 2.347 84 D HA 0.240 4.881 4.640 0.001 0.000 0.235 84 D C 0.870 177.061 176.300 -0.182 0.000 1.149 84 D CA -0.188 53.724 54.000 -0.147 0.000 0.850 84 D CB 1.001 41.745 40.800 -0.094 0.000 1.061 84 D HN 0.407 nan 8.370 nan 0.000 0.487 85 L N 2.696 123.746 121.223 -0.288 0.000 2.375 85 L HA 0.291 4.632 4.340 0.001 0.000 0.215 85 L C 1.772 178.445 176.870 -0.328 0.000 1.108 85 L CA 0.571 55.127 54.840 -0.474 0.000 0.830 85 L CB -0.033 41.450 42.059 -0.960 0.000 0.959 85 L HN 0.717 nan 8.230 nan 0.000 0.457 86 G N -0.743 107.966 108.800 -0.152 0.000 3.826 86 G HA2 -0.195 3.766 3.960 0.001 0.000 0.194 86 G HA3 -0.195 3.766 3.960 0.001 0.000 0.194 86 G C 0.197 175.130 174.900 0.054 0.000 2.087 86 G CA 0.054 45.168 45.100 0.024 0.000 1.230 86 G HN 0.154 nan 8.290 nan 0.000 0.393 87 D N 0.600 121.089 120.400 0.149 0.000 2.433 87 D HA 0.454 5.095 4.640 0.001 0.000 0.211 87 D C 0.060 176.395 176.300 0.058 0.000 1.114 87 D CA 0.364 54.429 54.000 0.109 0.000 0.837 87 D CB 2.059 42.946 40.800 0.145 0.000 0.984 87 D HN 0.322 nan 8.370 nan 0.000 0.505 88 V N 0.882 120.780 119.914 -0.027 0.000 2.638 88 V HA 0.329 4.450 4.120 0.001 0.000 0.306 88 V C -0.316 175.612 176.094 -0.275 0.000 1.052 88 V CA -0.854 61.370 62.300 -0.127 0.000 0.885 88 V CB 2.837 34.622 31.823 -0.064 0.000 0.999 88 V HN -0.229 nan 8.190 nan 0.000 0.424 89 K N 5.025 125.171 120.400 -0.422 0.000 2.358 89 K HA 0.672 4.993 4.320 0.001 0.000 0.260 89 K C -1.191 175.162 176.600 -0.412 0.000 0.956 89 K CA -0.474 55.505 56.287 -0.512 0.000 0.834 89 K CB 2.277 34.283 32.500 -0.824 0.000 1.102 89 K HN 0.546 nan 8.250 nan 0.000 0.431 90 I N 2.763 123.195 120.570 -0.230 0.000 2.328 90 I HA 0.496 4.667 4.170 0.001 0.000 0.287 90 I C 0.441 176.485 176.117 -0.121 0.000 1.012 90 I CA -0.177 61.045 61.300 -0.130 0.000 1.195 90 I CB 1.379 39.311 38.000 -0.113 0.000 1.350 90 I HN 0.836 nan 8.210 nan 0.000 0.464 91 G N 5.048 113.787 108.800 -0.101 0.000 2.343 91 G HA2 -0.047 3.914 3.960 0.001 0.000 0.289 91 G HA3 -0.047 3.914 3.960 0.001 0.000 0.289 91 G C -1.339 173.492 174.900 -0.115 0.000 1.295 91 G CA -0.927 44.003 45.100 -0.284 0.000 0.869 91 G HN 0.427 nan 8.290 nan 0.000 0.522 92 N N 0.566 119.186 118.700 -0.132 0.000 2.412 92 N HA 0.344 5.085 4.740 0.001 0.000 0.254 92 N C 1.435 177.031 175.510 0.144 0.000 1.232 92 N CA 2.435 55.594 53.050 0.182 0.000 0.880 92 N CB 0.923 39.525 38.487 0.190 0.000 1.076 92 N HN 1.942 nan 8.380 nan 0.000 0.458 93 G N 2.208 111.067 108.800 0.099 0.000 2.349 93 G HA2 -0.252 3.709 3.960 0.001 0.000 0.213 93 G HA3 -0.252 3.709 3.960 0.001 0.000 0.213 93 G C -0.442 174.323 174.900 -0.225 0.000 1.044 93 G CA -0.205 44.799 45.100 -0.160 0.000 0.633 93 G HN 0.577 nan 8.290 nan 0.000 0.506 94 Y N -0.510 119.880 120.300 0.150 0.000 2.488 94 Y HA 0.734 5.285 4.550 0.001 0.000 0.325 94 Y C -0.208 175.847 175.900 0.260 0.000 1.204 94 Y CA -1.113 57.082 58.100 0.158 0.000 1.229 94 Y CB 1.291 39.805 38.460 0.089 0.000 1.274 94 Y HN 0.185 nan 8.280 nan 0.000 0.493 95 F N 1.153 121.247 119.950 0.240 0.000 2.771 95 F HA 0.409 4.937 4.527 0.001 0.000 0.365 95 F C -0.836 175.045 175.800 0.136 0.000 1.169 95 F CA -0.635 57.462 58.000 0.162 0.000 1.093 95 F CB 0.684 39.741 39.000 0.094 0.000 1.363 95 F HN 0.365 nan 8.300 nan 0.000 0.496 96 T N 6.984 121.409 114.554 -0.216 0.000 2.749 96 T HA 0.458 4.809 4.350 0.001 0.000 0.295 96 T C 0.252 174.789 174.700 -0.271 0.000 0.936 96 T CA -0.171 61.838 62.100 -0.151 0.000 1.060 96 T CB 0.672 69.487 68.868 -0.090 0.000 0.904 96 T HN 0.376 nan 8.240 nan 0.000 0.500 97 I N 4.594 125.107 120.570 -0.095 0.000 2.301 97 I HA 0.329 4.500 4.170 0.001 0.000 0.292 97 I C 0.082 176.226 176.117 0.044 0.000 1.046 97 I CA -0.437 60.849 61.300 -0.023 0.000 1.282 97 I CB 0.485 38.543 38.000 0.096 0.000 1.409 97 I HN 0.449 nan 8.210 nan 0.000 0.484 98 I N 6.205 126.797 120.570 0.038 0.000 2.353 98 I HA 0.664 4.835 4.170 0.001 0.000 0.293 98 I C 0.252 176.440 176.117 0.120 0.000 0.992 98 I CA -0.206 61.134 61.300 0.066 0.000 1.268 98 I CB 1.489 39.514 38.000 0.041 0.000 1.387 98 I HN 0.631 nan 8.210 nan 0.000 0.478 99 A N 4.357 127.235 122.820 0.097 0.000 2.572 99 A HA 0.995 5.316 4.320 0.001 0.000 0.295 99 A C -0.422 177.159 177.584 -0.005 0.000 1.072 99 A CA -0.231 51.851 52.037 0.075 0.000 0.691 99 A CB 2.017 21.044 19.000 0.046 0.000 1.291 99 A HN 0.957 nan 8.150 nan 0.000 0.404 100 G N -0.063 108.735 108.800 -0.002 0.000 2.337 100 G HA2 0.532 4.493 3.960 0.001 0.000 0.298 100 G HA3 0.532 4.493 3.960 0.001 0.000 0.298 100 G C -3.572 171.370 174.900 0.070 0.000 1.335 100 G CA -0.281 44.827 45.100 0.014 0.000 0.875 100 G HN 0.695 nan 8.290 nan 0.000 0.579 101 P HA 0.233 nan 4.420 nan 0.000 0.274 101 P C 1.328 178.711 177.300 0.139 0.000 1.231 101 P CA -0.034 63.151 63.100 0.142 0.000 0.790 101 P CB 1.588 33.380 31.700 0.153 0.000 0.951 102 C N 2.464 121.852 119.300 0.146 0.000 2.393 102 C HA -0.069 4.392 4.460 0.001 0.000 0.276 102 C C 1.093 176.166 174.990 0.139 0.000 1.215 102 C CA 1.407 60.512 59.018 0.145 0.000 1.743 102 C CB -1.108 26.701 27.740 0.115 0.000 2.044 102 C HN 0.632 nan 8.230 nan 0.000 0.464 103 S N -0.650 115.148 115.700 0.163 0.000 2.526 103 S HA 0.521 4.991 4.470 0.001 0.000 0.293 103 S C -0.881 173.838 174.600 0.198 0.000 1.092 103 S CA -0.494 57.807 58.200 0.169 0.000 0.980 103 S CB 1.969 65.322 63.200 0.256 0.000 1.048 103 S HN 0.224 nan 8.310 nan 0.000 0.483 104 V N 3.529 123.528 119.914 0.142 0.000 2.421 104 V HA 0.088 4.209 4.120 0.001 0.000 0.271 104 V C 0.923 177.170 176.094 0.254 0.000 1.031 104 V CA 0.557 62.949 62.300 0.153 0.000 1.032 104 V CB 0.056 31.932 31.823 0.090 0.000 1.009 104 V HN 0.951 nan 8.190 nan 0.000 0.477 105 E N 3.378 123.716 120.200 0.230 0.000 2.251 105 E HA 0.338 4.689 4.350 0.001 0.000 0.194 105 E C 0.940 177.636 176.600 0.161 0.000 0.964 105 E CA 0.601 57.127 56.400 0.211 0.000 0.868 105 E CB 0.740 30.505 29.700 0.110 0.000 0.828 105 E HN 0.812 nan 8.360 nan 0.000 0.481 106 G N -0.111 108.772 108.800 0.138 0.000 2.601 106 G HA2 0.160 4.121 3.960 0.001 0.000 0.291 106 G HA3 0.160 4.121 3.960 0.001 0.000 0.291 106 G C -0.465 174.426 174.900 -0.016 0.000 1.456 106 G CA -0.720 44.441 45.100 0.101 0.000 0.804 106 G HN -0.083 nan 8.290 nan 0.000 0.499 107 R N -0.145 120.168 120.500 -0.311 0.000 2.073 107 R HA -0.069 4.272 4.340 0.001 0.000 0.234 107 R C 2.107 178.259 176.300 -0.246 0.000 1.134 107 R CA 2.268 58.013 56.100 -0.593 0.000 0.952 107 R CB -0.229 29.462 30.300 -1.014 0.000 0.850 107 R HN 0.753 nan 8.270 nan 0.000 0.433 108 E N 0.465 120.560 120.200 -0.175 0.000 2.021 108 E HA -0.285 4.066 4.350 0.001 0.000 0.200 108 E C 2.019 178.575 176.600 -0.075 0.000 1.015 108 E CA 2.275 58.612 56.400 -0.105 0.000 0.824 108 E CB -0.298 29.350 29.700 -0.086 0.000 0.762 108 E HN 0.435 nan 8.360 nan 0.000 0.454 109 M N 0.446 119.999 119.600 -0.078 0.000 2.149 109 M HA -0.133 4.348 4.480 0.001 0.000 0.261 109 M C 2.160 178.429 176.300 -0.053 0.000 1.064 109 M CA 1.584 56.826 55.300 -0.096 0.000 1.102 109 M CB -0.585 31.927 32.600 -0.147 0.000 1.369 109 M HN 0.071 nan 8.290 nan 0.000 0.408 110 L N 0.083 121.290 121.223 -0.026 0.000 2.056 110 L HA -0.043 4.298 4.340 0.001 0.000 0.207 110 L C 2.319 179.201 176.870 0.020 0.000 1.078 110 L CA 1.823 56.671 54.840 0.012 0.000 0.749 110 L CB -0.542 41.546 42.059 0.049 0.000 0.901 110 L HN 0.388 nan 8.230 nan 0.000 0.433 111 M N -0.893 118.714 119.600 0.012 0.000 2.086 111 M HA -0.193 4.288 4.480 0.001 0.000 0.261 111 M C 2.270 178.594 176.300 0.040 0.000 1.067 111 M CA 1.599 56.936 55.300 0.062 0.000 1.116 111 M CB -1.207 31.423 32.600 0.050 0.000 1.348 111 M HN 0.295 nan 8.290 nan 0.000 0.407 112 E N 0.185 120.406 120.200 0.034 0.000 2.118 112 E HA -0.128 4.223 4.350 0.001 0.000 0.195 112 E C 1.786 178.479 176.600 0.155 0.000 0.992 112 E CA 2.067 58.518 56.400 0.084 0.000 0.804 112 E CB -0.173 29.578 29.700 0.085 0.000 0.741 112 E HN 0.412 nan 8.360 nan 0.000 0.458 113 T N -0.107 114.527 114.554 0.135 0.000 2.770 113 T HA -0.027 4.324 4.350 0.001 0.000 0.263 113 T C 1.817 176.473 174.700 -0.074 0.000 1.039 113 T CA 1.411 63.589 62.100 0.130 0.000 1.142 113 T CB -0.509 68.420 68.868 0.102 0.000 0.868 113 T HN 0.342 nan 8.240 nan 0.000 0.435 114 A N 1.398 124.155 122.820 -0.105 0.000 1.972 114 A HA -0.197 4.124 4.320 0.001 0.000 0.219 114 A C 2.109 179.378 177.584 -0.524 0.000 1.169 114 A CA 1.737 53.644 52.037 -0.218 0.000 0.635 114 A CB -0.917 18.034 19.000 -0.081 0.000 0.810 114 A HN 0.689 nan 8.150 nan 0.000 0.446 115 H N -1.447 117.190 119.070 -0.723 0.000 2.270 115 H HA -0.194 4.363 4.556 0.001 0.000 0.299 115 H C 2.004 177.059 175.328 -0.455 0.000 1.077 115 H CA 2.233 57.749 56.048 -0.887 0.000 1.294 115 H CB -0.571 28.899 29.762 -0.486 0.000 1.371 115 H HN 0.470 nan 8.280 nan 0.000 0.491 116 F N 1.638 121.298 119.950 -0.482 0.000 2.120 