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 2btu_1_B DATA FIRST_RESID 12 DATA SEQUENCE IEAGYEAVSR MKKHVQTTMR KEVLGGLGGF GGMFDLXXXX XEEPVLVSGT DATA SEQUENCE DGXGTKLMLA FMADKHDTIG IDAVAMCVND IVVQGAEPLF FLDYIACGKA DATA SEQUENCE EPSKIENIVK GISEGCRQAG CALIGGETAE MPGMYXTEEY DLAGFTVGIV DATA SEQUENCE DKKKIVTGEK IEAGHVLIGL ASSGIHSNGY SLVRKVLLED GXXXXXXXXX DATA SEQUENCE XXXXPLGEEL LKPTKIYVKP ILELLKNHEV YGMAHITGGG FIENIPRMLP DATA SEQUENCE EGIGAEIELG SWKIQPIFSL LQEVGKLEEK EMFNIFNMGI GMVVAVKEED DATA SEQUENCE AKDIVRLLEE QGETARIIGR TVQGAGV 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.112 176.117 -0.008 0.000 1.063 12 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 12 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 13 E N 4.519 124.715 120.200 -0.006 0.000 2.347 13 E HA 0.036 4.385 4.350 -0.002 0.000 0.196 13 E C 1.806 178.402 176.600 -0.007 0.000 1.008 13 E CA 1.088 57.485 56.400 -0.005 0.000 0.852 13 E CB -0.028 29.671 29.700 -0.003 0.000 0.783 13 E HN 0.641 nan 8.360 nan 0.000 0.505 14 A N 1.457 124.272 122.820 -0.008 0.000 1.840 14 A HA 0.069 4.388 4.320 -0.002 0.000 0.214 14 A C 2.525 180.102 177.584 -0.012 0.000 1.198 14 A CA 1.316 53.347 52.037 -0.009 0.000 0.608 14 A CB -1.378 17.617 19.000 -0.009 0.000 0.839 14 A HN 0.354 nan 8.150 nan 0.000 0.443 15 G N -2.050 106.742 108.800 -0.013 0.000 2.475 15 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.220 15 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.220 15 G C 1.477 176.366 174.900 -0.018 0.000 1.125 15 G CA 1.506 46.597 45.100 -0.016 0.000 0.755 15 G HN 0.497 nan 8.290 nan 0.000 0.565 16 Y N -0.137 120.153 120.300 -0.015 0.000 2.395 16 Y HA 0.163 4.712 4.550 -0.002 0.000 0.293 16 Y C 3.258 179.149 175.900 -0.016 0.000 1.123 16 Y CA 0.778 58.868 58.100 -0.016 0.000 1.227 16 Y CB -1.048 37.406 38.460 -0.011 0.000 1.012 16 Y HN 0.647 nan 8.280 nan 0.000 0.552 17 E N 0.665 120.856 120.200 -0.014 0.000 2.005 17 E HA -0.237 4.112 4.350 -0.002 0.000 0.198 17 E C 2.256 178.843 176.600 -0.022 0.000 1.010 17 E CA 1.550 57.941 56.400 -0.015 0.000 0.825 17 E CB -1.298 28.394 29.700 -0.012 0.000 0.769 17 E HN 0.604 nan 8.360 nan 0.000 0.456 18 A N 0.150 122.956 122.820 -0.023 0.000 2.178 18 A HA 0.297 4.616 4.320 -0.002 0.000 0.218 18 A C 2.567 180.129 177.584 -0.036 0.000 1.157 18 A CA 2.147 54.166 52.037 -0.029 0.000 0.689 18 A CB -0.838 18.147 19.000 -0.026 0.000 0.787 18 A HN 1.183 nan 8.150 nan 0.000 0.465 19 V N -1.754 118.141 119.914 -0.033 0.000 2.725 19 V HA 0.172 4.291 4.120 -0.002 0.000 0.247 19 V C 2.662 178.729 176.094 -0.046 0.000 1.058 19 V CA 2.382 64.659 62.300 -0.037 0.000 1.080 19 V CB -1.038 nan 31.823 nan 0.000 0.713 19 V HN 0.541 nan 8.190 nan 0.000 0.465 20 S N 0.657 116.332 115.700 -0.041 0.000 2.348 20 S HA -0.152 4.317 4.470 -0.002 0.000 0.219 20 S C 2.348 176.912 174.600 -0.061 0.000 1.033 20 S CA 1.533 59.705 58.200 -0.046 0.000 0.974 20 S CB -0.316 nan 63.200 nan 0.000 0.868 20 S HN 0.487 nan 8.310 nan 0.000 0.459 21 R N 0.037 120.506 120.500 -0.053 0.000 2.139 21 R HA -0.062 4.277 4.340 -0.002 0.000 0.243 21 R C 2.798 179.041 176.300 -0.095 0.000 1.145 21 R CA 1.817 57.880 56.100 -0.063 0.000 0.976 21 R CB -2.190 28.079 30.300 -0.052 0.000 0.866 21 R HN 0.829 nan 8.270 nan 0.000 0.449 22 M N 1.594 121.135 119.600 -0.098 0.000 2.192 22 M HA -0.046 4.433 4.480 -0.002 0.000 0.259 22 M C 1.683 177.868 176.300 -0.191 0.000 1.071 22 M CA 2.028 57.246 55.300 -0.137 0.000 1.082 22 M CB -1.224 nan 32.600 nan 0.000 1.373 22 M HN 0.367 nan 8.290 nan 0.000 0.408 23 K N 1.836 122.157 120.400 -0.131 0.000 2.307 23 K HA 0.385 4.704 4.320 -0.002 0.000 0.240 23 K C 0.912 177.439 176.600 -0.121 0.000 1.214 23 K CA 0.387 56.598 56.287 -0.126 0.000 1.149 23 K CB -0.472 31.903 32.500 -0.208 0.000 1.668 23 K HN 0.610 nan 8.250 nan 0.000 0.314 24 K N 0.827 121.138 120.400 -0.149 0.000 2.373 24 K HA 0.085 4.404 4.320 -0.002 0.000 0.202 24 K C 0.964 177.518 176.600 -0.076 0.000 1.025 24 K CA 0.226 56.447 56.287 -0.110 0.000 1.115 24 K CB -0.430 nan 32.500 nan 0.000 0.858 24 K HN 0.508 nan 8.250 nan 0.000 0.525 25 H N -0.996 118.040 119.070 -0.057 0.000 2.343 25 H HA 0.015 4.570 4.556 -0.002 0.000 0.303 25 H C 2.091 177.395 175.328 -0.040 0.000 1.068 25 H CA 1.118 57.135 56.048 -0.050 0.000 1.359 25 H CB 0.544 30.265 29.762 -0.067 0.000 1.402 25 H HN 0.136 nan 8.280 nan 0.000 0.515 26 V N 0.348 120.306 119.914 0.072 0.000 2.343 26 V HA -0.295 3.824 4.120 -0.002 0.000 0.247 26 V C 2.378 178.520 176.094 0.081 0.000 1.051 26 V CA 1.949 64.279 62.300 0.049 0.000 1.036 26 V CB -0.422 31.377 31.823 -0.040 0.000 0.654 26 V HN 0.369 nan 8.190 nan 0.000 0.451 27 Q N -0.849 118.985 119.800 0.057 0.000 2.291 27 Q HA -0.196 4.143 4.340 -0.002 0.000 0.206 27 Q C 2.275 178.310 176.000 0.058 0.000 0.976 27 Q CA 1.733 57.571 55.803 0.058 0.000 0.875 27 Q CB -0.945 27.813 28.738 0.033 0.000 0.927 27 Q HN 0.953 nan 8.270 nan 0.000 0.450 28 T N -1.249 113.341 114.554 0.061 0.000 3.113 28 T HA -0.085 4.264 4.350 -0.002 0.000 0.263 28 T C 1.611 176.344 174.700 0.054 0.000 1.143 28 T CA 1.672 63.805 62.100 0.056 0.000 1.090 28 T CB -0.504 68.405 68.868 0.069 0.000 0.922 28 T HN 0.603 nan 8.240 nan 0.000 0.521 29 T N -2.644 111.952 114.554 0.070 0.000 3.001 29 T HA 0.483 4.832 4.350 -0.002 0.000 0.251 29 T C 0.776 175.539 174.700 0.106 0.000 1.040 29 T CA -0.343 61.805 62.100 0.080 0.000 0.985 29 T CB -0.233 68.694 68.868 0.099 0.000 1.011 29 T HN 0.147 nan 8.240 nan 0.000 0.509 30 M N 2.323 121.984 119.600 0.102 0.000 2.250 30 M HA 0.395 4.874 4.480 -0.002 0.000 0.325 30 M C 0.272 176.637 176.300 0.109 0.000 1.084 30 M CA 0.193 55.562 55.300 0.116 0.000 1.161 30 M CB 0.333 32.988 32.600 0.092 0.000 1.481 30 M HN 0.198 nan 8.290 nan 0.000 0.449 31 R N 1.266 121.846 120.500 0.134 0.000 2.919 31 R HA 0.394 4.733 4.340 -0.002 0.000 0.260 31 R C 0.926 177.262 176.300 0.060 0.000 1.067 31 R CA -0.940 55.233 56.100 0.121 0.000 1.003 31 R CB 0.998 31.424 30.300 0.211 0.000 1.192 31 R HN 0.660 nan 8.270 nan 0.000 0.488 32 K N 0.524 120.938 120.400 0.023 0.000 2.057 32 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 32 K C 0.975 177.514 176.600 -0.102 0.000 1.049 32 K CA 1.598 57.869 56.287 -0.027 0.000 0.931 32 K CB -0.031 32.453 32.500 -0.027 0.000 0.714 32 K HN 0.430 nan 8.250 nan 0.000 0.440 33 E N 1.288 121.362 120.200 -0.210 0.000 2.331 33 E HA -0.061 4.288 4.350 -0.002 0.000 0.199 33 E C -0.097 176.213 176.600 -0.483 0.000 1.008 33 E CA 0.519 56.607 56.400 -0.520 0.000 0.843 33 E CB 0.026 29.027 29.700 -1.165 0.000 0.761 33 E HN 0.054 nan 8.360 nan 0.000 0.507 34 V N 2.280 122.067 119.914 -0.212 0.000 2.421 34 V HA -0.028 4.091 4.120 -0.002 0.000 0.271 34 V C 0.502 176.556 176.094 -0.067 0.000 1.031 34 V CA 0.223 62.481 62.300 -0.070 0.000 1.032 34 V CB 0.377 32.238 31.823 0.063 0.000 1.009 34 V HN 0.229 nan 8.190 nan 0.000 0.477 35 L N 5.741 126.917 121.223 -0.078 0.000 2.533 35 L HA 0.240 4.579 4.340 -0.002 0.000 0.239 35 L C 1.548 178.401 176.870 -0.029 0.000 1.376 35 L CA -0.192 54.614 54.840 -0.057 0.000 1.240 35 L CB -0.700 41.321 42.059 -0.065 0.000 1.487 35 L HN 0.840 nan 8.230 nan 0.000 0.419 36 G N 0.787 109.581 108.800 -0.010 0.000 2.707 36 G HA2 -0.012 3.947 3.960 -0.002 0.000 0.275 36 G HA3 -0.012 3.947 3.960 -0.002 0.000 0.275 36 G C 0.889 175.798 174.900 0.015 0.000 0.494 36 G CA 0.391 45.500 45.100 0.015 0.000 1.110 36 G HN 0.623 nan 8.290 nan 0.000 0.236 37 G N 1.792 110.610 108.800 0.030 0.000 2.722 37 G HA2 0.502 4.461 3.960 -0.002 0.000 0.201 37 G HA3 0.502 4.461 3.960 -0.002 0.000 0.201 37 G C 1.778 176.713 174.900 0.057 0.000 1.926 37 G CA 1.180 46.300 45.100 0.032 0.000 0.872 37 G HN 1.323 nan 8.290 nan 0.000 0.581 38 L N 0.163 121.447 121.223 0.101 0.000 1.829 38 L HA 0.481 4.820 4.340 -0.002 0.000 0.232 38 L C 2.871 179.790 176.870 0.082 0.000 1.087 38 L CA 2.373 57.276 54.840 0.106 0.000 0.988 38 L CB -1.677 40.486 42.059 0.174 0.000 0.943 38 L HN 0.572 nan 8.230 nan 0.000 0.499 39 G N -2.390 106.465 108.800 0.092 0.000 2.712 39 G HA2 0.408 4.367 3.960 -0.002 0.000 0.212 39 G HA3 0.408 4.367 3.960 -0.002 0.000 0.212 39 G C 1.112 176.061 174.900 0.082 0.000 1.142 39 G CA 1.217 46.352 45.100 0.059 0.000 0.789 39 G HN 2.090 nan 8.290 nan 0.000 0.535 40 G N -1.178 107.697 108.800 0.126 0.000 3.578 40 G HA2 -0.073 3.886 3.960 -0.002 0.000 0.220 40 G HA3 -0.073 3.886 3.960 -0.002 0.000 0.220 40 G C 0.107 175.133 174.900 0.210 0.000 0.933 40 G CA -0.712 44.471 45.100 0.138 0.000 0.847 40 G HN 0.209 nan 8.290 nan 0.000 0.612 41 F N 1.880 121.851 119.950 0.036 0.000 2.607 41 F HA 0.339 4.865 4.527 -0.001 0.000 0.374 41 F C 1.739 177.548 175.800 0.015 0.000 1.104 41 F CA 2.001 60.022 58.000 0.035 0.000 1.296 41 F CB 0.936 39.958 39.000 0.036 0.000 1.085 41 F HN 0.649 nan 8.300 nan 0.000 0.584 42 G N 3.116 111.801 108.800 -0.191 0.000 2.199 42 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.254 42 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.254 42 G C 0.536 175.373 174.900 -0.104 0.000 0.982 42 G CA -0.040 44.960 45.100 -0.166 0.000 0.632 42 G HN 1.181 nan 8.290 nan 0.000 0.529 43 G N -0.485 108.279 108.800 -0.059 0.000 2.611 43 G HA2 0.611 4.570 3.960 -0.002 0.000 0.273 43 G HA3 0.611 4.570 3.960 -0.002 0.000 0.273 43 G C 0.316 175.159 174.900 -0.096 0.000 1.305 43 G CA 0.014 45.084 45.100 -0.051 0.000 1.010 43 G HN 0.558 nan 8.290 nan 0.000 0.509 44 M N -0.988 118.564 119.600 -0.079 0.000 2.762 44 M HA 0.475 4.954 4.480 -0.002 0.000 0.306 44 M C -1.281 174.992 176.300 -0.046 0.000 1.223 44 M CA -0.514 54.728 55.300 -0.097 0.000 0.896 44 M CB 2.528 35.085 32.600 -0.071 0.000 1.684 44 M HN 0.330 nan 8.290 nan 0.000 0.491 45 F N 1.281 121.107 119.950 -0.207 0.000 2.375 45 F HA 0.303 4.829 4.527 -0.002 0.000 0.361 45 F C -0.216 175.567 175.800 -0.028 0.000 1.117 45 F CA -0.704 57.233 58.000 -0.106 0.000 1.037 45 F CB 0.599 39.540 39.000 -0.099 0.000 1.192 45 F HN 0.472 nan 8.300 nan 0.000 0.452 46 D N 5.773 125.964 120.400 -0.349 0.000 2.425 46 D HA 0.257 4.896 4.640 -0.002 0.000 0.247 46 D C -0.449 175.770 176.300 -0.135 0.000 1.147 46 D CA 0.618 54.484 54.000 -0.223 0.000 0.879 46 D CB 0.641 41.281 40.800 -0.267 0.000 1.179 46 D HN 0.482 nan 8.370 nan 0.000 0.456 54 E N 2.572 122.784 120.200 0.020 0.000 2.028 54 E HA 0.328 4.677 4.350 -0.002 0.000 0.275 54 E C -2.540 174.072 176.600 0.020 0.000 1.171 54 E CA -1.790 54.620 56.400 0.018 0.000 1.186 54 E CB 0.658 30.366 