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_F 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 0.000 176.185 176.300 -0.192 0.000 1.140 1 M CA 0.000 55.182 55.300 -0.196 0.000 0.988 1 M CB 0.000 32.455 32.600 -0.242 0.000 1.302 2 I N 2.573 123.049 120.570 -0.156 0.000 2.354 2 I HA 0.562 4.730 4.170 -0.005 0.000 0.292 2 I C -0.591 175.449 176.117 -0.128 0.000 0.989 2 I CA -0.911 60.317 61.300 -0.120 0.000 1.188 2 I CB 1.395 39.350 38.000 -0.074 0.000 1.342 2 I HN 0.517 nan 8.210 nan 0.000 0.457 3 V N 7.227 127.072 119.914 -0.114 0.000 2.334 3 V HA 0.331 4.448 4.120 -0.005 0.000 0.281 3 V C 0.140 176.223 176.094 -0.019 0.000 1.016 3 V CA -0.713 61.541 62.300 -0.077 0.000 0.832 3 V CB 1.981 33.753 31.823 -0.084 0.000 0.999 3 V HN 0.433 nan 8.190 nan 0.000 0.439 4 V N 6.855 126.766 119.914 -0.006 0.000 2.432 4 V HA 0.401 4.518 4.120 -0.005 0.000 0.275 4 V C 0.155 176.262 176.094 0.022 0.000 1.043 4 V CA -0.390 61.914 62.300 0.007 0.000 0.925 4 V CB 1.416 33.242 31.823 0.003 0.000 0.985 4 V HN 0.612 nan 8.190 nan 0.000 0.466 5 L N 4.752 125.990 121.223 0.025 0.000 2.334 5 L HA 0.452 4.789 4.340 -0.005 0.000 0.277 5 L C 0.611 177.496 176.870 0.024 0.000 1.075 5 L CA -0.667 54.192 54.840 0.031 0.000 0.804 5 L CB 0.962 43.041 42.059 0.033 0.000 1.174 5 L HN 0.560 nan 8.230 nan 0.000 0.438 6 K N 3.119 123.534 120.400 0.025 0.000 2.469 6 K HA 0.102 4.419 4.320 -0.005 0.000 0.274 6 K C -2.196 174.414 176.600 0.017 0.000 0.983 6 K CA -1.307 54.992 56.287 0.020 0.000 0.974 6 K CB 0.000 32.512 32.500 0.020 0.000 0.913 6 K HN 0.321 nan 8.250 nan 0.000 0.493 7 P HA -0.071 nan 4.420 nan 0.000 0.266 7 P C 0.513 177.820 177.300 0.012 0.000 1.195 7 P CA 0.509 63.616 63.100 0.012 0.000 0.768 7 P CB 0.667 32.373 31.700 0.010 0.000 0.838 8 G N 1.575 110.382 108.800 0.012 0.000 2.176 8 G HA2 -0.231 3.727 3.960 -0.005 0.000 0.253 8 G HA3 -0.231 3.727 3.960 -0.005 0.000 0.253 8 G C 0.370 175.277 174.900 0.013 0.000 0.979 8 G CA 0.039 45.146 45.100 0.011 0.000 0.641 8 G HN 0.614 nan 8.290 nan 0.000 0.530 9 S N 1.054 116.763 115.700 0.016 0.000 2.568 9 S HA 0.507 4.974 4.470 -0.005 0.000 0.282 9 S C 0.994 175.604 174.600 0.017 0.000 1.338 9 S CA 0.658 58.869 58.200 0.018 0.000 1.045 9 S CB 1.062 64.276 63.200 0.023 0.000 0.873 9 S HN 1.221 nan 8.310 nan 0.000 0.516 10 T N -0.453 114.112 114.554 0.017 0.000 2.923 10 T HA 0.424 4.771 4.350 -0.005 0.000 0.281 10 T C 0.974 175.684 174.700 0.017 0.000 0.995 10 T CA -0.690 61.419 62.100 0.015 0.000 0.985 10 T CB 0.819 69.695 68.868 0.012 0.000 1.114 10 T HN 0.457 nan 8.240 nan 0.000 0.548 11 E N -0.020 120.189 120.200 0.015 0.000 2.153 11 E HA -0.128 4.219 4.350 -0.005 0.000 0.194 11 E C 1.971 178.582 176.600 0.018 0.000 0.988 11 E CA 1.537 57.947 56.400 0.017 0.000 0.811 11 E CB -0.249 29.459 29.700 0.013 0.000 0.746 11 E HN 0.840 nan 8.360 nan 0.000 0.466 12 E N -0.103 120.106 120.200 0.015 0.000 2.077 12 E HA -0.215 4.133 4.350 -0.005 0.000 0.193 12 E C 1.271 177.881 176.600 0.017 0.000 0.989 12 E CA 1.425 57.833 56.400 0.013 0.000 0.800 12 E CB -0.025 29.681 29.700 0.010 0.000 0.746 12 E HN 0.281 nan 8.360 nan 0.000 0.452 13 D N 0.515 120.927 120.400 0.020 0.000 2.117 13 D HA -0.165 4.472 4.640 -0.005 0.000 0.197 13 D C 2.079 178.401 176.300 0.036 0.000 0.987 13 D CA 0.987 55.003 54.000 0.026 0.000 0.829 13 D CB -0.189 40.627 40.800 0.026 0.000 0.961 13 D HN 0.328 nan 8.370 nan 0.000 0.460 14 I N 0.831 121.423 120.570 0.036 0.000 2.226 14 I HA -0.243 3.924 4.170 -0.005 0.000 0.245 14 I C 2.495 178.641 176.117 0.048 0.000 1.100 14 I CA 1.010 62.337 61.300 0.045 0.000 1.374 14 I CB -0.119 37.904 38.000 0.038 0.000 1.057 14 I HN -0.081 nan 8.210 nan 0.000 0.413 15 R N 0.795 121.315 120.500 0.035 0.000 2.152 15 R HA -0.153 4.184 4.340 -0.005 0.000 0.232 15 R C 2.205 178.523 176.300 0.029 0.000 1.117 15 R CA 1.075 57.194 56.100 0.031 0.000 0.981 15 R CB -0.208 30.104 30.300 0.020 0.000 0.870 15 R HN 0.408 nan 8.270 nan 0.000 0.451 16 K N 0.126 120.542 120.400 0.026 0.000 2.057 16 K HA -0.070 4.247 4.320 -0.005 0.000 0.206 16 K C 2.042 178.656 176.600 0.024 0.000 1.050 16 K CA 1.178 57.474 56.287 0.014 0.000 0.935 16 K CB -0.017 32.488 32.500 0.009 0.000 0.715 16 K HN -0.020 nan 8.250 nan 0.000 0.439 17 V N 0.958 120.915 119.914 0.071 0.000 2.379 17 V HA -0.194 3.923 4.120 -0.005 0.000 0.245 17 V C 2.237 178.436 176.094 0.176 0.000 1.044 17 V CA 1.324 63.715 62.300 0.152 0.000 1.036 17 V CB -0.243 31.703 31.823 0.206 0.000 0.664 17 V HN 0.068 nan 8.190 nan 0.000 0.453 18 V N 0.506 120.492 119.914 0.121 0.000 2.332 18 V HA -0.287 3.830 4.120 -0.005 0.000 0.248 18 V C 2.953 179.099 176.094 0.086 0.000 1.055 18 V CA 2.677 65.043 62.300 0.109 0.000 1.038 18 V CB -1.226 30.642 31.823 0.075 0.000 0.651 18 V HN 0.682 nan 8.190 nan 0.000 0.450 19 K N -0.129 120.298 120.400 0.045 0.000 2.026 19 K HA -0.169 4.148 4.320 -0.005 0.000 0.208 19 K C 2.088 178.684 176.600 -0.008 0.000 1.048 19 K CA 1.890 58.184 56.287 0.012 0.000 0.929 19 K CB -1.010 31.484 32.500 -0.011 0.000 0.713 19 K HN 0.356 nan 8.250 nan 0.000 0.439 20 L N 0.707 121.910 121.223 -0.033 0.000 1.989 20 L HA -0.038 4.300 4.340 -0.005 0.000 0.211 20 L C 2.767 179.674 176.870 0.062 0.000 1.071 20 L CA 2.544 57.318 54.840 -0.109 0.000 0.749 20 L CB -0.977 40.880 42.059 -0.337 0.000 0.890 20 L HN 0.425 nan 8.230 nan 0.000 0.431 21 A N -0.976 121.985 122.820 0.234 0.000 1.940 21 A HA -0.256 4.061 4.320 -0.005 0.000 0.219 21 A C 2.170 179.897 177.584 0.239 0.000 1.176 21 A CA 1.992 54.265 52.037 0.394 0.000 0.631 21 A CB -0.678 18.530 19.000 0.347 0.000 0.814 21 A HN 0.663 nan 8.150 nan 0.000 0.446 22 E N 0.051 120.325 120.200 0.124 0.000 2.152 22 E HA -0.120 4.227 4.350 -0.005 0.000 0.192 22 E C 2.240 178.852 176.600 0.020 0.000 0.983 22 E CA 1.122 57.564 56.400 0.069 0.000 0.818 22 E CB -0.157 29.567 29.700 0.040 0.000 0.758 22 E HN 0.813 nan 8.360 nan 0.000 0.467 23 S N 0.017 115.684 115.700 -0.054 0.000 2.474 23 S HA -0.145 4.322 4.470 -0.005 0.000 0.235 23 S C 1.373 175.820 174.600 -0.256 0.000 0.997 23 S CA 0.698 58.783 58.200 -0.191 0.000 0.949 23 S CB -0.253 62.756 63.200 -0.318 0.000 0.766 23 S HN 0.264 nan 8.310 nan 0.000 0.517 24 Y N 1.838 122.156 120.300 0.029 0.000 2.468 24 Y HA 0.411 4.959 4.550 -0.004 0.000 0.268 24 Y C 0.949 176.873 175.900 0.040 0.000 1.177 24 Y CA -1.008 57.118 58.100 0.043 0.000 1.265 24 Y CB -0.547 37.960 38.460 0.079 0.000 1.103 24 Y HN 0.236 nan 8.280 nan 0.000 0.522 25 N N 0.702 119.484 118.700 0.136 0.000 2.747 25 N HA -0.203 4.534 4.740 -0.005 0.000 0.249 25 N C -0.847 174.722 175.510 0.099 0.000 1.107 25 N CA 0.542 53.648 53.050 0.094 0.000 0.707 25 N CB -1.340 37.190 38.487 0.071 0.000 1.054 25 N HN 0.295 nan 8.380 nan 0.000 0.555 26 L N 0.380 121.683 121.223 0.133 0.000 2.352 26 L HA 0.451 4.788 4.340 -0.005 0.000 0.269 26 L C 0.766 177.685 176.870 0.082 0.000 1.034 26 L CA -0.542 54.356 54.840 0.096 0.000 0.806 26 L CB 1.446 43.576 42.059 0.117 0.000 1.244 26 L HN -0.098 nan 8.230 nan 0.000 0.447 27 K N 0.155 120.580 120.400 0.042 0.000 2.245 27 K HA 0.684 5.001 4.320 -0.005 0.000 0.234 27 K C -1.372 175.251 176.600 0.037 0.000 1.021 27 K CA -0.672 55.645 56.287 0.050 0.000 0.898 27 K CB 1.933 34.464 32.500 0.051 0.000 1.163 27 K HN 0.498 nan 8.250 nan 0.000 0.459 28 C N 0.658 120.012 119.300 0.089 0.000 2.547 28 C HA 0.367 4.825 4.460 -0.005 0.000 0.313 28 C C -0.672 174.465 174.990 0.245 0.000 1.191 28 C CA -0.794 58.285 59.018 0.100 0.000 1.474 28 C CB 0.438 28.238 27.740 0.099 0.000 2.081 28 C HN 0.755 nan 8.230 nan 0.000 0.476 29 H N 2.228 121.300 119.070 0.003 0.000 2.638 29 H HA 0.392 4.946 4.556 -0.005 0.000 0.303 29 H C -0.467 174.861 175.328 0.001 0.000 1.034 29 H CA -0.376 55.672 56.048 0.000 0.000 1.225 29 H CB 0.822 30.580 29.762 -0.007 0.000 1.394 29 H HN 0.538 nan 8.280 nan 0.000 0.477 30 I N 2.786 123.416 120.570 0.099 0.000 2.337 30 I HA 0.022 4.190 4.170 -0.005 0.000 0.291 30 I C 0.459 176.597 176.117 0.035 0.000 1.046 30 I CA 0.085 61.419 61.300 0.057 0.000 1.324 30 I CB 0.939 38.964 38.000 0.042 0.000 1.409 30 I HN 0.375 nan 8.210 nan 0.000 0.494 31 S N 7.218 122.939 115.700 0.034 0.000 2.498 31 S HA 0.346 4.814 4.470 -0.005 0.000 0.324 31 S C -0.323 174.287 174.600 0.016 0.000 1.071 31 S CA -0.848 57.364 58.200 0.021 0.000 1.113 31 S CB 0.289 63.503 63.200 0.024 0.000 0.976 31 S HN 0.481 nan 8.310 nan 0.000 0.462 32 K N 3.866 124.272 120.400 0.011 0.000 2.268 32 K HA 0.401 4.718 4.320 -0.005 0.000 0.276 32 K C 0.746 177.350 176.600 0.007 0.000 1.080 32 K CA -0.499 55.794 56.287 0.010 0.000 0.910 32 K CB 1.173 33.678 32.500 0.008 0.000 1.163 32 K HN 0.668 nan 8.250 nan 0.000 0.465 33 G N 0.844 109.649 108.800 0.008 0.000 2.532 33 G HA2 -0.036 3.921 3.960 -0.005 0.000 0.291 33 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.291 33 G C 0.496 175.399 174.900 0.006 0.000 1.349 33 G CA -0.264 44.839 45.100 0.006 0.000 1.038 33 G HN 0.663 nan 8.290 nan 0.000 0.518 34 Q N -1.218 118.585 119.800 0.005 0.000 2.123 34 Q HA -0.040 4.297 4.340 -0.005 0.000 0.199 34 Q C 1.655 177.658 176.000 0.005 0.000 0.966 34 Q CA 1.712 57.517 55.803 0.005 0.000 0.845 34 Q CB 0.022 28.763 28.738 0.004 0.000 0.907 34 Q HN 0.733 nan 8.270 nan 0.000 0.439 35 E N -1.177 119.027 120.200 0.006 0.000 2.508 35 E HA 0.173 4.521 4.350 -0.005 0.000 0.217 35 E C -0.214 176.391 176.600 0.008 0.000 0.896 35 E CA -0.131 56.273 56.400 0.007 0.000 1.118 35 E CB 1.121 30.825 29.700 0.006 0.000 1.133 35 E HN -0.009 nan 8.360 nan 0.000 0.526 36 R N 0.888 121.393 120.500 0.008 0.000 2.673 36 R HA 0.381 4.718 4.340 -0.005 0.000 0.281 36 R C -0.878 175.429 176.300 0.011 0.000 0.991 36 R CA -0.409 55.697 56.100 0.010 0.000 0.896 36 R CB 1.886 32.191 30.300 0.009 0.000 1.201 36 R HN -0.131 nan 8.270 nan 0.000 0.457 37 T N 1.895 116.458 114.554 0.014 0.000 2.743 37 T HA 0.392 4.739 4.350 -0.005 0.000 0.293 37 T C -0.034 174.676 174.700 0.017 0.000 0.945 37 T CA -0.314 61.796 62.100 0.016 0.000 1.030 37 T CB 1.042 69.922 68.868 0.020 0.000 0.912 37 T HN 0.111 nan 8.240 nan 0.000 0.483 38 V N 5.303 125.226 119.914 0.016 0.000 2.555 38 V HA 0.529 4.646 4.120 -0.005 0.000 0.302 38 V C -0.201 175.904 176.094 0.018 0.000 1.038 38 V CA -0.859 61.448 62.300 0.012 0.000 0.887 38 V CB 1.778 33.605 31.823 0.006 0.000 0.991 38 V HN 0.783 nan 8.190 nan 0.000 0.434 39 I N 3.655 124.232 120.570 0.011 0.000 2.382 39 I HA 0.488 4.655 4.170 -0.005 0.000 0.285 39 I C 0.817 176.922 176.117 -0.020 0.000 1.007 39 I CA -0.353 60.958 61.300 0.018 0.000 1.142 39 I CB 1.684 39.705 38.000 0.036 0.000 1.289 39 I HN 0.728 nan 8.210 nan 0.000 0.453 40 G N 7.291 116.089 108.800 -0.004 0.000 2.370 40 G HA2 0.457 4.414 3.960 -0.005 0.000 0.272 40 G HA3 0.457 4.414 3.960 -0.005 0.000 0.272 40 G C -0.219 174.615 174.900 -0.109 0.000 1.208 40 G CA -0.379 44.682 45.100 -0.064 0.000 0.856 40 G HN 0.394 nan 8.290 nan 0.000 0.500 41 I N 3.752 124.224 120.570 -0.163 0.000 2.304 41 I HA 0.224 4.391 4.170 -0.005 0.000 0.291 41 I C -0.166 175.846 176.117 -0.175 0.000 1.018 41 I CA -0.918 60.284 61.300 -0.164 0.000 1.260 41 I CB 1.144 39.000 38.000 -0.241 0.000 1.390 41 I HN 0.159 nan 8.210 nan 0.000 0.475 42 I N 5.151 125.618 120.570 -0.172 0.000 2.331 42 I HA 0.733 4.901 4.170 -0.005 0.000 0.292 42 I C 0.727 176.780 176.117 -0.105 0.000 0.998 42 I CA 0.050 61.232 61.300 -0.197 0.000 1.267 42 I CB 0.728 38.549 38.000 -0.298 0.000 1.386 42 I HN 0.780 nan 8.210 nan 0.000 0.476 43 G N 5.554 114.294 108.800 -0.099 0.000 2.347 43 G HA2 -0.094 3.863 3.960 -0.005 0.000 0.477 43 G HA3 -0.094 3.863 3.960 -0.005 0.000 0.477 43 G C -1.151 173.698 174.900 -0.084 0.000 1.349 43 G CA -0.922 44.138 45.100 -0.067 0.000 1.000 43 G HN 0.549 nan 8.290 nan 0.000 0.605 44 D