116 F HA -0.212 4.316 4.527 0.001 0.000 0.300 116 F C 2.445 177.942 175.800 -0.506 0.000 1.095 116 F CA 1.414 59.062 58.000 -0.587 0.000 1.249 116 F CB -0.795 37.566 39.000 -1.066 0.000 0.995 116 F HN 0.116 nan 8.300 nan 0.000 0.480 117 L N -0.816 119.970 121.223 -0.729 0.000 2.056 117 L HA -0.211 4.130 4.340 0.001 0.000 0.207 117 L C 2.796 179.399 176.870 -0.445 0.000 1.078 117 L CA 1.494 55.945 54.840 -0.649 0.000 0.749 117 L CB -1.180 40.628 42.059 -0.419 0.000 0.901 117 L HN 0.236 nan 8.230 nan 0.000 0.433 118 S N -0.054 115.401 115.700 -0.407 0.000 2.353 118 S HA -0.231 4.240 4.470 0.001 0.000 0.222 118 S C 1.780 176.228 174.600 -0.254 0.000 1.035 118 S CA 1.575 59.610 58.200 -0.275 0.000 1.025 118 S CB -0.166 62.876 63.200 -0.264 0.000 0.902 118 S HN 0.429 nan 8.310 nan 0.000 0.440 119 E N -0.087 119.896 120.200 -0.361 0.000 2.478 119 E HA -0.039 4.311 4.350 0.001 0.000 0.198 119 E C 1.382 177.846 176.600 -0.228 0.000 1.046 119 E CA 0.208 56.447 56.400 -0.268 0.000 0.870 119 E CB -0.026 29.483 29.700 -0.318 0.000 0.818 119 E HN 0.317 nan 8.360 nan 0.000 0.527 120 L N -0.699 120.342 121.223 -0.303 0.000 2.509 120 L HA 0.149 4.490 4.340 0.001 0.000 0.222 120 L C 1.403 178.198 176.870 -0.124 0.000 1.123 120 L CA 1.421 56.114 54.840 -0.244 0.000 0.856 120 L CB 0.308 42.133 42.059 -0.391 0.000 0.985 120 L HN 0.210 nan 8.230 nan 0.000 0.456 121 G N -1.547 107.188 108.800 -0.108 0.000 2.184 121 G HA2 -0.196 3.765 3.960 0.001 0.000 0.206 121 G HA3 -0.196 3.765 3.960 0.001 0.000 0.206 121 G C 0.194 175.083 174.900 -0.018 0.000 0.995 121 G CA 0.037 45.111 45.100 -0.043 0.000 0.651 121 G HN 0.087 nan 8.290 nan 0.000 0.511 122 V N 1.211 121.100 119.914 -0.041 0.000 2.508 122 V HA 0.382 4.502 4.120 0.001 0.000 0.281 122 V C 1.247 177.334 176.094 -0.011 0.000 1.041 122 V CA 0.836 63.135 62.300 -0.003 0.000 1.016 122 V CB 1.483 33.303 31.823 -0.005 0.000 0.984 122 V HN 0.305 nan 8.190 nan 0.000 0.478 123 K N 2.878 123.301 120.400 0.038 0.000 2.447 123 K HA 0.328 4.649 4.320 0.001 0.000 0.205 123 K C -0.699 175.980 176.600 0.132 0.000 1.059 123 K CA 0.078 56.404 56.287 0.064 0.000 1.065 123 K CB 1.281 33.846 32.500 0.107 0.000 0.885 123 K HN 0.518 nan 8.250 nan 0.000 0.545 124 V N 2.551 122.528 119.914 0.105 0.000 2.380 124 V HA 0.247 4.368 4.120 0.001 0.000 0.286 124 V C -0.845 175.293 176.094 0.074 0.000 1.015 124 V CA -0.964 61.413 62.300 0.127 0.000 0.834 124 V CB 1.416 33.301 31.823 0.103 0.000 1.009 124 V HN 0.069 nan 8.190 nan 0.000 0.428 125 L N 6.781 128.046 121.223 0.070 0.000 2.292 125 L HA 0.717 5.058 4.340 0.001 0.000 0.284 125 L C 0.284 177.188 176.870 0.057 0.000 1.065 125 L CA 0.170 55.036 54.840 0.044 0.000 0.806 125 L CB 1.017 43.098 42.059 0.036 0.000 1.175 125 L HN 0.836 nan 8.230 nan 0.000 0.431 126 R N 3.147 123.677 120.500 0.051 0.000 2.902 126 R HA 1.013 5.354 4.340 0.001 0.000 0.258 126 R C -0.833 175.503 176.300 0.061 0.000 1.071 126 R CA -0.651 55.485 56.100 0.060 0.000 1.024 126 R CB 1.688 32.030 30.300 0.069 0.000 1.184 126 R HN 0.835 nan 8.270 nan 0.000 0.492 127 G N -0.167 108.671 108.800 0.063 0.000 2.146 127 G HA2 0.369 4.329 3.960 0.001 0.000 0.261 127 G HA3 0.369 4.329 3.960 0.001 0.000 0.261 127 G C -0.872 174.053 174.900 0.043 0.000 1.745 127 G CA -0.527 44.611 45.100 0.063 0.000 0.905 127 G HN 0.773 nan 8.290 nan 0.000 0.746 128 G N -0.278 108.548 108.800 0.043 0.000 2.444 128 G HA2 0.675 4.635 3.960 0.001 0.000 0.268 128 G HA3 0.675 4.635 3.960 0.001 0.000 0.268 128 G C 0.861 175.712 174.900 -0.083 0.000 1.203 128 G CA 0.459 45.564 45.100 0.009 0.000 0.835 128 G HN 1.741 nan 8.290 nan 0.000 0.543 129 A N 1.287 123.996 122.820 -0.185 0.000 2.211 129 A HA 0.471 4.792 4.320 0.001 0.000 0.208 129 A C -0.089 177.104 177.584 -0.651 0.000 1.250 129 A CA 0.121 51.884 52.037 -0.456 0.000 0.935 129 A CB 0.397 19.024 19.000 -0.620 0.000 0.982 129 A HN 0.573 nan 8.150 nan 0.000 0.490 130 Y N 0.272 120.493 120.300 -0.131 0.000 2.341 130 Y HA 0.619 5.170 4.550 0.002 0.000 0.338 130 Y C 0.362 176.181 175.900 -0.133 0.000 0.965 130 Y CA -0.226 57.794 58.100 -0.135 0.000 1.108 130 Y CB 1.361 39.770 38.460 -0.085 0.000 1.180 130 Y HN 0.132 nan 8.280 nan 0.000 0.458 131 K N 2.965 123.339 120.400 -0.044 0.000 2.464 131 K HA 0.760 5.081 4.320 0.001 0.000 0.253 131 K C -3.324 173.261 176.600 -0.024 0.000 0.933 131 K CA -2.205 54.048 56.287 -0.056 0.000 0.801 131 K CB 0.983 33.393 32.500 -0.151 0.000 1.271 131 K HN 0.356 nan 8.250 nan 0.000 0.430 132 P HA 0.344 nan 4.420 nan 0.000 0.271 132 P C -0.094 177.214 177.300 0.014 0.000 1.218 132 P CA -0.228 62.878 63.100 0.010 0.000 0.780 132 P CB 0.877 32.587 31.700 0.016 0.000 0.901 133 R N 0.792 121.301 120.500 0.016 0.000 3.463 133 R HA 0.485 4.826 4.340 0.001 0.000 0.303 133 R C 1.275 177.589 176.300 0.022 0.000 1.370 133 R CA 0.355 56.469 56.100 0.024 0.000 1.524 133 R CB -1.346 28.967 30.300 0.023 0.000 1.389 133 R HN 0.667 nan 8.270 nan 0.000 0.640 134 T N -0.977 113.590 114.554 0.022 0.000 3.077 134 T HA 0.166 4.517 4.350 0.001 0.000 0.269 134 T C 0.766 175.478 174.700 0.019 0.000 1.146 134 T CA 1.615 63.726 62.100 0.018 0.000 1.091 134 T CB -0.032 68.846 68.868 0.017 0.000 0.892 134 T HN 0.474 nan 8.240 nan 0.000 0.533 135 S N 0.045 115.760 115.700 0.024 0.000 2.543 135 S HA 0.469 4.940 4.470 0.001 0.000 0.271 135 S C -2.550 172.068 174.600 0.030 0.000 1.148 135 S CA -0.834 57.380 58.200 0.023 0.000 0.914 135 S CB 2.268 65.481 63.200 0.022 0.000 1.096 135 S HN -0.075 nan 8.310 nan 0.000 0.471 136 P HA -0.039 nan 4.420 nan 0.000 0.229 136 P C 0.978 178.300 177.300 0.036 0.000 1.150 136 P CA 1.210 64.327 63.100 0.029 0.000 0.765 136 P CB -0.167 31.546 31.700 0.022 0.000 0.783 137 Y N -2.171 118.150 120.300 0.035 0.000 2.524 137 Y HA 0.498 5.049 4.550 0.001 0.000 0.270 137 Y C 1.858 177.793 175.900 0.059 0.000 1.094 137 Y CA -0.132 57.990 58.100 0.037 0.000 1.276 137 Y CB -0.967 37.505 38.460 0.020 0.000 1.130 137 Y HN 0.054 nan 8.280 nan 0.000 0.536 138 S N 1.234 116.974 115.700 0.066 0.000 2.537 138 S HA 0.410 4.880 4.470 0.001 0.000 0.286 138 S C -0.095 174.609 174.600 0.174 0.000 1.299 138 S CA -0.549 57.710 58.200 0.097 0.000 1.067 138 S CB -0.531 62.711 63.200 0.070 0.000 0.864 138 S HN 0.575 nan 8.310 nan 0.000 0.494 139 F N 2.737 122.688 119.950 0.002 0.000 2.623 139 F HA 0.322 4.850 4.527 0.002 0.000 0.386 139 F C 1.400 177.205 175.800 0.009 0.000 1.068 139 F CA 0.562 58.564 58.000 0.003 0.000 1.265 139 F CB 0.064 39.066 39.000 0.003 0.000 1.026 139 F HN 0.748 nan 8.300 nan 0.000 0.568 140 Q N 4.239 124.011 119.800 -0.047 0.000 2.396 140 Q HA 0.455 4.796 4.340 0.001 0.000 0.209 140 Q C 1.141 176.848 176.000 -0.488 0.000 0.906 140 Q CA 0.681 56.367 55.803 -0.195 0.000 0.927 140 Q CB -0.651 28.059 28.738 -0.047 0.000 1.069 140 Q HN 1.760 nan 8.270 nan 0.000 0.523 141 G N -1.241 106.844 108.800 -1.191 0.000 2.662 141 G HA2 -0.099 3.862 3.960 0.001 0.000 0.686 141 G HA3 -0.099 3.862 3.960 0.001 0.000 0.686 141 G C 0.221 174.786 174.900 -0.558 0.000 1.271 141 G CA -0.225 44.247 45.100 -1.045 0.000 0.816 141 G HN 0.615 nan 8.290 nan 0.000 0.608 142 L N 1.878 122.867 121.223 -0.390 0.000 2.592 142 L HA 0.376 4.717 4.340 0.001 0.000 0.227 142 L C 2.270 178.944 176.870 -0.328 0.000 1.127 142 L CA 0.843 55.546 54.840 -0.228 0.000 0.884 142 L CB -0.889 41.090 42.059 -0.132 0.000 1.065 142 L HN 1.949 nan 8.230 nan 0.000 0.457 143 G N 1.364 109.866 108.800 -0.497 0.000 2.583 143 G HA2 -0.440 3.521 3.960 0.001 0.000 0.292 143 G HA3 -0.440 3.521 3.960 0.001 0.000 0.292 143 G C 0.729 175.327 174.900 -0.503 0.000 1.203 143 G CA 0.695 45.446 45.100 -0.582 0.000 0.987 143 G HN 0.398 nan 8.290 nan 0.000 0.554 144 E N -0.131 119.898 120.200 -0.284 0.000 2.268 144 E HA -0.096 4.255 4.350 0.001 0.000 0.195 144 E C 2.412 178.749 176.600 -0.437 0.000 0.995 144 E CA 1.254 57.485 56.400 -0.282 0.000 0.836 144 E CB -0.131 29.506 29.700 -0.106 0.000 0.763 144 E HN 0.334 nan 8.360 nan 0.000 0.491 145 K N 0.013 120.158 120.400 -0.425 0.000 2.026 145 K HA -0.080 4.241 4.320 0.001 0.000 0.208 145 K C 2.082 178.150 176.600 -0.888 0.000 1.048 145 K CA 1.288 57.194 56.287 -0.635 0.000 0.929 145 K CB -0.769 31.417 32.500 -0.523 0.000 0.713 145 K HN 0.267 nan 8.250 nan 0.000 0.439 146 G N 1.030 109.481 108.800 -0.582 0.000 2.432 146 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 146 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 146 G C 1.517 176.224 174.900 -0.321 0.000 1.135 146 G CA 0.373 45.248 45.100 -0.375 0.000 0.767 146 G HN 0.139 nan 8.290 nan 0.000 0.550 147 L N 0.491 121.457 121.223 -0.427 0.000 2.056 147 L HA 0.054 4.395 4.340 0.001 0.000 0.207 147 L C 2.619 179.148 176.870 -0.568 0.000 1.078 147 L CA 1.733 56.310 54.840 -0.439 0.000 0.749 147 L CB -0.691 41.063 42.059 -0.509 0.000 0.901 147 L HN 0.376 nan 8.230 nan 0.000 0.433 148 E N -1.343 118.443 