29.700 0.013 0.000 1.256 54 E HN 0.165 nan 8.360 nan 0.000 0.474 55 P HA 0.111 nan 4.420 nan 0.000 0.282 55 P C -0.735 176.580 177.300 0.025 0.000 1.262 55 P CA -0.251 62.868 63.100 0.031 0.000 0.773 55 P CB 1.274 33.000 31.700 0.043 0.000 0.879 56 V N 5.397 125.323 119.914 0.020 0.000 2.540 56 V HA 0.337 4.456 4.120 -0.002 0.000 0.302 56 V C -0.010 176.088 176.094 0.006 0.000 1.035 56 V CA -0.728 61.579 62.300 0.012 0.000 0.873 56 V CB 1.750 33.577 31.823 0.006 0.000 0.992 56 V HN 0.383 nan 8.190 nan 0.000 0.428 57 L N 5.470 126.695 121.223 0.003 0.000 2.307 57 L HA 0.644 4.983 4.340 -0.002 0.000 0.282 57 L C -0.696 176.160 176.870 -0.024 0.000 1.051 57 L CA -0.748 54.085 54.840 -0.013 0.000 0.804 57 L CB 1.810 43.868 42.059 -0.003 0.000 1.197 57 L HN 0.335 nan 8.230 nan 0.000 0.431 58 V N 1.866 121.753 119.914 -0.046 0.000 2.409 58 V HA 0.435 4.554 4.120 -0.002 0.000 0.291 58 V C -0.073 175.978 176.094 -0.072 0.000 1.020 58 V CA -0.361 61.910 62.300 -0.048 0.000 0.848 58 V CB 1.463 33.260 31.823 -0.044 0.000 0.990 58 V HN 0.804 nan 8.190 nan 0.000 0.430 59 S N 2.795 118.464 115.700 -0.051 0.000 2.600 59 S HA 0.970 5.439 4.470 -0.002 0.000 0.300 59 S C -0.142 174.439 174.600 -0.032 0.000 1.087 59 S CA 0.107 58.273 58.200 -0.057 0.000 0.965 59 S CB 1.981 65.160 63.200 -0.035 0.000 1.089 59 S HN 1.241 nan 8.310 nan 0.000 0.496 60 G N 0.442 109.226 108.800 -0.027 0.000 2.698 60 G HA2 0.601 4.560 3.960 -0.002 0.000 0.293 60 G HA3 0.601 4.560 3.960 -0.002 0.000 0.293 60 G C -1.386 173.497 174.900 -0.028 0.000 1.437 60 G CA -0.366 44.725 45.100 -0.016 0.000 0.852 60 G HN 0.741 nan 8.290 nan 0.000 0.499 61 T N -0.196 114.316 114.554 -0.069 0.000 2.923 61 T HA 0.636 4.985 4.350 -0.002 0.000 0.311 61 T C -2.223 172.367 174.700 -0.185 0.000 1.183 61 T CA -0.526 61.437 62.100 -0.227 0.000 1.020 61 T CB 2.169 70.862 68.868 -0.291 0.000 1.165 61 T HN 0.421 nan 8.240 nan 0.000 0.482 62 D N 1.479 121.737 120.400 -0.236 0.000 2.613 62 D HA 0.433 5.072 4.640 -0.002 0.000 0.230 62 D C 0.167 176.398 176.300 -0.116 0.000 1.365 62 D CA -0.179 53.751 54.000 -0.116 0.000 0.976 62 D CB 1.671 42.457 40.800 -0.022 0.000 1.415 62 D HN 0.762 nan 8.370 nan 0.000 0.589 66 T N -0.719 113.795 114.554 -0.068 0.000 3.085 66 T HA 0.045 4.394 4.350 -0.002 0.000 0.263 66 T C 1.844 176.452 174.700 -0.153 0.000 1.127 66 T CA 1.534 63.593 62.100 -0.067 0.000 1.103 66 T CB 0.069 68.947 68.868 0.016 0.000 0.921 66 T HN 0.525 nan 8.240 nan 0.000 0.510 67 K N 0.998 121.228 120.400 -0.283 0.000 2.360 67 K HA 0.063 4.382 4.320 -0.002 0.000 0.201 67 K C 1.986 178.322 176.600 -0.441 0.000 1.046 67 K CA 0.524 56.466 56.287 -0.576 0.000 0.945 67 K CB -0.381 31.587 32.500 -0.888 0.000 0.750 67 K HN 0.354 nan 8.250 nan 0.000 0.464 68 L N 0.465 121.434 121.223 -0.424 0.000 2.131 68 L HA -0.175 4.165 4.340 -0.002 0.000 0.210 68 L C 2.322 178.630 176.870 -0.938 0.000 1.092 68 L CA 1.108 55.563 54.840 -0.641 0.000 0.759 68 L CB -0.213 41.424 42.059 -0.704 0.000 0.903 68 L HN 0.388 nan 8.230 nan 0.000 0.435 69 M N -0.497 118.704 119.600 -0.664 0.000 2.108 69 M HA -0.300 4.179 4.480 -0.002 0.000 0.257 69 M C 2.524 178.648 176.300 -0.293 0.000 1.071 69 M CA 2.424 57.447 55.300 -0.461 0.000 1.093 69 M CB -0.637 31.866 32.600 -0.162 0.000 1.345 69 M HN 0.348 nan 8.290 nan 0.000 0.403 70 L N -1.132 119.957 121.223 -0.223 0.000 2.046 70 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 70 L C 2.592 179.385 176.870 -0.128 0.000 1.077 70 L CA 2.404 57.176 54.840 -0.114 0.000 0.747 70 L CB -2.352 39.669 42.059 -0.063 0.000 0.896 70 L HN 0.492 nan 8.230 nan 0.000 0.432 71 A N -1.113 121.575 122.820 -0.219 0.000 1.902 71 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 71 A C 2.307 179.924 177.584 0.054 0.000 1.181 71 A CA 1.475 53.420 52.037 -0.152 0.000 0.623 71 A CB -0.842 18.109 19.000 -0.081 0.000 0.818 71 A HN 0.703 nan 8.150 nan 0.000 0.443 72 F N -0.608 119.358 119.950 0.026 0.000 2.069 72 F HA -0.282 4.244 4.527 -0.002 0.000 0.298 72 F C 2.717 178.554 175.800 0.062 0.000 1.113 72 F CA 1.307 59.367 58.000 0.100 0.000 1.214 72 F CB -0.467 38.556 39.000 0.038 0.000 0.978 72 F HN 0.164 nan 8.300 nan 0.000 0.474 73 M N 0.453 120.176 119.600 0.204 0.000 2.084 73 M HA -0.213 4.266 4.480 -0.002 0.000 0.259 73 M C 2.534 178.870 176.300 0.061 0.000 1.072 73 M CA 2.007 57.373 55.300 0.109 0.000 1.107 73 M CB -0.645 31.994 32.600 0.064 0.000 1.299 73 M HN 0.172 nan 8.290 nan 0.000 0.413 74 A N -0.786 122.040 122.820 0.010 0.000 2.178 74 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 74 A C 0.881 178.437 177.584 -0.047 0.000 1.157 74 A CA 1.521 53.543 52.037 -0.025 0.000 0.689 74 A CB -0.737 18.231 19.000 -0.054 0.000 0.787 74 A HN 0.692 nan 8.150 nan 0.000 0.465 75 D N -2.290 118.079 120.400 -0.051 0.000 2.837 75 D HA -0.144 4.495 4.640 -0.002 0.000 0.230 75 D C -0.075 176.083 176.300 -0.238 0.000 1.152 75 D CA 1.198 55.177 54.000 -0.036 0.000 0.736 75 D CB -0.759 40.092 40.800 0.086 0.000 1.084 75 D HN 0.338 nan 8.370 nan 0.000 0.429 76 K N 0.406 120.526 120.400 -0.467 0.000 2.507 76 K HA 0.246 4.565 4.320 -0.002 0.000 0.253 76 K C -0.164 176.199 176.600 -0.395 0.000 0.969 76 K CA -0.473 55.632 56.287 -0.304 0.000 0.908 76 K CB 0.612 33.029 32.500 -0.138 0.000 1.127 76 K HN 0.297 nan 8.250 nan 0.000 0.437 77 H N 1.351 120.451 119.070 0.051 0.000 2.923 77 H HA 0.023 4.578 4.556 -0.001 0.000 0.268 77 H C 0.249 175.580 175.328 0.004 0.000 1.148 77 H CA 0.039 56.123 56.048 0.060 0.000 1.146 77 H CB 0.942 30.729 29.762 0.042 0.000 1.607 77 H HN 0.560 nan 8.280 nan 0.000 0.566 78 D N 0.894 121.332 120.400 0.063 0.000 2.363 78 D HA -0.092 4.547 4.640 -0.002 0.000 0.220 78 D C 1.678 177.967 176.300 -0.018 0.000 0.994 78 D CA 0.991 54.994 54.000 0.004 0.000 0.890 78 D CB -0.163 40.630 40.800 -0.012 0.000 0.906 78 D HN 0.333 nan 8.370 nan 0.000 0.530 79 T N -3.234 111.315 114.554 -0.008 0.000 3.004 79 T HA 0.163 4.512 4.350 -0.002 0.000 0.266 79 T C 1.390 176.076 174.700 -0.023 0.000 0.986 79 T CA -0.382 61.702 62.100 -0.028 0.000 0.902 79 T CB -0.374 68.474 68.868 -0.033 0.000 1.118 79 T HN -0.020 nan 8.240 nan 0.000 0.522 80 I N 2.725 123.302 120.570 0.012 0.000 3.001 80 I HA 0.333 4.502 4.170 -0.002 0.000 0.268 80 I C 2.070 178.198 176.117 0.020 0.000 1.267 80 I CA 0.017 61.325 61.300 0.013 0.000 1.472 80 I CB -0.513 37.530 38.000 0.071 0.000 1.089 80 I HN 0.457 nan 8.210 nan 0.000 0.468 81 G N -0.358 108.452 108.800 0.016 0.000 2.939 81 G HA2 0.052 4.011 3.960 -0.002 0.000 0.210 81 G HA3 0.052 4.011 3.960 -0.002 0.000 0.210 81 G C 1.522 176.388 174.900 -0.057 0.000 1.160 81 G CA 0.063 45.169 45.100 0.011 0.000 0.770 81 G HN 0.387 nan 8.290 nan 0.000 0.543 82 I N 0.479 121.002 120.570 -0.078 0.000 2.277 82 I HA -0.076 4.093 4.170 -0.002 0.000 0.243 82 I C 2.085 178.135 176.117 -0.112 0.000 1.094 82 I CA 0.835 62.064 61.300 -0.118 0.000 1.393 82 I CB -0.302 37.631 38.000 -0.111 0.000 1.078 82 I HN 0.029 nan 8.210 nan 0.000 0.417 83 D N 1.699 122.048 120.400 -0.085 0.000 2.106 83 D HA -0.216 4.423 4.640 -0.002 0.000 0.191 83 D C 2.245 178.527 176.300 -0.029 0.000 0.997 83 D CA 1.951 55.907 54.000 -0.074 0.000 0.834 83 D CB -0.001 40.755 40.800 -0.074 0.000 0.956 83 D HN 0.347 nan 8.370 nan 0.000 0.448 84 A N 1.033 123.852 122.820 -0.002 0.000 1.849 84 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 84 A C 2.648 180.282 177.584 0.082 0.000 1.202 84 A CA 2.181 54.258 52.037 0.066 0.000 0.629 84 A CB -1.071 18.002 19.000 0.122 0.000 0.834 84 A HN 0.159 nan 8.150 nan 0.000 0.447 85 V N -0.008 119.862 119.914 -0.073 0.000 2.282 85 V HA -0.302 3.817 4.120 -0.002 0.000 0.249 85 V C 3.059 179.086 176.094 -0.112 0.000 1.057 85 V CA 2.225 64.340 62.300 -0.309 0.000 1.032 85 V CB -1.631 29.835 31.823 -0.596 0.000 0.645 85 V HN 0.696 nan 8.190 nan 0.000 0.447 86 A N -0.373 122.384 122.820 -0.104 0.000 1.881 86 A HA -0.317 4.002 4.320 -0.002 0.000 0.219 86 A C 2.222 179.821 177.584 0.024 0.000 1.215 86 A CA 2.625 54.621 52.037 -0.068 0.000 0.648 86 A CB -0.619 18.324 19.000 -0.095 0.000 0.832 86 A HN 0.431 nan 8.150 nan 0.000 0.455 87 M N -1.197 118.454 119.600 0.085 0.000 2.549 87 M HA -0.101 4.378 4.480 -0.002 0.000 0.260 87 M C 2.017 178.395 176.300 0.132 0.000 1.076 87 M CA 0.823 56.230 55.300 0.177 0.000 1.090 87 M CB -1.162 31.517 32.600 0.131 0.000 1.418 87 M HN 0.656 nan 8.290 nan 0.000 0.486 88 C N -1.480 117.885 119.300 0.108 0.000 2.611 88 C HA 0.017 4.476 4.460 -0.002 0.000 0.283 88 C C 2.691 177.715 174.990 0.056 0.000 1.340 88 C CA 0.182 59.267 59.018 0.110 0.000 1.716 88 C CB -0.601 27.290 27.740 0.251 0.000 2.134 88 C HN 0.337 nan 8.230 nan 0.000 0.526 89 V N 1.733 121.676 119.914 0.047 0.000 2.626 89 V HA -0.165 3.954 4.120 -0.002 0.000 0.252 89 V C 1.835 177.882 176.094 -0.078 0.000 1.067 89 V CA 2.047 64.341 62.300 -0.010 0.000 1.081 89 V CB -0.744 31.064 31.823 -0.025 0.000 0.686 89 V HN 0.577 nan 8.190 nan 0.000 0.468 90 N N -0.312 118.290 118.700 -0.162 0.000 2.309 90 N HA -0.142 4.597 4.740 -0.002 0.000 0.182 90 N C 1.141 176.461 175.510 -0.317 0.000 1.018 90 N CA 1.224 54.076 53.050 -0.330 0.000 0.876 90 N CB -0.024 37.982 38.487 -0.802 0.000 0.972 90 N HN 0.467 nan 8.380 nan 0.000 0.434 91 D N 0.514 120.804 120.400 -0.184 0.000 2.289 91 D HA -0.021 4.618 4.640 -0.002 0.000 0.207 91 D C 1.834 178.113 176.300 -0.034 0.000 0.966 91 D CA 0.433 54.405 54.000 -0.047 0.000 0.868 91 D CB 0.170 41.001 40.800 0.053 0.000 0.943 91 D HN 0.403 nan 8.370 nan 0.000 0.514 92 I N -1.657 118.886 120.570 -0.044 0.000 2.480 92 I HA -0.052 4.117 4.170 -0.002 0.000 0.251 92 I C 2.140 178.233 176.117 -0.039 0.000 1.124 92 I CA 0.538 61.814 61.300 -0.039 0.000 1.444 92 I CB -0.851 37.121 38.000 -0.047 0.000 1.098 92 I HN -0.206 nan 8.210 nan 0.000 0.428 93 V N 0.441 120.327 119.914 -0.046 0.000 2.871 93 V HA -0.046 4.073 4.120 -0.002 0.000 0.256 93 V C 2.368 178.445 176.094 -0.030 0.000 1.082 93 V CA 1.162 63.443 62.300 -0.032 0.000 1.105 93 V CB 0.126 31.935 31.823 -0.024 0.000 0.713 93 V HN 0.373 nan 8.190 nan 0.000 0.473 94 V N 0.342 120.232 119.914 -0.041 0.000 3.078 94 V HA -0.177 3.942 4.120 -0.002 0.000 0.265 94 V C 1.913 177.992 176.094 -0.024 0.000 1.122 94 V CA 1.801 64.080 62.300 -0.035 0.000 1.141 94 V CB -0.497 31.307 31.823 -0.031 0.000 0.735 94 V HN 0.705 nan 8.190 nan 0.000 0.498 95 Q N -0.455 119.333 119.800 -0.021 0.000 2.188 95 Q HA 0.364 4.703 4.340 -0.002 0.000 0.212 95 Q C 1.427 177.419 176.000 -0.014 