N 0.893 121.245 120.400 -0.080 0.000 2.416 44 D HA 0.265 4.903 4.640 -0.005 0.000 0.240 44 D C 1.007 177.226 176.300 -0.134 0.000 1.250 44 D CA 0.218 54.146 54.000 -0.120 0.000 0.967 44 D CB 0.416 41.139 40.800 -0.128 0.000 1.059 44 D HN 0.455 nan 8.370 nan 0.000 0.512 45 D N 2.532 122.845 120.400 -0.145 0.000 2.368 45 D HA -0.011 4.626 4.640 -0.005 0.000 0.218 45 D C 1.213 177.419 176.300 -0.156 0.000 1.112 45 D CA -0.292 53.623 54.000 -0.140 0.000 0.834 45 D CB -0.043 40.670 40.800 -0.145 0.000 0.953 45 D HN 0.303 nan 8.370 nan 0.000 0.505 46 R N -0.369 119.997 120.500 -0.223 0.000 2.170 46 R HA -0.162 4.175 4.340 -0.005 0.000 0.242 46 R C 0.696 176.951 176.300 -0.075 0.000 1.145 46 R CA 1.172 57.126 56.100 -0.244 0.000 0.984 46 R CB -0.246 29.794 30.300 -0.434 0.000 0.869 46 R HN 0.242 nan 8.270 nan 0.000 0.455 47 Y N -0.700 119.541 120.300 -0.097 0.000 2.458 47 Y HA 0.195 4.743 4.550 -0.004 0.000 0.256 47 Y C 0.295 176.129 175.900 -0.110 0.000 1.159 47 Y CA -0.920 57.131 58.100 -0.082 0.000 1.261 47 Y CB 0.440 38.863 38.460 -0.062 0.000 1.119 47 Y HN -0.271 nan 8.280 nan 0.000 0.524 48 V N 2.457 122.355 119.914 -0.025 0.000 2.432 48 V HA 0.204 4.321 4.120 -0.005 0.000 0.275 48 V C 0.233 176.267 176.094 -0.099 0.000 1.043 48 V CA -1.320 60.862 62.300 -0.198 0.000 0.925 48 V CB 1.266 32.868 31.823 -0.368 0.000 0.985 48 V HN 0.024 nan 8.190 nan 0.000 0.466 49 V N 3.205 123.076 119.914 -0.071 0.000 2.508 49 V HA 0.515 4.632 4.120 -0.005 0.000 0.281 49 V C 1.309 177.439 176.094 0.061 0.000 1.041 49 V CA 0.382 62.684 62.300 0.003 0.000 1.016 49 V CB 0.506 32.342 31.823 0.021 0.000 0.984 49 V HN 0.955 nan 8.190 nan 0.000 0.478 50 A N 2.422 125.279 122.820 0.063 0.000 2.070 50 A HA -0.107 4.210 4.320 -0.005 0.000 0.220 50 A C 1.734 179.418 177.584 0.167 0.000 1.159 50 A CA 1.674 53.779 52.037 0.113 0.000 0.656 50 A CB -0.833 18.189 19.000 0.038 0.000 0.800 50 A HN 0.954 nan 8.150 nan 0.000 0.453 51 D N -0.116 120.347 120.400 0.106 0.000 2.149 51 D HA -0.137 4.500 4.640 -0.005 0.000 0.198 51 D C 1.940 178.290 176.300 0.084 0.000 0.990 51 D CA 1.338 55.387 54.000 0.083 0.000 0.839 51 D CB -0.227 40.604 40.800 0.051 0.000 0.948 51 D HN 0.430 nan 8.370 nan 0.000 0.460 52 K N -0.355 120.093 120.400 0.080 0.000 2.147 52 K HA -0.035 4.282 4.320 -0.005 0.000 0.205 52 K C 1.943 178.485 176.600 -0.097 0.000 1.049 52 K CA 0.912 57.188 56.287 -0.017 0.000 0.936 52 K CB -0.507 31.973 32.500 -0.034 0.000 0.722 52 K HN 0.410 nan 8.250 nan 0.000 0.446 53 F N 1.254 121.227 119.950 0.039 0.000 2.219 53 F HA -0.008 4.517 4.527 -0.004 0.000 0.294 53 F C 2.208 178.020 175.800 0.021 0.000 1.086 53 F CA 0.789 58.808 58.000 0.030 0.000 1.330 53 F CB -0.154 38.856 39.000 0.017 0.000 1.047 53 F HN 0.058 nan 8.300 nan 0.000 0.495 54 E N -0.062 120.259 120.200 0.202 0.000 2.204 54 E HA -0.158 4.190 4.350 -0.005 0.000 0.194 54 E C 2.132 178.776 176.600 0.072 0.000 0.989 54 E CA 1.347 57.815 56.400 0.114 0.000 0.824 54 E CB -0.234 29.518 29.700 0.086 0.000 0.756 54 E HN 0.361 nan 8.360 nan 0.000 0.477 55 S N 0.397 116.131 115.700 0.056 0.000 2.522 55 S HA 0.006 4.473 4.470 -0.005 0.000 0.227 55 S C 0.931 175.544 174.600 0.021 0.000 0.986 55 S CA -0.071 58.146 58.200 0.029 0.000 0.929 55 S CB -0.244 62.965 63.200 0.015 0.000 0.769 55 S HN 0.062 nan 8.310 nan 0.000 0.529 56 L N 2.386 123.626 121.223 0.028 0.000 2.410 56 L HA 0.196 4.533 4.340 -0.005 0.000 0.273 56 L C 1.491 178.380 176.870 0.032 0.000 1.144 56 L CA -0.090 54.764 54.840 0.024 0.000 0.863 56 L CB 0.429 42.509 42.059 0.034 0.000 1.140 56 L HN 0.166 nan 8.230 nan 0.000 0.463 57 D N 1.529 121.942 120.400 0.022 0.000 2.218 57 D HA -0.165 4.472 4.640 -0.005 0.000 0.204 57 D C 1.908 178.224 176.300 0.026 0.000 0.976 57 D CA 1.219 55.232 54.000 0.022 0.000 0.853 57 D CB 0.261 41.070 40.800 0.015 0.000 0.939 57 D HN 0.781 nan 8.370 nan 0.000 0.481 58 C N -0.900 118.419 119.300 0.030 0.000 2.562 58 C HA 0.325 4.782 4.460 -0.005 0.000 0.266 58 C C 0.842 175.857 174.990 0.043 0.000 1.382 58 C CA -0.851 58.188 59.018 0.033 0.000 1.742 58 C CB -1.154 26.606 27.740 0.033 0.000 1.812 58 C HN -0.073 nan 8.230 nan 0.000 0.559 59 V N 2.076 122.022 119.914 0.053 0.000 2.432 59 V HA 0.174 4.291 4.120 -0.005 0.000 0.275 59 V C 1.257 177.378 176.094 0.046 0.000 1.043 59 V CA 0.388 62.726 62.300 0.062 0.000 0.925 59 V CB 1.208 33.089 31.823 0.096 0.000 0.985 59 V HN 0.518 nan 8.190 nan 0.000 0.466 60 E N 3.263 123.485 120.200 0.037 0.000 2.060 60 E HA 0.019 4.366 4.350 -0.005 0.000 0.189 60 E C 0.668 177.283 176.600 0.026 0.000 0.974 60 E CA 0.964 57.380 56.400 0.027 0.000 0.808 60 E CB 0.476 30.188 29.700 0.021 0.000 0.768 60 E HN 0.841 nan 8.360 nan 0.000 0.453 61 S N -1.252 114.463 115.700 0.024 0.000 2.567 61 S HA 0.470 4.938 4.470 -0.005 0.000 0.270 61 S C -1.215 173.390 174.600 0.008 0.000 1.152 61 S CA -1.066 57.145 58.200 0.018 0.000 0.835 61 S CB 2.068 65.274 63.200 0.010 0.000 1.115 61 S HN -0.059 nan 8.310 nan 0.000 0.459 62 V N 1.663 121.577 119.914 0.000 0.000 2.531 62 V HA 0.632 4.749 4.120 -0.005 0.000 0.301 62 V C -0.801 175.268 176.094 -0.041 0.000 1.034 62 V CA -0.570 61.709 62.300 -0.034 0.000 0.865 62 V CB 1.642 33.447 31.823 -0.031 0.000 0.995 62 V HN 0.852 nan 8.190 nan 0.000 0.424 63 V N 5.844 125.722 119.914 -0.060 0.000 2.417 63 V HA 0.533 4.651 4.120 -0.005 0.000 0.291 63 V C 0.223 176.270 176.094 -0.078 0.000 1.024 63 V CA -0.926 61.343 62.300 -0.053 0.000 0.861 63 V CB 1.844 33.643 31.823 -0.040 0.000 0.985 63 V HN 0.751 nan 8.190 nan 0.000 0.436 64 R N 3.107 123.566 120.500 -0.069 0.000 2.539 64 R HA 0.390 4.727 4.340 -0.005 0.000 0.275 64 R C 0.307 176.558 176.300 -0.082 0.000 1.077 64 R CA -0.139 55.909 56.100 -0.086 0.000 1.097 64 R CB 1.432 31.689 30.300 -0.072 0.000 1.018 64 R HN 0.535 nan 8.270 nan 0.000 0.483 65 V N 2.228 122.082 119.914 -0.099 0.000 2.870 65 V HA 0.105 4.223 4.120 -0.005 0.000 0.232 65 V C 1.128 177.161 176.094 -0.103 0.000 1.161 65 V CA 0.240 62.486 62.300 -0.089 0.000 1.204 65 V CB -0.057 31.712 31.823 -0.090 0.000 1.003 65 V HN 0.502 nan 8.190 nan 0.000 0.499 66 L N 2.533 123.681 121.223 -0.125 0.000 2.453 66 L HA 0.166 4.503 4.340 -0.005 0.000 0.272 66 L C 0.310 177.059 176.870 -0.202 0.000 1.182 66 L CA -0.152 54.595 54.840 -0.155 0.000 0.858 66 L CB 0.183 42.144 42.059 -0.163 0.000 1.120 66 L HN 0.216 nan 8.230 nan 0.000 0.474 67 K N 4.795 125.029 120.400 -0.276 0.000 2.436 67 K HA 0.053 4.370 4.320 -0.005 0.000 0.275 67 K C -1.494 174.806 176.600 -0.499 0.000 0.999 67 K CA -1.400 54.606 56.287 -0.468 0.000 0.980 67 K CB 0.293 32.323 32.500 -0.783 0.000 0.919 67 K HN 0.359 nan 8.250 nan 0.000 0.484 68 P HA -0.073 nan 4.420 nan 0.000 0.237 68 P C -0.458 176.806 177.300 -0.059 0.000 1.178 68 P CA 0.819 63.827 63.100 -0.153 0.000 0.766 68 P CB 0.001 31.704 31.700 0.006 0.000 0.876 69 Y N -2.482 117.818 120.300 0.001 0.000 2.509 69 Y HA 0.671 5.218 4.550 -0.005 0.000 0.341 69 Y C 1.209 177.075 175.900 -0.055 0.000 1.038 69 Y CA -1.237 56.869 58.100 0.011 0.000 1.089 69 Y CB 1.370 39.844 38.460 0.024 0.000 1.241 69 Y HN -0.399 nan 8.280 nan 0.000 0.468 70 K N 0.929 121.385 120.400 0.094 0.000 2.606 70 K HA 0.276 4.594 4.320 -0.005 0.000 0.199 70 K C 1.390 178.015 176.600 0.042 0.000 1.403 70 K CA 0.232 56.480 56.287 -0.064 0.000 1.011 70 K CB 0.189 32.458 32.500 -0.385 0.000 1.623 70 K HN 0.894 nan 8.250 nan 0.000 0.512 71 L N 2.280 123.520 121.223 0.027 0.000 2.127 71 L HA -0.126 4.211 4.340 -0.005 0.000 0.211 71 L C 2.168 179.215 176.870 0.294 0.000 1.089 71 L CA 1.398 56.329 54.840 0.151 0.000 0.757 71 L CB -0.419 41.697 42.059 0.096 0.000 0.899 71 L HN 0.177 nan 8.230 nan 0.000 0.434 72 V N -3.846 116.162 119.914 0.155 0.000 3.649 72 V HA 0.135 4.252 4.120 -0.005 0.000 0.275 72 V C 1.138 177.204 176.094 -0.048 0.000 1.281 72 V CA -0.079 62.176 62.300 -0.076 0.000 1.143 72 V CB -0.516 31.163 31.823 -0.240 0.000 0.892 72 V HN 0.356 nan 8.190 nan 0.000 0.441 73 S N 0.250 116.112 115.700 0.270 0.000 2.565 73 S HA 0.387 4.854 4.470 -0.005 0.000 0.274 73 S C 0.926 175.768 174.600 0.403 0.000 1.309 73 S CA -0.276 58.118 58.200 0.324 0.000 1.043 73 S CB 1.578 64.994 63.200 0.359 0.000 0.939 73 S HN 0.512 nan 8.310 nan 0.000 0.504 74 R N 1.118 121.797 120.500 0.298 0.000 2.189 74 R HA -0.074 4.264 4.340 -0.005 0.000 0.223 74 R C 2.055 178.477 176.300 0.203 0.000 1.092 74 R CA 1.408 57.674 56.100 0.276 0.000 0.989 74 R CB -0.238 30.172 30.300 0.184 0.000 0.876 74 R HN 0.951 nan 8.270 nan 0.000 0.457 75 E N -0.541 119.779 120.200 0.200 0.000 2.077 75 E HA -0.225 4.122 4.350 -0.005 0.000 0.193 75 E C 1.356 178.066 176.600 0.184 0.000 0.989 75 E CA 1.243 57.735 56.400 0.153 0.000 0.800 75 E CB -0.101 29.678 29.700 0.130 0.000 0.746 75 E HN 0.384 nan 8.360 nan 0.000 0.452 76 F N -0.214 119.801 119.950 0.108 0.000 2.473 76 F HA 0.059 4.583 4.527 -0.004 0.000 0.294 76 F C 0.889 176.769 175.800 0.134 0.000 1.103 76 F CA 0.762 58.822 58.000 0.100 0.000 1.442 76 F CB 0.608 39.670 39.000 0.103 0.000 1.097 76 F HN -0.007 nan 8.300 nan 0.000 0.547 77 H N 0.940 120.033 119.070 0.038 0.000 2.607 77 H HA 0.268 4.821 4.556 -0.004 0.000 0.248 77 H C -2.380 172.917 175.328 -0.052 0.000 1.355 77 H CA -1.779 54.189 56.048 -0.134 0.000 1.524 77 H CB 1.222 30.860 29.762 -0.206 0.000 1.563 77 H HN -0.018 nan 8.280 nan 0.000 0.509 78 P HA -0.118 nan 4.420 nan 0.000 0.216 78 P C 0.172 177.390 177.300 -0.138 0.000 1.153 78 P CA 0.930 63.964 63.100 -0.110 0.000 0.848 78 P CB 0.372 31.998 31.700 -0.122 0.000 0.787 79 E N 1.227 121.229 120.200 -0.331 0.000 2.413 79 E HA 0.005 4.353 4.350 -0.005 0.000 0.263 79 E C 0.032 176.594 176.600 -0.064 0.000 1.015 79 E CA 0.379 56.648 56.400 -0.218 0.000 0.916 79 E CB -0.238 29.296 29.700 -0.277 0.000 0.947 79 E HN 0.236 nan 8.360 nan 0.000 0.440 80 D N 1.510 121.933 120.400 0.038 0.000 2.423 80 D HA 0.031 4.668 4.640 -0.005 0.000 0.238 80 D C -0.137 176.248 176.300 0.141 0.000 1.142 80 D CA 0.475 54.547 54.000 0.119 0.000 0.884 80 D CB 0.463 41.304 40.800 0.069 0.000 1.199 80 D HN 0.112 nan 8.370 nan 0.000 0.438 81 T N 1.141 115.815 114.554 0.200 0.000 2.771 81 T HA 0.336 4.683 4.350 -0.005 0.000 0.291 81 T C -0.052 174.675 174.700 0.046 0.000 0.954 81 T CA -0.493 61.698 62.100 0.152 0.000 1.045 81 T CB 0.811 69.820 68.868 0.235 0.000 0.917 81 T HN -0.014 nan 8.240 nan 0.000 0.484 82 V N 5.879 125.814 119.914 0.034 0.000 2.350 82 V HA 0.328 4.445 4.120 -0.005 0.000 0.285 82 V C -0.061 176.027 176.094 -0.010 0.000 1.014 82 V CA -0.954 61.354 62.300 0.013 0.000 0.831 82 V CB 1.254 33.111 31.823 0.057 0.000 1.000 82 V HN 0.745 nan 8.190 nan 0.000 0.433 83 I N 3.942 124.489 120.570 -0.038 0.000 2.436 83 I HA 0.193 4.361 4.170 -0.005 0.000 0.289 83 I C 0.255 176.313 176.117 -0.097 0.000 1.083 83 I CA 0.224 61.488 61.300 -0.061 0.000 1.372 83 I CB 0.683 38.641 38.000 -0.070 0.000 1.408 83 I HN 0.597 nan 8.210 nan 0.000 0.516 84 D N 7.171 127.516 120.400 -0.092 0.000 2.467 84 D HA 0.245 4.882 4.640 -0.005 0.000 0.220 84 D C 0.923 177.124 176.300 -0.164 0.000 1.103 84 D CA -0.315 53.615 54.000 -0.117 0.000 0.886 84 D CB 0.799 41.559 40.800 -0.067 0.000 1.025 84 D HN 0.401 nan 8.370 nan 0.000 0.514 85 L N 2.565 123.618 121.223 -0.285 0.000 2.395 85 L HA 0.217 4.554 4.340 -0.005 0.000 0.218 85 L C 1.746 178.416 176.870 -0.334 0.000 1.130 85 L CA 0.661 55.206 54.840 -0.492 0.000 0.826 85 L CB -0.230 41.197 42.059 -1.053 0.000 0.941 85 L HN 0.695 nan 8.230 nan 0.000 0.451 86 G N -0.530 108.184 108.800 -0.143 0.000 1.801 86 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.203 86 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.203 86 G C 0.227 175.162 174.900 0.058 0.000 2.274 86 G CA 0.032 45.150 45.100 0.029 0.000 1.481 86 G HN 0.121 nan 8.290 