120.200 -0.689 0.000 2.051 148 E HA -0.258 4.093 4.350 0.001 0.000 0.192 148 E C 2.251 178.808 176.600 -0.073 0.000 0.991 148 E CA 1.287 57.411 56.400 -0.461 0.000 0.799 148 E CB -0.105 29.378 29.700 -0.362 0.000 0.748 148 E HN 0.415 nan 8.360 nan 0.000 0.449 149 Y N 0.241 120.462 120.300 -0.131 0.000 2.165 149 Y HA -0.209 4.342 4.550 0.002 0.000 0.286 149 Y C 2.277 178.157 175.900 -0.032 0.000 1.155 149 Y CA 0.508 58.573 58.100 -0.058 0.000 1.164 149 Y CB -0.901 37.532 38.460 -0.045 0.000 0.978 149 Y HN 0.160 nan 8.280 nan 0.000 0.513 150 L N 0.210 121.490 121.223 0.096 0.000 1.989 150 L HA -0.209 4.132 4.340 0.001 0.000 0.211 150 L C 2.613 179.531 176.870 0.080 0.000 1.071 150 L CA 1.816 56.696 54.840 0.067 0.000 0.749 150 L CB -0.964 41.105 42.059 0.017 0.000 0.890 150 L HN 0.089 nan 8.230 nan 0.000 0.431 151 R N -0.030 120.517 120.500 0.078 0.000 2.092 151 R HA -0.167 4.174 4.340 0.001 0.000 0.231 151 R C 2.205 178.566 176.300 0.100 0.000 1.119 151 R CA 1.789 57.962 56.100 0.122 0.000 0.970 151 R CB -0.502 29.939 30.300 0.235 0.000 0.864 151 R HN 0.567 nan 8.270 nan 0.000 0.440 152 E N -0.590 119.672 120.200 0.104 0.000 2.072 152 E HA -0.142 4.209 4.350 0.001 0.000 0.191 152 E C 1.681 178.328 176.600 0.077 0.000 0.985 152 E CA 1.171 57.622 56.400 0.086 0.000 0.801 152 E CB -0.176 29.586 29.700 0.103 0.000 0.750 152 E HN 0.415 nan 8.360 nan 0.000 0.452 153 A N 1.206 124.093 122.820 0.112 0.000 1.902 153 A HA -0.076 4.245 4.320 0.001 0.000 0.217 153 A C 2.369 180.063 177.584 0.183 0.000 1.181 153 A CA 1.740 53.880 52.037 0.171 0.000 0.623 153 A CB -0.709 18.379 19.000 0.148 0.000 0.818 153 A HN 0.414 nan 8.150 nan 0.000 0.443 154 A N 0.045 122.928 122.820 0.104 0.000 1.858 154 A HA -0.179 4.142 4.320 0.001 0.000 0.216 154 A C 1.812 179.402 177.584 0.010 0.000 1.190 154 A CA 1.843 53.914 52.037 0.056 0.000 0.617 154 A CB -0.630 18.390 19.000 0.034 0.000 0.827 154 A HN 0.433 nan 8.150 nan 0.000 0.443 155 D N -0.601 119.799 120.400 0.001 0.000 2.144 155 D HA -0.133 4.508 4.640 0.001 0.000 0.199 155 D C 1.884 178.136 176.300 -0.079 0.000 0.984 155 D CA 1.569 55.545 54.000 -0.039 0.000 0.834 155 D CB -0.147 40.643 40.800 -0.017 0.000 0.955 155 D HN 0.401 nan 8.370 nan 0.000 0.465 156 K N -0.347 119.993 120.400 -0.101 0.000 2.211 156 K HA -0.110 4.211 4.320 0.001 0.000 0.203 156 K C 0.747 177.053 176.600 -0.490 0.000 1.050 156 K CA 1.040 57.143 56.287 -0.308 0.000 0.945 156 K CB -0.116 32.154 32.500 -0.384 0.000 0.732 156 K HN 0.207 nan 8.250 nan 0.000 0.451 157 Y N -1.321 118.958 120.300 -0.036 0.000 2.641 157 Y HA 0.311 4.862 4.550 0.001 0.000 0.248 157 Y C 0.685 176.534 175.900 -0.084 0.000 1.170 157 Y CA -0.235 57.836 58.100 -0.048 0.000 1.201 157 Y CB 1.161 39.596 38.460 -0.041 0.000 1.232 157 Y HN 0.112 nan 8.280 nan 0.000 0.537 158 G N 1.388 110.177 108.800 -0.017 0.000 2.272 158 G HA2 -0.282 3.678 3.960 0.001 0.000 0.280 158 G HA3 -0.282 3.678 3.960 0.001 0.000 0.280 158 G C -0.209 174.574 174.900 -0.193 0.000 1.067 158 G CA 0.281 45.314 45.100 -0.111 0.000 0.902 158 G HN 0.273 nan 8.290 nan 0.000 0.500 159 M N -1.395 118.089 119.600 -0.193 0.000 2.777 159 M HA 0.718 5.199 4.480 0.001 0.000 0.307 159 M C -0.149 175.937 176.300 -0.357 0.000 1.228 159 M CA -1.097 54.075 55.300 -0.213 0.000 0.871 159 M CB 1.523 34.099 32.600 -0.040 0.000 1.721 159 M HN 0.086 nan 8.290 nan 0.000 0.487 160 Y N -0.471 119.842 120.300 0.021 0.000 2.496 160 Y HA 0.577 5.128 4.550 0.002 0.000 0.331 160 Y C -0.190 175.726 175.900 0.027 0.000 1.140 160 Y CA -0.978 57.135 58.100 0.021 0.000 1.166 160 Y CB 1.198 39.662 38.460 0.007 0.000 1.249 160 Y HN 0.230 nan 8.280 nan 0.000 0.479 161 V N 3.274 123.302 119.914 0.190 0.000 2.370 161 V HA 0.343 4.464 4.120 0.001 0.000 0.279 161 V C -0.617 175.539 176.094 0.103 0.000 1.029 161 V CA -0.802 61.571 62.300 0.122 0.000 0.870 161 V CB 1.243 33.132 31.823 0.109 0.000 0.984 161 V HN 0.505 nan 8.190 nan 0.000 0.451 162 V N 4.690 124.654 119.914 0.083 0.000 2.357 162 V HA 0.599 4.720 4.120 0.001 0.000 0.284 162 V C 0.129 176.259 176.094 0.060 0.000 1.018 162 V CA -0.030 62.308 62.300 0.064 0.000 0.841 162 V CB 1.660 33.516 31.823 0.056 0.000 0.991 162 V HN 0.949 nan 8.190 nan 0.000 0.437 163 T N 3.781 118.370 114.554 0.058 0.000 2.900 163 T HA 0.410 4.761 4.350 0.001 0.000 0.303 163 T C -0.972 173.768 174.700 0.067 0.000 1.142 163 T CA -0.515 61.623 62.100 0.063 0.000 1.007 163 T CB 1.909 70.817 68.868 0.067 0.000 1.156 163 T HN 0.821 nan 8.240 nan 0.000 0.490 164 E N 1.902 122.150 120.200 0.079 0.000 2.249 164 E HA 0.625 4.976 4.350 0.001 0.000 0.280 164 E C -0.700 175.953 176.600 0.088 0.000 1.016 164 E CA -0.777 55.664 56.400 0.068 0.000 0.830 164 E CB 1.038 30.770 29.700 0.053 0.000 1.081 164 E HN 0.679 nan 8.360 nan 0.000 0.395 165 A N 5.469 128.300 122.820 0.019 0.000 2.391 165 A HA 0.143 4.464 4.320 0.001 0.000 0.316 165 A C 0.479 178.010 177.584 -0.088 0.000 1.381 165 A CA -0.469 51.531 52.037 -0.061 0.000 0.998 165 A CB 0.333 19.296 19.000 -0.062 0.000 1.147 165 A HN 0.771 nan 8.150 nan 0.000 0.545 166 L N 3.483 124.621 121.223 -0.142 0.000 2.044 166 L HA 0.211 4.552 4.340 0.001 0.000 0.205 166 L C 1.254 178.053 176.870 -0.118 0.000 1.075 166 L CA 2.348 57.130 54.840 -0.097 0.000 0.747 166 L CB -0.440 41.585 42.059 -0.056 0.000 0.903 166 L HN 0.644 nan 8.230 nan 0.000 0.435 167 G N -2.249 106.439 108.800 -0.187 0.000 2.788 167 G HA2 0.339 4.300 3.960 0.001 0.000 0.293 167 G HA3 0.339 4.300 3.960 0.001 0.000 0.293 167 G C 0.084 174.909 174.900 -0.124 0.000 1.305 167 G CA -0.212 44.808 45.100 -0.134 0.000 1.005 167 G HN 0.187 nan 8.290 nan 0.000 0.496 168 E N -0.379 119.777 120.200 -0.074 0.000 2.274 168 E HA -0.079 4.272 4.350 0.001 0.000 0.194 168 E C 1.009 177.584 176.600 -0.041 0.000 0.996 168 E CA 0.746 57.124 56.400 -0.037 0.000 0.840 168 E CB 0.255 29.949 29.700 -0.011 0.000 0.772 168 E HN 0.375 nan 8.360 nan 0.000 0.491 169 D N 1.007 121.362 120.400 -0.076 0.000 2.317 169 D HA -0.094 4.547 4.640 0.001 0.000 0.211 169 D C 1.089 177.324 176.300 -0.110 0.000 0.966 169 D CA 0.682 54.641 54.000 -0.068 0.000 0.876 169 D CB -0.046 40.715 40.800 -0.064 0.000 0.927 169 D HN 0.143 nan 8.370 nan 0.000 0.519 170 D N 0.438 120.705 120.400 -0.222 0.000 2.194 170 D HA -0.070 4.571 4.640 0.001 0.000 0.204 170 D C 2.265 178.479 176.300 -0.143 0.000 0.964 170 D CA -0.042 53.757 54.000 -0.335 0.000 0.846 170 D CB -0.016 40.357 40.800 -0.711 0.000 0.962 170 D HN 0.083 nan 8.370 nan 0.000 0.490 171 L N 1.158 122.330 121.223 -0.086 0.000 1.991 171 L HA -0.188 4.152 4.340 0.001 0.000 0.221 171 L C -0.411 176.368 176.870 -0.151 0.000 1.079 171 L CA 2.262 57.062 54.840 -0.067 0.000 0.778 171 L CB -2.450 39.694 42.059 0.142 0.000 0.893 171 L HN 0.062 nan 8.230 nan 0.000 0.437 172 P HA -0.173 nan 4.420 nan 0.000 0.214 172 P C 1.671 178.946 177.300 -0.043 0.000 1.163 172 P CA 1.414 64.525 63.100 0.019 0.000 0.889 172 P CB -0.009 31.736 31.700 0.076 0.000 0.790 173 K N -0.536 119.882 120.400 0.030 0.000 2.057 173 K HA -0.037 4.284 4.320 0.001 0.000 0.206 173 K C 2.107 178.803 176.600 0.159 0.000 1.050 173 K CA 0.874 57.242 56.287 0.135 0.000 0.935 173 K CB -1.376 31.259 32.500 0.226 0.000 0.715 173 K HN 0.057 nan 8.250 nan 0.000 0.439 174 V N 1.743 121.702 119.914 0.076 0.000 2.233 174 V HA -0.274 3.847 4.120 0.001 0.000 0.247 174 V C 2.480 178.546 176.094 -0.047 0.000 1.050 174 V CA 2.196 64.531 62.300 0.059 0.000 1.010 174 V CB -0.945 30.881 31.823 0.005 0.000 0.637 174 V HN 0.304 nan 8.190 nan 0.000 0.444 175 A N -0.596 122.069 122.820 -0.259 0.000 1.978 175 A HA -0.309 4.012 4.320 0.001 0.000 0.220 175 A C 2.272 179.738 177.584 -0.197 0.000 1.170 175 A CA 2.183 54.000 52.037 -0.367 0.000 0.636 175 A CB -0.571 17.837 19.000 -0.986 0.000 0.810 175 A HN 0.701 nan 8.150 nan 0.000 0.448 176 E N -1.468 118.628 120.200 -0.173 0.000 2.031 176 E HA -0.226 4.125 4.350 0.001 0.000 0.193 176 E C 1.652 178.093 176.600 -0.265 0.000 0.994 176 E CA 1.673 57.931 56.400 -0.236 0.000 0.800 176 E CB -0.251 29.247 29.700 -0.337 0.000 0.752 176 E HN 0.739 nan 8.360 nan 0.000 0.447 177 Y N -0.158 120.129 120.300 -0.023 0.000 2.476 177 Y HA 0.309 4.860 4.550 0.001 0.000 0.283 177 Y C 0.856 176.760 175.900 0.007 0.000 1.109 177 Y CA 0.362 58.460 58.100 -0.003 0.000 1.246 177 Y CB 0.337 38.796 38.460 -0.002 0.000 1.068 177 Y HN 0.044 nan 8.280 nan 0.000 0.552 178 A N -0.077 122.820 122.820 0.128 0.000 2.295 178 A HA 0.289 4.610 4.320 0.001 0.000 0.318 178 A C 0.436 178.058 177.584 0.063 0.000 1.134 178 A CA -0.412 51.681 52.037 0.094 0.000 0.827 178 A CB 0.547 19.591 19.000 0.073 0.000 1.136 178 A HN 0.252 nan 8.150 nan 0.000 0.493 179 D N 0.228 120.680 120.400 0.087 0.000 2.277 179 D HA 0.137 4.778 4.640 0.001 0.000 0.209 179 D C 0.021 176.340 176.300 0.033 0.000 0.970 179 D CA 1.272 55.319 54.000 0.080 0.000 0.874 179 D CB 0.337 