0.000 0.846 95 Q CA 0.458 56.251 55.803 -0.016 0.000 0.989 95 Q CB 0.812 29.542 28.738 -0.015 0.000 1.114 95 Q HN 0.536 nan 8.270 nan 0.000 0.488 96 G N 0.986 109.778 108.800 -0.014 0.000 2.179 96 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.257 96 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.257 96 G C 0.184 175.080 174.900 -0.007 0.000 1.010 96 G CA 0.206 45.301 45.100 -0.008 0.000 0.736 96 G HN 0.549 nan 8.290 nan 0.000 0.513 97 A N -0.282 122.529 122.820 -0.015 0.000 2.327 97 A HA 0.705 5.024 4.320 -0.002 0.000 0.283 97 A C 0.378 177.948 177.584 -0.022 0.000 1.127 97 A CA 0.312 52.337 52.037 -0.020 0.000 0.810 97 A CB 0.653 19.633 19.000 -0.032 0.000 1.066 97 A HN 0.895 nan 8.150 nan 0.000 0.492 98 E N 3.589 123.777 120.200 -0.020 0.000 2.081 98 E HA 0.370 4.719 4.350 -0.002 0.000 0.281 98 E C -2.514 174.055 176.600 -0.052 0.000 0.986 98 E CA -2.143 54.247 56.400 -0.016 0.000 0.796 98 E CB 0.814 30.521 29.700 0.013 0.000 1.085 98 E HN 0.368 nan 8.360 nan 0.000 0.398 99 P HA -0.052 nan 4.420 nan 0.000 0.267 99 P C -0.338 176.891 177.300 -0.120 0.000 1.205 99 P CA -0.098 62.941 63.100 -0.103 0.000 0.765 99 P CB 0.993 32.660 31.700 -0.054 0.000 0.828 100 L N 3.684 124.742 121.223 -0.275 0.000 2.433 100 L HA 0.353 4.692 4.340 -0.002 0.000 0.200 100 L C 0.845 177.598 176.870 -0.195 0.000 1.059 100 L CA 1.255 55.853 54.840 -0.402 0.000 0.835 100 L CB -0.848 40.690 42.059 -0.868 0.000 1.076 100 L HN 0.439 nan 8.230 nan 0.000 0.481 101 F N -3.525 116.302 119.950 -0.204 0.000 2.711 101 F HA 0.611 5.138 4.527 -0.001 0.000 0.313 101 F C -1.140 174.739 175.800 0.132 0.000 1.141 101 F CA -1.874 56.112 58.000 -0.022 0.000 0.941 101 F CB 1.357 40.315 39.000 -0.070 0.000 1.349 101 F HN -0.219 nan 8.300 nan 0.000 0.464 102 F N 2.371 122.476 119.950 0.258 0.000 2.556 102 F HA 0.744 5.270 4.527 -0.001 0.000 0.314 102 F C -1.761 174.195 175.800 0.260 0.000 1.106 102 F CA -0.868 57.243 58.000 0.185 0.000 0.911 102 F CB 1.755 40.832 39.000 0.128 0.000 1.190 102 F HN 0.480 nan 8.300 nan 0.000 0.448 103 L N 5.236 126.368 121.223 -0.152 0.000 2.365 103 L HA 0.431 4.770 4.340 -0.002 0.000 0.273 103 L C -1.208 175.665 176.870 0.006 0.000 1.000 103 L CA -0.605 54.249 54.840 0.022 0.000 0.819 103 L CB 2.036 44.114 42.059 0.031 0.000 1.284 103 L HN 0.654 nan 8.230 nan 0.000 0.418 104 D N 1.882 122.420 120.400 0.229 0.000 2.457 104 D HA 0.272 4.911 4.640 -0.002 0.000 0.240 104 D C -1.497 175.015 176.300 0.353 0.000 1.041 104 D CA -0.408 53.768 54.000 0.293 0.000 0.861 104 D CB 2.887 43.899 40.800 0.353 0.000 1.394 104 D HN 0.376 nan 8.370 nan 0.000 0.473 105 Y N 1.598 122.029 120.300 0.219 0.000 2.332 105 Y HA 0.428 4.977 4.550 -0.002 0.000 0.326 105 Y C -1.518 174.474 175.900 0.153 0.000 0.978 105 Y CA -1.174 57.047 58.100 0.202 0.000 1.205 105 Y CB 1.221 39.850 38.460 0.281 0.000 1.131 105 Y HN 0.456 nan 8.280 nan 0.000 0.462 106 I N 6.558 126.994 120.570 -0.224 0.000 2.337 106 I HA 0.685 4.854 4.170 -0.002 0.000 0.285 106 I C -0.522 175.377 176.117 -0.363 0.000 1.041 106 I CA -0.243 60.956 61.300 -0.168 0.000 1.199 106 I CB 0.407 38.341 38.000 -0.109 0.000 1.370 106 I HN 0.738 nan 8.210 nan 0.000 0.470 107 A N 6.482 129.157 122.820 -0.242 0.000 2.454 107 A HA 0.490 4.809 4.320 -0.002 0.000 0.260 107 A C -0.372 177.040 177.584 -0.287 0.000 1.106 107 A CA -0.212 51.734 52.037 -0.151 0.000 0.780 107 A CB 0.136 19.295 19.000 0.265 0.000 1.044 107 A HN 0.829 nan 8.150 nan 0.000 0.498 108 C N 2.600 121.725 119.300 -0.291 0.000 2.609 108 C HA 0.677 5.136 4.460 -0.002 0.000 0.313 108 C C 1.496 176.338 174.990 -0.246 0.000 1.175 108 C CA 0.167 58.942 59.018 -0.404 0.000 1.434 108 C CB 0.969 28.566 27.740 -0.238 0.000 2.005 108 C HN 1.167 nan 8.230 nan 0.000 0.471 109 G N 3.088 111.708 108.800 -0.299 0.000 2.813 109 G HA2 0.366 4.325 3.960 -0.002 0.000 0.208 109 G HA3 0.366 4.325 3.960 -0.002 0.000 0.208 109 G C 0.432 175.342 174.900 0.017 0.000 1.395 109 G CA 1.227 46.388 45.100 0.102 0.000 0.849 109 G HN 1.246 nan 8.290 nan 0.000 0.617 110 K N -0.046 120.338 120.400 -0.028 0.000 2.449 110 K HA 0.799 5.118 4.320 -0.002 0.000 0.257 110 K C -0.078 176.478 176.600 -0.075 0.000 0.989 110 K CA -0.121 56.145 56.287 -0.036 0.000 0.916 110 K CB 0.946 33.435 32.500 -0.018 0.000 1.136 110 K HN 1.112 nan 8.250 nan 0.000 0.439 111 A N 2.239 125.009 122.820 -0.083 0.000 2.553 111 A HA 0.191 4.510 4.320 -0.002 0.000 0.258 111 A C 0.302 177.828 177.584 -0.097 0.000 1.069 111 A CA 0.195 52.165 52.037 -0.111 0.000 0.767 111 A CB -0.340 18.602 19.000 -0.097 0.000 0.997 111 A HN 0.822 nan 8.150 nan 0.000 0.512 112 E N 5.236 125.362 120.200 -0.124 0.000 1.932 112 E HA 0.131 4.480 4.350 -0.002 0.000 0.275 112 E C -1.312 175.222 176.600 -0.109 0.000 1.159 112 E CA -2.013 54.323 56.400 -0.107 0.000 0.905 112 E CB 0.562 30.189 29.700 -0.122 0.000 1.059 112 E HN 0.505 nan 8.360 nan 0.000 0.400 113 P HA -0.252 nan 4.420 nan 0.000 0.218 113 P C 0.915 178.176 177.300 -0.066 0.000 1.150 113 P CA 1.335 64.395 63.100 -0.066 0.000 0.841 113 P CB 0.238 31.910 31.700 -0.045 0.000 0.784 114 S N -0.868 114.795 115.700 -0.061 0.000 2.377 114 S HA -0.083 4.386 4.470 -0.002 0.000 0.223 114 S C 2.111 176.665 174.600 -0.075 0.000 1.030 114 S CA 0.919 59.091 58.200 -0.047 0.000 0.970 114 S CB -0.878 62.306 63.200 -0.028 0.000 0.830 114 S HN 0.085 nan 8.310 nan 0.000 0.473 115 K N 1.499 121.820 120.400 -0.132 0.000 2.002 115 K HA -0.022 4.297 4.320 -0.002 0.000 0.209 115 K C 2.512 178.945 176.600 -0.278 0.000 1.048 115 K CA 1.250 57.390 56.287 -0.246 0.000 0.930 115 K CB -1.698 30.581 32.500 -0.368 0.000 0.714 115 K HN 0.550 nan 8.250 nan 0.000 0.438 116 I N 1.349 121.772 120.570 -0.246 0.000 2.068 116 I HA -0.255 3.914 4.170 -0.002 0.000 0.238 116 I C 2.494 178.525 176.117 -0.143 0.000 1.046 116 I CA 2.971 64.145 61.300 -0.209 0.000 1.306 116 I CB -1.518 36.391 38.000 -0.151 0.000 1.023 116 I HN 0.708 nan 8.210 nan 0.000 0.399 117 E N 0.105 120.250 120.200 -0.091 0.000 2.097 117 E HA -0.308 4.041 4.350 -0.002 0.000 0.196 117 E C 2.238 178.805 176.600 -0.056 0.000 1.000 117 E CA 1.787 58.166 56.400 -0.034 0.000 0.804 117 E CB -0.208 29.499 29.700 0.011 0.000 0.740 117 E HN 0.807 nan 8.360 nan 0.000 0.454 118 N N 0.523 119.186 118.700 -0.062 0.000 2.025 118 N HA -0.181 4.558 4.740 -0.002 0.000 0.194 118 N C 2.148 177.611 175.510 -0.078 0.000 1.044 118 N CA 1.454 54.474 53.050 -0.050 0.000 0.851 118 N CB -0.398 38.092 38.487 0.005 0.000 1.036 118 N HN 0.235 nan 8.380 nan 0.000 0.422 119 I N 1.182 121.689 120.570 -0.104 0.000 2.264 119 I HA -0.211 3.958 4.170 -0.002 0.000 0.248 119 I C 2.276 178.346 176.117 -0.079 0.000 1.111 119 I CA 0.901 62.150 61.300 -0.085 0.000 1.382 119 I CB -0.273 37.621 38.000 -0.176 0.000 1.060 119 I HN 0.040 nan 8.210 nan 0.000 0.418 120 V N -0.761 119.090 119.914 -0.104 0.000 3.306 120 V HA -0.017 4.102 4.120 -0.002 0.000 0.264 120 V C 2.588 178.553 176.094 -0.217 0.000 1.149 120 V CA 1.454 63.695 62.300 -0.098 0.000 1.143 120 V CB -0.975 30.805 31.823 -0.072 0.000 0.767 120 V HN 0.372 nan 8.190 nan 0.000 0.476 121 K N 1.311 121.508 120.400 -0.338 0.000 2.097 121 K HA 0.089 4.408 4.320 -0.002 0.000 0.206 121 K C 2.179 178.606 176.600 -0.288 0.000 1.049 121 K CA 1.683 57.633 56.287 -0.561 0.000 0.933 121 K CB -1.595 30.633 32.500 -0.452 0.000 0.717 121 K HN 0.740 nan 8.250 nan 0.000 0.442 122 G N 0.371 109.071 108.800 -0.166 0.000 2.453 122 G HA2 -0.001 3.958 3.960 -0.002 0.000 0.215 122 G HA3 -0.001 3.958 3.960 -0.002 0.000 0.215 122 G C 1.694 176.531 174.900 -0.105 0.000 1.147 122 G CA 0.722 45.758 45.100 -0.106 0.000 0.802 122 G HN 0.442 nan 8.290 nan 0.000 0.535 123 I N 1.485 122.001 120.570 -0.090 0.000 2.286 123 I HA -0.081 4.088 4.170 -0.002 0.000 0.245 123 I C 3.322 179.366 176.117 -0.123 0.000 1.104 123 I CA 1.431 62.678 61.300 -0.089 0.000 1.397 123 I CB -0.635 37.380 38.000 0.026 0.000 1.072 123 I HN 0.307 nan 8.210 nan 0.000 0.417 124 S N 0.621 116.266 115.700 -0.092 0.000 2.481 124 S HA -0.191 4.278 4.470 -0.002 0.000 0.231 124 S C 2.003 176.557 174.600 -0.076 0.000 0.996 124 S CA 1.289 59.452 58.200 -0.061 0.000 0.942 124 S CB -0.206 62.971 63.200 -0.038 0.000 0.768 124 S HN 0.327 nan 8.310 nan 0.000 0.520 125 E N 1.256 121.395 120.200 -0.103 0.000 2.122 125 E HA 0.102 4.451 4.350 -0.002 0.000 0.190 125 E C 1.975 178.510 176.600 -0.108 0.000 0.977 125 E CA 1.164 57.511 56.400 -0.089 0.000 0.820 125 E CB -0.742 28.905 29.700 -0.087 0.000 0.770 125 E HN 0.358 nan 8.360 nan 0.000 0.462 126 G N -0.281 108.429 108.800 -0.150 0.000 2.421 126 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.217 126 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.217 126 G C 1.757 176.532 174.900 -0.208 0.000 1.143 126 G CA 0.819 45.805 45.100 -0.190 0.000 0.784 126 G HN 0.403 nan 8.290 nan 0.000 0.541 127 C N -0.368 118.803 119.300 -0.215 0.000 2.446 127 C HA 0.090 4.549 4.460 -0.002 0.000 0.277 127 C C 2.817 177.768 174.990 -0.065 0.000 1.275 127 C CA 0.758 59.680 59.018 -0.159 0.000 1.727 127 C CB -0.739 26.945 27.740 -0.092 0.000 2.010 127 C HN 0.518 nan 8.230 nan 0.000 0.486 128 R N 0.603 121.074 120.500 -0.049 0.000 2.070 128 R HA -0.164 4.175 4.340 -0.002 0.000 0.233 128 R C 2.429 178.711 176.300 -0.030 0.000 1.137 128 R CA 1.698 57.786 56.100 -0.020 0.000 0.945 128 R CB -0.286 30.005 30.300 -0.015 0.000 0.845 128 R HN 0.640 nan 8.270 nan 0.000 0.430 129 Q N -0.498 119.268 119.800 -0.056 0.000 2.030 129 Q HA -0.149 4.190 4.340 -0.002 0.000 0.204 129 Q C 2.101 178.065 176.000 -0.060 0.000 0.986 129 Q CA 1.655 57.422 55.803 -0.061 0.000 0.843 129 Q CB -0.217 28.469 28.738 -0.087 0.000 0.904 129 Q HN 0.405 nan 8.270 nan 0.000 0.420 130 A N 0.584 123.354 122.820 -0.083 0.000 2.121 130 A HA 0.113 4.432 4.320 -0.002 0.000 0.218 130 A C 1.490 179.055 177.584 -0.031 0.000 1.154 130 A CA 1.012 53.007 52.037 -0.070 0.000 0.679 130 A CB -0.692 18.247 19.000 -0.103 0.000 0.795 130 A HN 0.547 nan 8.150 nan 0.000 0.458 131 G N -1.235 107.556 108.800 -0.015 0.000 2.289 131 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.280 131 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.280 131 G C 0.078 175.005 174.900 0.046 0.000 1.089 131 G CA 0.390 45.503 45.100 0.021 0.000 0.939 131 G HN 1.808 nan 8.290 nan 0.000 0.499 132 C N -1.455 117.874 119.300 0.050 0.000 2.898 132 C HA 0.988 5.447 4.460 -0.002 0.000 0.304 132 C C 0.652 175.732 174.990 0.150 0.000 1.237 132 C CA -0.595 58.479 59.018 0.094 