nan 0.000 0.471 87 D N 0.928 121.440 120.400 0.186 0.000 2.340 87 D HA 0.384 5.022 4.640 -0.005 0.000 0.220 87 D C 0.445 176.787 176.300 0.071 0.000 1.039 87 D CA 0.711 54.787 54.000 0.127 0.000 0.866 87 D CB 1.357 42.245 40.800 0.146 0.000 0.913 87 D HN 0.297 nan 8.370 nan 0.000 0.523 88 V N 1.110 121.033 119.914 0.014 0.000 2.709 88 V HA 0.292 4.410 4.120 -0.005 0.000 0.308 88 V C -0.181 175.765 176.094 -0.247 0.000 1.062 88 V CA -0.915 61.321 62.300 -0.106 0.000 0.901 88 V CB 3.010 34.825 31.823 -0.015 0.000 1.003 88 V HN -0.240 nan 8.190 nan 0.000 0.425 89 K N 4.547 124.704 120.400 -0.405 0.000 2.270 89 K HA 0.664 4.981 4.320 -0.005 0.000 0.255 89 K C -1.111 175.309 176.600 -0.300 0.000 0.936 89 K CA -0.431 55.598 56.287 -0.431 0.000 0.809 89 K CB 2.744 34.797 32.500 -0.745 0.000 1.131 89 K HN 0.537 nan 8.250 nan 0.000 0.427 90 I N 1.838 122.325 120.570 -0.139 0.000 2.390 90 I HA 0.470 4.638 4.170 -0.005 0.000 0.283 90 I C 0.409 176.501 176.117 -0.041 0.000 1.016 90 I CA -0.275 60.990 61.300 -0.059 0.000 1.151 90 I CB 1.512 39.469 38.000 -0.071 0.000 1.293 90 I HN 0.813 nan 8.210 nan 0.000 0.458 91 G N 4.909 113.707 108.800 -0.003 0.000 2.362 91 G HA2 -0.060 3.897 3.960 -0.005 0.000 0.288 91 G HA3 -0.060 3.897 3.960 -0.005 0.000 0.288 91 G C -1.426 173.488 174.900 0.024 0.000 1.305 91 G CA -0.985 43.980 45.100 -0.225 0.000 0.910 91 G HN 0.388 nan 8.290 nan 0.000 0.518 92 N N 0.323 118.996 118.700 -0.045 0.000 2.492 92 N HA 0.423 5.160 4.740 -0.005 0.000 0.262 92 N C 0.612 176.118 175.510 -0.008 0.000 1.202 92 N CA 0.928 54.042 53.050 0.107 0.000 0.926 92 N CB 1.420 39.984 38.487 0.129 0.000 1.078 92 N HN 1.066 nan 8.380 nan 0.000 0.454 93 G N 2.240 110.912 108.800 -0.214 0.000 4.477 93 G HA2 0.339 4.297 3.960 -0.005 0.000 0.319 93 G HA3 0.339 4.297 3.960 -0.005 0.000 0.319 93 G C -0.770 174.006 174.900 -0.207 0.000 1.391 93 G CA -0.203 44.833 45.100 -0.107 0.000 1.261 93 G HN 0.400 nan 8.290 nan 0.000 0.556 94 Y N -0.320 120.078 120.300 0.163 0.000 2.568 94 Y HA 0.691 5.238 4.550 -0.005 0.000 0.327 94 Y C -0.548 175.508 175.900 0.260 0.000 1.163 94 Y CA -1.567 56.632 58.100 0.165 0.000 1.219 94 Y CB 2.037 40.557 38.460 0.100 0.000 1.308 94 Y HN 0.204 nan 8.280 nan 0.000 0.503 95 F N 1.043 121.149 119.950 0.260 0.000 2.610 95 F HA 0.414 4.939 4.527 -0.004 0.000 0.355 95 F C -0.724 175.161 175.800 0.141 0.000 1.140 95 F CA -0.626 57.474 58.000 0.168 0.000 1.037 95 F CB 0.715 39.775 39.000 0.099 0.000 1.287 95 F HN 0.330 nan 8.300 nan 0.000 0.457 96 T N 7.065 121.483 114.554 -0.227 0.000 2.749 96 T HA 0.447 4.795 4.350 -0.005 0.000 0.295 96 T C 0.282 174.817 174.700 -0.274 0.000 0.936 96 T CA -0.166 61.840 62.100 -0.156 0.000 1.060 96 T CB 0.564 69.376 68.868 -0.092 0.000 0.904 96 T HN 0.365 nan 8.240 nan 0.000 0.500 97 I N 4.688 125.208 120.570 -0.084 0.000 2.312 97 I HA 0.345 4.512 4.170 -0.005 0.000 0.291 97 I C -0.046 176.103 176.117 0.053 0.000 1.031 97 I CA -0.426 60.871 61.300 -0.004 0.000 1.293 97 I CB 0.635 38.706 38.000 0.118 0.000 1.403 97 I HN 0.453 nan 8.210 nan 0.000 0.484 98 I N 6.377 126.976 120.570 0.049 0.000 2.354 98 I HA 0.663 4.830 4.170 -0.005 0.000 0.292 98 I C 0.108 176.285 176.117 0.099 0.000 0.989 98 I CA -0.187 61.153 61.300 0.067 0.000 1.188 98 I CB 1.630 39.656 38.000 0.043 0.000 1.342 98 I HN 0.631 nan 8.210 nan 0.000 0.457 99 A N 4.397 127.259 122.820 0.070 0.000 2.594 99 A HA 1.026 5.343 4.320 -0.005 0.000 0.291 99 A C -0.432 177.127 177.584 -0.043 0.000 1.105 99 A CA -0.287 51.755 52.037 0.009 0.000 0.694 99 A CB 2.008 20.956 19.000 -0.088 0.000 1.291 99 A HN 0.961 nan 8.150 nan 0.000 0.410 100 G N -0.572 108.186 108.800 -0.071 0.000 2.352 100 G HA2 0.484 4.441 3.960 -0.005 0.000 0.302 100 G HA3 0.484 4.441 3.960 -0.005 0.000 0.302 100 G C -3.584 171.322 174.900 0.011 0.000 1.370 100 G CA -0.199 44.881 45.100 -0.032 0.000 0.918 100 G HN 0.729 nan 8.290 nan 0.000 0.610 101 P HA 0.267 nan 4.420 nan 0.000 0.274 101 P C 1.313 178.673 177.300 0.100 0.000 1.231 101 P CA -0.035 63.117 63.100 0.087 0.000 0.790 101 P CB 1.633 33.389 31.700 0.092 0.000 0.951 102 C N 1.939 121.307 119.300 0.114 0.000 2.413 102 C HA -0.060 4.397 4.460 -0.005 0.000 0.278 102 C C 1.463 176.540 174.990 0.145 0.000 1.224 102 C CA 1.539 60.635 59.018 0.129 0.000 1.732 102 C CB -0.946 26.865 27.740 0.118 0.000 2.050 102 C HN 0.677 nan 8.230 nan 0.000 0.463 103 S N -0.568 115.232 115.700 0.167 0.000 2.500 103 S HA 0.557 5.024 4.470 -0.005 0.000 0.301 103 S C -0.878 173.844 174.600 0.202 0.000 1.092 103 S CA -0.533 57.798 58.200 0.219 0.000 1.030 103 S CB 1.582 65.010 63.200 0.380 0.000 1.031 103 S HN 0.292 nan 8.310 nan 0.000 0.483 104 V N 5.953 125.974 119.914 0.180 0.000 2.425 104 V HA 0.094 4.211 4.120 -0.005 0.000 0.276 104 V C 1.007 177.240 176.094 0.232 0.000 1.017 104 V CA 0.723 63.121 62.300 0.163 0.000 1.062 104 V CB 0.232 32.126 31.823 0.118 0.000 0.997 104 V HN 0.966 nan 8.190 nan 0.000 0.476 105 E N 3.468 123.745 120.200 0.128 0.000 2.251 105 E HA 0.312 4.659 4.350 -0.005 0.000 0.194 105 E C 0.946 177.587 176.600 0.069 0.000 0.964 105 E CA 0.595 57.000 56.400 0.009 0.000 0.868 105 E CB 0.729 30.366 29.700 -0.105 0.000 0.828 105 E HN 0.795 nan 8.360 nan 0.000 0.481 106 G N 0.035 108.894 108.800 0.100 0.000 2.623 106 G HA2 0.164 4.122 3.960 -0.005 0.000 0.290 106 G HA3 0.164 4.122 3.960 -0.005 0.000 0.290 106 G C -0.409 174.471 174.900 -0.033 0.000 1.437 106 G CA -0.699 44.453 45.100 0.087 0.000 0.798 106 G HN -0.097 nan 8.290 nan 0.000 0.488 107 R N -0.429 119.831 120.500 -0.399 0.000 2.075 107 R HA -0.053 4.284 4.340 -0.005 0.000 0.232 107 R C 2.007 178.111 176.300 -0.328 0.000 1.126 107 R CA 2.024 57.629 56.100 -0.825 0.000 0.963 107 R CB -0.105 29.391 30.300 -1.339 0.000 0.858 107 R HN 0.517 nan 8.270 nan 0.000 0.435 108 E N 1.053 121.125 120.200 -0.212 0.000 2.072 108 E HA -0.184 4.163 4.350 -0.005 0.000 0.191 108 E C 1.975 178.529 176.600 -0.077 0.000 0.985 108 E CA 1.909 58.240 56.400 -0.115 0.000 0.801 108 E CB -0.200 29.447 29.700 -0.089 0.000 0.750 108 E HN 0.469 nan 8.360 nan 0.000 0.452 109 M N -0.685 118.862 119.600 -0.088 0.000 2.229 109 M HA 0.007 4.484 4.480 -0.005 0.000 0.264 109 M C 1.895 178.157 176.300 -0.064 0.000 1.063 109 M CA 1.414 56.653 55.300 -0.103 0.000 1.114 109 M CB -0.573 31.939 32.600 -0.147 0.000 1.387 109 M HN 0.172 nan 8.290 nan 0.000 0.420 110 L N 0.130 121.332 121.223 -0.035 0.000 2.044 110 L HA 0.023 4.361 4.340 -0.005 0.000 0.205 110 L C 2.274 179.163 176.870 0.031 0.000 1.075 110 L CA 1.733 56.578 54.840 0.009 0.000 0.747 110 L CB -0.587 41.500 42.059 0.048 0.000 0.903 110 L HN 0.347 nan 8.230 nan 0.000 0.435 111 M N -0.384 119.234 119.600 0.030 0.000 2.082 111 M HA -0.267 4.210 4.480 -0.005 0.000 0.258 111 M C 2.253 178.611 176.300 0.097 0.000 1.069 111 M CA 1.869 57.227 55.300 0.097 0.000 1.102 111 M CB -1.286 31.360 32.600 0.076 0.000 1.336 111 M HN 0.474 nan 8.290 nan 0.000 0.404 112 E N -0.660 119.589 120.200 0.081 0.000 2.110 112 E HA -0.159 4.189 4.350 -0.005 0.000 0.193 112 E C 1.651 178.334 176.600 0.139 0.000 0.988 112 E CA 1.697 58.171 56.400 0.124 0.000 0.804 112 E CB 0.175 29.933 29.700 0.097 0.000 0.745 112 E HN 0.442 nan 8.360 nan 0.000 0.458 113 T N 0.408 115.035 114.554 0.123 0.000 2.812 113 T HA -0.022 4.325 4.350 -0.005 0.000 0.264 113 T C 1.830 176.482 174.700 -0.080 0.000 1.042 113 T CA 1.109 63.264 62.100 0.091 0.000 1.140 113 T CB -0.188 68.728 68.868 0.080 0.000 0.870 113 T HN 0.323 nan 8.240 nan 0.000 0.445 114 A N 0.979 123.744 122.820 -0.090 0.000 1.902 114 A HA -0.162 4.156 4.320 -0.005 0.000 0.217 114 A C 2.010 179.320 177.584 -0.457 0.000 1.181 114 A CA 1.962 53.887 52.037 -0.186 0.000 0.623 114 A CB -1.054 17.915 19.000 -0.052 0.000 0.818 114 A HN 0.755 nan 8.150 nan 0.000 0.443 115 H N -2.225 116.382 119.070 -0.773 0.000 2.289 115 H HA -0.228 4.326 4.556 -0.005 0.000 0.296 115 H C 1.970 177.048 175.328 -0.417 0.000 1.091 115 H CA 1.917 57.418 56.048 -0.912 0.000 1.274 115 H CB -0.280 29.202 29.762 -0.467 0.000 1.364 115 H HN 0.478 nan 8.280 nan 0.000 0.490 116 F N 1.340 121.012 119.950 -0.463 0.000 2.126 116 F HA -0.199 4.326 4.527 -0.005 0.000 0.299 116 F C 2.142 177.706 175.800 -0.393 0.000 1.096 116 F CA 1.404 59.065 58.000 -0.565 0.000 1.255 116 F CB -0.545 37.858 39.000 -0.994 0.000 0.997 116 F HN 0.124 nan 8.300 nan 0.000 0.479 117 L N -1.025 119.894 121.223 -0.506 0.000 2.056 117 L HA -0.190 4.148 4.340 -0.005 0.000 0.207 117 L C 2.756 179.461 176.870 -0.275 0.000 1.078 117 L CA 1.412 55.991 54.840 -0.435 0.000 0.749 117 L CB -1.131 40.758 42.059 -0.283 0.000 0.901 117 L HN 0.177 nan 8.230 nan 0.000 0.433 118 S N 0.056 115.619 115.700 -0.228 0.000 2.359 118 S HA -0.255 4.212 4.470 -0.005 0.000 0.224 118 S C 2.127 176.676 174.600 -0.086 0.000 1.035 118 S CA 1.807 59.938 58.200 -0.116 0.000 1.018 118 S CB -0.162 62.980 63.200 -0.097 0.000 0.876 118 S HN 0.538 nan 8.310 nan 0.000 0.448 119 E N -0.015 120.119 120.200 -0.109 0.000 2.409 119 E HA 0.058 4.405 4.350 -0.005 0.000 0.198 119 E C 1.637 178.159 176.600 -0.129 0.000 1.024 119 E CA 0.926 57.284 56.400 -0.071 0.000 0.861 119 E CB -0.524 29.152 29.700 -0.040 0.000 0.788 119 E HN 0.446 nan 8.360 nan 0.000 0.521 120 L N -1.488 119.608 121.223 -0.212 0.000 2.554 120 L HA 0.458 4.796 4.340 -0.005 0.000 0.225 120 L C 2.038 178.850 176.870 -0.096 0.000 1.104 120 L CA 1.390 56.109 54.840 -0.203 0.000 0.866 120 L CB 0.731 42.585 42.059 -0.342 0.000 1.047 120 L HN 0.489 nan 8.230 nan 0.000 0.468 121 G N -1.607 107.157 108.800 -0.060 0.000 2.284 121 G HA2 -0.204 3.754 3.960 -0.005 0.000 0.201 121 G HA3 -0.204 3.754 3.960 -0.005 0.000 0.201 121 G C 0.229 175.137 174.900 0.013 0.000 0.998 121 G CA -0.024 45.068 45.100 -0.013 0.000 0.651 121 G HN 0.018 nan 8.290 nan 0.000 0.489 122 V N 1.388 121.309 119.914 0.011 0.000 2.529 122 V HA 0.376 4.494 4.120 -0.005 0.000 0.292 122 V C 1.251 177.362 176.094 0.028 0.000 1.028 122 V CA 1.210 63.536 62.300 0.044 0.000 1.074 122 V CB 1.450 33.315 31.823 0.071 0.000 0.958 122 V HN 0.337 nan 8.190 nan 0.000 0.481 123 K N 2.913 123.349 120.400 0.060 0.000 2.447 123 K HA 0.355 4.673 4.320 -0.005 0.000 0.205 123 K C -0.780 175.901 176.600 0.134 0.000 1.059 123 K CA 0.037 56.367 56.287 0.072 0.000 1.065 123 K CB 1.183 33.741 32.500 0.096 0.000 0.885 123 K HN 0.530 nan 8.250 nan 0.000 0.545 124 V N 2.387 122.370 119.914 0.116 0.000 2.443 124 V HA 0.312 4.429 4.120 -0.005 0.000 0.293 124 V C -0.994 175.150 176.094 0.084 0.000 1.021 124 V CA -0.983 61.398 62.300 0.136 0.000 0.848 124 V CB 1.551 33.444 31.823 0.115 0.000 0.998 124 V HN 0.068 nan 8.190 nan 0.000 0.424 125 L N 6.805 128.078 121.223 0.083 0.000 2.295 125 L HA 0.744 5.081 4.340 -0.005 0.000 0.285 125 L C 0.166 177.073 176.870 0.063 0.000 1.035 125 L CA -0.043 54.829 54.840 0.054 0.000 0.806 125 L CB 1.197 43.286 42.059 0.051 0.000 1.214 125 L HN 0.813 nan 8.230 nan 0.000 0.426 126 R N 3.400 123.931 120.500 0.051 0.000 2.732 126 R HA 0.985 5.322 4.340 -0.005 0.000 0.278 126 R C -0.781 175.554 176.300 0.058 0.000 0.976 126 R CA -0.747 55.389 56.100 0.060 0.000 0.963 126 R CB 1.823 32.163 30.300 0.067 0.000 1.150 126 R HN 0.780 nan 8.270 nan 0.000 0.478 127 G N 0.130 108.967 108.800 0.061 0.000 2.733 127 G HA2 0.466 4.423 3.960 -0.005 0.000 0.297 127 G HA3 0.466 4.423 3.960 -0.005 0.000 0.297 127 G C -1.306 173.623 174.900 0.049 0.000 1.452 127 G CA -0.720 44.416 45.100 0.060 0.000 0.940 127 G HN 0.733 nan 8.290 nan 0.000 0.547 128 G N -0.419 108.416 108.800 0.059 0.000 2.325 128 G HA2 0.638 4.595 3.960 -0.005 0.000 0.298 128 G HA3 0.638 4.595 3.960 -0.005 0.000 0.298 128 G C 0.707 175.578 174.900 -0.048 0.000 1.134 128 G CA 0.630 45.749 45.100 0.032 0.000 0.876 128 G HN 1.401 nan 8.290 nan 