41.234 40.800 0.162 0.000 0.982 179 D HN 0.487 nan 8.370 nan 0.000 0.504 180 I N 1.846 122.437 120.570 0.036 0.000 2.418 180 I HA 0.273 4.444 4.170 0.001 0.000 0.287 180 I C -0.344 175.786 176.117 0.021 0.000 1.008 180 I CA -0.609 60.700 61.300 0.016 0.000 1.104 180 I CB 2.575 40.580 38.000 0.008 0.000 1.264 180 I HN -0.313 nan 8.210 nan 0.000 0.438 181 I N 5.983 126.561 120.570 0.013 0.000 2.325 181 I HA 0.233 4.404 4.170 0.001 0.000 0.291 181 I C 0.066 176.196 176.117 0.022 0.000 1.019 181 I CA -0.232 61.074 61.300 0.011 0.000 1.302 181 I CB 1.205 39.203 38.000 -0.003 0.000 1.401 181 I HN 0.595 nan 8.210 nan 0.000 0.485 182 Q N 6.698 126.512 119.800 0.024 0.000 2.282 182 Q HA 0.480 4.821 4.340 0.001 0.000 0.260 182 Q C -1.317 174.694 176.000 0.019 0.000 0.964 182 Q CA -0.782 55.035 55.803 0.024 0.000 0.880 182 Q CB 1.775 30.528 28.738 0.024 0.000 1.286 182 Q HN 0.492 nan 8.270 nan 0.000 0.445 183 I N 3.456 124.038 120.570 0.019 0.000 2.362 183 I HA 0.346 4.517 4.170 0.001 0.000 0.289 183 I C 0.743 176.857 176.117 -0.004 0.000 0.994 183 I CA -0.278 61.027 61.300 0.008 0.000 1.158 183 I CB 0.707 38.716 38.000 0.014 0.000 1.315 183 I HN 0.758 nan 8.210 nan 0.000 0.451 184 G N 3.767 112.556 108.800 -0.018 0.000 2.606 184 G HA2 0.337 4.298 3.960 0.001 0.000 0.252 184 G HA3 0.337 4.298 3.960 0.001 0.000 0.252 184 G C 0.989 175.870 174.900 -0.033 0.000 1.206 184 G CA 0.184 45.265 45.100 -0.031 0.000 0.861 184 G HN 0.773 nan 8.290 nan 0.000 0.561 185 A N 1.535 124.336 122.820 -0.031 0.000 1.948 185 A HA -0.155 4.166 4.320 0.001 0.000 0.220 185 A C 2.475 180.053 177.584 -0.011 0.000 1.177 185 A CA 2.061 54.089 52.037 -0.015 0.000 0.636 185 A CB -0.333 18.702 19.000 0.059 0.000 0.815 185 A HN 0.675 nan 8.150 nan 0.000 0.449 186 R N 0.399 120.920 120.500 0.035 0.000 2.193 186 R HA -0.079 4.261 4.340 0.001 0.000 0.229 186 R C 0.200 176.464 176.300 -0.061 0.000 1.110 186 R CA 1.770 57.885 56.100 0.025 0.000 0.988 186 R CB -1.402 28.935 30.300 0.061 0.000 0.871 186 R HN 0.646 nan 8.270 nan 0.000 0.458 187 N N 0.706 119.362 118.700 -0.074 0.000 2.273 187 N HA 0.259 5.000 4.740 0.001 0.000 0.231 187 N C 0.945 176.362 175.510 -0.155 0.000 1.134 187 N CA 0.303 53.284 53.050 -0.116 0.000 0.856 187 N CB 0.949 39.384 38.487 -0.087 0.000 1.068 187 N HN 0.290 nan 8.380 nan 0.000 0.510 188 A N 0.780 123.509 122.820 -0.151 0.000 1.948 188 A HA -0.209 4.112 4.320 0.001 0.000 0.220 188 A C 1.636 179.077 177.584 -0.239 0.000 1.177 188 A CA 1.450 53.402 52.037 -0.143 0.000 0.636 188 A CB -0.047 18.864 19.000 -0.149 0.000 0.815 188 A HN 0.391 nan 8.150 nan 0.000 0.449 189 Q N -0.846 118.718 119.800 -0.393 0.000 2.165 189 Q HA 0.133 4.474 4.340 0.001 0.000 0.245 189 Q C -0.457 174.899 176.000 -1.074 0.000 0.841 189 Q CA -0.404 54.916 55.803 -0.805 0.000 1.078 189 Q CB 0.212 28.607 28.738 -0.571 0.000 1.169 189 Q HN 0.439 nan 8.270 nan 0.000 0.475 190 N N 0.645 118.964 118.700 -0.635 0.000 2.807 190 N HA 0.054 4.795 4.740 0.001 0.000 0.259 190 N C -0.103 175.169 175.510 -0.396 0.000 1.149 190 N CA -0.067 52.718 53.050 -0.441 0.000 1.042 190 N CB 0.046 38.401 38.487 -0.220 0.000 1.367 190 N HN 0.123 nan 8.380 nan 0.000 0.516 191 F N 1.117 120.920 119.950 -0.246 0.000 2.451 191 F HA 0.041 4.569 4.527 0.002 0.000 0.299 191 F C 2.142 177.864 175.800 -0.130 0.000 1.101 191 F CA 0.370 58.102 58.000 -0.447 0.000 1.436 191 F CB 0.086 38.536 39.000 -0.916 0.000 1.074 191 F HN 0.285 nan 8.300 nan 0.000 0.553 192 R N 0.002 120.543 120.500 0.068 0.000 2.057 192 R HA -0.076 4.265 4.340 0.001 0.000 0.229 192 R C 2.283 178.632 176.300 0.082 0.000 1.136 192 R CA 0.838 56.992 56.100 0.090 0.000 0.952 192 R CB -1.302 29.023 30.300 0.042 0.000 0.848 192 R HN 0.297 nan 8.270 nan 0.000 0.430 193 L N 0.967 122.207 121.223 0.029 0.000 2.017 193 L HA -0.134 4.207 4.340 0.001 0.000 0.208 193 L C 2.089 179.004 176.870 0.075 0.000 1.073 193 L CA 1.404 56.262 54.840 0.030 0.000 0.745 193 L CB -0.672 41.376 42.059 -0.019 0.000 0.894 193 L HN 0.009 nan 8.230 nan 0.000 0.432 194 L N -0.475 120.799 121.223 0.085 0.000 1.956 194 L HA -0.289 4.051 4.340 0.001 0.000 0.216 194 L C 2.894 179.900 176.870 0.227 0.000 1.073 194 L CA 2.357 57.295 54.840 0.162 0.000 0.762 194 L CB -1.412 40.780 42.059 0.221 0.000 0.889 194 L HN 0.584 nan 8.230 nan 0.000 0.433 195 S N -1.160 114.742 115.700 0.337 0.000 2.370 195 S HA -0.267 4.204 4.470 0.001 0.000 0.226 195 S C 1.967 176.632 174.600 0.108 0.000 1.033 195 S CA 1.394 59.732 58.200 0.230 0.000 1.011 195 S CB -0.593 62.770 63.200 0.271 0.000 0.852 195 S HN 0.416 nan 8.310 nan 0.000 0.457 196 K N 1.643 122.109 120.400 0.109 0.000 2.097 196 K HA 0.083 4.403 4.320 0.001 0.000 0.206 196 K C 2.569 179.253 176.600 0.140 0.000 1.049 196 K CA 1.166 57.497 56.287 0.073 0.000 0.933 196 K CB -0.523 32.027 32.500 0.084 0.000 0.717 196 K HN 0.510 nan 8.250 nan 0.000 0.442 197 A N 1.007 123.933 122.820 0.176 0.000 1.930 197 A HA -0.052 4.269 4.320 0.001 0.000 0.217 197 A C 2.343 180.067 177.584 0.233 0.000 1.175 197 A CA 1.741 53.918 52.037 0.233 0.000 0.627 197 A CB -0.833 18.246 19.000 0.132 0.000 0.815 197 A HN 0.419 nan 8.150 nan 0.000 0.443 198 G N -0.074 108.809 108.800 0.138 0.000 2.464 198 G HA2 -0.080 3.881 3.960 0.001 0.000 0.217 198 G HA3 -0.080 3.881 3.960 0.001 0.000 0.217 198 G C 1.848 176.782 174.900 0.057 0.000 1.138 198 G CA 1.398 46.554 45.100 0.093 0.000 0.793 198 G HN 0.804 nan 8.290 nan 0.000 0.539 199 S N 0.225 115.922 115.700 -0.005 0.000 2.400 199 S HA -0.194 4.276 4.470 0.001 0.000 0.232 199 S C 1.976 176.497 174.600 -0.131 0.000 1.025 199 S CA 1.061 59.190 58.200 -0.119 0.000 0.993 199 S CB -0.698 62.357 63.200 -0.241 0.000 0.808 199 S HN 0.410 nan 8.310 nan 0.000 0.478 200 Y N 2.170 122.472 120.300 0.002 0.000 2.680 200 Y HA 0.111 4.662 4.550 0.002 0.000 0.303 200 Y C 1.456 177.355 175.900 -0.001 0.000 1.166 200 Y CA 0.261 58.361 58.100 0.001 0.000 1.344 200 Y CB -0.882 37.581 38.460 0.005 0.000 1.002 200 Y HN 0.360 nan 8.280 nan 0.000 0.537 201 N N 0.346 119.110 118.700 0.107 0.000 2.714 201 N HA -0.251 4.490 4.740 0.001 0.000 0.250 201 N C -0.825 174.725 175.510 0.067 0.000 1.117 201 N CA 0.762 53.850 53.050 0.063 0.000 0.719 201 N CB -0.889 37.620 38.487 0.038 0.000 1.081 201 N HN 0.350 nan 8.380 nan 0.000 0.557 202 K N -0.143 120.310 120.400 0.089 0.000 2.221 202 K HA 0.513 4.834 4.320 0.001 0.000 0.243 202 K C -2.462 174.159 176.600 0.034 0.000 0.968 202 K CA -2.070 54.248 56.287 0.052 0.000 0.846 202 K CB 1.135 33.663 32.500 0.048 0.000 1.141 202 K HN -0.063 nan 8.250 nan 0.000 0.434 203 P HA -0.040 nan 4.420 nan 0.000 0.265 203 P C -0.999 176.307 177.300 0.010 0.000 1.187 203 P CA -0.070 63.027 63.100 -0.004 0.000 0.766 203 P CB 0.478 32.158 31.700 -0.032 0.000 0.820 204 V N 4.892 124.814 119.914 0.013 0.000 2.495 204 V HA 0.309 4.430 4.120 0.001 0.000 0.298 204 V C 0.124 176.229 176.094 0.019 0.000 1.031 204 V CA -0.677 61.638 62.300 0.024 0.000 0.871 204 V CB 1.680 33.527 31.823 0.040 0.000 0.988 204 V HN 0.415 nan 8.190 nan 0.000 0.432 205 L N 5.918 127.156 121.223 0.025 0.000 2.255 205 L HA 0.562 4.903 4.340 0.001 0.000 0.289 205 L C -0.910 175.991 176.870 0.052 0.000 1.046 205 L CA -0.582 54.277 54.840 0.032 0.000 0.816 205 L CB 1.058 43.133 42.059 0.026 0.000 1.197 205 L HN 0.587 nan 8.230 nan 0.000 0.427 206 L N 6.167 127.439 121.223 0.081 0.000 2.276 206 L HA 0.399 4.740 4.340 0.001 0.000 0.286 206 L C -0.414 176.585 176.870 0.216 0.000 1.024 206 L CA -0.186 54.734 54.840 0.134 0.000 0.826 206 L CB 0.788 42.930 42.059 0.138 0.000 1.211 206 L HN 0.447 nan 8.230 nan 0.000 0.422 207 K N 4.778 125.243 120.400 0.108 0.000 2.249 207 K HA 0.244 4.565 4.320 0.001 0.000 0.280 207 K C -0.139 176.400 176.600 -0.101 0.000 1.033 207 K CA -0.535 55.763 56.287 0.018 0.000 0.946 207 K CB 1.151 33.625 32.500 -0.043 0.000 1.005 207 K HN 0.593 nan 8.250 nan 0.000 0.469 208 R N 1.237 121.464 120.500 -0.454 0.000 2.389 208 R HA 0.108 4.449 4.340 0.001 0.000 0.295 208 R C 0.115 176.181 176.300 -0.391 0.000 1.075 208 R CA -0.134 55.423 56.100 -0.905 0.000 1.005 208 R CB 0.542 29.935 30.300 -1.512 0.000 0.987 208 R HN 0.764 nan 8.270 nan 0.000 0.452 209 G N 3.371 111.985 108.800 -0.310 0.000 2.491 209 G HA2 0.023 3.984 3.960 0.001 0.000 0.242 209 G HA3 0.023 3.984 3.960 0.001 0.000 0.242 209 G C 0.500 175.267 174.900 -0.221 0.000 1.266 209 G CA -0.675 44.274 45.100 -0.251 0.000 0.844 209 G HN 0.781 nan 8.290 nan 0.000 0.571 210 F N 0.856 120.733 119.950 -0.121 0.000 2.771 210 F HA 0.128 4.656 4.527 0.002 0.000 0.299 210 F C 1.898 177.654 175.800 -0.073 0.000 1.177 210 F CA 0.155 58.097 58.000 -0.097 0.000 1.450 210 F CB -0.069 38.889 39.000 -0.070 0.000 1.114 210 F HN 0.326 nan 8.300 nan 0.000 0.587 211 M N -0.246 119.100 119.600 -0.424 0.000 2.308 211 M HA 0.348 4.829 4.480 0.001 0.000 0.269 211 M C -1.071 175.130 176.300 -0.165 