0.000 1.529 132 C CB 1.569 29.346 27.740 0.062 0.000 2.021 132 C HN 1.936 nan 8.230 nan 0.000 0.474 133 A N 2.075 125.036 122.820 0.236 0.000 2.327 133 A HA 0.600 4.919 4.320 -0.002 0.000 0.283 133 A C -0.187 177.590 177.584 0.322 0.000 1.127 133 A CA -0.516 51.680 52.037 0.265 0.000 0.810 133 A CB 0.318 19.503 19.000 0.308 0.000 1.066 133 A HN 1.182 nan 8.150 nan 0.000 0.492 134 L N 3.718 125.124 121.223 0.305 0.000 2.387 134 L HA 0.227 4.566 4.340 -0.002 0.000 0.267 134 L C 0.480 177.598 176.870 0.414 0.000 1.197 134 L CA -0.064 55.012 54.840 0.393 0.000 1.070 134 L CB -0.134 42.137 42.059 0.353 0.000 1.349 134 L HN 0.875 nan 8.230 nan 0.000 0.422 135 I N 1.757 122.501 120.570 0.289 0.000 3.428 135 I HA 0.123 4.292 4.170 -0.002 0.000 0.286 135 I C 1.053 177.044 176.117 -0.211 0.000 1.287 135 I CA 0.472 61.832 61.300 0.100 0.000 1.396 135 I CB 0.288 38.271 38.000 -0.028 0.000 1.062 135 I HN 0.620 nan 8.210 nan 0.000 0.471 136 G N -1.275 107.391 108.800 -0.224 0.000 2.489 136 G HA2 0.581 4.540 3.960 -0.002 0.000 0.305 136 G HA3 0.581 4.540 3.960 -0.002 0.000 0.305 136 G C -0.856 173.894 174.900 -0.250 0.000 1.311 136 G CA -0.084 44.539 45.100 -0.796 0.000 0.813 136 G HN 0.321 nan 8.290 nan 0.000 0.480 137 G N -1.197 107.487 108.800 -0.193 0.000 2.369 137 G HA2 0.638 4.597 3.960 -0.002 0.000 0.307 137 G HA3 0.638 4.597 3.960 -0.002 0.000 0.307 137 G C -1.083 173.923 174.900 0.178 0.000 1.327 137 G CA 0.718 45.903 45.100 0.142 0.000 0.963 137 G HN 1.894 nan 8.290 nan 0.000 0.590 138 E N -1.777 118.529 120.200 0.177 0.000 2.388 138 E HA 0.640 4.989 4.350 -0.002 0.000 0.280 138 E C -1.314 175.255 176.600 -0.052 0.000 1.019 138 E CA -0.854 55.602 56.400 0.093 0.000 0.806 138 E CB 1.428 31.179 29.700 0.086 0.000 1.246 138 E HN 0.478 nan 8.360 nan 0.000 0.443 139 T N 1.507 116.020 114.554 -0.068 0.000 2.743 139 T HA 0.598 4.947 4.350 -0.002 0.000 0.292 139 T C -0.495 174.112 174.700 -0.155 0.000 0.972 139 T CA -0.186 61.828 62.100 -0.143 0.000 0.967 139 T CB 0.961 69.772 68.868 -0.096 0.000 0.926 139 T HN 0.580 nan 8.240 nan 0.000 0.459 140 A N 3.974 126.644 122.820 -0.250 0.000 2.269 140 A HA 0.393 4.713 4.320 -0.002 0.000 0.302 140 A C 0.469 178.016 177.584 -0.060 0.000 1.266 140 A CA -0.689 51.266 52.037 -0.137 0.000 0.894 140 A CB 0.265 19.170 19.000 -0.159 0.000 1.147 140 A HN 0.724 nan 8.150 nan 0.000 0.537 141 E N 2.660 122.850 120.200 -0.017 0.000 2.029 141 E HA 0.145 4.494 4.350 -0.002 0.000 0.276 141 E C -0.982 175.657 176.600 0.065 0.000 1.163 141 E CA 0.147 56.554 56.400 0.011 0.000 0.909 141 E CB 0.504 30.208 29.700 0.006 0.000 1.046 141 E HN 0.502 nan 8.360 nan 0.000 0.406 142 M N 5.263 124.941 119.600 0.129 0.000 2.158 142 M HA 0.214 4.693 4.480 -0.002 0.000 0.326 142 M C -2.377 174.022 176.300 0.166 0.000 1.014 142 M CA -2.903 52.503 55.300 0.177 0.000 0.961 142 M CB 1.254 34.029 32.600 0.292 0.000 1.327 142 M HN -0.014 nan 8.290 nan 0.000 0.393 143 P HA 0.296 nan 4.420 nan 0.000 0.267 143 P C 0.757 178.083 177.300 0.044 0.000 1.328 143 P CA 0.716 63.857 63.100 0.068 0.000 0.990 143 P CB 0.373 32.098 31.700 0.042 0.000 1.168 144 G N 3.520 112.345 108.800 0.042 0.000 3.898 144 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.196 144 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.196 144 G C 1.086 175.942 174.900 -0.072 0.000 1.322 144 G CA 0.168 45.264 45.100 -0.007 0.000 0.942 144 G HN 0.347 nan 8.290 nan 0.000 0.400 145 M N 0.210 119.698 119.600 -0.186 0.000 2.144 145 M HA 0.121 4.600 4.480 -0.002 0.000 0.260 145 M C 1.208 177.207 176.300 -0.501 0.000 1.067 145 M CA 1.492 56.520 55.300 -0.454 0.000 1.095 145 M CB -0.605 31.507 32.600 -0.813 0.000 1.365 145 M HN 0.452 nan 8.290 nan 0.000 0.406 149 E N 1.666 121.805 120.200 -0.100 0.000 2.419 149 E HA 0.230 4.579 4.350 -0.002 0.000 0.190 149 E C -0.477 175.841 176.600 -0.470 0.000 1.040 149 E CA 0.156 56.474 56.400 -0.137 0.000 0.900 149 E CB 0.542 30.229 29.700 -0.021 0.000 1.054 149 E HN 0.767 nan 8.360 nan 0.000 0.462 150 E N 0.205 120.034 120.200 -0.617 0.000 2.264 150 E HA 0.510 4.859 4.350 -0.002 0.000 0.260 150 E C -0.642 175.580 176.600 -0.630 0.000 0.961 150 E CA -0.913 54.680 56.400 -1.345 0.000 0.834 150 E CB 1.177 30.364 29.700 -0.855 0.000 1.230 150 E HN 0.044 nan 8.360 nan 0.000 0.412 151 Y N -1.934 118.033 120.300 -0.556 0.000 2.641 151 Y HA 0.584 5.133 4.550 -0.002 0.000 0.333 151 Y C -1.790 174.169 175.900 0.097 0.000 1.174 151 Y CA -1.471 56.426 58.100 -0.338 0.000 1.057 151 Y CB 1.371 39.670 38.460 -0.268 0.000 1.322 151 Y HN 0.454 nan 8.280 nan 0.000 0.457 152 D N 1.447 121.948 120.400 0.168 0.000 2.350 152 D HA 0.519 5.158 4.640 -0.002 0.000 0.245 152 D C -1.924 174.540 176.300 0.273 0.000 1.036 152 D CA -0.418 53.716 54.000 0.223 0.000 0.848 152 D CB 1.981 42.939 40.800 0.263 0.000 1.307 152 D HN 0.716 nan 8.370 nan 0.000 0.469 153 L N 3.249 124.616 121.223 0.241 0.000 2.325 153 L HA 0.834 5.173 4.340 -0.002 0.000 0.281 153 L C -1.164 175.810 176.870 0.174 0.000 1.004 153 L CA -0.578 54.405 54.840 0.238 0.000 0.823 153 L CB 0.796 43.013 42.059 0.263 0.000 1.236 153 L HN 0.508 nan 8.230 nan 0.000 0.415 154 A N 3.086 126.021 122.820 0.193 0.000 2.350 154 A HA 0.991 5.310 4.320 -0.002 0.000 0.318 154 A C -0.255 177.313 177.584 -0.027 0.000 1.132 154 A CA -0.046 52.015 52.037 0.040 0.000 0.811 154 A CB 1.492 20.497 19.000 0.009 0.000 1.313 154 A HN 0.971 nan 8.150 nan 0.000 0.454 155 G N -0.634 107.985 108.800 -0.303 0.000 2.667 155 G HA2 0.660 4.619 3.960 -0.002 0.000 0.298 155 G HA3 0.660 4.619 3.960 -0.002 0.000 0.298 155 G C -1.544 172.878 174.900 -0.797 0.000 1.377 155 G CA -0.420 44.445 45.100 -0.391 0.000 0.964 155 G HN 0.439 nan 8.290 nan 0.000 0.493 156 F N 0.396 119.980 119.950 -0.610 0.000 2.556 156 F HA 0.720 5.246 4.527 -0.001 0.000 0.314 156 F C 0.279 175.763 175.800 -0.527 0.000 1.106 156 F CA -0.629 57.124 58.000 -0.412 0.000 0.911 156 F CB 3.156 42.003 39.000 -0.255 0.000 1.190 156 F HN 0.480 nan 8.300 nan 0.000 0.448 157 T N 1.015 115.491 114.554 -0.130 0.000 2.900 157 T HA 0.743 5.092 4.350 -0.002 0.000 0.303 157 T C -1.329 173.215 174.700 -0.260 0.000 1.142 157 T CA -0.871 61.127 62.100 -0.171 0.000 1.007 157 T CB 2.119 70.987 68.868 -0.000 0.000 1.156 157 T HN 0.307 nan 8.240 nan 0.000 0.490 158 V N 1.051 120.648 119.914 -0.529 0.000 2.531 158 V HA 0.862 4.981 4.120 -0.002 0.000 0.301 158 V C 0.391 176.191 176.094 -0.489 0.000 1.034 158 V CA -0.539 61.414 62.300 -0.579 0.000 0.865 158 V CB 1.752 32.995 31.823 -0.966 0.000 0.995 158 V HN 1.220 nan 8.190 nan 0.000 0.424 159 G N 3.023 111.662 108.800 -0.269 0.000 2.630 159 G HA2 0.851 4.810 3.960 -0.002 0.000 0.296 159 G HA3 0.851 4.810 3.960 -0.002 0.000 0.296 159 G C -1.544 173.288 174.900 -0.113 0.000 1.285 159 G CA -0.664 44.328 45.100 -0.180 0.000 0.958 159 G HN 0.686 nan 8.290 nan 0.000 0.479 160 I N -0.258 120.273 120.570 -0.064 0.000 2.828 160 I HA 0.783 4.952 4.170 -0.002 0.000 0.302 160 I C -1.217 174.898 176.117 -0.004 0.000 1.101 160 I CA -1.114 60.175 61.300 -0.019 0.000 1.031 160 I CB 2.322 40.334 38.000 0.020 0.000 1.231 160 I HN 0.498 nan 8.210 nan 0.000 0.427 161 V N 5.566 125.482 119.914 0.004 0.000 3.120 161 V HA 0.426 4.545 4.120 -0.002 0.000 0.303 161 V C -1.608 174.492 176.094 0.011 0.000 1.238 161 V CA -0.589 61.714 62.300 0.006 0.000 1.008 161 V CB 2.204 34.026 31.823 -0.003 0.000 1.064 161 V HN 0.767 nan 8.190 nan 0.000 0.434 162 D N 3.467 123.874 120.400 0.012 0.000 2.295 162 D HA 0.245 4.884 4.640 -0.002 0.000 0.248 162 D C 0.859 177.164 176.300 0.008 0.000 1.154 162 D CA -0.007 54.001 54.000 0.012 0.000 0.857 162 D CB 1.955 42.763 40.800 0.013 0.000 1.117 162 D HN 0.668 nan 8.370 nan 0.000 0.468 163 K N 3.136 123.541 120.400 0.008 0.000 2.056 163 K HA -0.263 4.056 4.320 -0.002 0.000 0.225 163 K C 1.514 178.117 176.600 0.004 0.000 1.053 163 K CA 2.063 58.353 56.287 0.006 0.000 0.966 163 K CB 0.134 32.638 32.500 0.006 0.000 0.735 163 K HN 0.401 nan 8.250 nan 0.000 0.455 164 K N -1.012 119.391 120.400 0.005 0.000 2.574 164 K HA -0.043 4.276 4.320 -0.002 0.000 0.193 164 K C 1.761 178.363 176.600 0.004 0.000 1.035 164 K CA 1.341 57.630 56.287 0.004 0.000 0.982 164 K CB 0.069 32.572 32.500 0.004 0.000 0.795 164 K HN 0.204 nan 8.250 nan 0.000 0.491 165 K N 1.187 121.589 120.400 0.004 0.000 2.358 165 K HA 0.198 4.517 4.320 -0.002 0.000 0.200 165 K C 0.506 177.107 176.600 0.002 0.000 1.030 165 K CA -0.025 56.264 56.287 0.004 0.000 1.097 165 K CB -0.255 nan 32.500 nan 0.000 0.862 165 K HN 0.068 nan 8.250 nan 0.000 0.534 166 I N 1.812 122.383 120.570 0.001 0.000 2.668 166 I HA 0.009 4.178 4.170 -0.002 0.000 0.285 166 I C 0.597 176.712 176.117 -0.003 0.000 1.168 166 I CA -0.263 61.035 61.300 -0.002 0.000 1.424 166 I CB 1.572 39.570 38.000 -0.003 0.000 1.377 166 I HN 0.133 nan 8.210 nan 0.000 0.560 167 V N 5.375 125.286 119.914 -0.005 0.000 2.348 167 V HA 0.688 4.807 4.120 -0.002 0.000 0.270 167 V C 0.417 176.505 176.094 -0.010 0.000 1.037 167 V CA 0.284 62.580 62.300 -0.007 0.000 0.872 167 V CB 0.627 32.445 31.823 -0.008 0.000 1.002 167 V HN 0.929 nan 8.190 nan 0.000 0.464 168 T N 3.682 118.230 114.554 -0.009 0.000 3.317 168 T HA 0.535 4.884 4.350 -0.002 0.000 0.361 168 T C 1.150 175.844 174.700 -0.011 0.000 1.499 168 T CA -0.112 61.982 62.100 -0.010 0.000 1.529 168 T CB -0.031 nan 68.868 nan 0.000 0.997 168 T HN 1.644 nan 8.240 nan 0.000 0.624 169 G N 1.290 110.081 108.800 -0.014 0.000 3.569 169 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.327 169 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.327 169 G C 1.010 175.902 174.900 -0.014 0.000 0.731 169 G CA 1.010 46.100 45.100 -0.017 0.000 0.622 169 G HN 0.683 nan 8.290 nan 0.000 0.721 170 E N -1.323 118.871 120.200 -0.011 0.000 2.511 170 E HA 0.210 4.559 4.350 -0.002 0.000 0.196 170 E C 2.249 178.844 176.600 -0.008 0.000 1.066 170 E CA 1.127 57.522 56.400 -0.009 0.000 0.871 170 E CB -0.326 29.370 29.700 -0.007 0.000 0.863 170 E HN 0.890 nan 8.360 nan 0.000 0.520 171 K N 0.273 120.668 120.400 -0.008 0.000 2.410 171 K HA 0.535 4.854 4.320 -0.002 0.000 0.200 171 K C 0.753 177.348 176.600 -0.009 0.000 1.023 171 K CA 0.559 56.842 56.287 -0.007 0.000 1.149 171 K CB -0.828 nan 32.500 nan 0.000 0.859 171 K HN 0.532 nan 8.250 nan 0.000 0.514 172 I N 1.479 122.041 120.570 -0.012 0.000 2.347 172 I HA 0.466 4.635 4.170 -0.002 0.000 0.294 172 I C -0.049 176.060 176.117 -0.013 0.000 1.090 172 I CA -0.546 60.745 61.300 -0.016 0.000 