0.000 0.452 129 A N 2.572 125.283 122.820 -0.182 0.000 2.108 129 A HA 0.476 4.793 4.320 -0.005 0.000 0.206 129 A C 0.056 177.247 177.584 -0.654 0.000 1.212 129 A CA 0.368 52.130 52.037 -0.458 0.000 0.843 129 A CB 0.294 18.893 19.000 -0.668 0.000 0.902 129 A HN 0.603 nan 8.150 nan 0.000 0.477 130 Y N 0.307 120.549 120.300 -0.097 0.000 2.364 130 Y HA 0.662 5.209 4.550 -0.004 0.000 0.340 130 Y C -0.133 175.703 175.900 -0.106 0.000 0.975 130 Y CA -1.121 56.909 58.100 -0.117 0.000 1.089 130 Y CB 1.513 39.922 38.460 -0.084 0.000 1.192 130 Y HN -0.148 nan 8.280 nan 0.000 0.454 131 K N 2.874 123.268 120.400 -0.010 0.000 2.422 131 K HA 0.460 4.777 4.320 -0.005 0.000 0.251 131 K C -3.023 173.564 176.600 -0.022 0.000 0.933 131 K CA -2.549 53.721 56.287 -0.028 0.000 0.798 131 K CB 1.900 34.349 32.500 -0.084 0.000 1.238 131 K HN 0.291 nan 8.250 nan 0.000 0.428 132 P HA 0.009 nan 4.420 nan 0.000 0.258 132 P C -0.252 177.045 177.300 -0.005 0.000 1.187 132 P CA 0.315 63.414 63.100 -0.000 0.000 0.767 132 P CB 0.150 31.855 31.700 0.009 0.000 0.770 133 R N 1.802 122.296 120.500 -0.009 0.000 2.490 133 R HA 0.477 4.815 4.340 -0.005 0.000 0.280 133 R C 1.196 177.497 176.300 0.002 0.000 1.077 133 R CA 0.500 56.595 56.100 -0.008 0.000 1.065 133 R CB -0.826 29.466 30.300 -0.012 0.000 1.003 133 R HN 0.669 nan 8.270 nan 0.000 0.470 134 T N -2.857 111.701 114.554 0.007 0.000 3.250 134 T HA 0.251 4.598 4.350 -0.005 0.000 0.265 134 T C 0.749 175.455 174.700 0.010 0.000 0.973 134 T CA 0.744 62.850 62.100 0.009 0.000 1.040 134 T CB -0.118 68.758 68.868 0.013 0.000 1.167 134 T HN 1.345 nan 8.240 nan 0.000 0.471 135 S N 1.048 116.756 115.700 0.014 0.000 2.596 135 S HA 0.594 5.061 4.470 -0.005 0.000 0.270 135 S C -2.784 171.827 174.600 0.019 0.000 1.155 135 S CA -1.123 57.085 58.200 0.014 0.000 0.827 135 S CB 1.431 64.639 63.200 0.014 0.000 1.130 135 S HN 0.074 nan 8.310 nan 0.000 0.467 136 P HA 0.071 nan 4.420 nan 0.000 0.242 136 P C 1.030 178.349 177.300 0.032 0.000 1.198 136 P CA 1.226 64.340 63.100 0.022 0.000 0.756 136 P CB -0.800 30.910 31.700 0.017 0.000 0.911 137 Y N -1.301 119.018 120.300 0.032 0.000 2.449 137 Y HA 0.320 4.867 4.550 -0.005 0.000 0.254 137 Y C 1.544 177.479 175.900 0.058 0.000 1.140 137 Y CA -0.292 57.831 58.100 0.038 0.000 1.272 137 Y CB -0.130 38.346 38.460 0.026 0.000 1.114 137 Y HN 0.099 nan 8.280 nan 0.000 0.525 138 S N -0.101 115.636 115.700 0.062 0.000 2.616 138 S HA 0.512 4.979 4.470 -0.005 0.000 0.277 138 S C -0.762 173.923 174.600 0.140 0.000 1.234 138 S CA -0.542 57.711 58.200 0.088 0.000 1.028 138 S CB 0.211 63.445 63.200 0.057 0.000 0.988 138 S HN 0.511 nan 8.310 nan 0.000 0.522 139 F N 4.244 124.197 119.950 0.006 0.000 2.438 139 F HA 0.285 4.810 4.527 -0.004 0.000 0.360 139 F C 1.265 177.072 175.800 0.012 0.000 1.118 139 F CA -0.643 57.362 58.000 0.007 0.000 1.164 139 F CB 0.661 39.665 39.000 0.007 0.000 1.131 139 F HN 0.745 nan 8.300 nan 0.000 0.527 140 Q N 4.839 124.362 119.800 -0.462 0.000 2.222 140 Q HA 0.446 4.783 4.340 -0.005 0.000 0.206 140 Q C 0.715 176.339 176.000 -0.625 0.000 0.877 140 Q CA 0.051 55.613 55.803 -0.401 0.000 0.958 140 Q CB 0.016 28.647 28.738 -0.178 0.000 1.075 140 Q HN 0.915 nan 8.270 nan 0.000 0.483 141 G N 0.942 108.880 108.800 -1.437 0.000 2.796 141 G HA2 -0.264 3.694 3.960 -0.005 0.000 0.571 141 G HA3 -0.264 3.694 3.960 -0.005 0.000 0.571 141 G C -0.098 174.457 174.900 -0.575 0.000 1.370 141 G CA -0.294 44.168 45.100 -1.063 0.000 0.856 141 G HN 0.245 nan 8.290 nan 0.000 0.538 142 L N 1.694 122.736 121.223 -0.302 0.000 2.585 142 L HA 0.423 4.760 4.340 -0.005 0.000 0.226 142 L C 2.179 178.874 176.870 -0.291 0.000 1.113 142 L CA 0.898 55.623 54.840 -0.191 0.000 0.876 142 L CB -0.782 41.205 42.059 -0.121 0.000 1.072 142 L HN 2.053 nan 8.230 nan 0.000 0.468 143 G N 1.260 109.793 108.800 -0.445 0.000 2.547 143 G HA2 -0.427 3.530 3.960 -0.005 0.000 0.271 143 G HA3 -0.427 3.530 3.960 -0.005 0.000 0.271 143 G C 0.669 175.262 174.900 -0.511 0.000 1.209 143 G CA 0.585 45.383 45.100 -0.503 0.000 0.959 143 G HN 0.359 nan 8.290 nan 0.000 0.563 144 E N 0.049 120.093 120.200 -0.259 0.000 2.160 144 E HA -0.181 4.166 4.350 -0.005 0.000 0.195 144 E C 2.655 178.987 176.600 -0.447 0.000 0.991 144 E CA 2.181 58.408 56.400 -0.288 0.000 0.810 144 E CB -0.171 29.467 29.700 -0.102 0.000 0.742 144 E HN 0.426 nan 8.360 nan 0.000 0.466 145 K N -0.389 119.772 120.400 -0.400 0.000 2.032 145 K HA -0.107 4.210 4.320 -0.005 0.000 0.209 145 K C 2.092 178.184 176.600 -0.846 0.000 1.048 145 K CA 1.430 57.381 56.287 -0.559 0.000 0.927 145 K CB -1.155 31.081 32.500 -0.440 0.000 0.712 145 K HN 0.493 nan 8.250 nan 0.000 0.441 146 G N 0.531 108.962 108.800 -0.615 0.000 2.432 146 G HA2 -0.168 3.789 3.960 -0.005 0.000 0.219 146 G HA3 -0.168 3.789 3.960 -0.005 0.000 0.219 146 G C 1.584 176.247 174.900 -0.395 0.000 1.135 146 G CA 1.042 45.865 45.100 -0.461 0.000 0.767 146 G HN 0.463 nan 8.290 nan 0.000 0.550 147 L N -0.022 120.893 121.223 -0.512 0.000 2.093 147 L HA -0.038 4.299 4.340 -0.005 0.000 0.208 147 L C 2.850 179.370 176.870 -0.583 0.000 1.085 147 L CA 1.146 55.656 54.840 -0.550 0.000 0.755 147 L CB -0.419 41.158 42.059 -0.804 0.000 0.904 147 L HN 0.292 nan 8.230 nan 0.000 0.435 148 E N -0.551 119.267 120.200 -0.636 0.000 2.051 148 E HA -0.220 4.127 4.350 -0.005 0.000 0.192 148 E C 2.179 178.803 176.600 0.040 0.000 0.991 148 E CA 1.288 57.524 56.400 -0.272 0.000 0.799 148 E CB -0.142 29.430 29.700 -0.213 0.000 0.748 148 E HN 0.397 nan 8.360 nan 0.000 0.449 149 Y N 0.341 120.587 120.300 -0.089 0.000 2.224 149 Y HA -0.169 4.379 4.550 -0.004 0.000 0.289 149 Y C 2.174 178.070 175.900 -0.007 0.000 1.146 149 Y CA 0.395 58.477 58.100 -0.031 0.000 1.182 149 Y CB -0.721 37.721 38.460 -0.030 0.000 0.983 149 Y HN 0.077 nan 8.280 nan 0.000 0.524 150 L N 0.095 121.391 121.223 0.121 0.000 1.994 150 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 150 L C 2.607 179.541 176.870 0.108 0.000 1.071 150 L CA 1.727 56.620 54.840 0.089 0.000 0.745 150 L CB -0.949 41.132 42.059 0.036 0.000 0.892 150 L HN 0.066 nan 8.230 nan 0.000 0.431 151 R N -0.018 120.558 120.500 0.126 0.000 2.115 151 R HA -0.159 4.178 4.340 -0.005 0.000 0.230 151 R C 2.163 178.534 176.300 0.117 0.000 1.111 151 R CA 1.674 57.868 56.100 0.156 0.000 0.976 151 R CB -0.447 30.024 30.300 0.286 0.000 0.870 151 R HN 0.553 nan 8.270 nan 0.000 0.445 152 E N -0.640 119.634 120.200 0.123 0.000 2.072 152 E HA -0.121 4.226 4.350 -0.005 0.000 0.191 152 E C 1.626 178.264 176.600 0.062 0.000 0.985 152 E CA 1.115 57.567 56.400 0.088 0.000 0.801 152 E CB -0.144 29.622 29.700 0.109 0.000 0.750 152 E HN 0.416 nan 8.360 nan 0.000 0.452 153 A N 1.135 124.020 122.820 0.109 0.000 1.897 153 A HA 0.011 4.329 4.320 -0.005 0.000 0.215 153 A C 2.366 180.062 177.584 0.186 0.000 1.181 153 A CA 1.487 53.629 52.037 0.175 0.000 0.620 153 A CB -0.638 18.471 19.000 0.182 0.000 0.821 153 A HN 0.398 nan 8.150 nan 0.000 0.443 154 A N 0.258 123.144 122.820 0.110 0.000 1.877 154 A HA -0.187 4.130 4.320 -0.005 0.000 0.216 154 A C 1.755 179.339 177.584 -0.001 0.000 1.186 154 A CA 1.997 54.071 52.037 0.061 0.000 0.620 154 A CB -0.672 18.354 19.000 0.042 0.000 0.822 154 A HN 0.423 nan 8.150 nan 0.000 0.443 155 D N -0.749 119.643 120.400 -0.015 0.000 2.144 155 D HA -0.129 4.508 4.640 -0.005 0.000 0.199 155 D C 1.881 178.107 176.300 -0.124 0.000 0.984 155 D CA 1.517 55.481 54.000 -0.060 0.000 0.834 155 D CB -0.160 40.619 40.800 -0.034 0.000 0.955 155 D HN 0.612 nan 8.370 nan 0.000 0.465 156 K N -0.737 119.551 120.400 -0.187 0.000 2.217 156 K HA -0.096 4.221 4.320 -0.005 0.000 0.202 156 K C 0.378 176.600 176.600 -0.631 0.000 1.051 156 K CA 0.879 56.893 56.287 -0.455 0.000 0.952 156 K CB 0.111 32.222 32.500 -0.648 0.000 0.736 156 K HN 0.187 nan 8.250 nan 0.000 0.453 157 Y N -0.560 119.700 120.300 -0.065 0.000 2.719 157 Y HA 0.307 4.854 4.550 -0.005 0.000 0.251 157 Y C 0.493 176.341 175.900 -0.087 0.000 1.159 157 Y CA -0.326 57.733 58.100 -0.067 0.000 1.166 157 Y CB 1.172 39.605 38.460 -0.046 0.000 1.219 157 Y HN 0.139 nan 8.280 nan 0.000 0.551 158 G N 1.524 110.304 108.800 -0.033 0.000 2.366 158 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.299 158 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.299 158 G C -0.155 174.626 174.900 -0.199 0.000 1.020 158 G CA 0.400 45.427 45.100 -0.123 0.000 1.026 158 G HN 0.331 nan 8.290 nan 0.000 0.512 159 M N -1.383 118.104 119.600 -0.188 0.000 2.777 159 M HA 0.691 5.169 4.480 -0.005 0.000 0.307 159 M C -0.138 175.957 176.300 -0.342 0.000 1.228 159 M CA -1.027 54.150 55.300 -0.204 0.000 0.871 159 M CB 1.573 34.163 32.600 -0.017 0.000 1.721 159 M HN 0.100 nan 8.290 nan 0.000 0.487 160 Y N -0.474 119.846 120.300 0.034 0.000 2.496 160 Y HA 0.587 5.134 4.550 -0.005 0.000 0.331 160 Y C -0.155 175.768 175.900 0.038 0.000 1.140 160 Y CA -0.973 57.146 58.100 0.030 0.000 1.166 160 Y CB 1.164 39.634 38.460 0.017 0.000 1.249 160 Y HN 0.238 nan 8.280 nan 0.000 0.479 161 V N 3.022 123.058 119.914 0.204 0.000 2.398 161 V HA 0.413 4.530 4.120 -0.005 0.000 0.286 161 V C -0.715 175.448 176.094 0.114 0.000 1.026 161 V CA -0.803 61.578 62.300 0.134 0.000 0.868 161 V CB 1.397 33.292 31.823 0.120 0.000 0.982 161 V HN 0.512 nan 8.190 nan 0.000 0.443 162 V N 4.473 124.442 119.914 0.092 0.000 2.378 162 V HA 0.613 4.731 4.120 -0.005 0.000 0.288 162 V C 0.043 176.178 176.094 0.068 0.000 1.016 162 V CA -0.135 62.209 62.300 0.073 0.000 0.840 162 V CB 1.644 33.506 31.823 0.066 0.000 0.994 162 V HN 0.946 nan 8.190 nan 0.000 0.431 163 T N 3.372 117.965 114.554 0.065 0.000 2.883 163 T HA 0.515 4.862 4.350 -0.005 0.000 0.296 163 T C -1.173 173.569 174.700 0.070 0.000 1.117 163 T CA -0.520 61.619 62.100 0.065 0.000 1.006 163 T CB 2.103 71.005 68.868 0.057 0.000 1.191 163 T HN 0.824 nan 8.240 nan 0.000 0.508 164 E N 1.189 121.439 120.200 0.083 0.000 2.179 164 E HA 0.661 5.009 4.350 -0.005 0.000 0.275 164 E C -0.882 175.786 176.600 0.113 0.000 0.945 164 E CA -0.934 55.514 56.400 0.079 0.000 0.792 164 E CB 1.327 31.064 29.700 0.062 0.000 1.125 164 E HN 0.715 nan 8.360 nan 0.000 0.397 165 A N 5.077 127.928 122.820 0.052 0.000 2.310 165 A HA 0.161 4.479 4.320 -0.005 0.000 0.300 165 A C 0.435 178.000 177.584 -0.031 0.000 1.269 165 A CA -0.450 51.583 52.037 -0.006 0.000 0.909 165 A CB 0.443 19.422 19.000 -0.036 0.000 1.144 165 A HN 0.769 nan 8.150 nan 0.000 0.540 166 L N 3.412 124.597 121.223 -0.063 0.000 2.095 166 L HA 0.290 4.627 4.340 -0.005 0.000 0.204 166 L C 1.145 177.965 176.870 -0.084 0.000 1.080 166 L CA 2.105 56.914 54.840 -0.052 0.000 0.759 166 L CB -0.374 41.671 42.059 -0.023 0.000 0.914 166 L HN 0.704 nan 8.230 nan 0.000 0.439 167 G N -2.228 106.489 108.800 -0.139 0.000 2.818 167 G HA2 0.325 4.282 3.960 -0.005 0.000 0.286 167 G HA3 0.325 4.282 3.960 -0.005 0.000 0.286 167 G C 0.021 174.858 174.900 -0.106 0.000 1.364 167 G CA -0.227 44.806 45.100 -0.111 0.000 0.938 167 G HN 0.111 nan 8.290 nan 0.000 0.490 168 E N -0.391 119.770 120.200 -0.065 0.000 2.204 168 E HA -0.103 4.244 4.350 -0.005 0.000 0.194 168 E C 1.173 177.748 176.600 -0.043 0.000 0.989 168 E CA 0.993 57.373 56.400 -0.032 0.000 0.824 168 E CB 0.219 29.914 29.700 -0.008 0.000 0.756 168 E HN 0.391 nan 8.360 nan 0.000 0.477 169 D N 0.940 121.292 120.400 -0.081 0.000 2.269 169 D HA -0.107 4.530 4.640 -0.005 0.000 0.208 169 D C 1.193 177.407 176.300 -0.144 0.000 0.963 169 D CA 0.751 54.698 54.000 -0.087 0.000 0.864 169 D CB -0.115 40.630 40.800 -0.092 0.000 0.936 169 D HN 0.145 nan 8.370 nan 0.000 0.505 170 D N 0.338 120.586 120.400 -0.254 0.000 2.183 170 D HA -0.090 4.547 4.640 -0.005 0.000 0.203 170 D C 2.161 178.357 176.300 -0.172 0.000 0.969 170 D CA 0.021 53.781 54.000 -0.400 0.000 0.842 170 D CB -0.117 40.275 40.800 -0.680 