0.000 1.040 211 M CA 0.313 55.443 55.300 -0.284 0.000 1.024 211 M CB -1.424 30.929 32.600 -0.412 0.000 1.465 211 M HN 0.071 nan 8.290 nan 0.000 0.517 212 N N 2.362 120.964 118.700 -0.164 0.000 2.473 212 N HA 0.372 5.113 4.740 0.001 0.000 0.291 212 N C -0.038 175.449 175.510 -0.038 0.000 1.083 212 N CA -0.219 52.778 53.050 -0.090 0.000 0.951 212 N CB 1.467 39.900 38.487 -0.090 0.000 1.164 212 N HN 0.257 nan 8.380 nan 0.000 0.480 213 T N -1.177 113.385 114.554 0.013 0.000 2.766 213 T HA 0.182 4.533 4.350 0.001 0.000 0.295 213 T C 1.510 176.266 174.700 0.094 0.000 1.024 213 T CA -0.480 61.648 62.100 0.047 0.000 1.018 213 T CB 0.493 69.397 68.868 0.060 0.000 1.002 213 T HN 0.342 nan 8.240 nan 0.000 0.532 214 I N 0.345 120.983 120.570 0.113 0.000 2.264 214 I HA -0.163 4.008 4.170 0.001 0.000 0.248 214 I C 2.873 179.078 176.117 0.146 0.000 1.111 214 I CA 1.932 63.335 61.300 0.172 0.000 1.382 214 I CB -0.474 37.605 38.000 0.133 0.000 1.060 214 I HN 0.903 nan 8.210 nan 0.000 0.418 215 E N 1.334 121.614 120.200 0.134 0.000 2.077 215 E HA -0.259 4.092 4.350 0.001 0.000 0.193 215 E C 1.999 178.683 176.600 0.139 0.000 0.989 215 E CA 1.493 57.992 56.400 0.164 0.000 0.800 215 E CB 0.020 29.838 29.700 0.197 0.000 0.746 215 E HN 0.497 nan 8.360 nan 0.000 0.452 216 E N -0.243 120.039 120.200 0.137 0.000 2.077 216 E HA -0.177 4.174 4.350 0.001 0.000 0.193 216 E C 1.907 178.615 176.600 0.179 0.000 0.989 216 E CA 0.817 57.299 56.400 0.137 0.000 0.800 216 E CB -0.273 29.485 29.700 0.097 0.000 0.746 216 E HN 0.283 nan 8.360 nan 0.000 0.452 217 F N 1.778 121.715 119.950 -0.022 0.000 2.065 217 F HA -0.199 4.329 4.527 0.001 0.000 0.298 217 F C 1.904 177.659 175.800 -0.076 0.000 1.112 217 F CA 1.396 59.369 58.000 -0.045 0.000 1.212 217 F CB -0.555 38.415 39.000 -0.050 0.000 0.975 217 F HN -0.059 nan 8.300 nan 0.000 0.476 218 L N -0.856 120.247 121.223 -0.200 0.000 2.141 218 L HA -0.216 4.125 4.340 0.001 0.000 0.209 218 L C 2.434 179.144 176.870 -0.267 0.000 1.094 218 L CA 0.254 54.804 54.840 -0.483 0.000 0.763 218 L CB -0.695 40.819 42.059 -0.907 0.000 0.908 218 L HN 0.176 nan 8.230 nan 0.000 0.437 219 L N -0.344 120.853 121.223 -0.044 0.000 2.012 219 L HA -0.224 4.117 4.340 0.001 0.000 0.210 219 L C 2.691 179.639 176.870 0.131 0.000 1.073 219 L CA 1.762 56.661 54.840 0.098 0.000 0.748 219 L CB -0.960 41.190 42.059 0.152 0.000 0.891 219 L HN 0.146 nan 8.230 nan 0.000 0.431 220 S N -0.614 115.190 115.700 0.172 0.000 2.368 220 S HA -0.164 4.307 4.470 0.001 0.000 0.225 220 S C 2.094 176.789 174.600 0.159 0.000 1.030 220 S CA 1.061 59.414 58.200 0.255 0.000 0.999 220 S CB -0.405 62.920 63.200 0.208 0.000 0.844 220 S HN 0.583 nan 8.310 nan 0.000 0.459 221 A N 1.359 124.177 122.820 -0.003 0.000 1.908 221 A HA -0.200 4.121 4.320 0.001 0.000 0.218 221 A C 2.024 179.599 177.584 -0.015 0.000 1.181 221 A CA 2.046 54.038 52.037 -0.074 0.000 0.627 221 A CB -0.667 18.175 19.000 -0.262 0.000 0.818 221 A HN 0.505 nan 8.150 nan 0.000 0.445 222 E N -1.399 118.803 120.200 0.004 0.000 2.110 222 E HA -0.212 4.139 4.350 0.001 0.000 0.193 222 E C 1.741 178.369 176.600 0.047 0.000 0.988 222 E CA 1.466 57.889 56.400 0.039 0.000 0.804 222 E CB -0.471 29.285 29.700 0.095 0.000 0.745 222 E HN 0.688 nan 8.360 nan 0.000 0.458 223 Y N 0.210 120.495 120.300 -0.025 0.000 2.333 223 Y HA -0.092 4.458 4.550 0.001 0.000 0.290 223 Y C 1.696 177.594 175.900 -0.003 0.000 1.144 223 Y CA 1.551 59.625 58.100 -0.042 0.000 1.228 223 Y CB 0.065 38.524 38.460 -0.003 0.000 0.985 223 Y HN 0.089 nan 8.280 nan 0.000 0.542 224 I N -0.609 120.047 120.570 0.144 0.000 2.277 224 I HA -0.225 3.946 4.170 0.001 0.000 0.243 224 I C 2.625 178.731 176.117 -0.019 0.000 1.094 224 I CA 0.984 62.325 61.300 0.068 0.000 1.393 224 I CB -0.730 37.323 38.000 0.088 0.000 1.078 224 I HN 0.242 nan 8.210 nan 0.000 0.417 225 A N 1.023 123.834 122.820 -0.015 0.000 1.978 225 A HA -0.225 4.096 4.320 0.001 0.000 0.220 225 A C 2.054 179.610 177.584 -0.047 0.000 1.170 225 A CA 1.825 53.852 52.037 -0.018 0.000 0.636 225 A CB -0.671 18.331 19.000 0.003 0.000 0.810 225 A HN 0.412 nan 8.150 nan 0.000 0.448 226 N N 0.605 119.242 118.700 -0.104 0.000 2.120 226 N HA -0.115 4.626 4.740 0.001 0.000 0.188 226 N C 1.684 177.097 175.510 -0.162 0.000 1.024 226 N CA 1.710 54.668 53.050 -0.153 0.000 0.852 226 N CB -0.398 37.925 38.487 -0.274 0.000 1.003 226 N HN 0.588 nan 8.380 nan 0.000 0.424 227 S N -0.900 114.683 115.700 -0.195 0.000 2.851 227 S HA 0.317 4.788 4.470 0.001 0.000 0.227 227 S C 1.317 175.867 174.600 -0.084 0.000 0.958 227 S CA 0.507 58.614 58.200 -0.155 0.000 0.990 227 S CB -0.062 63.037 63.200 -0.168 0.000 0.790 227 S HN 0.470 nan 8.310 nan 0.000 0.509 228 G N 1.349 110.112 108.800 -0.061 0.000 2.313 228 G HA2 -0.254 3.707 3.960 0.001 0.000 0.215 228 G HA3 -0.254 3.707 3.960 0.001 0.000 0.215 228 G C -0.018 174.873 174.900 -0.014 0.000 1.023 228 G CA -0.151 44.930 45.100 -0.032 0.000 0.626 228 G HN 0.581 nan 8.290 nan 0.000 0.503 229 N N 1.175 119.867 118.700 -0.013 0.000 2.406 229 N HA 0.478 5.219 4.740 0.001 0.000 0.251 229 N C 0.907 176.419 175.510 0.003 0.000 1.069 229 N CA 0.859 53.910 53.050 0.002 0.000 0.947 229 N CB 1.285 39.781 38.487 0.015 0.000 1.111 229 N HN 0.208 nan 8.380 nan 0.000 0.497 230 T N 1.982 116.539 114.554 0.005 0.000 3.069 230 T HA 0.174 4.525 4.350 0.001 0.000 0.252 230 T C 0.140 174.839 174.700 -0.002 0.000 1.053 230 T CA 0.194 62.297 62.100 0.006 0.000 0.964 230 T CB -0.007 68.867 68.868 0.009 0.000 1.005 230 T HN 0.366 nan 8.240 nan 0.000 0.532 231 K N 2.111 122.509 120.400 -0.003 0.000 2.142 231 K HA 0.397 4.718 4.320 0.001 0.000 0.250 231 K C -0.868 175.723 176.600 -0.016 0.000 1.148 231 K CA 0.017 56.297 56.287 -0.012 0.000 1.040 231 K CB 0.192 32.685 32.500 -0.012 0.000 1.569 231 K HN 0.415 nan 8.250 nan 0.000 0.361 232 I N 3.824 124.376 120.570 -0.029 0.000 2.418 232 I HA 0.344 4.515 4.170 0.001 0.000 0.287 232 I C -0.291 175.796 176.117 -0.050 0.000 1.008 232 I CA -0.839 60.438 61.300 -0.039 0.000 1.104 232 I CB 1.590 39.553 38.000 -0.062 0.000 1.264 232 I HN 0.261 nan 8.210 nan 0.000 0.438 233 I N 6.969 127.522 120.570 -0.028 0.000 2.339 233 I HA 0.377 4.548 4.170 0.001 0.000 0.290 233 I C -0.353 175.771 176.117 0.013 0.000 0.994 233 I CA -0.531 60.760 61.300 -0.015 0.000 1.191 233 I CB 1.078 39.073 38.000 -0.008 0.000 1.343 233 I HN 0.314 nan 8.210 nan 0.000 0.458 234 L N 5.830 127.063 121.223 0.016 0.000 2.357 234 L HA 0.509 4.850 4.340 0.001 0.000 0.273 234 L C -0.316 176.674 176.870 0.200 0.000 1.080 234 L CA -0.460 54.437 54.840 0.095 0.000 0.803 234 L CB 1.652 43.668 42.059 -0.072 0.000 1.174 234 L HN 0.642 nan 8.230 nan 0.000 0.443 235 C N 2.637 122.127 119.300 0.316 0.000 2.432 235 C HA 0.423 4.884 4.460 0.001 0.000 0.334 235 C C -0.175 174.881 174.990 0.111 0.000 1.155 235 C CA -0.649 58.475 59.018 0.177 0.000 1.335 235 C CB 0.979 28.773 27.740 0.090 0.000 1.964 235 C HN 0.878 nan 8.230 nan 0.000 0.444 236 E N 3.745 123.997 120.200 0.087 0.000 2.289 236 E HA 0.520 4.871 4.350 0.001 0.000 0.278 236 E C 0.511 177.104 176.600 -0.012 0.000 1.032 236 E CA 0.106 56.501 56.400 -0.008 0.000 0.854 236 E CB 0.569 30.294 29.700 0.042 0.000 1.046 236 E HN 0.704 nan 8.360 nan 0.000 0.409 237 R N 2.834 123.305 120.500 -0.049 0.000 2.569 237 R HA 0.470 4.811 4.340 0.001 0.000 0.422 237 R C 0.022 176.325 176.300 0.004 0.000 0.980 237 R CA -0.168 55.928 56.100 -0.008 0.000 1.164 237 R CB 0.094 30.376 30.300 -0.029 0.000 1.520 237 R HN 0.686 nan 8.270 nan 0.000 0.567 238 G N 0.981 109.774 108.800 -0.012 0.000 2.650 238 G HA2 0.042 4.003 3.960 0.001 0.000 0.686 238 G HA3 0.042 4.003 3.960 0.001 0.000 0.686 238 G C -0.584 174.326 174.900 0.016 0.000 1.205 238 G CA -0.503 44.596 45.100 -0.002 0.000 0.781 238 G HN 0.533 nan 8.290 nan 0.000 0.648 239 I N -1.891 118.690 120.570 0.018 0.000 2.957 239 I HA 0.893 5.064 4.170 0.001 0.000 0.310 239 I C 0.200 176.355 176.117 0.064 0.000 1.063 239 I CA -1.620 59.718 61.300 0.064 0.000 1.033 239 I CB 2.168 40.181 38.000 0.023 0.000 1.230 239 I HN 0.775 nan 8.210 nan 0.000 0.447 240 R N 2.149 122.735 120.500 0.144 0.000 2.340 240 R HA 0.543 4.884 4.340 0.001 0.000 0.300 240 R C -0.314 176.008 176.300 0.037 0.000 1.069 240 R CA 0.255 56.417 56.100 0.104 0.000 0.984 240 R CB 0.909 31.359 30.300 0.250 0.000 1.003 240 R HN 1.005 nan 8.270 nan 0.000 0.459 241 T N 0.559 115.091 114.554 -0.037 0.000 2.669 241 T HA 0.270 4.621 4.350 0.001 0.000 0.283 241 T C 0.776 175.430 174.700 -0.076 0.000 1.019 241 T CA -0.675 61.371 62.100 -0.090 0.000 1.039 241 T CB 0.334 69.028 68.868 -0.289 0.000 1.374 241 T HN 0.496 nan 8.240 nan 0.000 0.523 242 F N -0.271 119.691 119.950 0.020 0.000 2.604 242 F HA 0.403 4.931 4.527 0.001 0.000 0.298 242 F C 0.759 176.564 175.800 0.010 0.000 1.131 242 F CA -0.358 57.651 58.000 0.015 0.000 1.457 242 F CB -0.775 38.233 39.000 