1.314 172 I CB -0.061 37.928 38.000 -0.020 0.000 1.423 172 I HN 0.298 nan 8.210 nan 0.000 0.503 173 E N 4.128 124.320 120.200 -0.012 0.000 2.195 173 E HA 0.754 5.103 4.350 -0.002 0.000 0.271 173 E C 0.492 177.085 176.600 -0.011 0.000 0.923 173 E CA -0.179 56.215 56.400 -0.010 0.000 0.790 173 E CB 1.906 31.602 29.700 -0.007 0.000 1.155 173 E HN 1.914 nan 8.360 nan 0.000 0.402 174 A N 1.194 124.008 122.820 -0.010 0.000 2.603 174 A HA 0.383 4.702 4.320 -0.002 0.000 0.235 174 A C 1.501 179.079 177.584 -0.010 0.000 1.035 174 A CA 1.108 53.139 52.037 -0.010 0.000 0.755 174 A CB -0.802 18.193 19.000 -0.008 0.000 0.954 174 A HN 1.804 nan 8.150 nan 0.000 0.511 175 G N 0.795 109.589 108.800 -0.011 0.000 2.176 175 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.253 175 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.253 175 G C 0.296 175.189 174.900 -0.012 0.000 0.979 175 G CA 0.430 45.524 45.100 -0.010 0.000 0.641 175 G HN 1.542 nan 8.290 nan 0.000 0.530 176 H N -1.209 117.852 119.070 -0.015 0.000 2.871 176 H HA 0.396 4.951 4.556 -0.002 0.000 0.355 176 H C 0.943 176.258 175.328 -0.022 0.000 1.092 176 H CA -0.004 56.033 56.048 -0.018 0.000 1.420 176 H CB 1.651 31.400 29.762 -0.021 0.000 1.400 176 H HN 0.451 nan 8.280 nan 0.000 0.604 177 V N 3.062 122.962 119.914 -0.023 0.000 2.614 177 V HA 0.091 4.210 4.120 -0.002 0.000 0.291 177 V C 0.599 176.671 176.094 -0.038 0.000 1.049 177 V CA 0.083 62.368 62.300 -0.025 0.000 1.038 177 V CB 0.622 32.431 31.823 -0.024 0.000 0.980 177 V HN 0.531 nan 8.190 nan 0.000 0.481 178 L N 6.022 127.221 121.223 -0.040 0.000 2.264 178 L HA 0.449 4.788 4.340 -0.002 0.000 0.289 178 L C -0.433 176.395 176.870 -0.070 0.000 1.044 178 L CA -0.377 54.425 54.840 -0.063 0.000 0.807 178 L CB 1.215 43.233 42.059 -0.068 0.000 1.192 178 L HN 0.421 nan 8.230 nan 0.000 0.425 179 I N 2.682 123.198 120.570 -0.089 0.000 2.412 179 I HA 0.462 4.631 4.170 -0.002 0.000 0.296 179 I C 0.541 176.574 176.117 -0.141 0.000 0.987 179 I CA -0.428 60.819 61.300 -0.089 0.000 1.180 179 I CB 1.723 39.678 38.000 -0.076 0.000 1.340 179 I HN 0.524 nan 8.210 nan 0.000 0.455 180 G N 6.623 115.339 108.800 -0.140 0.000 2.557 180 G HA2 0.648 4.607 3.960 -0.002 0.000 0.310 180 G HA3 0.648 4.607 3.960 -0.002 0.000 0.310 180 G C -1.147 173.662 174.900 -0.152 0.000 1.328 180 G CA -0.369 44.600 45.100 -0.218 0.000 0.945 180 G HN 0.385 nan 8.290 nan 0.000 0.494 181 L N 2.025 123.135 121.223 -0.189 0.000 2.289 181 L HA 0.601 4.940 4.340 -0.002 0.000 0.285 181 L C 0.965 177.827 176.870 -0.013 0.000 1.049 181 L CA -0.586 54.199 54.840 -0.092 0.000 0.804 181 L CB 1.892 43.853 42.059 -0.163 0.000 1.195 181 L HN 0.617 nan 8.230 nan 0.000 0.428 182 A N 2.523 125.423 122.820 0.133 0.000 2.454 182 A HA 0.391 4.710 4.320 -0.002 0.000 0.260 182 A C 0.416 178.177 177.584 0.296 0.000 1.106 182 A CA -0.077 52.072 52.037 0.187 0.000 0.780 182 A CB 0.273 nan 19.000 nan 0.000 1.044 182 A HN 0.692 nan 8.150 nan 0.000 0.498 183 S N 1.870 117.709 115.700 0.231 0.000 2.617 183 S HA 0.344 4.813 4.470 -0.002 0.000 0.269 183 S C 1.197 175.935 174.600 0.229 0.000 1.292 183 S CA 0.068 58.384 58.200 0.193 0.000 1.010 183 S CB 0.860 63.987 63.200 -0.122 0.000 0.944 183 S HN 1.296 nan 8.310 nan 0.000 0.536 184 S N 1.818 117.707 115.700 0.315 0.000 2.517 184 S HA 0.553 5.022 4.470 -0.002 0.000 0.214 184 S C 1.044 175.735 174.600 0.151 0.000 0.991 184 S CA 0.144 58.482 58.200 0.230 0.000 0.906 184 S CB -0.200 63.145 63.200 0.242 0.000 0.789 184 S HN 1.457 nan 8.310 nan 0.000 0.513 185 G N 1.476 110.376 108.800 0.167 0.000 2.564 185 G HA2 0.177 4.136 3.960 -0.002 0.000 0.139 185 G HA3 0.177 4.136 3.960 -0.002 0.000 0.139 185 G C 0.135 175.139 174.900 0.173 0.000 1.147 185 G CA -0.211 44.877 45.100 -0.020 0.000 1.031 185 G HN 0.101 nan 8.290 nan 0.000 0.482 186 I N 0.175 120.811 120.570 0.110 0.000 2.151 186 I HA -0.068 4.101 4.170 -0.002 0.000 0.243 186 I C 1.837 178.281 176.117 0.545 0.000 1.080 186 I CA 2.997 64.536 61.300 0.399 0.000 1.339 186 I CB -1.472 36.572 38.000 0.074 0.000 1.039 186 I HN 0.727 nan 8.210 nan 0.000 0.409 187 H N 0.166 119.452 119.070 0.361 0.000 1.488 187 H HA -0.195 4.361 4.556 -0.002 0.000 0.090 187 H C 1.389 176.909 175.328 0.320 0.000 0.628 187 H CA 1.217 57.440 56.048 0.291 0.000 1.897 187 H CB -1.574 28.338 29.762 0.249 0.000 2.251 187 H HN 0.308 nan 8.280 nan 0.000 0.960 188 S N 1.523 117.457 115.700 0.389 0.000 2.629 188 S HA 0.317 4.786 4.470 -0.002 0.000 0.236 188 S C 0.189 174.947 174.600 0.263 0.000 1.010 188 S CA -0.355 57.967 58.200 0.202 0.000 0.981 188 S CB 0.831 64.086 63.200 0.091 0.000 0.919 188 S HN 0.406 nan 8.310 nan 0.000 0.514 189 N N 0.509 119.429 118.700 0.367 0.000 2.240 189 N HA 0.524 5.263 4.740 -0.002 0.000 0.302 189 N C 0.528 176.183 175.510 0.242 0.000 1.106 189 N CA 0.173 53.365 53.050 0.237 0.000 0.778 189 N CB 1.985 40.527 38.487 0.092 0.000 1.431 189 N HN 0.260 nan 8.380 nan 0.000 0.479 190 G N 0.261 109.104 108.800 0.072 0.000 2.232 190 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.226 190 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.226 190 G C 0.612 175.587 174.900 0.126 0.000 0.996 190 G CA -0.136 44.888 45.100 -0.127 0.000 0.626 190 G HN 0.575 nan 8.290 nan 0.000 0.509 191 Y N 1.583 121.966 120.300 0.138 0.000 2.425 191 Y HA -0.026 4.523 4.550 -0.001 0.000 0.285 191 Y C 2.956 178.897 175.900 0.068 0.000 1.170 191 Y CA 2.104 60.271 58.100 0.111 0.000 1.304 191 Y CB -0.081 38.414 38.460 0.058 0.000 0.972 191 Y HN 0.448 nan 8.280 nan 0.000 0.558 192 S N -0.799 114.994 115.700 0.155 0.000 2.406 192 S HA -0.065 4.404 4.470 -0.002 0.000 0.224 192 S C 1.964 176.610 174.600 0.077 0.000 1.030 192 S CA 0.302 58.558 58.200 0.093 0.000 0.958 192 S CB -0.238 62.995 63.200 0.056 0.000 0.811 192 S HN 0.420 nan 8.310 nan 0.000 0.489 193 L N 1.958 123.227 121.223 0.076 0.000 2.156 193 L HA 0.037 4.376 4.340 -0.002 0.000 0.208 193 L C 2.252 179.213 176.870 0.151 0.000 1.095 193 L CA 1.183 56.084 54.840 0.103 0.000 0.770 193 L CB -1.028 41.081 42.059 0.082 0.000 0.914 193 L HN 0.243 nan 8.230 nan 0.000 0.439 194 V N 0.087 120.103 119.914 0.170 0.000 2.252 194 V HA -0.331 3.788 4.120 -0.002 0.000 0.249 194 V C 2.745 178.858 176.094 0.033 0.000 1.056 194 V CA 2.071 64.411 62.300 0.066 0.000 1.022 194 V CB -0.725 31.058 31.823 -0.066 0.000 0.641 194 V HN 0.460 nan 8.190 nan 0.000 0.445 195 R N -0.063 120.468 120.500 0.052 0.000 2.070 195 R HA -0.161 4.178 4.340 -0.002 0.000 0.233 195 R C 2.499 178.822 176.300 0.039 0.000 1.137 195 R CA 1.656 57.785 56.100 0.047 0.000 0.945 195 R CB -0.180 30.159 30.300 0.064 0.000 0.845 195 R HN 0.498 nan 8.270 nan 0.000 0.430 196 K N -0.077 120.350 120.400 0.045 0.000 2.026 196 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 196 K C 2.104 178.723 176.600 0.030 0.000 1.048 196 K CA 1.480 57.788 56.287 0.036 0.000 0.929 196 K CB -0.289 32.233 32.500 0.037 0.000 0.713 196 K HN 0.071 nan 8.250 nan 0.000 0.439 197 V N 2.118 122.054 119.914 0.037 0.000 2.287 197 V HA -0.198 3.921 4.120 -0.002 0.000 0.248 197 V C 1.797 177.896 176.094 0.008 0.000 1.053 197 V CA 1.537 63.852 62.300 0.025 0.000 1.027 197 V CB -0.406 31.436 31.823 0.033 0.000 0.646 197 V HN 0.277 nan 8.190 nan 0.000 0.447 198 L N -0.000 121.226 121.223 0.005 0.000 3.073 198 L HA 0.344 4.683 4.340 -0.002 0.000 0.242 198 L C 1.070 177.944 176.870 0.006 0.000 1.317 198 L CA 0.031 54.868 54.840 -0.003 0.000 1.081 198 L CB -0.113 41.935 42.059 -0.018 0.000 1.456 198 L HN 0.316 nan 8.230 nan 0.000 0.525 199 L N -2.489 118.742 121.223 0.012 0.000 2.766 199 L HA 0.295 4.634 4.340 -0.002 0.000 0.241 199 L C 2.180 179.058 176.870 0.012 0.000 1.080 199 L CA 0.336 55.185 54.840 0.015 0.000 0.909 199 L CB -0.027 42.045 42.059 0.022 0.000 1.277 199 L HN 0.092 nan 8.230 nan 0.000 0.510 200 E N 1.445 121.652 120.200 0.012 0.000 2.274 200 E HA 0.113 4.462 4.350 -0.002 0.000 0.194 200 E C 1.329 177.932 176.600 0.004 0.000 0.996 200 E CA 1.239 57.645 56.400 0.009 0.000 0.840 200 E CB -0.173 29.534 29.700 0.010 0.000 0.772 200 E HN 0.872 nan 8.360 nan 0.000 0.491 201 D N -0.430 119.971 120.400 0.002 0.000 3.435 201 D HA 0.591 5.230 4.640 -0.002 0.000 0.209 201 D C 0.763 177.061 176.300 -0.003 0.000 1.157 201 D CA 0.249 54.247 54.000 -0.003 0.000 1.322 201 D CB 0.027 40.821 40.800 -0.009 0.000 0.924 201 D HN 0.160 nan 8.370 nan 0.000 0.180 217 L N 0.623 121.825 121.223 -0.036 0.000 1.941 217 L HA -0.189 4.150 4.340 -0.002 0.000 0.224 217 L C 2.120 178.971 176.870 -0.031 0.000 1.081 217 L CA 2.868 57.683 54.840 -0.042 0.000 0.784 217 L CB -1.018 41.020 42.059 -0.035 0.000 0.894 217 L HN 0.902 nan 8.230 nan 0.000 0.436 218 G N -1.372 107.419 108.800 -0.016 0.000 2.462 218 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.220 218 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.220 218 G C 1.468 176.366 174.900 -0.003 0.000 1.121 218 G CA 1.198 46.296 45.100 -0.003 0.000 0.758 218 G HN 0.601 nan 8.290 nan 0.000 0.559 219 E N 0.637 120.830 120.200 -0.013 0.000 2.208 219 E HA -0.011 4.338 4.350 -0.002 0.000 0.193 219 E C 2.070 178.664 176.600 -0.010 0.000 0.988 219 E CA 1.580 57.973 56.400 -0.012 0.000 0.828 219 E CB -0.454 nan 29.700 nan 0.000 0.763 219 E HN 0.671 nan 8.360 nan 0.000 0.478 220 E N -0.038 120.148 120.200 -0.022 0.000 2.112 220 E HA 0.039 4.388 4.350 -0.002 0.000 0.190 220 E C 1.859 178.454 176.600 -0.008 0.000 0.979 220 E CA 0.693 57.072 56.400 -0.036 0.000 0.814 220 E CB -0.169 29.483 29.700 -0.080 0.000 0.762 220 E HN 0.492 nan 8.360 nan 0.000 0.460 221 L N 0.227 121.460 121.223 0.016 0.000 2.554 221 L HA 0.054 4.393 4.340 -0.002 0.000 0.226 221 L C 1.233 178.229 176.870 0.211 0.000 1.137 221 L CA -0.046 54.866 54.840 0.120 0.000 0.863 221 L CB 0.095 42.211 42.059 0.095 0.000 0.985 221 L HN 0.234 nan 8.230 nan 0.000 0.451 222 L N -0.362 120.912 121.223 0.085 0.000 2.693 222 L HA 0.188 4.527 4.340 -0.002 0.000 0.235 222 L C 0.946 177.830 176.870 0.025 0.000 1.127 222 L CA 0.415 55.275 54.840 0.033 0.000 0.914 222 L CB -0.240 41.816 42.059 -0.005 0.000 1.193 222 L HN -0.027 nan 8.230 nan 0.000 0.502 223 K N 2.090 122.521 120.400 0.052 0.000 2.472 223 K HA 0.095 4.414 4.320 -0.002 0.000 0.280 223 K C -2.185 174.443 176.600 0.048 0.000 1.028 223 K CA -1.280 55.034 56.287 0.045 0.000 1.045 223 K CB 0.359 32.892 32.500 0.056 0.000 0.902 223 K HN 0.034 nan 8.250 nan 0.000 0.478 224 P HA 0.091 nan 4.420 nan 0.000 0.279 224 P C -0.638 176.601 177.300 -0.101 0.000 