0.000 0.957 170 D HN 0.074 nan 8.370 nan 0.000 0.484 171 L N 1.155 122.314 121.223 -0.105 0.000 1.991 171 L HA -0.172 4.165 4.340 -0.005 0.000 0.221 171 L C -0.551 176.214 176.870 -0.176 0.000 1.079 171 L CA 2.137 56.916 54.840 -0.100 0.000 0.778 171 L CB -2.141 39.953 42.059 0.059 0.000 0.893 171 L HN 0.041 nan 8.230 nan 0.000 0.437 172 P HA -0.198 nan 4.420 nan 0.000 0.216 172 P C 1.614 178.901 177.300 -0.022 0.000 1.154 172 P CA 1.576 64.689 63.100 0.023 0.000 0.865 172 P CB 0.025 31.774 31.700 0.083 0.000 0.789 173 K N -0.784 119.638 120.400 0.036 0.000 2.076 173 K HA 0.017 4.334 4.320 -0.005 0.000 0.204 173 K C 2.072 178.785 176.600 0.189 0.000 1.051 173 K CA 0.760 57.141 56.287 0.157 0.000 0.949 173 K CB -1.181 31.456 32.500 0.230 0.000 0.726 173 K HN 0.059 nan 8.250 nan 0.000 0.443 174 V N 1.824 121.794 119.914 0.093 0.000 2.332 174 V HA -0.250 3.867 4.120 -0.005 0.000 0.248 174 V C 2.465 178.545 176.094 -0.024 0.000 1.055 174 V CA 2.049 64.398 62.300 0.081 0.000 1.038 174 V CB -0.819 31.024 31.823 0.034 0.000 0.651 174 V HN 0.266 nan 8.190 nan 0.000 0.450 175 A N -0.449 122.233 122.820 -0.230 0.000 1.933 175 A HA -0.280 4.038 4.320 -0.005 0.000 0.218 175 A C 2.300 179.797 177.584 -0.146 0.000 1.175 175 A CA 1.982 53.820 52.037 -0.332 0.000 0.628 175 A CB -0.510 17.941 19.000 -0.915 0.000 0.814 175 A HN 0.652 nan 8.150 nan 0.000 0.444 176 E N -1.699 118.433 120.200 -0.115 0.000 2.110 176 E HA -0.209 4.138 4.350 -0.005 0.000 0.193 176 E C 1.420 177.879 176.600 -0.236 0.000 0.988 176 E CA 1.451 57.740 56.400 -0.184 0.000 0.804 176 E CB -0.175 29.364 29.700 -0.269 0.000 0.745 176 E HN 0.764 nan 8.360 nan 0.000 0.458 177 Y N -0.559 119.733 120.300 -0.014 0.000 2.481 177 Y HA 0.369 4.916 4.550 -0.005 0.000 0.258 177 Y C 0.671 176.579 175.900 0.014 0.000 1.103 177 Y CA 0.204 58.306 58.100 0.003 0.000 1.287 177 Y CB 0.736 39.197 38.460 0.001 0.000 1.108 177 Y HN 0.022 nan 8.280 nan 0.000 0.529 178 A N -0.212 122.689 122.820 0.135 0.000 2.311 178 A HA 0.335 4.652 4.320 -0.005 0.000 0.334 178 A C 0.354 177.982 177.584 0.074 0.000 1.139 178 A CA -0.443 51.654 52.037 0.101 0.000 0.830 178 A CB 0.689 19.736 19.000 0.078 0.000 1.234 178 A HN 0.235 nan 8.150 nan 0.000 0.483 179 D N 0.076 120.532 120.400 0.094 0.000 2.277 179 D HA 0.147 4.784 4.640 -0.005 0.000 0.209 179 D C -0.006 176.318 176.300 0.039 0.000 0.970 179 D CA 1.281 55.331 54.000 0.083 0.000 0.874 179 D CB 0.369 41.259 40.800 0.151 0.000 0.982 179 D HN 0.477 nan 8.370 nan 0.000 0.504 180 I N 1.746 122.342 120.570 0.043 0.000 2.466 180 I HA 0.284 4.451 4.170 -0.005 0.000 0.289 180 I C -0.445 175.691 176.117 0.032 0.000 1.026 180 I CA -0.661 60.655 61.300 0.026 0.000 1.078 180 I CB 2.707 40.719 38.000 0.020 0.000 1.249 180 I HN -0.318 nan 8.210 nan 0.000 0.429 181 I N 5.770 126.355 120.570 0.025 0.000 2.304 181 I HA 0.229 4.396 4.170 -0.005 0.000 0.291 181 I C 0.124 176.260 176.117 0.032 0.000 1.018 181 I CA -0.310 61.004 61.300 0.023 0.000 1.260 181 I CB 1.111 39.117 38.000 0.010 0.000 1.390 181 I HN 0.601 nan 8.210 nan 0.000 0.475 182 Q N 6.603 126.425 119.800 0.036 0.000 2.256 182 Q HA 0.411 4.749 4.340 -0.005 0.000 0.254 182 Q C -1.084 174.933 176.000 0.028 0.000 0.916 182 Q CA -0.641 55.184 55.803 0.037 0.000 0.932 182 Q CB 1.266 30.030 28.738 0.042 0.000 1.207 182 Q HN 0.488 nan 8.270 nan 0.000 0.426 183 I N 3.639 124.223 120.570 0.024 0.000 2.354 183 I HA 0.368 4.535 4.170 -0.005 0.000 0.292 183 I C 0.769 176.882 176.117 -0.006 0.000 0.989 183 I CA -0.335 60.968 61.300 0.006 0.000 1.188 183 I CB 0.683 38.686 38.000 0.005 0.000 1.342 183 I HN 0.744 nan 8.210 nan 0.000 0.457 184 G N 3.547 112.333 108.800 -0.022 0.000 2.599 184 G HA2 0.391 4.348 3.960 -0.005 0.000 0.264 184 G HA3 0.391 4.348 3.960 -0.005 0.000 0.264 184 G C 0.919 175.785 174.900 -0.056 0.000 1.200 184 G CA 0.132 45.209 45.100 -0.039 0.000 0.896 184 G HN 0.756 nan 8.290 nan 0.000 0.536 185 A N 0.425 123.209 122.820 -0.060 0.000 1.940 185 A HA -0.088 4.229 4.320 -0.005 0.000 0.219 185 A C 2.416 179.948 177.584 -0.087 0.000 1.176 185 A CA 1.451 53.447 52.037 -0.068 0.000 0.631 185 A CB -0.336 18.669 19.000 0.009 0.000 0.814 185 A HN 0.665 nan 8.150 nan 0.000 0.446 186 R N -0.436 120.048 120.500 -0.026 0.000 2.139 186 R HA -0.140 4.197 4.340 -0.005 0.000 0.243 186 R C 0.399 176.635 176.300 -0.106 0.000 1.145 186 R CA 1.631 57.710 56.100 -0.036 0.000 0.976 186 R CB -0.411 29.893 30.300 0.007 0.000 0.866 186 R HN 0.655 nan 8.270 nan 0.000 0.449 187 N N -0.214 118.420 118.700 -0.110 0.000 2.273 187 N HA 0.145 4.882 4.740 -0.005 0.000 0.231 187 N C 0.786 176.182 175.510 -0.190 0.000 1.134 187 N CA 0.022 52.987 53.050 -0.141 0.000 0.856 187 N CB 0.963 39.389 38.487 -0.101 0.000 1.068 187 N HN 0.125 nan 8.380 nan 0.000 0.510 188 A N 0.787 123.486 122.820 -0.201 0.000 1.917 188 A HA -0.215 4.102 4.320 -0.005 0.000 0.219 188 A C 1.679 179.070 177.584 -0.321 0.000 1.182 188 A CA 1.494 53.409 52.037 -0.204 0.000 0.633 188 A CB -0.078 18.793 19.000 -0.215 0.000 0.819 188 A HN 0.387 nan 8.150 nan 0.000 0.448 189 Q N -0.940 118.591 119.800 -0.448 0.000 2.157 189 Q HA 0.124 4.461 4.340 -0.005 0.000 0.229 189 Q C -0.331 175.056 176.000 -1.020 0.000 0.827 189 Q CA -0.423 54.859 55.803 -0.867 0.000 1.055 189 Q CB 0.240 28.639 28.738 -0.564 0.000 1.157 189 Q HN 0.471 nan 8.270 nan 0.000 0.482 190 N N 0.658 119.002 118.700 -0.594 0.000 2.739 190 N HA 0.031 4.768 4.740 -0.005 0.000 0.266 190 N C -0.057 175.229 175.510 -0.374 0.000 1.168 190 N CA 0.024 52.845 53.050 -0.380 0.000 1.055 190 N CB -0.029 38.339 38.487 -0.199 0.000 1.393 190 N HN 0.111 nan 8.380 nan 0.000 0.514 191 F N 1.458 121.279 119.950 -0.214 0.000 2.171 191 F HA -0.040 4.484 4.527 -0.004 0.000 0.300 191 F C 2.231 177.950 175.800 -0.135 0.000 1.090 191 F CA 0.635 58.409 58.000 -0.376 0.000 1.293 191 F CB 0.004 38.628 39.000 -0.628 0.000 1.013 191 F HN 0.299 nan 8.300 nan 0.000 0.486 192 R N 0.299 120.860 120.500 0.102 0.000 2.094 192 R HA -0.185 4.152 4.340 -0.005 0.000 0.239 192 R C 2.289 178.637 176.300 0.079 0.000 1.137 192 R CA 1.290 57.448 56.100 0.096 0.000 0.943 192 R CB -1.439 28.895 30.300 0.057 0.000 0.850 192 R HN 0.308 nan 8.270 nan 0.000 0.433 193 L N 0.809 122.049 121.223 0.028 0.000 2.046 193 L HA -0.130 4.207 4.340 -0.005 0.000 0.208 193 L C 2.123 179.029 176.870 0.060 0.000 1.077 193 L CA 1.386 56.242 54.840 0.026 0.000 0.747 193 L CB -0.548 41.499 42.059 -0.021 0.000 0.896 193 L HN 0.028 nan 8.230 nan 0.000 0.432 194 L N -0.508 120.746 121.223 0.052 0.000 2.012 194 L HA -0.225 4.112 4.340 -0.005 0.000 0.210 194 L C 2.889 179.885 176.870 0.211 0.000 1.073 194 L CA 2.167 57.076 54.840 0.115 0.000 0.748 194 L CB -1.369 40.746 42.059 0.093 0.000 0.891 194 L HN 0.601 nan 8.230 nan 0.000 0.431 195 S N -1.340 114.534 115.700 0.290 0.000 2.368 195 S HA -0.209 4.258 4.470 -0.005 0.000 0.224 195 S C 1.983 176.658 174.600 0.125 0.000 1.029 195 S CA 0.962 59.307 58.200 0.241 0.000 0.988 195 S CB -0.457 62.909 63.200 0.277 0.000 0.838 195 S HN 0.389 nan 8.310 nan 0.000 0.462 196 K N 1.752 122.223 120.400 0.118 0.000 2.057 196 K HA 0.032 4.349 4.320 -0.005 0.000 0.207 196 K C 2.600 179.309 176.600 0.182 0.000 1.049 196 K CA 1.221 57.568 56.287 0.100 0.000 0.931 196 K CB -0.619 31.950 32.500 0.114 0.000 0.714 196 K HN 0.492 nan 8.250 nan 0.000 0.440 197 A N 1.142 124.079 122.820 0.194 0.000 1.883 197 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 197 A C 2.375 180.105 177.584 0.245 0.000 1.186 197 A CA 1.998 54.174 52.037 0.232 0.000 0.624 197 A CB -1.123 17.954 19.000 0.129 0.000 0.822 197 A HN 0.446 nan 8.150 nan 0.000 0.444 198 G N -0.493 108.398 108.800 0.153 0.000 2.598 198 G HA2 -0.006 3.951 3.960 -0.005 0.000 0.215 198 G HA3 -0.006 3.951 3.960 -0.005 0.000 0.215 198 G C 1.637 176.579 174.900 0.069 0.000 1.131 198 G CA 1.293 46.458 45.100 0.108 0.000 0.785 198 G HN 0.847 nan 8.290 nan 0.000 0.539 199 S N -0.646 115.066 115.700 0.019 0.000 2.561 199 S HA 0.040 4.508 4.470 -0.005 0.000 0.225 199 S C 1.641 176.124 174.600 -0.195 0.000 0.977 199 S CA 0.116 58.243 58.200 -0.121 0.000 0.926 199 S CB -0.448 62.621 63.200 -0.219 0.000 0.769 199 S HN 0.404 nan 8.310 nan 0.000 0.533 200 Y N 1.767 122.074 120.300 0.012 0.000 2.490 200 Y HA 0.340 4.888 4.550 -0.004 0.000 0.281 200 Y C 1.339 177.243 175.900 0.007 0.000 1.174 200 Y CA -0.416 57.690 58.100 0.010 0.000 1.295 200 Y CB -0.343 38.126 38.460 0.015 0.000 1.062 200 Y HN 0.230 nan 8.280 nan 0.000 0.522 201 N N 0.494 119.261 118.700 0.112 0.000 2.753 201 N HA -0.231 4.506 4.740 -0.005 0.000 0.251 201 N C -0.461 175.090 175.510 0.068 0.000 1.097 201 N CA 0.985 54.075 53.050 0.066 0.000 0.786 201 N CB -0.729 37.781 38.487 0.038 0.000 1.137 201 N HN 0.406 nan 8.380 nan 0.000 0.566 202 K N 0.465 120.921 120.400 0.093 0.000 2.123 202 K HA 0.455 4.772 4.320 -0.005 0.000 0.248 202 K C -2.430 174.196 176.600 0.042 0.000 0.969 202 K CA -1.626 54.696 56.287 0.057 0.000 0.882 202 K CB 0.813 33.347 32.500 0.057 0.000 1.080 202 K HN -0.146 nan 8.250 nan 0.000 0.441 203 P HA -0.047 nan 4.420 nan 0.000 0.264 203 P C -1.012 176.301 177.300 0.022 0.000 1.183 203 P CA -0.009 63.095 63.100 0.006 0.000 0.763 203 P CB 0.451 32.138 31.700 -0.021 0.000 0.807 204 V N 4.812 124.742 119.914 0.025 0.000 2.448 204 V HA 0.235 4.353 4.120 -0.005 0.000 0.295 204 V C -0.026 176.087 176.094 0.031 0.000 1.025 204 V CA -0.673 61.648 62.300 0.036 0.000 0.859 204 V CB 1.555 33.407 31.823 0.049 0.000 0.988 204 V HN 0.335 nan 8.190 nan 0.000 0.431 205 L N 6.679 127.924 121.223 0.037 0.000 2.270 205 L HA 0.544 4.881 4.340 -0.005 0.000 0.286 205 L C -0.660 176.248 176.870 0.063 0.000 1.059 205 L CA -0.070 54.797 54.840 0.046 0.000 0.839 205 L CB 0.862 42.947 42.059 0.044 0.000 1.221 205 L HN 0.610 nan 8.230 nan 0.000 0.431 206 L N 5.814 127.090 121.223 0.090 0.000 2.264 206 L HA 0.429 4.766 4.340 -0.005 0.000 0.289 206 L C -0.226 176.769 176.870 0.208 0.000 1.044 206 L CA 0.047 54.970 54.840 0.138 0.000 0.807 206 L CB 0.397 42.548 42.059 0.152 0.000 1.192 206 L HN 0.481 nan 8.230 nan 0.000 0.425 207 K N 5.135 125.597 120.400 0.104 0.000 2.205 207 K HA 0.271 4.588 4.320 -0.005 0.000 0.279 207 K C -0.214 176.295 176.600 -0.152 0.000 1.027 207 K CA -0.641 55.651 56.287 0.009 0.000 0.932 207 K CB 1.257 33.735 32.500 -0.037 0.000 1.032 207 K HN 0.594 nan 8.250 nan 0.000 0.466 208 R N 1.134 121.316 120.500 -0.529 0.000 2.537 208 R HA 0.071 4.408 4.340 -0.005 0.000 0.280 208 R C 0.183 176.212 176.300 -0.451 0.000 1.058 208 R CA 0.001 55.495 56.100 -1.010 0.000 1.057 208 R CB 0.426 29.889 30.300 -1.395 0.000 0.973 208 R HN 0.769 nan 8.270 nan 0.000 0.438 209 G N 3.349 111.918 108.800 -0.386 0.000 2.491 209 G HA2 0.036 3.993 3.960 -0.005 0.000 0.242 209 G HA3 0.036 3.993 3.960 -0.005 0.000 0.242 209 G C 0.446 175.171 174.900 -0.291 0.000 1.266 209 G CA -0.665 44.227 45.100 -0.347 0.000 0.844 209 G HN 0.772 nan 8.290 nan 0.000 0.571 210 F N 0.929 120.802 119.950 -0.130 0.000 2.771 210 F HA 0.154 4.678 4.527 -0.004 0.000 0.299 210 F C 1.769 177.523 175.800 -0.075 0.000 1.177 210 F CA 0.131 58.070 58.000 -0.102 0.000 1.450 210 F CB -0.061 38.892 39.000 -0.079 0.000 1.114 210 F HN 0.329 nan 8.300 nan 0.000 0.587 211 M N -0.459 118.959 119.600 -0.303 0.000 2.300 211 M HA 0.357 4.835 4.480 -0.005 0.000 0.313 211 M C -1.117 175.110 176.300 -0.121 0.000 0.988 211 M CA 0.237 55.439 55.300 -0.163 0.000 1.012 211 M CB -1.403 31.049 32.600 -0.248 0.000 1.586 211 M HN 0.054 nan 8.290 nan 0.000 0.562 212 N N 2.756 121.365 118.700 -0.151 0.000 2.499 212 N HA 0.323 5.060 4.740 -0.005 0.000 0.281 212 N C 0.012 175.503 175.510 -0.031 0.000 1.098 212 N CA -0.004 52.993 53.050 -0.089 0.000 0.979 212 N CB 1.334 39.754 38.487 -0.112 0.000 1.121 212 N HN 