0.014 0.000 1.095 242 F HN 0.569 nan 8.300 nan 0.000 0.574 243 E N 1.319 121.222 120.200 -0.494 0.000 2.408 243 E HA 0.207 4.558 4.350 0.001 0.000 0.259 243 E C 0.496 177.034 176.600 -0.104 0.000 1.110 243 E CA 0.066 56.293 56.400 -0.288 0.000 0.929 243 E CB 1.111 30.570 29.700 -0.403 0.000 0.971 243 E HN 0.078 nan 8.360 nan 0.000 0.438 244 K N 1.546 121.917 120.400 -0.049 0.000 2.521 244 K HA 0.346 4.666 4.320 0.001 0.000 0.213 244 K C 1.256 177.836 176.600 -0.033 0.000 1.223 244 K CA 0.370 56.639 56.287 -0.029 0.000 1.013 244 K CB 0.600 33.101 32.500 0.001 0.000 1.017 244 K HN 0.523 nan 8.250 nan 0.000 0.591 245 A N 1.755 124.554 122.820 -0.035 0.000 2.178 245 A HA 0.008 4.329 4.320 0.001 0.000 0.218 245 A C 1.252 178.814 177.584 -0.036 0.000 1.157 245 A CA 1.643 53.663 52.037 -0.029 0.000 0.689 245 A CB -0.488 18.498 19.000 -0.024 0.000 0.787 245 A HN 0.549 nan 8.150 nan 0.000 0.465 246 T N -6.677 107.848 114.554 -0.050 0.000 2.864 246 T HA 0.625 4.976 4.350 0.001 0.000 0.299 246 T C 0.942 175.605 174.700 -0.061 0.000 1.166 246 T CA 0.003 62.073 62.100 -0.050 0.000 1.007 246 T CB 1.539 70.378 68.868 -0.048 0.000 1.219 246 T HN 0.369 nan 8.240 nan 0.000 0.506 247 R N 1.438 121.901 120.500 -0.062 0.000 2.088 247 R HA 0.090 4.430 4.340 0.001 0.000 0.232 247 R C 0.862 177.102 176.300 -0.099 0.000 1.136 247 R CA 1.992 58.042 56.100 -0.082 0.000 0.926 247 R CB -1.823 28.430 30.300 -0.079 0.000 0.837 247 R HN 0.859 nan 8.270 nan 0.000 0.429 248 N N -2.351 116.301 118.700 -0.081 0.000 2.653 248 N HA 0.450 5.191 4.740 0.001 0.000 0.294 248 N C -1.337 174.138 175.510 -0.058 0.000 1.305 248 N CA -0.385 52.621 53.050 -0.073 0.000 0.827 248 N CB 1.984 40.436 38.487 -0.058 0.000 1.415 248 N HN 0.184 nan 8.380 nan 0.000 0.546 249 T N 1.163 115.685 114.554 -0.054 0.000 2.756 249 T HA 0.297 4.648 4.350 0.001 0.000 0.290 249 T C -0.612 174.071 174.700 -0.029 0.000 0.985 249 T CA -0.476 61.590 62.100 -0.056 0.000 0.955 249 T CB 0.374 69.189 68.868 -0.089 0.000 0.930 249 T HN 0.241 nan 8.240 nan 0.000 0.451 250 L N 4.028 125.240 121.223 -0.018 0.000 2.500 250 L HA 0.210 4.551 4.340 0.001 0.000 0.272 250 L C 0.256 177.125 176.870 -0.002 0.000 1.149 250 L CA 0.035 54.873 54.840 -0.002 0.000 0.897 250 L CB 0.136 42.200 42.059 0.009 0.000 1.178 250 L HN 0.482 nan 8.230 nan 0.000 0.473 251 D N 4.487 124.887 120.400 0.002 0.000 2.517 251 D HA 0.013 4.654 4.640 0.001 0.000 0.220 251 D C 1.161 177.473 176.300 0.021 0.000 1.158 251 D CA -0.058 53.947 54.000 0.008 0.000 0.992 251 D CB 0.171 40.974 40.800 0.006 0.000 1.058 251 D HN 0.581 nan 8.370 nan 0.000 0.516 252 I N 2.050 122.632 120.570 0.020 0.000 2.394 252 I HA -0.204 3.967 4.170 0.001 0.000 0.251 252 I C 2.031 178.166 176.117 0.030 0.000 1.136 252 I CA 1.290 62.605 61.300 0.026 0.000 1.425 252 I CB -0.116 37.896 38.000 0.021 0.000 1.079 252 I HN 0.346 nan 8.210 nan 0.000 0.425 253 S N 0.386 116.103 115.700 0.029 0.000 2.515 253 S HA 0.056 4.527 4.470 0.001 0.000 0.231 253 S C 2.131 176.756 174.600 0.042 0.000 0.987 253 S CA 0.503 58.722 58.200 0.032 0.000 0.936 253 S CB -0.760 62.459 63.200 0.030 0.000 0.766 253 S HN 0.441 nan 8.310 nan 0.000 0.528 254 A N 1.402 124.251 122.820 0.049 0.000 2.067 254 A HA 0.128 4.449 4.320 0.001 0.000 0.219 254 A C 2.217 179.847 177.584 0.076 0.000 1.158 254 A CA 1.259 53.337 52.037 0.069 0.000 0.661 254 A CB -0.797 18.248 19.000 0.075 0.000 0.801 254 A HN 0.439 nan 8.150 nan 0.000 0.452 255 V N 0.473 120.423 119.914 0.060 0.000 2.255 255 V HA -0.124 3.997 4.120 0.001 0.000 0.243 255 V C -0.152 175.963 176.094 0.034 0.000 1.038 255 V CA 2.318 64.648 62.300 0.050 0.000 1.008 255 V CB -1.432 30.412 31.823 0.035 0.000 0.645 255 V HN 0.358 nan 8.190 nan 0.000 0.449 256 P HA -0.112 nan 4.420 nan 0.000 0.217 256 P C 1.835 179.159 177.300 0.040 0.000 1.150 256 P CA 1.527 64.643 63.100 0.026 0.000 0.832 256 P CB -0.038 31.677 31.700 0.024 0.000 0.787 257 I N -1.140 119.458 120.570 0.048 0.000 2.163 257 I HA -0.242 3.929 4.170 0.001 0.000 0.243 257 I C 2.282 178.434 176.117 0.059 0.000 1.085 257 I CA 1.577 62.911 61.300 0.056 0.000 1.347 257 I CB -0.524 37.513 38.000 0.062 0.000 1.044 257 I HN -0.120 nan 8.210 nan 0.000 0.408 258 I N 0.163 120.766 120.570 0.056 0.000 2.315 258 I HA -0.241 3.930 4.170 0.001 0.000 0.248 258 I C 2.690 178.832 176.117 0.041 0.000 1.117 258 I CA 1.098 62.419 61.300 0.035 0.000 1.404 258 I CB -0.388 37.634 38.000 0.037 0.000 1.071 258 I HN 0.152 nan 8.210 nan 0.000 0.419 259 R N 0.718 121.252 120.500 0.057 0.000 2.091 259 R HA -0.207 4.134 4.340 0.001 0.000 0.238 259 R C 2.378 178.729 176.300 0.086 0.000 1.136 259 R CA 1.269 57.417 56.100 0.080 0.000 0.959 259 R CB -0.338 29.992 30.300 0.052 0.000 0.856 259 R HN 0.298 nan 8.270 nan 0.000 0.437 260 K N 0.998 121.442 120.400 0.072 0.000 2.031 260 K HA -0.168 4.153 4.320 0.001 0.000 0.205 260 K C 1.869 178.525 176.600 0.093 0.000 1.049 260 K CA 1.493 57.826 56.287 0.077 0.000 0.939 260 K CB 0.122 32.661 32.500 0.065 0.000 0.717 260 K HN -0.052 nan 8.250 nan 0.000 0.438 261 E N 0.819 121.074 120.200 0.090 0.000 2.107 261 E HA -0.020 4.331 4.350 0.001 0.000 0.191 261 E C 0.331 177.001 176.600 0.117 0.000 0.982 261 E CA 0.439 56.911 56.400 0.120 0.000 0.809 261 E CB 0.140 29.917 29.700 0.128 0.000 0.756 261 E HN 0.151 nan 8.360 nan 0.000 0.459 262 S N -1.844 113.882 115.700 0.044 0.000 2.664 262 S HA 0.295 4.766 4.470 0.001 0.000 0.304 262 S C 0.255 174.870 174.600 0.025 0.000 1.099 262 S CA -0.334 57.841 58.200 -0.041 0.000 1.003 262 S CB 0.635 63.721 63.200 -0.190 0.000 1.092 262 S HN 0.454 nan 8.310 nan 0.000 0.525 263 H N 1.687 120.804 119.070 0.078 0.000 2.622 263 H HA 0.488 5.045 4.556 0.001 0.000 0.269 263 H C 0.133 175.486 175.328 0.041 0.000 0.977 263 H CA -0.350 55.757 56.048 0.098 0.000 1.179 263 H CB -0.376 29.500 29.762 0.189 0.000 1.458 263 H HN 0.275 nan 8.280 nan 0.000 0.531 264 L N 3.057 124.140 121.223 -0.233 0.000 2.439 264 L HA 0.235 4.576 4.340 0.001 0.000 0.269 264 L C -1.903 174.949 176.870 -0.030 0.000 1.179 264 L CA -2.157 52.604 54.840 -0.132 0.000 0.828 264 L CB 0.375 42.294 42.059 -0.234 0.000 1.106 264 L HN 0.156 nan 8.230 nan 0.000 0.467 265 P HA 0.138 nan 4.420 nan 0.000 0.271 265 P C -0.862 176.533 177.300 0.159 0.000 1.218 265 P CA -0.132 62.953 63.100 -0.025 0.000 0.780 265 P CB 1.394 32.989 31.700 -0.174 0.000 0.901 266 I N 3.053 123.864 120.570 0.402 0.000 2.468 266 I HA 0.283 4.454 4.170 0.001 0.000 0.284 266 I C -0.973 175.244 176.117 0.167 0.000 1.038 266 I CA -0.952 60.473 61.300 0.210 0.000 1.083 266 I CB 0.745 38.837 38.000 0.154 0.000 1.223 266 I HN 0.168 nan 8.210 nan 0.000 0.443 267 L N 6.600 127.896 121.223 0.122 0.000 2.400 267 L HA 0.712 5.053 4.340 0.001 0.000 0.264 267 L C -0.586 176.330 176.870 0.075 0.000 1.061 267 L CA -1.213 53.669 54.840 0.071 0.000 0.799 267 L CB 1.621 43.701 42.059 0.034 0.000 1.240 267 L HN 0.238 nan 8.230 nan 0.000 0.461 268 V N -0.242 119.708 119.914 0.060 0.000 2.680 268 V HA 0.268 4.389 4.120 0.001 0.000 0.309 268 V C -0.901 175.235 176.094 0.070 0.000 1.052 268 V CA -0.527 61.815 62.300 0.071 0.000 0.908 268 V CB 2.058 33.933 31.823 0.087 0.000 1.001 268 V HN 0.650 nan 8.190 nan 0.000 0.431 269 D N 5.827 126.271 120.400 0.073 0.000 2.473 269 D HA 0.355 4.996 4.640 0.001 0.000 0.226 269 D C -1.647 174.718 176.300 0.109 0.000 1.089 269 D CA -2.026 52.034 54.000 0.101 0.000 0.883 269 D CB 2.122 42.981 40.800 0.097 0.000 1.029 269 D HN 0.235 nan 8.370 nan 0.000 0.517 270 P HA -0.011 nan 4.420 nan 0.000 0.231 270 P C 0.951 178.296 177.300 0.075 0.000 1.168 270 P CA 0.283 63.434 63.100 0.085 0.000 0.779 270 P CB 0.655 32.407 31.700 0.087 0.000 0.844 271 S N -0.506 115.251 115.700 0.095 0.000 2.336 271 S HA -0.078 4.393 4.470 0.001 0.000 0.216 271 S C 1.939 176.518 174.600 -0.036 0.000 1.032 271 S CA 0.759 58.973 58.200 0.023 0.000 0.973 271 S CB -1.145 62.060 63.200 0.008 0.000 0.888 271 S HN 0.343 nan 8.310 nan 0.000 0.455 272 H N 1.653 120.734 119.070 0.017 0.000 2.428 272 H HA 0.025 4.582 4.556 0.002 0.000 0.296 272 H C 2.682 177.997 175.328 -0.021 0.000 1.062 272 H CA 1.481 57.526 56.048 -0.005 0.000 1.350 272 H CB -0.194 29.565 29.762 -0.004 0.000 1.403 272 H HN 0.492 nan 8.280 nan 0.000 0.533 273 S N 0.268 116.031 115.700 0.105 0.000 2.345 273 S HA -0.097 4.373 4.470 0.001 0.000 0.220 273 S C 2.464 177.069 174.600 0.009 0.000 1.031 273 S CA 1.050 59.275 58.200 0.042 0.000 0.996 273 S CB -0.904 62.318 63.200 0.037 0.000 0.882 273 S HN 0.411 nan 8.310 nan 0.000 0.445 274 G N 0.781 109.586 108.800 0.009 0.000 2.396 274 G HA2 0.334 4.294 3.960 0.001 0.000 0.214 274 G HA3 0.334 4.294 3.960 0.001 0.000 0.214 274 G C 1.290 176.176 174.900 -0.024 0.000 1.166 274 G CA 0.409 45.504 45.100 -0.008 0.000 0.793 274 G HN 1.547 nan 8.290 nan 0.000 0.533 275 G N -0.754 108.025 108.800 -0.035 0.000 2.155 275 G HA2 -0.288 