1.252 224 P CA -0.518 62.554 63.100 -0.047 0.000 0.811 224 P CB 0.585 32.243 31.700 -0.069 0.000 1.035 225 T N 1.112 115.537 114.554 -0.216 0.000 2.888 225 T HA 0.066 4.415 4.350 -0.002 0.000 0.301 225 T C 0.447 174.843 174.700 -0.506 0.000 1.001 225 T CA 0.136 61.878 62.100 -0.598 0.000 1.147 225 T CB -0.147 68.465 68.868 -0.427 0.000 0.931 225 T HN 0.150 nan 8.240 nan 0.000 0.541 226 K N 3.138 123.171 120.400 -0.612 0.000 2.355 226 K HA 0.287 4.606 4.320 -0.002 0.000 0.270 226 K C 0.191 176.445 176.600 -0.578 0.000 1.003 226 K CA -0.294 55.733 56.287 -0.433 0.000 0.957 226 K CB 0.143 32.439 32.500 -0.340 0.000 0.939 226 K HN 0.508 nan 8.250 nan 0.000 0.482 227 I N 3.052 123.302 120.570 -0.534 0.000 2.354 227 I HA 0.316 4.485 4.170 -0.002 0.000 0.292 227 I C -0.127 175.715 176.117 -0.459 0.000 0.989 227 I CA -0.399 60.665 61.300 -0.392 0.000 1.188 227 I CB 1.323 39.193 38.000 -0.217 0.000 1.342 227 I HN 0.753 nan 8.210 nan 0.000 0.457 228 Y N 3.978 124.257 120.300 -0.036 0.000 2.584 228 Y HA 0.160 4.709 4.550 -0.002 0.000 0.254 228 Y C 1.523 177.404 175.900 -0.031 0.000 1.177 228 Y CA -0.202 57.887 58.100 -0.018 0.000 1.216 228 Y CB 0.057 38.513 38.460 -0.007 0.000 1.172 228 Y HN 0.374 nan 8.280 nan 0.000 0.529 229 V N 0.432 120.378 119.914 0.053 0.000 2.233 229 V HA -0.345 3.774 4.120 -0.002 0.000 0.247 229 V C 2.200 178.313 176.094 0.031 0.000 1.050 229 V CA 2.147 64.462 62.300 0.026 0.000 1.010 229 V CB -0.347 31.469 31.823 -0.012 0.000 0.637 229 V HN 0.297 nan 8.190 nan 0.000 0.444 230 K N -0.184 120.229 120.400 0.020 0.000 1.985 230 K HA -0.134 4.185 4.320 -0.002 0.000 0.210 230 K C 0.051 176.675 176.600 0.041 0.000 1.047 230 K CA 2.065 58.367 56.287 0.025 0.000 0.932 230 K CB -1.367 31.142 32.500 0.015 0.000 0.716 230 K HN 0.414 nan 8.250 nan 0.000 0.439 231 P HA -0.186 nan 4.420 nan 0.000 0.217 231 P C 1.247 178.586 177.300 0.065 0.000 1.148 231 P CA 1.053 64.194 63.100 0.067 0.000 0.828 231 P CB 0.072 31.829 31.700 0.095 0.000 0.783 232 I N -1.263 119.346 120.570 0.065 0.000 2.163 232 I HA -0.171 3.998 4.170 -0.002 0.000 0.240 232 I C 2.451 178.590 176.117 0.038 0.000 1.081 232 I CA 1.048 62.375 61.300 0.045 0.000 1.353 232 I CB -1.706 36.314 38.000 0.032 0.000 1.054 232 I HN 0.000 nan 8.210 nan 0.000 0.407 233 L N 0.279 121.522 121.223 0.034 0.000 2.021 233 L HA -0.259 4.080 4.340 -0.002 0.000 0.215 233 L C 2.776 179.664 176.870 0.030 0.000 1.074 233 L CA 2.093 56.950 54.840 0.028 0.000 0.760 233 L CB -0.890 41.184 42.059 0.026 0.000 0.889 233 L HN 0.471 nan 8.230 nan 0.000 0.433 234 E N -0.259 119.963 120.200 0.036 0.000 2.285 234 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 234 E C 2.251 178.880 176.600 0.049 0.000 0.997 234 E CA 0.580 57.002 56.400 0.036 0.000 0.845 234 E CB -0.144 29.578 29.700 0.037 0.000 0.782 234 E HN 0.530 nan 8.360 nan 0.000 0.491 235 L N 0.771 122.032 121.223 0.063 0.000 2.005 235 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 235 L C 2.454 179.376 176.870 0.086 0.000 1.072 235 L CA 1.105 56.003 54.840 0.097 0.000 0.744 235 L CB -0.197 41.907 42.059 0.075 0.000 0.895 235 L HN 0.145 nan 8.230 nan 0.000 0.433 236 L N 0.645 121.899 121.223 0.051 0.000 2.191 236 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 236 L C 3.069 179.950 176.870 0.017 0.000 1.103 236 L CA 1.685 56.547 54.840 0.036 0.000 0.769 236 L CB -0.717 41.356 42.059 0.023 0.000 0.908 236 L HN 0.263 nan 8.230 nan 0.000 0.438 237 K N -0.285 120.121 120.400 0.011 0.000 2.211 237 K HA -0.137 4.182 4.320 -0.002 0.000 0.203 237 K C 1.616 178.189 176.600 -0.045 0.000 1.050 237 K CA 2.010 58.293 56.287 -0.008 0.000 0.945 237 K CB -0.785 31.715 32.500 0.000 0.000 0.732 237 K HN 0.517 nan 8.250 nan 0.000 0.451 238 N N -1.648 117.011 118.700 -0.068 0.000 2.571 238 N HA 0.167 4.906 4.740 -0.002 0.000 0.195 238 N C 0.213 175.491 175.510 -0.386 0.000 1.040 238 N CA 0.075 52.989 53.050 -0.228 0.000 0.890 238 N CB 0.450 38.803 38.487 -0.223 0.000 1.233 238 N HN 0.600 nan 8.380 nan 0.000 0.435 239 H N -0.363 118.709 119.070 0.004 0.000 2.710 239 H HA 0.370 4.925 4.556 -0.002 0.000 0.361 239 H C -0.895 174.433 175.328 -0.001 0.000 1.175 239 H CA -0.742 55.307 56.048 0.001 0.000 1.206 239 H CB 1.481 31.243 29.762 0.000 0.000 1.750 239 H HN -0.081 nan 8.280 nan 0.000 0.553 240 E N 1.089 121.372 120.200 0.140 0.000 2.003 240 E HA 0.191 4.540 4.350 -0.002 0.000 0.279 240 E C -0.988 175.646 176.600 0.058 0.000 1.132 240 E CA -0.276 56.166 56.400 0.070 0.000 0.888 240 E CB 0.396 30.126 29.700 0.050 0.000 1.056 240 E HN 0.211 nan 8.360 nan 0.000 0.399 241 V N 4.616 124.554 119.914 0.040 0.000 2.368 241 V HA 0.088 4.207 4.120 -0.002 0.000 0.266 241 V C 1.309 177.404 176.094 0.002 0.000 1.045 241 V CA 0.163 62.474 62.300 0.017 0.000 0.899 241 V CB 0.031 31.862 31.823 0.013 0.000 1.006 241 V HN 0.877 nan 8.190 nan 0.000 0.470 242 Y N 2.612 122.908 120.300 -0.007 0.000 2.314 242 Y HA 0.479 5.028 4.550 -0.002 0.000 0.293 242 Y C 1.214 177.103 175.900 -0.018 0.000 1.129 242 Y CA 0.504 58.597 58.100 -0.011 0.000 1.201 242 Y CB -0.024 nan 38.460 nan 0.000 0.999 242 Y HN 0.825 nan 8.280 nan 0.000 0.541 243 G N -1.297 107.488 108.800 -0.026 0.000 2.442 243 G HA2 0.509 4.468 3.960 -0.002 0.000 0.296 243 G HA3 0.509 4.468 3.960 -0.002 0.000 0.296 243 G C -1.269 173.603 174.900 -0.047 0.000 1.564 243 G CA -0.768 44.313 45.100 -0.033 0.000 0.828 243 G HN 0.335 nan 8.290 nan 0.000 0.571 244 M N 0.016 119.587 119.600 -0.049 0.000 2.593 244 M HA 0.807 5.286 4.480 -0.002 0.000 0.290 244 M C -0.309 175.953 176.300 -0.063 0.000 1.244 244 M CA -0.822 54.438 55.300 -0.066 0.000 0.857 244 M CB 2.742 35.307 32.600 -0.059 0.000 1.738 244 M HN 1.153 nan 8.290 nan 0.000 0.461 245 A N 0.469 123.238 122.820 -0.084 0.000 2.549 245 A HA 0.718 5.037 4.320 -0.002 0.000 0.297 245 A C -2.069 175.494 177.584 -0.035 0.000 1.061 245 A CA -0.533 51.467 52.037 -0.062 0.000 0.690 245 A CB 1.239 20.179 19.000 -0.100 0.000 1.287 245 A HN 0.856 nan 8.150 nan 0.000 0.402 246 H N 2.374 121.385 119.070 -0.098 0.000 2.541 246 H HA 0.521 5.076 4.556 -0.002 0.000 0.316 246 H C -0.719 174.580 175.328 -0.049 0.000 1.043 246 H CA -1.234 54.775 56.048 -0.066 0.000 1.232 246 H CB 0.581 30.343 29.762 -0.001 0.000 1.406 246 H HN 0.381 nan 8.280 nan 0.000 0.469 247 I N 7.149 127.610 120.570 -0.181 0.000 2.243 247 I HA 0.040 4.209 4.170 -0.002 0.000 0.297 247 I C 1.145 177.124 176.117 -0.230 0.000 1.161 247 I CA 0.248 61.435 61.300 -0.188 0.000 1.298 247 I CB -0.871 37.040 38.000 -0.148 0.000 1.475 247 I HN 0.748 nan 8.210 nan 0.000 0.561 248 T N 1.711 116.114 114.554 -0.252 0.000 3.066 248 T HA 0.385 4.735 4.350 -0.002 0.000 0.176 248 T C 1.464 176.123 174.700 -0.068 0.000 0.826 248 T CA 0.429 62.422 62.100 -0.177 0.000 1.280 248 T CB -0.751 67.986 68.868 -0.219 0.000 2.214 248 T HN 0.433 nan 8.240 nan 0.000 0.399 249 G N 1.694 110.461 108.800 -0.055 0.000 3.107 249 G HA2 0.051 4.010 3.960 -0.002 0.000 0.960 249 G HA3 0.051 4.010 3.960 -0.002 0.000 0.960 249 G C 0.660 175.539 174.900 -0.036 0.000 1.029 249 G CA 0.497 45.578 45.100 -0.032 0.000 0.787 249 G HN 1.249 nan 8.290 nan 0.000 1.039 250 G N -0.459 108.325 108.800 -0.026 0.000 3.058 250 G HA2 0.612 4.571 3.960 -0.002 0.000 0.316 250 G HA3 0.612 4.571 3.960 -0.002 0.000 0.316 250 G C 0.917 175.823 174.900 0.010 0.000 0.951 250 G CA 0.875 45.956 45.100 -0.032 0.000 1.535 250 G HN 1.946 nan 8.290 nan 0.000 0.500 251 G N 1.688 110.501 108.800 0.020 0.000 2.564 251 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.309 251 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.309 251 G C 0.873 175.925 174.900 0.255 0.000 1.320 251 G CA 0.347 45.522 45.100 0.124 0.000 0.941 251 G HN 0.332 nan 8.290 nan 0.000 0.543 252 F N 0.104 120.089 119.950 0.058 0.000 2.095 252 F HA -0.030 4.496 4.527 -0.002 0.000 0.298 252 F C 2.861 178.661 175.800 -0.001 0.000 1.104 252 F CA 1.722 59.742 58.000 0.034 0.000 1.232 252 F CB -1.214 37.844 39.000 0.097 0.000 0.987 252 F HN 0.499 nan 8.300 nan 0.000 0.475 253 I N 0.044 120.746 120.570 0.220 0.000 2.208 253 I HA -0.232 3.937 4.170 -0.002 0.000 0.245 253 I C 2.200 178.349 176.117 0.053 0.000 1.097 253 I CA 1.857 63.214 61.300 0.094 0.000 1.363 253 I CB -0.520 37.517 38.000 0.061 0.000 1.051 253 I HN 0.027 nan 8.210 nan 0.000 0.413 254 E N 1.156 121.386 120.200 0.050 0.000 2.015 254 E HA -0.167 4.182 4.350 -0.002 0.000 0.191 254 E C 2.049 178.653 176.600 0.006 0.000 0.991 254 E CA 1.511 57.922 56.400 0.018 0.000 0.802 254 E CB -0.538 29.167 29.700 0.008 0.000 0.759 254 E HN 0.648 nan 8.360 nan 0.000 0.447 255 N N 0.676 119.378 118.700 0.004 0.000 2.207 255 N HA -0.026 4.714 4.740 -0.002 0.000 0.182 255 N C 2.240 177.719 175.510 -0.051 0.000 1.020 255 N CA 0.612 53.645 53.050 -0.028 0.000 0.858 255 N CB -0.135 38.321 38.487 -0.051 0.000 0.991 255 N HN 0.164 nan 8.380 nan 0.000 0.427 256 I N 1.652 122.185 120.570 -0.062 0.000 2.142 256 I HA -0.163 4.006 4.170 -0.002 0.000 0.240 256 I C -0.716 175.369 176.117 -0.053 0.000 1.078 256 I CA 1.235 62.480 61.300 -0.092 0.000 1.343 256 I CB -1.504 36.430 38.000 -0.110 0.000 1.046 256 I HN 0.027 nan 8.210 nan 0.000 0.405 257 P HA -0.149 nan 4.420 nan 0.000 0.218 257 P C 1.752 179.038 177.300 -0.023 0.000 1.148 257 P CA 1.127 64.213 63.100 -0.022 0.000 0.822 257 P CB -0.144 31.549 31.700 -0.011 0.000 0.784 258 R N -0.233 120.254 120.500 -0.022 0.000 2.153 258 R HA -0.188 4.151 4.340 -0.002 0.000 0.252 258 R C 2.389 178.676 176.300 -0.022 0.000 1.158 258 R CA 1.980 58.068 56.100 -0.019 0.000 0.975 258 R CB -1.959 28.331 30.300 -0.018 0.000 0.871 258 R HN 0.498 nan 8.270 nan 0.000 0.450 259 M N -0.721 118.859 119.600 -0.032 0.000 2.435 259 M HA 0.197 4.676 4.480 -0.002 0.000 0.265 259 M C 0.410 176.693 176.300 -0.029 0.000 1.104 259 M CA 1.104 56.385 55.300 -0.032 0.000 1.140 259 M CB 0.011 32.584 32.600 -0.044 0.000 1.372 259 M HN 0.033 nan 8.290 nan 0.000 0.456 260 L N 3.817 125.022 121.223 -0.030 0.000 2.490 260 L HA 0.216 4.555 4.340 -0.002 0.000 0.274 260 L C -2.192 174.666 176.870 -0.019 0.000 1.201 260 L CA -1.494 53.331 54.840 -0.026 0.000 0.869 260 L CB -0.597 41.447 42.059 -0.025 0.000 1.123 260 L HN 0.094 nan 8.230 nan 0.000 0.484 261 P HA 0.195 nan 4.420 nan 0.000 0.279 261 P C -0.518 176.775 177.300 -0.012 0.000 1.252 261 P CA -0.796 62.296 63.100 -0.013 0.000 0.811 261 P CB 0.671 32.364 31.700 -0.012 0.000 1.035 262 E N 0.366 120.560 120.200 -0.010 0.000 2.459 262 E HA 0.185 4.534 