0.294 nan 8.380 nan 0.000 0.466 213 T N -0.907 113.659 114.554 0.020 0.000 2.813 213 T HA 0.170 4.517 4.350 -0.005 0.000 0.297 213 T C 1.544 176.306 174.700 0.104 0.000 1.036 213 T CA -0.513 61.620 62.100 0.056 0.000 1.044 213 T CB 0.518 69.426 68.868 0.067 0.000 0.993 213 T HN 0.339 nan 8.240 nan 0.000 0.535 214 I N 0.400 121.043 120.570 0.122 0.000 2.264 214 I HA -0.168 3.999 4.170 -0.005 0.000 0.248 214 I C 2.836 179.051 176.117 0.164 0.000 1.111 214 I CA 1.898 63.308 61.300 0.183 0.000 1.382 214 I CB -0.500 37.586 38.000 0.143 0.000 1.060 214 I HN 0.910 nan 8.210 nan 0.000 0.418 215 E N 1.551 121.842 120.200 0.151 0.000 2.031 215 E HA -0.272 4.076 4.350 -0.005 0.000 0.193 215 E C 1.993 178.688 176.600 0.160 0.000 0.994 215 E CA 1.635 58.148 56.400 0.188 0.000 0.800 215 E CB -0.028 29.793 29.700 0.202 0.000 0.752 215 E HN 0.496 nan 8.360 nan 0.000 0.447 216 E N -0.278 120.012 120.200 0.149 0.000 2.110 216 E HA -0.186 4.161 4.350 -0.005 0.000 0.193 216 E C 1.884 178.591 176.600 0.179 0.000 0.988 216 E CA 0.926 57.413 56.400 0.144 0.000 0.804 216 E CB -0.268 29.492 29.700 0.100 0.000 0.745 216 E HN 0.295 nan 8.360 nan 0.000 0.458 217 F N 1.499 121.437 119.950 -0.021 0.000 2.069 217 F HA -0.167 4.357 4.527 -0.005 0.000 0.298 217 F C 1.852 177.608 175.800 -0.074 0.000 1.113 217 F CA 1.364 59.334 58.000 -0.049 0.000 1.214 217 F CB -0.549 38.421 39.000 -0.050 0.000 0.978 217 F HN -0.059 nan 8.300 nan 0.000 0.474 218 L N -0.744 120.361 121.223 -0.196 0.000 2.201 218 L HA -0.214 4.124 4.340 -0.005 0.000 0.212 218 L C 2.359 179.072 176.870 -0.262 0.000 1.105 218 L CA 0.268 54.828 54.840 -0.467 0.000 0.775 218 L CB -0.635 40.939 42.059 -0.808 0.000 0.913 218 L HN 0.157 nan 8.230 nan 0.000 0.440 219 L N -0.703 120.498 121.223 -0.038 0.000 2.083 219 L HA -0.170 4.167 4.340 -0.005 0.000 0.209 219 L C 2.669 179.641 176.870 0.170 0.000 1.083 219 L CA 1.489 56.403 54.840 0.124 0.000 0.752 219 L CB -0.883 41.294 42.059 0.196 0.000 0.899 219 L HN 0.105 nan 8.230 nan 0.000 0.433 220 S N -0.837 114.948 115.700 0.142 0.000 2.368 220 S HA -0.146 4.321 4.470 -0.005 0.000 0.225 220 S C 2.127 176.804 174.600 0.129 0.000 1.030 220 S CA 1.054 59.352 58.200 0.163 0.000 0.999 220 S CB -0.231 63.027 63.200 0.097 0.000 0.844 220 S HN 0.537 nan 8.310 nan 0.000 0.459 221 A N 1.273 124.085 122.820 -0.013 0.000 1.877 221 A HA -0.137 4.180 4.320 -0.005 0.000 0.216 221 A C 1.974 179.565 177.584 0.012 0.000 1.186 221 A CA 1.929 53.929 52.037 -0.061 0.000 0.620 221 A CB -0.704 18.155 19.000 -0.235 0.000 0.822 221 A HN 0.483 nan 8.150 nan 0.000 0.443 222 E N -1.311 118.905 120.200 0.027 0.000 2.160 222 E HA -0.225 4.123 4.350 -0.005 0.000 0.195 222 E C 1.655 178.326 176.600 0.117 0.000 0.991 222 E CA 1.543 57.992 56.400 0.082 0.000 0.810 222 E CB -0.466 29.321 29.700 0.144 0.000 0.742 222 E HN 0.704 nan 8.360 nan 0.000 0.466 223 Y N 0.376 120.712 120.300 0.060 0.000 2.114 223 Y HA -0.155 4.391 4.550 -0.005 0.000 0.284 223 Y C 1.896 177.826 175.900 0.050 0.000 1.143 223 Y CA 2.136 60.278 58.100 0.069 0.000 1.135 223 Y CB -0.109 38.456 38.460 0.175 0.000 0.980 223 Y HN 0.047 nan 8.280 nan 0.000 0.499 224 I N 0.003 120.698 120.570 0.209 0.000 2.179 224 I HA -0.336 3.831 4.170 -0.005 0.000 0.242 224 I C 2.667 178.790 176.117 0.010 0.000 1.088 224 I CA 1.222 62.583 61.300 0.103 0.000 1.357 224 I CB -0.937 37.130 38.000 0.111 0.000 1.051 224 I HN 0.306 nan 8.210 nan 0.000 0.409 225 A N 0.913 123.742 122.820 0.015 0.000 1.940 225 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 225 A C 2.085 179.655 177.584 -0.023 0.000 1.176 225 A CA 1.966 54.006 52.037 0.005 0.000 0.631 225 A CB -0.664 18.350 19.000 0.024 0.000 0.814 225 A HN 0.428 nan 8.150 nan 0.000 0.446 226 N N 0.065 118.725 118.700 -0.068 0.000 2.331 226 N HA -0.090 4.647 4.740 -0.005 0.000 0.180 226 N C 1.786 177.203 175.510 -0.154 0.000 1.019 226 N CA 1.422 54.400 53.050 -0.119 0.000 0.881 226 N CB -0.180 38.191 38.487 -0.194 0.000 0.972 226 N HN 0.615 nan 8.380 nan 0.000 0.435 227 S N -1.307 114.291 115.700 -0.171 0.000 2.603 227 S HA 0.226 4.693 4.470 -0.005 0.000 0.220 227 S C 1.364 175.918 174.600 -0.077 0.000 0.967 227 S CA 0.775 58.886 58.200 -0.148 0.000 0.920 227 S CB 0.321 63.437 63.200 -0.139 0.000 0.773 227 S HN 0.376 nan 8.310 nan 0.000 0.529 228 G N 0.946 109.714 108.800 -0.053 0.000 2.253 228 G HA2 -0.201 3.757 3.960 -0.005 0.000 0.209 228 G HA3 -0.201 3.757 3.960 -0.005 0.000 0.209 228 G C -0.177 174.715 174.900 -0.013 0.000 0.997 228 G CA -0.154 44.928 45.100 -0.030 0.000 0.640 228 G HN 0.546 nan 8.290 nan 0.000 0.496 229 N N 1.327 120.023 118.700 -0.006 0.000 2.457 229 N HA 0.498 5.235 4.740 -0.005 0.000 0.250 229 N C 1.229 176.745 175.510 0.010 0.000 0.982 229 N CA 0.553 53.608 53.050 0.008 0.000 0.941 229 N CB 1.365 39.866 38.487 0.024 0.000 1.120 229 N HN 0.346 nan 8.380 nan 0.000 0.505 230 T N -0.376 114.182 114.554 0.008 0.000 3.069 230 T HA 0.192 4.539 4.350 -0.005 0.000 0.252 230 T C 0.270 174.976 174.700 0.011 0.000 1.053 230 T CA 0.020 62.126 62.100 0.011 0.000 0.964 230 T CB -0.184 68.684 68.868 0.000 0.000 1.005 230 T HN 0.316 nan 8.240 nan 0.000 0.532 231 K N 2.188 122.593 120.400 0.008 0.000 2.278 231 K HA 0.396 4.713 4.320 -0.005 0.000 0.237 231 K C -0.604 175.996 176.600 0.001 0.000 1.229 231 K CA -0.022 56.267 56.287 0.003 0.000 1.155 231 K CB -0.304 32.197 32.500 0.001 0.000 1.590 231 K HN 0.500 nan 8.250 nan 0.000 0.290 232 I N 2.462 123.028 120.570 -0.007 0.000 2.404 232 I HA 0.376 4.544 4.170 -0.005 0.000 0.293 232 I C -0.083 176.016 176.117 -0.029 0.000 0.992 232 I CA -0.983 60.306 61.300 -0.018 0.000 1.149 232 I CB 1.568 39.543 38.000 -0.041 0.000 1.315 232 I HN 0.192 nan 8.210 nan 0.000 0.446 233 I N 6.700 127.262 120.570 -0.012 0.000 2.382 233 I HA 0.375 4.542 4.170 -0.005 0.000 0.286 233 I C -0.394 175.740 176.117 0.028 0.000 1.002 233 I CA -0.546 60.754 61.300 0.000 0.000 1.135 233 I CB 1.414 39.420 38.000 0.010 0.000 1.288 233 I HN 0.309 nan 8.210 nan 0.000 0.448 234 L N 5.405 126.644 121.223 0.025 0.000 2.375 234 L HA 0.476 4.813 4.340 -0.005 0.000 0.271 234 L C -0.291 176.709 176.870 0.217 0.000 1.107 234 L CA -0.479 54.427 54.840 0.111 0.000 0.806 234 L CB 1.645 43.661 42.059 -0.071 0.000 1.146 234 L HN 0.631 nan 8.230 nan 0.000 0.447 235 C N 2.684 122.186 119.300 0.336 0.000 2.442 235 C HA 0.350 4.807 4.460 -0.005 0.000 0.335 235 C C -0.019 175.048 174.990 0.128 0.000 1.134 235 C CA -0.700 58.434 59.018 0.194 0.000 1.344 235 C CB 0.778 28.587 27.740 0.116 0.000 1.956 235 C HN 0.869 nan 8.230 nan 0.000 0.438 236 E N 4.171 124.440 120.200 0.116 0.000 2.376 236 E HA 0.291 4.638 4.350 -0.005 0.000 0.266 236 E C 0.781 177.386 176.600 0.008 0.000 1.009 236 E CA 0.472 56.885 56.400 0.021 0.000 0.902 236 E CB 0.507 30.246 29.700 0.065 0.000 0.972 236 E HN 0.694 nan 8.360 nan 0.000 0.439 237 R N 3.272 123.752 120.500 -0.035 0.000 2.519 237 R HA 0.245 4.582 4.340 -0.005 0.000 0.375 237 R C -0.448 175.861 176.300 0.015 0.000 0.926 237 R CA 0.619 56.722 56.100 0.005 0.000 1.166 237 R CB -0.148 30.142 30.300 -0.016 0.000 1.626 237 R HN 0.788 nan 8.270 nan 0.000 0.529 238 G N 1.818 110.615 108.800 -0.003 0.000 2.712 238 G HA2 -0.095 3.862 3.960 -0.005 0.000 0.686 238 G HA3 -0.095 3.862 3.960 -0.005 0.000 0.686 238 G C -0.559 174.353 174.900 0.019 0.000 1.181 238 G CA -0.249 44.854 45.100 0.005 0.000 0.762 238 G HN 0.354 nan 8.290 nan 0.000 0.641 239 I N -1.590 118.990 120.570 0.018 0.000 2.846 239 I HA 0.881 5.049 4.170 -0.005 0.000 0.307 239 I C 0.235 176.382 176.117 0.050 0.000 1.053 239 I CA -1.622 59.711 61.300 0.055 0.000 1.050 239 I CB 2.164 40.177 38.000 0.021 0.000 1.239 239 I HN 0.763 nan 8.210 nan 0.000 0.439 240 R N 2.784 123.356 120.500 0.120 0.000 2.267 240 R HA 0.480 4.817 4.340 -0.005 0.000 0.319 240 R C -0.264 176.053 176.300 0.028 0.000 1.067 240 R CA 0.124 56.264 56.100 0.067 0.000 0.936 240 R CB 0.813 31.212 30.300 0.167 0.000 1.006 240 R HN 0.996 nan 8.270 nan 0.000 0.452 241 T N 0.766 115.290 114.554 -0.051 0.000 2.718 241 T HA 0.283 4.630 4.350 -0.005 0.000 0.267 241 T C 0.918 175.575 174.700 -0.071 0.000 0.957 241 T CA -0.666 61.379 62.100 -0.092 0.000 1.025 241 T CB 0.312 69.002 68.868 -0.295 0.000 1.355 241 T HN 0.511 nan 8.240 nan 0.000 0.572 242 F N -0.334 119.625 119.950 0.015 0.000 2.558 242 F HA 0.389 4.913 4.527 -0.005 0.000 0.298 242 F C 0.782 176.585 175.800 0.005 0.000 1.119 242 F CA -0.416 57.590 58.000 0.010 0.000 1.451 242 F CB -0.796 38.211 39.000 0.011 0.000 1.091 242 F HN 0.525 nan 8.300 nan 0.000 0.563 243 E N 1.536 121.400 120.200 -0.559 0.000 2.398 243 E HA 0.106 4.453 4.350 -0.005 0.000 0.263 243 E C 0.692 177.218 176.600 -0.124 0.000 1.046 243 E CA 0.081 56.283 56.400 -0.330 0.000 0.908 243 E CB 0.644 30.077 29.700 -0.444 0.000 0.963 243 E HN 0.026 nan 8.360 nan 0.000 0.431 244 K N 2.719 123.087 120.400 -0.055 0.000 2.438 244 K HA 0.291 4.608 4.320 -0.005 0.000 0.206 244 K C 1.093 177.671 176.600 -0.036 0.000 1.081 244 K CA 0.652 56.917 56.287 -0.036 0.000 1.053 244 K CB 0.503 33.000 32.500 -0.004 0.000 0.908 244 K HN 0.493 nan 8.250 nan 0.000 0.556 245 A N 1.141 123.937 122.820 -0.040 0.000 2.032 245 A HA -0.104 4.214 4.320 -0.005 0.000 0.221 245 A C 0.969 178.531 177.584 -0.037 0.000 1.165 245 A CA 1.942 53.961 52.037 -0.031 0.000 0.645 245 A CB -0.381 18.600 19.000 -0.031 0.000 0.807 245 A HN 0.337 nan 8.150 nan 0.000 0.453 246 T N -6.684 107.839 114.554 -0.052 0.000 2.900 246 T HA 0.616 4.963 4.350 -0.005 0.000 0.303 246 T C 0.771 175.433 174.700 -0.063 0.000 1.142 246 T CA 0.092 62.162 62.100 -0.049 0.000 1.007 246 T CB 1.685 70.527 68.868 -0.044 0.000 1.156 246 T HN 0.480 nan 8.240 nan 0.000 0.490 247 R N 1.708 122.171 120.500 -0.061 0.000 2.103 247 R HA 0.013 4.350 4.340 -0.005 0.000 0.242 247 R C 0.723 176.959 176.300 -0.107 0.000 1.142 247 R CA 1.989 58.038 56.100 -0.087 0.000 0.960 247 R CB -1.596 nan 30.300 nan 0.000 0.858 247 R HN 0.856 nan 8.270 nan 0.000 0.439 248 N N -2.352 116.300 118.700 -0.080 0.000 2.380 248 N HA 0.434 5.172 4.740 -0.005 0.000 0.290 248 N C -1.451 174.025 175.510 -0.058 0.000 1.236 248 N CA -0.448 52.560 53.050 -0.070 0.000 0.780 248 N CB 2.289 40.749 38.487 -0.045 0.000 1.438 248 N HN 0.098 nan 8.380 nan 0.000 0.491 249 T N 1.333 115.853 114.554 -0.056 0.000 2.772 249 T HA 0.285 4.632 4.350 -0.005 0.000 0.288 249 T C -0.540 174.144 174.700 -0.028 0.000 0.994 249 T CA -0.475 61.591 62.100 -0.057 0.000 0.951 249 T CB 0.291 69.103 68.868 -0.092 0.000 0.933 249 T HN 0.265 nan 8.240 nan 0.000 0.447 250 L N 4.069 125.283 121.223 -0.015 0.000 2.513 250 L HA 0.216 4.553 4.340 -0.005 0.000 0.272 250 L C 0.261 177.132 176.870 0.001 0.000 1.187 250 L CA 0.172 55.012 54.840 0.001 0.000 0.895 250 L CB 0.273 42.339 42.059 0.012 0.000 1.147 250 L HN 0.469 nan 8.230 nan 0.000 0.483 251 D N 4.606 125.010 120.400 0.007 0.000 2.524 251 D HA 0.035 4.673 4.640 -0.005 0.000 0.222 251 D C 1.063 177.378 176.300 0.025 0.000 1.142 251 D CA -0.205 53.803 54.000 0.013 0.000 0.973 251 D CB 0.198 41.005 40.800 0.012 0.000 1.025 251 D HN 0.583 nan 8.370 nan 0.000 0.519 252 I N 2.233 122.817 120.570 0.024 0.000 2.493 252 I HA -0.191 3.977 4.170 -0.005 0.000 0.254 252 I C 2.011 178.148 176.117 0.033 0.000 1.160 252 I CA 1.270 62.587 61.300 0.029 0.000 1.445 252 I CB -0.145 37.869 38.000 0.024 0.000 1.086 252 I HN 0.366 nan 8.210 nan 0.000 0.433 253 S N 0.149 115.868 115.700 0.032 0.000 2.515 253 S HA 0.090 4.557 4.470 -0.005 0.000 0.231 253 S C 2.109 176.737 174.600 0.045 0.000 0.987 253 S CA 0.457 58.678 58.200 0.035 0.000 0.936 253 S CB -0.652 62.568 63.200 0.033 0.000 0.766 253 S HN 0.418 nan 8.310 nan 0.000 0.528 254 A N 1.478 124.329 122.820 0.053 0.000 2.015 254 A HA 0.134 4.451 4.320 -0.005 0.000 