3.673 3.960 0.001 0.000 0.257 275 G HA3 -0.288 3.673 3.960 0.001 0.000 0.257 275 G C 0.351 175.222 174.900 -0.049 0.000 0.983 275 G CA 0.530 45.596 45.100 -0.058 0.000 0.676 275 G HN 0.711 nan 8.290 nan 0.000 0.528 276 R N -1.060 119.421 120.500 -0.033 0.000 2.532 276 R HA 0.499 4.840 4.340 0.001 0.000 0.297 276 R C 1.250 177.544 176.300 -0.011 0.000 0.984 276 R CA -0.776 55.309 56.100 -0.023 0.000 0.884 276 R CB 1.054 31.343 30.300 -0.017 0.000 1.182 276 R HN 0.126 nan 8.270 nan 0.000 0.442 277 R N 1.334 121.828 120.500 -0.009 0.000 2.133 277 R HA -0.199 4.142 4.340 0.001 0.000 0.247 277 R C 0.852 177.163 176.300 0.018 0.000 1.151 277 R CA 2.450 58.556 56.100 0.009 0.000 0.971 277 R CB 0.101 30.404 30.300 0.006 0.000 0.866 277 R HN 0.648 nan 8.270 nan 0.000 0.447 278 D N -0.729 119.676 120.400 0.009 0.000 2.340 278 D HA -0.078 4.563 4.640 0.001 0.000 0.220 278 D C 1.399 177.705 176.300 0.011 0.000 1.039 278 D CA 0.453 54.459 54.000 0.011 0.000 0.866 278 D CB 0.009 40.812 40.800 0.005 0.000 0.913 278 D HN 0.352 nan 8.370 nan 0.000 0.523 279 L N -0.066 121.163 121.223 0.010 0.000 2.693 279 L HA 0.157 4.498 4.340 0.001 0.000 0.235 279 L C 1.971 178.853 176.870 0.020 0.000 1.127 279 L CA -0.105 54.742 54.840 0.011 0.000 0.914 279 L CB 0.530 42.591 42.059 0.004 0.000 1.193 279 L HN -0.123 nan 8.230 nan 0.000 0.502 280 V N 0.507 120.438 119.914 0.029 0.000 2.343 280 V HA -0.287 3.834 4.120 0.001 0.000 0.247 280 V C 2.269 178.388 176.094 0.041 0.000 1.051 280 V CA 1.941 64.268 62.300 0.045 0.000 1.036 280 V CB -0.176 31.685 31.823 0.065 0.000 0.654 280 V HN 0.335 nan 8.190 nan 0.000 0.451 281 I N -0.209 120.378 120.570 0.029 0.000 2.233 281 I HA -0.095 4.076 4.170 0.001 0.000 0.243 281 I C -0.151 175.972 176.117 0.010 0.000 1.093 281 I CA 1.323 62.632 61.300 0.015 0.000 1.380 281 I CB -1.444 36.560 38.000 0.006 0.000 1.067 281 I HN 0.348 nan 8.210 nan 0.000 0.413 282 P HA -0.160 nan 4.420 nan 0.000 0.215 282 P C 1.916 179.224 177.300 0.012 0.000 1.153 282 P CA 1.520 64.624 63.100 0.006 0.000 0.853 282 P CB 0.000 31.704 31.700 0.005 0.000 0.788 283 L N -1.486 119.750 121.223 0.022 0.000 2.156 283 L HA -0.091 4.250 4.340 0.001 0.000 0.208 283 L C 2.295 179.195 176.870 0.049 0.000 1.095 283 L CA 1.237 56.096 54.840 0.032 0.000 0.770 283 L CB -0.835 41.245 42.059 0.035 0.000 0.914 283 L HN -0.018 nan 8.230 nan 0.000 0.439 284 S N -0.410 115.323 115.700 0.056 0.000 2.406 284 S HA -0.072 4.398 4.470 0.001 0.000 0.228 284 S C 2.038 176.669 174.600 0.052 0.000 1.020 284 S CA 0.856 59.109 58.200 0.089 0.000 0.965 284 S CB -0.082 63.172 63.200 0.089 0.000 0.798 284 S HN 0.367 nan 8.310 nan 0.000 0.488 285 R N 1.131 121.634 120.500 0.005 0.000 2.092 285 R HA 0.053 4.394 4.340 0.001 0.000 0.231 285 R C 2.494 178.777 176.300 -0.029 0.000 1.119 285 R CA 1.170 57.248 56.100 -0.037 0.000 0.970 285 R CB -0.402 29.877 30.300 -0.035 0.000 0.864 285 R HN 0.384 nan 8.270 nan 0.000 0.440 286 A N 1.310 124.130 122.820 -0.000 0.000 1.930 286 A HA -0.027 4.294 4.320 0.001 0.000 0.217 286 A C 2.360 179.957 177.584 0.021 0.000 1.175 286 A CA 1.422 53.462 52.037 0.005 0.000 0.627 286 A CB -0.443 18.565 19.000 0.013 0.000 0.815 286 A HN 0.359 nan 8.150 nan 0.000 0.443 287 A N -0.034 122.819 122.820 0.055 0.000 1.858 287 A HA -0.117 4.204 4.320 0.001 0.000 0.216 287 A C 2.200 179.854 177.584 0.117 0.000 1.190 287 A CA 1.559 53.659 52.037 0.106 0.000 0.617 287 A CB -0.616 18.487 19.000 0.172 0.000 0.827 287 A HN 0.597 nan 8.150 nan 0.000 0.443 288 I N -0.742 119.859 120.570 0.051 0.000 2.315 288 I HA -0.181 3.990 4.170 0.001 0.000 0.248 288 I C 2.590 178.637 176.117 -0.118 0.000 1.117 288 I CA 1.254 62.464 61.300 -0.151 0.000 1.404 288 I CB -0.133 37.438 38.000 -0.715 0.000 1.071 288 I HN 0.326 nan 8.210 nan 0.000 0.419 289 A N -0.323 122.445 122.820 -0.088 0.000 1.969 289 A HA -0.154 4.167 4.320 0.001 0.000 0.218 289 A C 2.321 179.885 177.584 -0.034 0.000 1.169 289 A CA 1.585 53.584 52.037 -0.065 0.000 0.635 289 A CB -0.891 18.078 19.000 -0.052 0.000 0.810 289 A HN 0.363 nan 8.150 nan 0.000 0.445 290 V N -0.957 118.949 119.914 -0.014 0.000 3.217 290 V HA 0.295 4.416 4.120 0.001 0.000 0.264 290 V C 1.435 177.521 176.094 -0.012 0.000 1.135 290 V CA 1.647 63.944 62.300 -0.005 0.000 1.142 290 V CB -0.101 31.727 31.823 0.009 0.000 0.754 290 V HN 1.227 nan 8.190 nan 0.000 0.484 291 G N -0.673 108.117 108.800 -0.018 0.000 2.143 291 G HA2 -0.042 3.919 3.960 0.001 0.000 0.175 291 G HA3 -0.042 3.919 3.960 0.001 0.000 0.175 291 G C 0.209 175.043 174.900 -0.110 0.000 1.004 291 G CA 0.085 45.156 45.100 -0.050 0.000 0.671 291 G HN 1.154 nan 8.290 nan 0.000 0.512 292 A N -0.112 122.705 122.820 -0.005 0.000 2.406 292 A HA 0.556 4.877 4.320 0.001 0.000 0.243 292 A C 1.026 178.627 177.584 0.029 0.000 1.082 292 A CA 0.355 52.392 52.037 -0.001 0.000 0.786 292 A CB 0.126 19.208 19.000 0.136 0.000 1.029 292 A HN 0.455 nan 8.150 nan 0.000 0.495 293 H N 0.417 119.566 119.070 0.132 0.000 2.539 293 H HA 0.325 4.882 4.556 0.001 0.000 0.269 293 H C 1.035 176.274 175.328 -0.147 0.000 0.980 293 H CA 1.012 57.115 56.048 0.091 0.000 1.152 293 H CB 0.071 29.870 29.762 0.060 0.000 1.407 293 H HN 0.997 nan 8.280 nan 0.000 0.564 294 G N 0.582 109.195 108.800 -0.312 0.000 2.359 294 G HA2 0.251 4.212 3.960 0.001 0.000 0.293 294 G HA3 0.251 4.212 3.960 0.001 0.000 0.293 294 G C -1.530 173.076 174.900 -0.490 0.000 1.300 294 G CA -0.483 44.012 45.100 -1.008 0.000 0.888 294 G HN 0.178 nan 8.290 nan 0.000 0.541 295 I N -2.015 118.310 120.570 -0.408 0.000 2.722 295 I HA 0.811 4.982 4.170 0.001 0.000 0.295 295 I C -0.858 175.247 176.117 -0.020 0.000 1.161 295 I CA -1.297 59.952 61.300 -0.086 0.000 1.032 295 I CB 2.471 40.502 38.000 0.051 0.000 1.244 295 I HN 0.733 nan 8.210 nan 0.000 0.421 296 I N 6.013 126.610 120.570 0.046 0.000 2.339 296 I HA 0.658 4.829 4.170 0.001 0.000 0.290 296 I C -1.314 174.887 176.117 0.141 0.000 0.994 296 I CA -0.627 60.724 61.300 0.085 0.000 1.191 296 I CB 1.360 39.403 38.000 0.071 0.000 1.343 296 I HN 0.477 nan 8.210 nan 0.000 0.458 297 V N 6.680 126.703 119.914 0.181 0.000 2.735 297 V HA 0.389 4.510 4.120 0.001 0.000 0.310 297 V C -0.416 175.805 176.094 0.211 0.000 1.061 297 V CA -0.760 61.677 62.300 0.228 0.000 0.913 297 V CB 2.022 34.049 31.823 0.340 0.000 1.005 297 V HN 0.675 nan 8.190 nan 0.000 0.428 298 E N 2.456 122.764 120.200 0.180 0.000 2.200 298 E HA 0.593 4.944 4.350 0.001 0.000 0.283 298 E C -1.233 175.462 176.600 0.159 0.000 1.015 298 E CA -0.295 56.190 56.400 0.141 0.000 0.819 298 E CB 1.935 31.682 29.700 0.078 0.000 1.081 298 E HN 0.451 nan 8.360 nan 0.000 0.397 299 V N 3.152 123.146 119.914 0.134 0.000 2.876 299 V HA 0.405 4.526 4.120 0.001 0.000 0.312 299 V C -0.539 175.674 176.094 0.199 0.000 1.085 299 V CA -0.889 61.499 62.300 0.146 0.000 0.945 299 V CB 2.079 33.880 31.823 -0.037 0.000 1.017 299 V HN 0.693 nan 8.190 nan 0.000 0.428 300 H N 4.841 123.955 119.070 0.073 0.000 3.087 300 H HA 0.291 4.848 4.556 0.001 0.000 0.348 300 H C -2.491 172.690 175.328 -0.246 0.000 1.092 300 H CA -1.116 54.917 56.048 -0.025 0.000 1.285 300 H CB 3.536 33.276 29.762 -0.036 0.000 1.875 300 H HN 0.374 nan 8.280 nan 0.000 0.512 301 P HA -0.099 nan 4.420 nan 0.000 0.219 301 P C -0.338 176.706 177.300 -0.427 0.000 1.146 301 P CA 1.194 63.687 63.100 -1.012 0.000 0.808 301 P CB 0.701 31.907 31.700 -0.824 0.000 0.779 302 E N -1.321 118.917 120.200 0.065 0.000 2.923 302 E HA 0.176 4.527 4.350 0.001 0.000 0.266 302 E C -2.234 174.395 176.600 0.048 0.000 1.157 302 E CA -1.825 54.611 56.400 0.060 0.000 0.795 302 E CB 1.489 31.192 29.700 0.005 0.000 1.454 302 E HN 0.020 nan 8.360 nan 0.000 0.386 303 P HA -0.231 nan 4.420 nan 0.000 0.216 303 P C 0.882 178.066 177.300 -0.194 0.000 1.154 303 P CA 1.348 64.349 63.100 -0.164 0.000 0.865 303 P CB 0.347 32.005 31.700 -0.070 0.000 0.789 304 E N -0.662 119.464 120.200 -0.123 0.000 2.153 304 E HA -0.144 4.207 4.350 0.001 0.000 0.194 304 E C 1.369 177.895 176.600 -0.122 0.000 0.988 304 E CA 0.804 57.141 56.400 -0.106 0.000 0.811 304 E CB -0.199 29.457 29.700 -0.073 0.000 0.746 304 E HN 0.177 nan 8.360 nan 0.000 0.466 305 K N 0.283 120.603 120.400 -0.134 0.000 2.387 305 K HA 0.233 4.554 4.320 0.001 0.000 0.198 305 K C 0.077 176.565 176.600 -0.186 0.000 1.022 305 K CA -0.120 56.096 56.287 -0.118 0.000 1.128 305 K CB 0.560 33.024 32.500 -0.061 0.000 0.853 305 K HN 0.001 nan 8.250 nan 0.000 0.523 306 A N 1.016 123.612 122.820 -0.373 0.000 2.520 306 A HA 0.045 4.366 4.320 0.001 0.000 0.235 306 A C 1.196 178.636 177.584 -0.240 0.000 1.065 306 A CA -0.101 51.617 52.037 -0.531 0.000 0.764 306 A CB 0.246 18.825 19.000 -0.702 0.000 1.002 306 A HN 0.100 nan 8.150 nan 0.000 0.502 307 L N 1.403 122.523 121.223 -0.171 0.000 2.156 307 L HA 0.033 4.374 4.340 0.001 0.000 0.208 307 L C 1.343 178.179 176.870 -0.058 0.000 1.095 307 L CA 2.195 56.943 