4.350 -0.002 0.000 0.264 262 E C 1.160 177.754 176.600 -0.009 0.000 1.055 262 E CA 1.322 57.717 56.400 -0.009 0.000 0.957 262 E CB -0.455 29.241 29.700 -0.007 0.000 0.952 262 E HN 0.756 nan 8.360 nan 0.000 0.448 263 G N 1.697 110.492 108.800 -0.009 0.000 2.186 263 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.266 263 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.266 263 G C 0.093 174.988 174.900 -0.010 0.000 0.982 263 G CA 0.504 45.599 45.100 -0.009 0.000 0.670 263 G HN 0.392 nan 8.290 nan 0.000 0.533 264 I N -0.798 119.765 120.570 -0.011 0.000 2.846 264 I HA 0.965 5.134 4.170 -0.002 0.000 0.307 264 I C 0.896 177.004 176.117 -0.015 0.000 1.053 264 I CA -0.300 60.992 61.300 -0.013 0.000 1.050 264 I CB 1.542 39.533 38.000 -0.015 0.000 1.239 264 I HN 0.789 nan 8.210 nan 0.000 0.439 265 G N 0.417 109.207 108.800 -0.017 0.000 3.086 265 G HA2 0.906 4.865 3.960 -0.002 0.000 0.282 265 G HA3 0.906 4.865 3.960 -0.002 0.000 0.282 265 G C -1.242 173.645 174.900 -0.021 0.000 1.343 265 G CA -0.280 44.809 45.100 -0.018 0.000 0.895 265 G HN 1.533 nan 8.290 nan 0.000 0.557 266 A N -1.323 121.484 122.820 -0.021 0.000 2.541 266 A HA 0.723 5.042 4.320 -0.002 0.000 0.285 266 A C -0.625 176.949 177.584 -0.016 0.000 1.058 266 A CA 0.548 52.571 52.037 -0.023 0.000 0.886 266 A CB 0.590 19.570 19.000 -0.032 0.000 1.411 266 A HN 1.703 nan 8.150 nan 0.000 0.403 267 E N 2.938 123.133 120.200 -0.009 0.000 2.102 267 E HA 0.593 4.942 4.350 -0.002 0.000 0.263 267 E C -0.769 175.843 176.600 0.020 0.000 0.894 267 E CA -0.649 55.749 56.400 -0.003 0.000 0.746 267 E CB 0.824 30.521 29.700 -0.004 0.000 1.129 267 E HN 0.577 nan 8.360 nan 0.000 0.416 268 I N 2.109 122.700 120.570 0.035 0.000 2.371 268 I HA 0.157 4.326 4.170 -0.002 0.000 0.290 268 I C 0.851 177.040 176.117 0.120 0.000 1.028 268 I CA -1.167 60.199 61.300 0.109 0.000 1.345 268 I CB 1.330 39.444 38.000 0.190 0.000 1.407 268 I HN 0.678 nan 8.210 nan 0.000 0.501 269 E N 6.521 126.811 120.200 0.149 0.000 1.858 269 E HA 0.138 4.487 4.350 -0.002 0.000 0.267 269 E C -0.440 176.274 176.600 0.190 0.000 1.215 269 E CA -0.372 56.105 56.400 0.128 0.000 0.952 269 E CB 0.289 30.051 29.700 0.103 0.000 1.058 269 E HN 0.451 nan 8.360 nan 0.000 0.407 270 L N 3.312 124.619 121.223 0.139 0.000 2.584 270 L HA -0.006 4.333 4.340 -0.002 0.000 0.272 270 L C 1.222 178.081 176.870 -0.018 0.000 1.195 270 L CA 1.013 55.911 54.840 0.096 0.000 0.920 270 L CB 0.291 42.376 42.059 0.044 0.000 1.173 270 L HN 0.939 nan 8.230 nan 0.000 0.489 271 G N 1.619 110.333 108.800 -0.143 0.000 2.159 271 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.170 271 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.170 271 G C 0.695 175.573 174.900 -0.037 0.000 1.007 271 G CA 0.065 45.074 45.100 -0.151 0.000 0.672 271 G HN 0.783 nan 8.290 nan 0.000 0.507 272 S N -0.778 114.994 115.700 0.120 0.000 2.556 272 S HA 0.572 5.041 4.470 -0.002 0.000 0.216 272 S C 0.387 175.206 174.600 0.365 0.000 0.970 272 S CA 0.835 59.176 58.200 0.234 0.000 0.912 272 S CB -0.259 63.112 63.200 0.286 0.000 0.790 272 S HN 1.714 nan 8.310 nan 0.000 0.504 273 W N -0.522 120.820 121.300 0.069 0.000 3.074 273 W HA 0.649 5.308 4.660 -0.001 0.000 0.332 273 W C -1.399 175.158 176.519 0.064 0.000 1.253 273 W CA -1.183 56.205 57.345 0.072 0.000 1.180 273 W CB 0.697 30.216 29.460 0.099 0.000 1.445 273 W HN -0.226 nan 8.180 nan 0.000 0.573 274 K N 2.917 123.366 120.400 0.083 0.000 2.267 274 K HA 0.429 4.748 4.320 -0.002 0.000 0.282 274 K C -0.494 176.115 176.600 0.014 0.000 1.078 274 K CA -0.461 55.794 56.287 -0.054 0.000 0.903 274 K CB 0.428 32.951 32.500 0.040 0.000 1.111 274 K HN 0.514 nan 8.250 nan 0.000 0.475 275 I N 3.768 124.220 120.570 -0.196 0.000 2.474 275 I HA 0.014 4.183 4.170 -0.002 0.000 0.287 275 I C 0.452 176.610 176.117 0.068 0.000 1.048 275 I CA -0.495 60.815 61.300 0.017 0.000 1.383 275 I CB 1.170 39.084 38.000 -0.143 0.000 1.412 275 I HN 0.468 nan 8.210 nan 0.000 0.531 276 Q N 7.406 127.308 119.800 0.170 0.000 2.373 276 Q HA 0.113 4.452 4.340 -0.002 0.000 0.255 276 Q C -1.624 174.336 176.000 -0.066 0.000 0.980 276 Q CA -0.941 54.870 55.803 0.013 0.000 0.882 276 Q CB 0.279 28.942 28.738 -0.124 0.000 1.249 276 Q HN 0.314 nan 8.270 nan 0.000 0.438 277 P HA -0.191 nan 4.420 nan 0.000 0.218 277 P C 1.210 178.407 177.300 -0.172 0.000 1.148 277 P CA 1.716 64.750 63.100 -0.110 0.000 0.822 277 P CB -0.239 31.404 31.700 -0.095 0.000 0.784 278 I N -1.997 118.403 120.570 -0.285 0.000 2.127 278 I HA -0.275 3.894 4.170 -0.002 0.000 0.241 278 I C 2.298 178.167 176.117 -0.415 0.000 1.075 278 I CA 2.116 63.168 61.300 -0.414 0.000 1.334 278 I CB -2.116 35.503 38.000 -0.636 0.000 1.040 278 I HN -0.160 nan 8.210 nan 0.000 0.405 279 F N 1.833 121.638 119.950 -0.242 0.000 2.128 279 F HA -0.140 4.386 4.527 -0.002 0.000 0.295 279 F C 3.119 178.767 175.800 -0.254 0.000 1.100 279 F CA 1.861 59.665 58.000 -0.326 0.000 1.260 279 F CB -1.264 37.567 39.000 -0.283 0.000 1.009 279 F HN 0.372 nan 8.300 nan 0.000 0.476 280 S N 0.615 116.310 115.700 -0.009 0.000 2.402 280 S HA -0.238 4.231 4.470 -0.002 0.000 0.233 280 S C 2.039 176.596 174.600 -0.072 0.000 1.030 280 S CA 1.368 59.537 58.200 -0.052 0.000 1.003 280 S CB -1.148 62.017 63.200 -0.058 0.000 0.813 280 S HN 0.336 nan 8.310 nan 0.000 0.477 281 L N 1.683 122.847 121.223 -0.098 0.000 1.976 281 L HA 0.089 4.428 4.340 -0.002 0.000 0.209 281 L C 2.163 178.973 176.870 -0.100 0.000 1.071 281 L CA 1.755 56.534 54.840 -0.102 0.000 0.746 281 L CB -0.770 41.211 42.059 -0.130 0.000 0.890 281 L HN 0.393 nan 8.230 nan 0.000 0.432 282 L N -0.975 120.165 121.223 -0.138 0.000 2.362 282 L HA -0.115 4.224 4.340 -0.002 0.000 0.219 282 L C 2.664 179.489 176.870 -0.076 0.000 1.134 282 L CA 1.094 55.858 54.840 -0.126 0.000 0.807 282 L CB -1.396 40.532 42.059 -0.219 0.000 0.927 282 L HN 0.330 nan 8.230 nan 0.000 0.447 283 Q N 0.373 120.129 119.800 -0.074 0.000 2.084 283 Q HA -0.216 4.123 4.340 -0.002 0.000 0.202 283 Q C 2.617 178.600 176.000 -0.028 0.000 0.978 283 Q CA 2.018 57.796 55.803 -0.042 0.000 0.844 283 Q CB -0.260 28.450 28.738 -0.047 0.000 0.898 283 Q HN 0.793 nan 8.270 nan 0.000 0.426 284 E N -0.725 119.453 120.200 -0.036 0.000 2.014 284 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 284 E C 2.144 178.730 176.600 -0.023 0.000 0.980 284 E CA 1.248 57.631 56.400 -0.028 0.000 0.807 284 E CB -1.197 28.483 29.700 -0.033 0.000 0.770 284 E HN 0.444 nan 8.360 nan 0.000 0.451 285 V N 1.271 121.167 119.914 -0.030 0.000 2.233 285 V HA -0.233 3.886 4.120 -0.002 0.000 0.252 285 V C 2.783 178.870 176.094 -0.012 0.000 1.063 285 V CA 2.320 64.605 62.300 -0.025 0.000 1.032 285 V CB -1.060 30.742 31.823 -0.034 0.000 0.645 285 V HN 0.624 nan 8.190 nan 0.000 0.446 286 G N -1.494 107.302 108.800 -0.007 0.000 2.813 286 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.209 286 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.209 286 G C 0.602 175.508 174.900 0.010 0.000 1.150 286 G CA 0.034 45.139 45.100 0.008 0.000 0.785 286 G HN 0.597 nan 8.290 nan 0.000 0.535 287 K N -0.144 120.257 120.400 0.003 0.000 4.007 287 K HA -0.134 4.185 4.320 -0.002 0.000 0.279 287 K C -0.350 176.259 176.600 0.014 0.000 0.919 287 K CA 0.215 56.505 56.287 0.004 0.000 0.800 287 K CB -1.485 31.016 32.500 0.002 0.000 1.572 287 K HN 0.253 nan 8.250 nan 0.000 0.443 288 L N 0.621 121.857 121.223 0.020 0.000 2.358 288 L HA 0.379 4.718 4.340 -0.002 0.000 0.268 288 L C 0.741 177.630 176.870 0.032 0.000 1.032 288 L CA -0.837 54.025 54.840 0.036 0.000 0.805 288 L CB 1.510 43.609 42.059 0.066 0.000 1.253 288 L HN 0.229 nan 8.230 nan 0.000 0.452 289 E N 0.915 121.138 120.200 0.040 0.000 2.301 289 E HA 0.256 4.605 4.350 -0.002 0.000 0.275 289 E C 0.805 177.441 176.600 0.060 0.000 1.030 289 E CA 0.566 56.991 56.400 0.041 0.000 0.852 289 E CB 1.487 31.209 29.700 0.037 0.000 1.060 289 E HN 0.630 nan 8.360 nan 0.000 0.401 290 E N 3.989 124.231 120.200 0.069 0.000 2.045 290 E HA -0.342 4.007 4.350 -0.002 0.000 0.212 290 E C 1.991 178.726 176.600 0.226 0.000 1.039 290 E CA 3.181 59.658 56.400 0.129 0.000 0.860 290 E CB -1.572 28.209 29.700 0.134 0.000 0.776 290 E HN 0.640 nan 8.360 nan 0.000 0.467 291 K N 0.602 121.098 120.400 0.159 0.000 2.281 291 K HA -0.131 4.188 4.320 -0.002 0.000 0.203 291 K C 2.073 178.747 176.600 0.123 0.000 1.046 291 K CA 1.924 58.289 56.287 0.130 0.000 0.938 291 K CB -0.570 31.953 32.500 0.038 0.000 0.737 291 K HN 0.686 nan 8.250 nan 0.000 0.458 292 E N -0.343 119.913 120.200 0.094 0.000 2.028 292 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 292 E C 2.246 178.887 176.600 0.068 0.000 0.984 292 E CA 1.241 57.679 56.400 0.065 0.000 0.800 292 E CB -0.099 29.634 29.700 0.054 0.000 0.758 292 E HN 0.598 nan 8.360 nan 0.000 0.448 293 M N -0.382 119.274 119.600 0.093 0.000 2.213 293 M HA -0.121 4.358 4.480 -0.002 0.000 0.263 293 M C 1.648 177.944 176.300 -0.007 0.000 1.062 293 M CA 1.096 56.467 55.300 0.119 0.000 1.105 293 M CB -0.301 32.331 32.600 0.053 0.000 1.385 293 M HN 0.096 nan 8.290 nan 0.000 0.417 294 F N 0.810 120.716 119.950 -0.073 0.000 2.771 294 F HA -0.060 4.466 4.527 -0.002 0.000 0.299 294 F C 1.829 177.571 175.800 -0.096 0.000 1.177 294 F CA 0.798 58.697 58.000 -0.168 0.000 1.450 294 F CB -0.321 38.562 39.000 -0.194 0.000 1.114 294 F HN 0.219 nan 8.300 nan 0.000 0.587 295 N N -0.828 117.917 118.700 0.075 0.000 2.197 295 N HA 0.208 4.947 4.740 -0.002 0.000 0.228 295 N C 0.907 176.375 175.510 -0.071 0.000 1.212 295 N CA 0.360 53.426 53.050 0.028 0.000 0.883 295 N CB 0.473 38.976 38.487 0.027 0.000 1.107 295 N HN 0.226 nan 8.380 nan 0.000 0.519 296 I N -1.394 119.074 120.570 -0.169 0.000 3.990 296 I HA 0.256 4.425 4.170 -0.002 0.000 0.275 296 I C -0.540 175.309 176.117 -0.447 0.000 1.157 296 I CA 0.109 61.170 61.300 -0.398 0.000 1.338 296 I CB 0.288 37.869 38.000 -0.699 0.000 1.588 296 I HN -0.236 nan 8.210 nan 0.000 0.441 297 F N 3.059 122.929 119.950 -0.132 0.000 2.399 297 F HA 0.258 4.784 4.527 -0.002 0.000 0.334 297 F C 1.620 177.199 175.800 -0.368 0.000 1.097 297 F CA -1.065 56.787 58.000 -0.247 0.000 1.076 297 F CB 0.341 39.084 39.000 -0.429 0.000 1.162 297 F HN 0.069 nan 8.300 nan 0.000 0.495 298 N N 2.435 121.074 118.700 -0.101 0.000 2.364 298 N HA -0.197 4.542 4.740 -0.002 0.000 0.183 298 N C 0.397 175.720 175.510 -0.310 0.000 1.022 298 N CA 0.844 53.856 53.050 -0.063 0.000 0.883 298 N CB -0.083 38.392 38.487 -0.020 0.000 0.965 298 N HN 0.593 nan 8.380 nan 0.000 0.438 299 