0.219 254 A C 2.237 179.869 177.584 0.079 0.000 1.163 254 A CA 1.283 53.365 52.037 0.074 0.000 0.646 254 A CB -0.827 18.223 19.000 0.084 0.000 0.806 254 A HN 0.440 nan 8.150 nan 0.000 0.448 255 V N 1.068 121.020 119.914 0.063 0.000 2.270 255 V HA -0.126 3.991 4.120 -0.005 0.000 0.245 255 V C -0.122 175.993 176.094 0.035 0.000 1.043 255 V CA 2.336 64.666 62.300 0.051 0.000 1.014 255 V CB -1.401 30.443 31.823 0.034 0.000 0.645 255 V HN 0.456 nan 8.190 nan 0.000 0.447 256 P HA -0.067 nan 4.420 nan 0.000 0.222 256 P C 1.823 179.147 177.300 0.040 0.000 1.153 256 P CA 1.383 64.499 63.100 0.027 0.000 0.798 256 P CB 0.062 31.776 31.700 0.023 0.000 0.796 257 I N -0.489 120.109 120.570 0.048 0.000 2.202 257 I HA -0.195 3.973 4.170 -0.005 0.000 0.242 257 I C 2.581 178.733 176.117 0.059 0.000 1.091 257 I CA 1.331 62.665 61.300 0.056 0.000 1.368 257 I CB -0.469 37.569 38.000 0.063 0.000 1.058 257 I HN -0.181 nan 8.210 nan 0.000 0.410 258 I N 0.160 120.764 120.570 0.056 0.000 2.252 258 I HA -0.263 3.904 4.170 -0.005 0.000 0.245 258 I C 2.760 178.900 176.117 0.040 0.000 1.102 258 I CA 1.084 62.404 61.300 0.033 0.000 1.385 258 I CB -0.358 37.662 38.000 0.033 0.000 1.064 258 I HN 0.153 nan 8.210 nan 0.000 0.414 259 R N 1.520 122.056 120.500 0.060 0.000 2.105 259 R HA -0.245 4.092 4.340 -0.005 0.000 0.239 259 R C 2.299 178.652 176.300 0.088 0.000 1.135 259 R CA 1.973 58.126 56.100 0.088 0.000 0.967 259 R CB -0.084 30.250 30.300 0.058 0.000 0.861 259 R HN 0.356 nan 8.270 nan 0.000 0.442 260 K N -0.270 120.172 120.400 0.070 0.000 2.137 260 K HA -0.121 4.196 4.320 -0.005 0.000 0.202 260 K C 1.846 178.496 176.600 0.083 0.000 1.052 260 K CA 1.491 57.821 56.287 0.072 0.000 0.961 260 K CB 0.043 32.578 32.500 0.059 0.000 0.741 260 K HN -0.047 nan 8.250 nan 0.000 0.452 261 E N 0.911 121.160 120.200 0.081 0.000 2.112 261 E HA 0.024 4.372 4.350 -0.005 0.000 0.190 261 E C 0.015 176.677 176.600 0.104 0.000 0.979 261 E CA 0.539 57.003 56.400 0.106 0.000 0.814 261 E CB 0.261 30.030 29.700 0.115 0.000 0.762 261 E HN 0.255 nan 8.360 nan 0.000 0.460 262 S N -1.913 113.812 115.700 0.040 0.000 2.638 262 S HA 0.318 4.785 4.470 -0.005 0.000 0.302 262 S C 0.243 174.855 174.600 0.020 0.000 1.096 262 S CA -0.318 57.858 58.200 -0.040 0.000 0.953 262 S CB 0.619 63.702 63.200 -0.195 0.000 1.107 262 S HN 0.455 nan 8.310 nan 0.000 0.503 263 H N 1.836 120.961 119.070 0.092 0.000 2.563 263 H HA 0.467 5.020 4.556 -0.005 0.000 0.264 263 H C 0.275 175.635 175.328 0.053 0.000 0.957 263 H CA -0.241 55.875 56.048 0.113 0.000 1.173 263 H CB -0.354 29.555 29.762 0.245 0.000 1.420 263 H HN 0.277 nan 8.280 nan 0.000 0.551 264 L N 3.336 124.410 121.223 -0.248 0.000 2.456 264 L HA 0.183 4.520 4.340 -0.005 0.000 0.272 264 L C -1.883 174.962 176.870 -0.043 0.000 1.189 264 L CA -2.015 52.745 54.840 -0.133 0.000 0.846 264 L CB 0.313 42.228 42.059 -0.240 0.000 1.111 264 L HN 0.187 nan 8.230 nan 0.000 0.475 265 P HA 0.127 nan 4.420 nan 0.000 0.271 265 P C -0.828 176.574 177.300 0.170 0.000 1.218 265 P CA -0.169 62.885 63.100 -0.077 0.000 0.780 265 P CB 1.437 33.031 31.700 -0.177 0.000 0.901 266 I N 3.311 124.169 120.570 0.479 0.000 2.468 266 I HA 0.312 4.480 4.170 -0.005 0.000 0.285 266 I C -1.143 175.083 176.117 0.181 0.000 1.039 266 I CA -1.123 60.321 61.300 0.239 0.000 1.074 266 I CB 0.816 38.916 38.000 0.167 0.000 1.228 266 I HN 0.177 nan 8.210 nan 0.000 0.436 267 L N 6.782 128.084 121.223 0.132 0.000 2.332 267 L HA 0.722 5.059 4.340 -0.005 0.000 0.269 267 L C -0.596 176.324 176.870 0.083 0.000 1.016 267 L CA -1.288 53.598 54.840 0.077 0.000 0.809 267 L CB 1.766 43.852 42.059 0.045 0.000 1.280 267 L HN 0.226 nan 8.230 nan 0.000 0.447 268 V N 0.045 119.999 119.914 0.066 0.000 2.581 268 V HA 0.253 4.370 4.120 -0.005 0.000 0.303 268 V C -0.852 175.289 176.094 0.080 0.000 1.041 268 V CA -0.430 61.916 62.300 0.078 0.000 0.907 268 V CB 1.996 33.873 31.823 0.090 0.000 0.994 268 V HN 0.687 nan 8.190 nan 0.000 0.442 269 D N 5.531 125.983 120.400 0.087 0.000 2.454 269 D HA 0.420 5.057 4.640 -0.005 0.000 0.225 269 D C -1.962 174.397 176.300 0.099 0.000 1.081 269 D CA -2.130 51.936 54.000 0.110 0.000 0.864 269 D CB 2.159 43.050 40.800 0.152 0.000 1.040 269 D HN 0.174 nan 8.370 nan 0.000 0.517 270 P HA 0.042 nan 4.420 nan 0.000 0.231 270 P C 0.913 178.237 177.300 0.039 0.000 1.168 270 P CA 0.361 63.501 63.100 0.066 0.000 0.779 270 P CB 0.535 32.282 31.700 0.078 0.000 0.844 271 S N -0.790 114.920 115.700 0.017 0.000 2.336 271 S HA -0.097 4.370 4.470 -0.005 0.000 0.216 271 S C 1.706 176.232 174.600 -0.124 0.000 1.032 271 S CA 1.077 59.227 58.200 -0.082 0.000 0.973 271 S CB -1.145 61.949 63.200 -0.178 0.000 0.888 271 S HN 0.317 nan 8.310 nan 0.000 0.455 272 H N 1.597 120.681 119.070 0.024 0.000 2.428 272 H HA 0.019 4.572 4.556 -0.004 0.000 0.296 272 H C 2.611 177.934 175.328 -0.008 0.000 1.062 272 H CA 1.436 57.488 56.048 0.006 0.000 1.350 272 H CB -0.076 29.692 29.762 0.010 0.000 1.403 272 H HN 0.438 nan 8.280 nan 0.000 0.533 273 S N -0.457 115.307 115.700 0.106 0.000 2.355 273 S HA -0.100 4.367 4.470 -0.005 0.000 0.222 273 S C 2.483 177.095 174.600 0.019 0.000 1.031 273 S CA 0.902 59.132 58.200 0.050 0.000 0.993 273 S CB -0.863 62.363 63.200 0.043 0.000 0.859 273 S HN 0.471 nan 8.310 nan 0.000 0.453 274 G N 1.000 109.809 108.800 0.015 0.000 2.403 274 G HA2 0.295 4.252 3.960 -0.005 0.000 0.216 274 G HA3 0.295 4.252 3.960 -0.005 0.000 0.216 274 G C 1.350 176.244 174.900 -0.011 0.000 1.154 274 G CA 0.480 45.580 45.100 0.000 0.000 0.784 274 G HN 1.514 nan 8.290 nan 0.000 0.538 275 G N -0.777 108.014 108.800 -0.015 0.000 2.186 275 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.266 275 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.266 275 G C 0.425 175.309 174.900 -0.026 0.000 0.982 275 G CA 0.720 45.806 45.100 -0.024 0.000 0.670 275 G HN 0.725 nan 8.290 nan 0.000 0.533 276 R N -1.166 119.321 120.500 -0.021 0.000 2.574 276 R HA 0.486 4.824 4.340 -0.005 0.000 0.288 276 R C 1.223 177.518 176.300 -0.008 0.000 1.004 276 R CA -0.699 55.392 56.100 -0.016 0.000 0.895 276 R CB 1.048 31.341 30.300 -0.012 0.000 1.191 276 R HN 0.126 nan 8.270 nan 0.000 0.444 277 R N 1.368 121.863 120.500 -0.007 0.000 2.117 277 R HA -0.174 4.163 4.340 -0.005 0.000 0.243 277 R C 0.673 176.983 176.300 0.017 0.000 1.143 277 R CA 2.403 58.507 56.100 0.006 0.000 0.968 277 R CB 0.118 30.420 30.300 0.004 0.000 0.863 277 R HN 0.637 nan 8.270 nan 0.000 0.444 278 D N -0.587 119.819 120.400 0.009 0.000 2.328 278 D HA -0.062 4.575 4.640 -0.005 0.000 0.226 278 D C 1.430 177.737 176.300 0.011 0.000 1.066 278 D CA 0.289 54.295 54.000 0.012 0.000 0.861 278 D CB 0.036 40.840 40.800 0.006 0.000 0.912 278 D HN 0.353 nan 8.370 nan 0.000 0.521 279 L N -0.164 121.065 121.223 0.011 0.000 2.590 279 L HA 0.113 4.450 4.340 -0.005 0.000 0.227 279 L C 2.109 178.991 176.870 0.021 0.000 1.099 279 L CA -0.051 54.796 54.840 0.011 0.000 0.872 279 L CB 0.385 42.447 42.059 0.005 0.000 1.088 279 L HN -0.115 nan 8.230 nan 0.000 0.479 280 V N 0.638 120.569 119.914 0.028 0.000 2.287 280 V HA -0.314 3.804 4.120 -0.005 0.000 0.248 280 V C 2.318 178.440 176.094 0.047 0.000 1.053 280 V CA 1.993 64.319 62.300 0.044 0.000 1.027 280 V CB -0.232 31.627 31.823 0.061 0.000 0.646 280 V HN 0.310 nan 8.190 nan 0.000 0.447 281 I N -0.131 120.462 120.570 0.037 0.000 2.163 281 I HA -0.129 4.038 4.170 -0.005 0.000 0.240 281 I C -0.066 176.060 176.117 0.016 0.000 1.081 281 I CA 1.590 62.904 61.300 0.024 0.000 1.353 281 I CB -1.579 36.429 38.000 0.013 0.000 1.054 281 I HN 0.351 nan 8.210 nan 0.000 0.407 282 P HA -0.169 nan 4.420 nan 0.000 0.215 282 P C 1.957 179.266 177.300 0.015 0.000 1.157 282 P CA 1.545 64.649 63.100 0.008 0.000 0.874 282 P CB -0.032 31.672 31.700 0.007 0.000 0.790 283 L N -1.312 119.926 121.223 0.024 0.000 2.131 283 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 283 L C 2.273 179.173 176.870 0.051 0.000 1.092 283 L CA 1.389 56.249 54.840 0.033 0.000 0.759 283 L CB -0.907 41.173 42.059 0.035 0.000 0.903 283 L HN 0.007 nan 8.230 nan 0.000 0.435 284 S N -0.529 115.206 115.700 0.059 0.000 2.406 284 S HA -0.071 4.396 4.470 -0.005 0.000 0.228 284 S C 2.034 176.666 174.600 0.053 0.000 1.020 284 S CA 0.782 59.037 58.200 0.092 0.000 0.965 284 S CB -0.085 63.174 63.200 0.098 0.000 0.798 284 S HN 0.371 nan 8.310 nan 0.000 0.488 285 R N 1.353 121.857 120.500 0.007 0.000 2.073 285 R HA -0.003 4.334 4.340 -0.005 0.000 0.234 285 R C 2.630 178.915 176.300 -0.025 0.000 1.134 285 R CA 1.275 57.355 56.100 -0.034 0.000 0.952 285 R CB -0.569 29.711 30.300 -0.033 0.000 0.850 285 R HN 0.397 nan 8.270 nan 0.000 0.433 286 A N 1.485 124.306 122.820 0.002 0.000 1.908 286 A HA -0.174 4.143 4.320 -0.005 0.000 0.218 286 A C 2.411 180.009 177.584 0.023 0.000 1.181 286 A CA 1.861 53.903 52.037 0.008 0.000 0.627 286 A CB -0.708 18.302 19.000 0.016 0.000 0.818 286 A HN 0.416 nan 8.150 nan 0.000 0.445 287 A N -0.384 122.471 122.820 0.059 0.000 1.883 287 A HA -0.136 4.181 4.320 -0.005 0.000 0.217 287 A C 2.207 179.866 177.584 0.125 0.000 1.186 287 A CA 1.627 53.729 52.037 0.109 0.000 0.624 287 A CB -0.569 18.534 19.000 0.173 0.000 0.822 287 A HN 0.630 nan 8.150 nan 0.000 0.444 288 I N -1.038 119.569 120.570 0.061 0.000 2.676 288 I HA -0.109 4.058 4.170 -0.005 0.000 0.259 288 I C 2.427 178.489 176.117 -0.092 0.000 1.194 288 I CA 1.004 62.242 61.300 -0.104 0.000 1.473 288 I CB -0.053 37.551 38.000 -0.659 0.000 1.096 288 I HN 0.328 nan 8.210 nan 0.000 0.443 289 A N 0.006 122.789 122.820 -0.061 0.000 1.975 289 A HA -0.066 4.251 4.320 -0.005 0.000 0.215 289 A C 2.095 179.664 177.584 -0.024 0.000 1.170 289 A CA 1.305 53.312 52.037 -0.050 0.000 0.656 289 A CB -0.639 18.335 19.000 -0.043 0.000 0.821 289 A HN 0.375 nan 8.150 nan 0.000 0.449 290 V N -3.418 116.492 119.914 -0.006 0.000 3.041 290 V HA 0.420 4.537 4.120 -0.005 0.000 0.260 290 V C 1.486 177.573 176.094 -0.011 0.000 1.105 290 V CA 0.851 63.150 62.300 -0.001 0.000 1.125 290 V CB -0.940 30.890 31.823 0.011 0.000 0.730 290 V HN 1.313 nan 8.190 nan 0.000 0.479 291 G N -0.366 108.426 108.800 -0.015 0.000 2.145 291 G HA2 0.117 4.075 3.960 -0.005 0.000 0.145 291 G HA3 0.117 4.075 3.960 -0.005 0.000 0.145 291 G C 0.190 175.014 174.900 -0.128 0.000 1.017 291 G CA -0.051 45.019 45.100 -0.049 0.000 0.682 291 G HN 1.253 nan 8.290 nan 0.000 0.504 292 A N 0.056 122.860 122.820 -0.026 0.000 2.466 292 A HA 0.545 4.862 4.320 -0.005 0.000 0.238 292 A C 1.036 178.601 177.584 -0.032 0.000 1.074 292 A CA 0.307 52.313 52.037 -0.051 0.000 0.774 292 A CB 0.103 19.160 19.000 0.096 0.000 1.015 292 A HN 0.484 nan 8.150 nan 0.000 0.498 293 H N 0.736 119.873 119.070 0.112 0.000 2.533 293 H HA 0.326 4.879 4.556 -0.005 0.000 0.271 293 H C 1.005 176.232 175.328 -0.169 0.000 1.000 293 H CA 0.985 57.077 56.048 0.072 0.000 1.149 293 H CB -0.116 29.682 29.762 0.059 0.000 1.375 293 H HN 0.989 nan 8.280 nan 0.000 0.582 294 G N 0.642 109.241 108.800 -0.335 0.000 2.356 294 G HA2 0.245 4.202 3.960 -0.005 0.000 0.300 294 G HA3 0.245 4.202 3.960 -0.005 0.000 0.300 294 G C -1.370 173.253 174.900 -0.463 0.000 1.331 294 G CA -0.540 43.997 45.100 -0.939 0.000 0.905 294 G HN 0.187 nan 8.290 nan 0.000 0.587 295 I N -2.005 118.330 120.570 -0.391 0.000 2.828 295 I HA 0.879 5.046 4.170 -0.005 0.000 0.302 295 I C -0.854 175.258 176.117 -0.008 0.000 1.101 295 I CA -1.451 59.806 61.300 -0.071 0.000 1.031 295 I CB 2.544 40.586 38.000 0.070 0.000 1.231 295 I HN 0.718 nan 8.210 nan 0.000 0.427 296 I N 4.875 125.478 120.570 0.055 0.000 2.389 296 I HA 0.637 4.804 4.170 -0.005 0.000 0.288 296 I C -1.461 174.724 176.117 0.114 0.000 0.999 296 I CA -0.646 60.704 61.300 0.083 0.000 1.129 296 I CB 1.517 39.567 38.000 0.083 0.000 1.288 296 I HN 0.457 nan 8.210 nan 0.000 0.444 297 V