54.840 -0.152 0.000 0.770 307 L CB -0.872 41.009 42.059 -0.296 0.000 0.914 307 L HN 0.912 nan 8.230 nan 0.000 0.439 308 S N -3.482 112.204 115.700 -0.024 0.000 2.537 308 S HA 0.428 4.899 4.470 0.001 0.000 0.270 308 S C -0.412 174.173 174.600 -0.026 0.000 1.142 308 S CA -0.822 57.385 58.200 0.012 0.000 0.870 308 S CB 1.937 65.199 63.200 0.104 0.000 1.112 308 S HN 0.109 nan 8.310 nan 0.000 0.466 309 D N 0.598 120.975 120.400 -0.038 0.000 2.911 309 D HA -0.140 4.500 4.640 0.001 0.000 0.227 309 D C 1.231 177.476 176.300 -0.093 0.000 1.164 309 D CA 1.506 55.465 54.000 -0.070 0.000 0.782 309 D CB -1.347 39.408 40.800 -0.075 0.000 1.094 309 D HN 0.911 nan 8.370 nan 0.000 0.425 310 G N 0.801 109.532 108.800 -0.115 0.000 2.432 310 G HA2 -0.300 3.661 3.960 0.001 0.000 0.219 310 G HA3 -0.300 3.661 3.960 0.001 0.000 0.219 310 G C 1.530 176.371 174.900 -0.098 0.000 1.135 310 G CA 1.288 46.299 45.100 -0.148 0.000 0.767 310 G HN 0.564 nan 8.290 nan 0.000 0.550 311 K N 0.563 120.914 120.400 -0.082 0.000 2.209 311 K HA -0.144 4.177 4.320 0.001 0.000 0.204 311 K C 2.078 178.646 176.600 -0.054 0.000 1.048 311 K CA 1.561 57.810 56.287 -0.063 0.000 0.940 311 K CB -0.223 32.243 32.500 -0.058 0.000 0.729 311 K HN 0.567 nan 8.250 nan 0.000 0.451 312 Q N 0.612 120.371 119.800 -0.069 0.000 2.247 312 Q HA 0.243 4.584 4.340 0.001 0.000 0.211 312 Q C -0.474 175.507 176.000 -0.033 0.000 0.861 312 Q CA -0.349 55.416 55.803 -0.064 0.000 0.949 312 Q CB 0.761 29.427 28.738 -0.119 0.000 1.115 312 Q HN -0.001 nan 8.270 nan 0.000 0.507 313 S N 1.576 117.264 115.700 -0.020 0.000 2.537 313 S HA 0.408 4.879 4.470 0.001 0.000 0.275 313 S C -0.071 174.574 174.600 0.074 0.000 1.272 313 S CA -0.648 57.574 58.200 0.037 0.000 1.050 313 S CB 0.880 64.100 63.200 0.032 0.000 0.961 313 S HN 0.288 nan 8.310 nan 0.000 0.496 314 L N 3.320 124.632 121.223 0.148 0.000 2.395 314 L HA 0.307 4.648 4.340 0.001 0.000 0.269 314 L C 0.637 177.621 176.870 0.189 0.000 1.133 314 L CA -0.858 54.094 54.840 0.187 0.000 0.812 314 L CB 0.468 42.711 42.059 0.307 0.000 1.125 314 L HN 0.659 nan 8.230 nan 0.000 0.452 315 D N 0.778 121.258 120.400 0.134 0.000 2.440 315 D HA 0.033 4.674 4.640 0.001 0.000 0.269 315 D C 0.894 177.333 176.300 0.232 0.000 1.249 315 D CA -0.191 53.846 54.000 0.061 0.000 1.055 315 D CB 0.370 41.144 40.800 -0.045 0.000 1.104 315 D HN 0.195 nan 8.370 nan 0.000 0.561 316 F N -0.645 119.208 119.950 -0.162 0.000 2.146 316 F HA -0.006 4.522 4.527 0.001 0.000 0.298 316 F C 2.417 178.164 175.800 -0.088 0.000 1.096 316 F CA 1.050 58.782 58.000 -0.446 0.000 1.275 316 F CB -1.096 37.283 39.000 -1.035 0.000 1.008 316 F HN 0.559 nan 8.300 nan 0.000 0.480 317 E N 0.201 120.487 120.200 0.143 0.000 2.058 317 E HA -0.223 4.128 4.350 0.001 0.000 0.194 317 E C 2.191 178.900 176.600 0.181 0.000 0.997 317 E CA 1.110 57.594 56.400 0.140 0.000 0.801 317 E CB -0.142 29.602 29.700 0.073 0.000 0.746 317 E HN 0.166 nan 8.360 nan 0.000 0.450 318 L N -0.006 121.326 121.223 0.181 0.000 2.093 318 L HA -0.080 4.261 4.340 0.001 0.000 0.208 318 L C 2.149 179.152 176.870 0.222 0.000 1.085 318 L CA 1.401 56.340 54.840 0.166 0.000 0.755 318 L CB -0.711 41.431 42.059 0.140 0.000 0.904 318 L HN 0.241 nan 8.230 nan 0.000 0.435 319 F N 0.686 120.767 119.950 0.219 0.000 2.186 319 F HA -0.209 4.318 4.527 0.001 0.000 0.299 319 F C 2.466 178.409 175.800 0.238 0.000 1.090 319 F CA 1.936 60.090 58.000 0.257 0.000 1.307 319 F CB -0.316 38.920 39.000 0.394 0.000 1.019 319 F HN 0.011 nan 8.300 nan 0.000 0.489 320 K N 0.510 121.207 120.400 0.495 0.000 2.063 320 K HA -0.243 4.078 4.320 0.001 0.000 0.208 320 K C 1.956 178.605 176.600 0.081 0.000 1.048 320 K CA 1.877 58.342 56.287 0.298 0.000 0.928 320 K CB -1.313 31.398 32.500 0.352 0.000 0.713 320 K HN 0.630 nan 8.250 nan 0.000 0.442 321 E N -0.168 120.078 120.200 0.076 0.000 2.077 321 E HA -0.157 4.194 4.350 0.001 0.000 0.193 321 E C 2.103 178.673 176.600 -0.049 0.000 0.989 321 E CA 1.170 57.581 56.400 0.019 0.000 0.800 321 E CB -0.121 29.600 29.700 0.036 0.000 0.746 321 E HN 0.368 nan 8.360 nan 0.000 0.452 322 L N 0.752 121.908 121.223 -0.113 0.000 1.971 322 L HA -0.197 4.144 4.340 0.001 0.000 0.215 322 L C 2.318 179.064 176.870 -0.207 0.000 1.072 322 L CA 1.708 56.434 54.840 -0.190 0.000 0.758 322 L CB -0.855 41.001 42.059 -0.338 0.000 0.889 322 L HN 0.065 nan 8.230 nan 0.000 0.433 323 V N -0.113 119.620 119.914 -0.301 0.000 2.282 323 V HA -0.381 3.740 4.120 0.001 0.000 0.249 323 V C 2.653 178.692 176.094 -0.091 0.000 1.057 323 V CA 2.250 64.435 62.300 -0.191 0.000 1.032 323 V CB -0.862 30.855 31.823 -0.176 0.000 0.645 323 V HN 0.609 nan 8.190 nan 0.000 0.447 324 Q N -0.473 119.285 119.800 -0.069 0.000 2.096 324 Q HA -0.257 4.084 4.340 0.001 0.000 0.204 324 Q C 2.286 178.257 176.000 -0.048 0.000 0.982 324 Q CA 1.955 57.734 55.803 -0.040 0.000 0.850 324 Q CB -0.195 28.532 28.738 -0.019 0.000 0.901 324 Q HN 0.720 nan 8.270 nan 0.000 0.422 325 E N -0.270 119.895 120.200 -0.059 0.000 2.112 325 E HA -0.108 4.243 4.350 0.001 0.000 0.190 325 E C 2.041 178.587 176.600 -0.090 0.000 0.979 325 E CA 0.586 56.948 56.400 -0.063 0.000 0.814 325 E CB 0.073 29.740 29.700 -0.055 0.000 0.762 325 E HN 0.308 nan 8.360 nan 0.000 0.460 326 M N 1.011 120.551 119.600 -0.101 0.000 2.086 326 M HA -0.158 4.322 4.480 0.001 0.000 0.261 326 M C 1.995 178.205 176.300 -0.150 0.000 1.067 326 M CA 1.627 56.833 55.300 -0.156 0.000 1.116 326 M CB -0.782 31.777 32.600 -0.067 0.000 1.348 326 M HN -0.026 nan 8.290 nan 0.000 0.407 327 K N -0.123 120.231 120.400 -0.077 0.000 2.148 327 K HA -0.160 4.160 4.320 0.001 0.000 0.204 327 K C 2.105 178.669 176.600 -0.061 0.000 1.050 327 K CA 1.070 57.326 56.287 -0.052 0.000 0.942 327 K CB -0.122 32.365 32.500 -0.022 0.000 0.724 327 K HN 0.264 nan 8.250 nan 0.000 0.446 328 K N 1.306 121.669 120.400 -0.063 0.000 2.026 328 K HA -0.124 4.197 4.320 0.001 0.000 0.208 328 K C 2.008 178.565 176.600 -0.072 0.000 1.048 328 K CA 1.159 57.412 56.287 -0.056 0.000 0.929 328 K CB -0.033 32.438 32.500 -0.048 0.000 0.713 328 K HN 0.037 nan 8.250 nan 0.000 0.439 329 L N 0.351 121.513 121.223 -0.102 0.000 2.093 329 L HA -0.101 4.240 4.340 0.001 0.000 0.208 329 L C 2.554 179.342 176.870 -0.136 0.000 1.085 329 L CA 0.973 55.740 54.840 -0.121 0.000 0.755 329 L CB -0.450 41.513 42.059 -0.159 0.000 0.904 329 L HN 0.297 nan 8.230 nan 0.000 0.435 330 A N -0.046 122.680 122.820 -0.157 0.000 1.978 330 A HA -0.235 4.086 4.320 0.001 0.000 0.220 330 A C 1.863 179.400 177.584 -0.079 0.000 1.170 330 A CA 2.037 53.990 52.037 -0.139 0.000 0.636 330 A CB -0.420 18.514 19.000 -0.111 0.000 0.810 330 A HN 0.371 nan 8.150 nan 0.000 0.448 331 D N 0.003 120.366 120.400 -0.063 0.000 2.103 331 D HA 0.028 4.669 4.640 0.001 0.000 0.199 331 D C 2.218 178.492 176.300 -0.044 0.000 0.978 331 D CA 1.476 55.450 54.000 -0.043 0.000 0.829 331 D CB -0.576 40.203 40.800 -0.033 0.000 0.981 331 D HN 0.406 nan 8.370 nan 0.000 0.464 332 A N 0.460 123.250 122.820 -0.050 0.000 2.019 332 A HA -0.072 4.249 4.320 0.001 0.000 0.219 332 A C 2.237 179.793 177.584 -0.046 0.000 1.164 332 A CA 0.857 52.867 52.037 -0.044 0.000 0.644 332 A CB -0.528 18.444 19.000 -0.046 0.000 0.805 332 A HN 0.207 nan 8.150 nan 0.000 0.449 333 L N -1.879 119.308 121.223 -0.059 0.000 2.416 333 L HA 0.224 4.565 4.340 0.001 0.000 0.216 333 L C 1.533 178.376 176.870 -0.045 0.000 1.098 333 L CA 0.548 55.353 54.840 -0.057 0.000 0.840 333 L CB -0.166 41.843 42.059 -0.082 0.000 0.981 333 L HN 0.544 nan 8.230 nan 0.000 0.462 334 G N 1.512 110.285 108.800 -0.045 0.000 2.248 334 G HA2 -0.189 3.772 3.960 0.001 0.000 0.263 334 G HA3 -0.189 3.772 3.960 0.001 0.000 0.263 334 G C -0.080 174.794 174.900 -0.042 0.000 1.082 334 G CA 0.235 45.312 45.100 -0.039 0.000 0.863 334 G HN 0.262 nan 8.290 nan 0.000 0.495 335 V N -3.661 116.228 119.914 -0.041 0.000 3.113 335 V HA 0.926 5.047 4.120 0.001 0.000 0.316 335 V C 0.057 176.145 176.094 -0.009 0.000 1.125 335 V CA -1.319 60.965 62.300 -0.027 0.000 1.026 335 V CB 2.217 34.051 31.823 0.018 0.000 1.080 335 V HN 0.457 nan 8.190 nan 0.000 0.444 336 K N 1.819 122.224 120.400 0.008 0.000 2.339 336 K HA 0.637 4.958 4.320 0.001 0.000 0.264 336 K C -1.123 175.607 176.600 0.217 0.000 0.986 336 K CA -0.599 55.733 56.287 0.075 0.000 0.866 336 K CB 1.734 34.252 32.500 0.030 0.000 1.103 336 K HN 0.730 nan 8.250 nan 0.000 0.441 337 V N 5.126 125.155 119.914 0.191 0.000 2.637 337 V HA 0.101 4.222 4.120 0.001 0.000 0.296 337 V C 0.169 176.387 176.094 0.206 0.000 1.046 337 V CA -0.064 62.386 62.300 0.250 0.000 1.066 337 V CB 0.604 32.540 31.823 0.188 0.000 0.968 337 V HN 1.022 nan 8.190 nan 0.000 0.483 338 N N 0.000 118.815 118.700 0.192 0.000 1.763 338 N HA 0.000 4.741 4.740 0.001 0.000 0.220 338 N CA 0.000 53.124 53.050 0.124 0.000 0.885 338 N CB 0.000 38.558 38.487 0.118 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667