N 6.596 126.588 119.914 0.130 0.000 2.656 297 V HA 0.377 4.494 4.120 -0.005 0.000 0.307 297 V C -0.454 175.696 176.094 0.094 0.000 1.051 297 V CA -0.725 61.662 62.300 0.145 0.000 0.893 297 V CB 2.065 34.055 31.823 0.278 0.000 0.999 297 V HN 0.672 nan 8.190 nan 0.000 0.426 298 E N 2.704 122.937 120.200 0.055 0.000 2.194 298 E HA 0.522 4.869 4.350 -0.005 0.000 0.284 298 E C -1.159 175.473 176.600 0.053 0.000 1.035 298 E CA -0.220 56.198 56.400 0.030 0.000 0.836 298 E CB 1.764 31.443 29.700 -0.035 0.000 1.070 298 E HN 0.416 nan 8.360 nan 0.000 0.401 299 V N 3.863 123.795 119.914 0.030 0.000 2.656 299 V HA 0.304 4.421 4.120 -0.005 0.000 0.307 299 V C -0.496 175.679 176.094 0.135 0.000 1.051 299 V CA -0.828 61.500 62.300 0.046 0.000 0.893 299 V CB 1.832 33.547 31.823 -0.181 0.000 0.999 299 V HN 0.680 nan 8.190 nan 0.000 0.426 300 H N 5.268 124.372 119.070 0.057 0.000 2.865 300 H HA 0.384 4.937 4.556 -0.005 0.000 0.362 300 H C -2.470 172.757 175.328 -0.170 0.000 1.114 300 H CA -1.660 54.381 56.048 -0.011 0.000 1.208 300 H CB 3.425 33.157 29.762 -0.051 0.000 1.727 300 H HN 0.273 nan 8.280 nan 0.000 0.534 301 P HA -0.142 nan 4.420 nan 0.000 0.216 301 P C -0.642 176.382 177.300 -0.460 0.000 1.153 301 P CA 1.484 63.995 63.100 -0.983 0.000 0.858 301 P CB 0.302 31.531 31.700 -0.785 0.000 0.789 302 E N -3.091 117.139 120.200 0.051 0.000 2.642 302 E HA 0.258 4.605 4.350 -0.005 0.000 0.284 302 E C -2.650 173.959 176.600 0.016 0.000 1.039 302 E CA -2.121 54.290 56.400 0.019 0.000 0.777 302 E CB 1.157 30.819 29.700 -0.063 0.000 1.473 302 E HN -0.047 nan 8.360 nan 0.000 0.388 303 P HA -0.201 nan 4.420 nan 0.000 0.218 303 P C 0.828 177.994 177.300 -0.222 0.000 1.148 303 P CA 1.076 64.047 63.100 -0.213 0.000 0.822 303 P CB 0.280 31.928 31.700 -0.086 0.000 0.784 304 E N -0.339 119.777 120.200 -0.141 0.000 2.265 304 E HA -0.122 4.226 4.350 -0.005 0.000 0.196 304 E C 1.542 178.062 176.600 -0.133 0.000 0.996 304 E CA 1.212 57.542 56.400 -0.116 0.000 0.832 304 E CB -0.240 29.412 29.700 -0.080 0.000 0.756 304 E HN 0.250 nan 8.360 nan 0.000 0.491 305 K N 0.513 120.815 120.400 -0.162 0.000 2.618 305 K HA 0.539 4.856 4.320 -0.005 0.000 0.207 305 K C 0.016 176.485 176.600 -0.217 0.000 1.058 305 K CA 0.360 56.560 56.287 -0.144 0.000 1.086 305 K CB 0.637 33.086 32.500 -0.085 0.000 0.827 305 K HN 0.141 nan 8.250 nan 0.000 0.481 306 A N -0.356 122.238 122.820 -0.378 0.000 2.302 306 A HA 0.738 5.055 4.320 -0.005 0.000 0.285 306 A C 1.947 179.378 177.584 -0.255 0.000 1.105 306 A CA 0.173 51.905 52.037 -0.510 0.000 0.816 306 A CB 0.388 18.879 19.000 -0.847 0.000 1.067 306 A HN 1.178 nan 8.150 nan 0.000 0.489 307 L N 0.984 122.081 121.223 -0.210 0.000 2.005 307 L HA 0.170 4.507 4.340 -0.005 0.000 0.207 307 L C 1.267 178.086 176.870 -0.085 0.000 1.072 307 L CA 2.389 57.118 54.840 -0.186 0.000 0.744 307 L CB -1.652 40.179 42.059 -0.380 0.000 0.895 307 L HN 0.722 nan 8.230 nan 0.000 0.433 308 S N -1.161 114.512 115.700 -0.045 0.000 2.513 308 S HA 0.552 5.019 4.470 -0.005 0.000 0.299 308 S C -0.130 174.462 174.600 -0.013 0.000 1.087 308 S CA -0.122 58.091 58.200 0.022 0.000 1.012 308 S CB 1.437 64.710 63.200 0.120 0.000 1.044 308 S HN 0.582 nan 8.310 nan 0.000 0.485 309 D N 1.164 121.559 120.400 -0.008 0.000 2.792 309 D HA -0.154 4.483 4.640 -0.005 0.000 0.231 309 D C 1.255 177.514 176.300 -0.069 0.000 1.160 309 D CA 1.245 55.228 54.000 -0.029 0.000 0.697 309 D CB -1.316 39.474 40.800 -0.017 0.000 1.070 309 D HN 0.783 nan 8.370 nan 0.000 0.426 310 G N 0.546 109.284 108.800 -0.105 0.000 2.450 310 G HA2 -0.334 3.623 3.960 -0.005 0.000 0.220 310 G HA3 -0.334 3.623 3.960 -0.005 0.000 0.220 310 G C 1.393 176.236 174.900 -0.096 0.000 1.130 310 G CA 1.208 46.218 45.100 -0.149 0.000 0.760 310 G HN 0.470 nan 8.290 nan 0.000 0.557 311 K N 0.735 121.092 120.400 -0.072 0.000 2.152 311 K HA -0.159 4.158 4.320 -0.005 0.000 0.206 311 K C 2.273 178.846 176.600 -0.044 0.000 1.048 311 K CA 1.708 57.963 56.287 -0.053 0.000 0.933 311 K CB -0.097 32.377 32.500 -0.043 0.000 0.721 311 K HN 0.608 nan 8.250 nan 0.000 0.447 312 Q N -0.328 119.440 119.800 -0.053 0.000 2.171 312 Q HA 0.187 4.524 4.340 -0.005 0.000 0.218 312 Q C -0.632 175.342 176.000 -0.042 0.000 0.822 312 Q CA -0.359 55.412 55.803 -0.052 0.000 0.987 312 Q CB 0.914 29.602 28.738 -0.083 0.000 1.144 312 Q HN -0.063 nan 8.270 nan 0.000 0.494 313 S N 1.289 116.971 115.700 -0.030 0.000 2.586 313 S HA 0.458 4.925 4.470 -0.005 0.000 0.274 313 S C -0.066 174.564 174.600 0.051 0.000 1.281 313 S CA -0.644 57.564 58.200 0.012 0.000 1.035 313 S CB 0.963 64.175 63.200 0.021 0.000 0.962 313 S HN 0.308 nan 8.310 nan 0.000 0.512 314 L N 3.077 124.365 121.223 0.108 0.000 2.375 314 L HA 0.347 4.684 4.340 -0.005 0.000 0.271 314 L C 0.533 177.501 176.870 0.164 0.000 1.107 314 L CA -0.928 54.003 54.840 0.152 0.000 0.806 314 L CB 0.553 42.764 42.059 0.254 0.000 1.146 314 L HN 0.670 nan 8.230 nan 0.000 0.447 315 D N 0.920 121.400 120.400 0.132 0.000 2.398 315 D HA 0.005 4.642 4.640 -0.005 0.000 0.247 315 D C 0.970 177.423 176.300 0.254 0.000 1.227 315 D CA -0.345 53.714 54.000 0.097 0.000 0.980 315 D CB 0.582 41.384 40.800 0.003 0.000 1.106 315 D HN 0.185 nan 8.370 nan 0.000 0.493 316 F N -0.268 119.597 119.950 -0.141 0.000 2.095 316 F HA -0.111 4.413 4.527 -0.005 0.000 0.298 316 F C 2.447 178.257 175.800 0.016 0.000 1.104 316 F CA 1.243 59.049 58.000 -0.324 0.000 1.232 316 F CB -1.020 37.400 39.000 -0.966 0.000 0.987 316 F HN 0.563 nan 8.300 nan 0.000 0.475 317 E N 0.122 120.435 120.200 0.188 0.000 2.058 317 E HA -0.199 4.148 4.350 -0.005 0.000 0.194 317 E C 2.332 179.047 176.600 0.192 0.000 0.997 317 E CA 0.959 57.460 56.400 0.167 0.000 0.801 317 E CB -0.073 29.678 29.700 0.085 0.000 0.746 317 E HN 0.167 nan 8.360 nan 0.000 0.450 318 L N 0.222 121.555 121.223 0.184 0.000 2.083 318 L HA -0.158 4.179 4.340 -0.005 0.000 0.209 318 L C 2.403 179.399 176.870 0.210 0.000 1.083 318 L CA 1.407 56.344 54.840 0.162 0.000 0.752 318 L CB -1.022 41.121 42.059 0.139 0.000 0.899 318 L HN 0.282 nan 8.230 nan 0.000 0.433 319 F N 1.428 121.483 119.950 0.175 0.000 2.186 319 F HA -0.248 4.276 4.527 -0.005 0.000 0.299 319 F C 2.555 178.444 175.800 0.148 0.000 1.090 319 F CA 1.622 59.729 58.000 0.178 0.000 1.307 319 F CB -0.037 39.119 39.000 0.260 0.000 1.019 319 F HN -0.049 nan 8.300 nan 0.000 0.489 320 K N 0.985 121.578 120.400 0.322 0.000 2.063 320 K HA -0.272 4.045 4.320 -0.005 0.000 0.208 320 K C 2.094 178.693 176.600 -0.002 0.000 1.048 320 K CA 2.141 58.523 56.287 0.159 0.000 0.928 320 K CB -0.555 32.104 32.500 0.265 0.000 0.713 320 K HN 0.490 nan 8.250 nan 0.000 0.442 321 E N -0.344 119.869 120.200 0.022 0.000 2.107 321 E HA -0.163 4.184 4.350 -0.005 0.000 0.191 321 E C 1.926 178.480 176.600 -0.076 0.000 0.982 321 E CA 0.907 57.298 56.400 -0.015 0.000 0.809 321 E CB -0.138 29.572 29.700 0.016 0.000 0.756 321 E HN 0.297 nan 8.360 nan 0.000 0.459 322 L N 0.645 121.792 121.223 -0.128 0.000 2.042 322 L HA -0.163 4.174 4.340 -0.005 0.000 0.210 322 L C 2.195 178.923 176.870 -0.237 0.000 1.076 322 L CA 1.504 56.234 54.840 -0.184 0.000 0.749 322 L CB -0.503 41.403 42.059 -0.254 0.000 0.893 322 L HN 0.049 nan 8.230 nan 0.000 0.432 323 V N -0.510 119.191 119.914 -0.355 0.000 2.427 323 V HA -0.269 3.848 4.120 -0.005 0.000 0.248 323 V C 2.540 178.547 176.094 -0.145 0.000 1.051 323 V CA 1.817 63.952 62.300 -0.275 0.000 1.048 323 V CB -0.658 30.966 31.823 -0.331 0.000 0.666 323 V HN 0.560 nan 8.190 nan 0.000 0.456 324 Q N -0.249 119.480 119.800 -0.118 0.000 2.124 324 Q HA -0.222 4.115 4.340 -0.005 0.000 0.202 324 Q C 2.256 178.213 176.000 -0.072 0.000 0.977 324 Q CA 1.715 57.473 55.803 -0.074 0.000 0.850 324 Q CB -0.134 28.574 28.738 -0.051 0.000 0.901 324 Q HN 0.694 nan 8.270 nan 0.000 0.429 325 E N -0.192 119.961 120.200 -0.079 0.000 2.107 325 E HA -0.108 4.239 4.350 -0.005 0.000 0.191 325 E C 2.012 178.550 176.600 -0.104 0.000 0.982 325 E CA 0.587 56.940 56.400 -0.077 0.000 0.809 325 E CB 0.105 29.765 29.700 -0.066 0.000 0.756 325 E HN 0.298 nan 8.360 nan 0.000 0.459 326 M N 0.933 120.462 119.600 -0.118 0.000 2.086 326 M HA -0.152 4.325 4.480 -0.005 0.000 0.261 326 M C 1.985 178.186 176.300 -0.164 0.000 1.067 326 M CA 1.586 56.783 55.300 -0.171 0.000 1.116 326 M CB -0.737 31.807 32.600 -0.094 0.000 1.348 326 M HN -0.017 nan 8.290 nan 0.000 0.407 327 K N -0.106 120.237 120.400 -0.095 0.000 2.057 327 K HA -0.170 4.147 4.320 -0.005 0.000 0.207 327 K C 2.143 178.701 176.600 -0.071 0.000 1.049 327 K CA 1.121 57.369 56.287 -0.064 0.000 0.931 327 K CB -0.187 32.289 32.500 -0.040 0.000 0.714 327 K HN 0.280 nan 8.250 nan 0.000 0.440 328 K N 1.146 121.502 120.400 -0.073 0.000 2.057 328 K HA -0.090 4.227 4.320 -0.005 0.000 0.207 328 K C 2.015 178.569 176.600 -0.076 0.000 1.049 328 K CA 0.978 57.228 56.287 -0.063 0.000 0.931 328 K CB 0.034 32.501 32.500 -0.055 0.000 0.714 328 K HN 0.074 nan 8.250 nan 0.000 0.440 329 L N 0.097 121.256 121.223 -0.107 0.000 2.313 329 L HA -0.043 4.295 4.340 -0.005 0.000 0.214 329 L C 2.342 179.128 176.870 -0.140 0.000 1.119 329 L CA 0.649 55.415 54.840 -0.124 0.000 0.809 329 L CB -0.197 41.769 42.059 -0.156 0.000 0.933 329 L HN 0.221 nan 8.230 nan 0.000 0.449 330 A N -0.380 122.348 122.820 -0.153 0.000 1.969 330 A HA -0.189 4.128 4.320 -0.005 0.000 0.218 330 A C 1.875 179.416 177.584 -0.071 0.000 1.169 330 A CA 1.532 53.491 52.037 -0.131 0.000 0.635 330 A CB -0.305 18.631 19.000 -0.107 0.000 0.810 330 A HN 0.314 nan 8.150 nan 0.000 0.445 331 D N 0.344 120.709 120.400 -0.058 0.000 2.078 331 D HA -0.080 4.557 4.640 -0.005 0.000 0.193 331 D C 2.316 178.592 176.300 -0.040 0.000 0.990 331 D CA 1.670 55.647 54.000 -0.039 0.000 0.827 331 D CB -0.514 40.267 40.800 -0.032 0.000 0.975 331 D HN 0.386 nan 8.370 nan 0.000 0.451 332 A N 0.728 123.520 122.820 -0.047 0.000 1.940 332 A HA -0.129 4.188 4.320 -0.005 0.000 0.219 332 A C 2.365 179.924 177.584 -0.042 0.000 1.176 332 A CA 1.043 53.055 52.037 -0.042 0.000 0.631 332 A CB -0.727 18.247 19.000 -0.044 0.000 0.814 332 A HN 0.227 nan 8.150 nan 0.000 0.446 333 L N -1.469 119.721 121.223 -0.055 0.000 2.492 333 L HA 0.180 4.517 4.340 -0.005 0.000 0.223 333 L C 1.613 178.459 176.870 -0.039 0.000 1.132 333 L CA 0.507 55.317 54.840 -0.051 0.000 0.850 333 L CB -0.280 41.735 42.059 -0.072 0.000 0.966 333 L HN 0.578 nan 8.230 nan 0.000 0.454 334 G N 1.111 109.889 108.800 -0.038 0.000 2.182 334 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.248 334 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.248 334 G C 0.090 174.971 174.900 -0.032 0.000 1.042 334 G CA 0.238 45.320 45.100 -0.031 0.000 0.775 334 G HN 0.257 nan 8.290 nan 0.000 0.501 335 V N -3.818 116.080 119.914 -0.027 0.000 2.881 335 V HA 0.899 5.017 4.120 -0.005 0.000 0.316 335 V C 0.167 176.274 176.094 0.021 0.000 1.070 335 V CA -1.862 60.434 62.300 -0.008 0.000 0.976 335 V CB 2.234 34.076 31.823 0.032 0.000 1.038 335 V HN 0.203 nan 8.190 nan 0.000 0.446 336 K N 2.215 122.645 120.400 0.050 0.000 2.213 336 K HA 0.542 4.859 4.320 -0.005 0.000 0.270 336 K C -1.100 175.660 176.600 0.267 0.000 1.002 336 K CA -0.460 55.907 56.287 0.134 0.000 0.868 336 K CB 1.622 34.206 32.500 0.140 0.000 1.093 336 K HN 0.718 nan 8.250 nan 0.000 0.454 337 V N 5.556 125.599 119.914 0.215 0.000 2.498 337 V HA 0.196 4.313 4.120 -0.005 0.000 0.279 337 V C 0.204 176.420 176.094 0.203 0.000 1.048 337 V CA -0.448 62.004 62.300 0.254 0.000 0.967 337 V CB 0.870 32.806 31.823 0.187 0.000 0.988 337 V HN 0.947 nan 8.190 nan 0.000 0.473 338 N N 0.000 118.810 118.700 0.184 0.000 1.763 338 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 338 N CA 0.000 53.107 53.050 0.095 0.000 0.885 338 N CB 0.000 38.504 38.487 0.029 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667