M N -0.473 118.485 119.600 -1.070 0.000 2.360 299 M HA -0.180 4.299 4.480 -0.002 0.000 0.202 299 M C 1.022 177.259 176.300 -0.106 0.000 0.390 299 M CA 0.979 55.661 55.300 -1.029 0.000 0.470 299 M CB -2.329 29.651 32.600 -1.034 0.000 1.637 299 M HN 0.660 nan 8.290 nan 0.000 0.885 300 G N -1.392 107.479 108.800 0.119 0.000 2.176 300 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.253 300 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.253 300 G C 0.095 175.152 174.900 0.263 0.000 0.979 300 G CA 0.164 45.559 45.100 0.492 0.000 0.641 300 G HN 0.690 nan 8.290 nan 0.000 0.530 301 I N 1.059 121.660 120.570 0.052 0.000 2.439 301 I HA 0.678 4.847 4.170 -0.002 0.000 0.285 301 I C 1.481 177.523 176.117 -0.125 0.000 1.021 301 I CA -0.032 61.188 61.300 -0.134 0.000 1.091 301 I CB 0.958 38.689 38.000 -0.448 0.000 1.242 301 I HN 0.451 nan 8.210 nan 0.000 0.439 302 G N 4.386 113.135 108.800 -0.086 0.000 2.494 302 G HA2 0.166 4.125 3.960 -0.002 0.000 0.216 302 G HA3 0.166 4.125 3.960 -0.002 0.000 0.216 302 G C 0.417 175.201 174.900 -0.193 0.000 1.140 302 G CA 0.344 45.437 45.100 -0.011 0.000 0.801 302 G HN 0.539 nan 8.290 nan 0.000 0.536 303 M N -0.108 119.243 119.600 -0.414 0.000 2.520 303 M HA 0.560 5.039 4.480 -0.002 0.000 0.280 303 M C -2.257 173.816 176.300 -0.380 0.000 1.232 303 M CA -0.579 54.471 55.300 -0.415 0.000 0.892 303 M CB 2.577 34.795 32.600 -0.636 0.000 1.728 303 M HN -0.191 nan 8.290 nan 0.000 0.475 304 V N 3.352 123.079 119.914 -0.312 0.000 2.577 304 V HA 0.717 4.836 4.120 -0.002 0.000 0.303 304 V C -1.035 174.946 176.094 -0.189 0.000 1.042 304 V CA -0.759 61.375 62.300 -0.276 0.000 0.872 304 V CB 1.730 33.355 31.823 -0.329 0.000 0.998 304 V HN 0.669 nan 8.190 nan 0.000 0.423 305 V N 3.724 123.548 119.914 -0.151 0.000 2.604 305 V HA 0.975 5.095 4.120 -0.002 0.000 0.305 305 V C 0.113 176.154 176.094 -0.089 0.000 1.043 305 V CA -0.303 61.934 62.300 -0.105 0.000 0.888 305 V CB 1.807 33.580 31.823 -0.083 0.000 0.995 305 V HN 1.190 nan 8.190 nan 0.000 0.429 306 A N 5.054 127.832 122.820 -0.070 0.000 2.301 306 A HA 0.909 5.228 4.320 -0.002 0.000 0.298 306 A C -0.088 177.469 177.584 -0.045 0.000 1.185 306 A CA 0.236 52.238 52.037 -0.058 0.000 0.830 306 A CB 0.707 19.677 19.000 -0.050 0.000 1.112 306 A HN 2.379 nan 8.150 nan 0.000 0.508 307 V N 1.305 121.193 119.914 -0.044 0.000 2.876 307 V HA 0.678 4.797 4.120 -0.002 0.000 0.312 307 V C 0.133 176.208 176.094 -0.032 0.000 1.085 307 V CA -1.273 61.003 62.300 -0.041 0.000 0.945 307 V CB 1.939 33.725 31.823 -0.061 0.000 1.017 307 V HN 0.703 nan 8.190 nan 0.000 0.428 308 K N 2.797 123.183 120.400 -0.023 0.000 2.363 308 K HA 0.173 4.492 4.320 -0.002 0.000 0.289 308 K C 0.998 177.587 176.600 -0.018 0.000 1.063 308 K CA 0.490 56.768 56.287 -0.014 0.000 0.967 308 K CB 0.967 33.466 32.500 -0.001 0.000 0.987 308 K HN 1.141 nan 8.250 nan 0.000 0.473 309 E N 2.243 122.433 120.200 -0.015 0.000 2.233 309 E HA -0.339 4.010 4.350 -0.002 0.000 0.210 309 E C 1.588 178.180 176.600 -0.013 0.000 1.046 309 E CA 2.477 58.869 56.400 -0.014 0.000 0.844 309 E CB -0.018 29.677 29.700 -0.008 0.000 0.741 309 E HN 0.699 nan 8.360 nan 0.000 0.465 310 E N -0.910 119.286 120.200 -0.008 0.000 2.478 310 E HA -0.078 4.272 4.350 -0.002 0.000 0.198 310 E C 0.880 177.475 176.600 -0.008 0.000 1.046 310 E CA 1.115 57.513 56.400 -0.003 0.000 0.870 310 E CB -0.248 29.456 29.700 0.006 0.000 0.818 310 E HN 0.485 nan 8.360 nan 0.000 0.527 311 D N -0.669 119.714 120.400 -0.027 0.000 2.473 311 D HA 0.371 5.010 4.640 -0.002 0.000 0.230 311 D C 1.839 178.065 176.300 -0.123 0.000 1.097 311 D CA 0.734 54.696 54.000 -0.063 0.000 0.861 311 D CB 0.033 40.800 40.800 -0.056 0.000 1.114 311 D HN 0.313 nan 8.370 nan 0.000 0.500 312 A N 1.379 124.147 122.820 -0.087 0.000 2.009 312 A HA -0.302 4.017 4.320 -0.002 0.000 0.222 312 A C 2.207 179.744 177.584 -0.079 0.000 1.175 312 A CA 1.957 53.944 52.037 -0.084 0.000 0.651 312 A CB -0.493 18.479 19.000 -0.048 0.000 0.815 312 A HN 0.203 nan 8.150 nan 0.000 0.459 313 K N -1.195 119.170 120.400 -0.059 0.000 1.978 313 K HA -0.077 4.242 4.320 -0.002 0.000 0.214 313 K C 2.173 178.745 176.600 -0.046 0.000 1.049 313 K CA 1.916 58.180 56.287 -0.038 0.000 0.939 313 K CB -1.908 30.581 32.500 -0.019 0.000 0.721 313 K HN 0.883 nan 8.250 nan 0.000 0.441 314 D N 1.043 121.404 120.400 -0.065 0.000 2.249 314 D HA 0.147 4.786 4.640 -0.002 0.000 0.205 314 D C 1.774 178.013 176.300 -0.102 0.000 0.962 314 D CA 1.048 55.024 54.000 -0.041 0.000 0.860 314 D CB -0.417 40.397 40.800 0.024 0.000 0.955 314 D HN 0.464 nan 8.370 nan 0.000 0.505 315 I N -1.548 118.848 120.570 -0.290 0.000 2.353 315 I HA -0.111 4.058 4.170 -0.002 0.000 0.248 315 I C 2.296 178.346 176.117 -0.112 0.000 1.119 315 I CA 0.834 61.948 61.300 -0.311 0.000 1.417 315 I CB -0.201 37.495 38.000 -0.507 0.000 1.078 315 I HN 0.126 nan 8.210 nan 0.000 0.421 316 V N 2.177 122.037 119.914 -0.089 0.000 2.324 316 V HA -0.349 3.771 4.120 -0.002 0.000 0.250 316 V C 3.500 179.589 176.094 -0.009 0.000 1.060 316 V CA 2.889 65.168 62.300 -0.036 0.000 1.042 316 V CB -1.402 30.407 31.823 -0.024 0.000 0.650 316 V HN 0.706 nan 8.190 nan 0.000 0.450 317 R N -0.392 120.102 120.500 -0.010 0.000 2.070 317 R HA -0.172 4.167 4.340 -0.002 0.000 0.233 317 R C 2.160 178.476 176.300 0.027 0.000 1.137 317 R CA 2.012 58.120 56.100 0.013 0.000 0.945 317 R CB -1.415 28.895 30.300 0.017 0.000 0.845 317 R HN 0.458 nan 8.270 nan 0.000 0.430 318 L N 0.771 122.014 121.223 0.034 0.000 1.990 318 L HA -0.112 4.227 4.340 -0.002 0.000 0.213 318 L C 2.455 179.356 176.870 0.051 0.000 1.072 318 L CA 2.085 56.963 54.840 0.063 0.000 0.755 318 L CB -0.641 41.485 42.059 0.113 0.000 0.889 318 L HN 0.436 nan 8.230 nan 0.000 0.432 319 L N -0.598 120.648 121.223 0.039 0.000 2.093 319 L HA -0.149 4.190 4.340 -0.002 0.000 0.208 319 L C 2.564 179.464 176.870 0.050 0.000 1.085 319 L CA 1.018 55.886 54.840 0.046 0.000 0.755 319 L CB -0.763 41.319 42.059 0.038 0.000 0.904 319 L HN 0.293 nan 8.230 nan 0.000 0.435 320 E N -0.112 120.113 120.200 0.042 0.000 2.153 320 E HA -0.217 4.132 4.350 -0.002 0.000 0.194 320 E C 1.955 178.580 176.600 0.042 0.000 0.988 320 E CA 0.707 57.134 56.400 0.044 0.000 0.811 320 E CB -0.152 29.571 29.700 0.038 0.000 0.746 320 E HN 0.415 nan 8.360 nan 0.000 0.466 321 E N 0.524 120.748 120.200 0.041 0.000 2.409 321 E HA -0.135 4.214 4.350 -0.002 0.000 0.198 321 E C 1.181 177.805 176.600 0.039 0.000 1.024 321 E CA 0.586 57.009 56.400 0.039 0.000 0.861 321 E CB 0.248 29.972 29.700 0.041 0.000 0.788 321 E HN 0.137 nan 8.360 nan 0.000 0.521 322 Q N -1.436 118.391 119.800 0.044 0.000 2.282 322 Q HA 0.188 4.527 4.340 -0.002 0.000 0.206 322 Q C 0.770 176.796 176.000 0.043 0.000 0.878 322 Q CA 0.641 56.471 55.803 0.045 0.000 0.944 322 Q CB 1.068 29.838 28.738 0.054 0.000 1.100 322 Q HN 0.304 nan 8.270 nan 0.000 0.509 323 G N -0.156 108.671 108.800 0.045 0.000 2.132 323 G HA2 -0.206 3.754 3.960 -0.002 0.000 0.234 323 G HA3 -0.206 3.754 3.960 -0.002 0.000 0.234 323 G C -0.077 174.858 174.900 0.058 0.000 0.989 323 G CA -0.007 45.118 45.100 0.043 0.000 0.676 323 G HN 0.153 nan 8.290 nan 0.000 0.522 324 E N 0.420 120.666 120.200 0.076 0.000 2.250 324 E HA 0.571 4.920 4.350 -0.002 0.000 0.269 324 E C 0.207 176.868 176.600 0.102 0.000 1.018 324 E CA -0.131 56.336 56.400 0.112 0.000 0.873 324 E CB 0.978 30.762 29.700 0.139 0.000 1.134 324 E HN 0.163 nan 8.360 nan 0.000 0.403 325 T N 0.892 115.521 114.554 0.124 0.000 3.145 325 T HA 0.536 4.885 4.350 -0.002 0.000 0.348 325 T C 0.095 174.849 174.700 0.091 0.000 1.299 325 T CA -0.636 61.529 62.100 0.108 0.000 1.037 325 T CB 0.359 69.305 68.868 0.129 0.000 1.122 325 T HN 0.406 nan 8.240 nan 0.000 0.600 326 A N 3.773 126.633 122.820 0.066 0.000 2.302 326 A HA 0.851 5.170 4.320 -0.002 0.000 0.285 326 A C 0.427 178.040 177.584 0.049 0.000 1.105 326 A CA -0.685 51.376 52.037 0.039 0.000 0.816 326 A CB 0.694 19.707 19.000 0.022 0.000 1.067 326 A HN 0.726 nan 8.150 nan 0.000 0.489 327 R N 0.120 120.642 120.500 0.037 0.000 2.664 327 R HA 0.253 4.592 4.340 -0.002 0.000 0.260 327 R C -1.718 174.606 176.300 0.039 0.000 1.062 327 R CA -0.682 55.454 56.100 0.061 0.000 0.902 327 R CB 1.691 32.067 30.300 0.126 0.000 1.258 327 R HN 0.543 nan 8.270 nan 0.000 0.465 328 I N 3.558 124.157 120.570 0.048 0.000 2.293 328 I HA 0.135 4.304 4.170 -0.002 0.000 0.299 328 I C 1.876 178.036 176.117 0.071 0.000 1.153 328 I CA -0.019 61.301 61.300 0.034 0.000 1.302 328 I CB -0.286 37.730 38.000 0.026 0.000 1.460 328 I HN 0.678 nan 8.210 nan 0.000 0.552 329 I N 2.802 123.404 120.570 0.054 0.000 2.546 329 I HA 0.149 4.318 4.170 -0.002 0.000 0.255 329 I C 1.375 177.558 176.117 0.111 0.000 1.163 329 I CA 1.467 62.826 61.300 0.098 0.000 1.457 329 I CB 0.211 38.182 38.000 -0.049 0.000 1.092 329 I HN 0.789 nan 8.210 nan 0.000 0.434 330 G N -0.920 107.911 108.800 0.052 0.000 2.367 330 G HA2 0.314 4.273 3.960 -0.002 0.000 0.272 330 G HA3 0.314 4.273 3.960 -0.002 0.000 0.272 330 G C -1.341 173.565 174.900 0.009 0.000 1.271 330 G CA -0.577 44.549 45.100 0.042 0.000 0.893 330 G HN 0.027 nan 8.290 nan 0.000 0.485 331 R N -1.905 118.596 120.500 0.002 0.000 2.781 331 R HA 0.825 5.164 4.340 -0.002 0.000 0.269 331 R C -0.439 175.852 176.300 -0.015 0.000 1.025 331 R CA -0.023 56.071 56.100 -0.010 0.000 0.914 331 R CB 1.243 31.541 30.300 -0.004 0.000 1.236 331 R HN 1.003 nan 8.270 nan 0.000 0.465 332 T N 1.165 115.708 114.554 -0.019 0.000 2.897 332 T HA 0.559 4.908 4.350 -0.002 0.000 0.294 332 T C -0.221 174.470 174.700 -0.014 0.000 1.004 332 T CA -0.166 61.922 62.100 -0.020 0.000 1.106 332 T CB 0.696 69.550 68.868 -0.022 0.000 0.949 332 T HN 0.397 nan 8.240 nan 0.000 0.520 333 V N 2.397 122.303 119.914 -0.014 0.000 3.167 333 V HA 0.520 4.639 4.120 -0.002 0.000 0.310 333 V C -0.574 175.513 176.094 -0.012 0.000 1.207 333 V CA -1.251 61.042 62.300 -0.011 0.000 1.059 333 V CB 2.125 33.941 31.823 -0.010 0.000 1.079 333 V HN 0.816 nan 8.190 nan 0.000 0.446 334 Q N 0.948 120.742 119.800 -0.010 0.000 2.368 334 Q HA 0.693 5.032 4.340 -0.002 0.000 0.256 334 Q C -0.191 175.803 176.000 -0.010 0.000 0.980 334 Q CA 0.329 56.126 55.803 -0.010 0.000 0.887 334 Q CB 1.272 30.006 28.738 -0.008 0.000 1.221 334 Q HN 1.131 nan 8.270 nan 0.000 0.458 335 G N 2.257 111.051 108.800 -0.011 0.000 2.600 335 G HA2 0.496 4.455 3.960 -0.002 0.000 0.072 335 G HA3 0.496 4.455 3.960 -0.002 0.000 0.072 335 G C -1.615 173.278 174.900 -0.012 0.000 1.051 335 G CA 0.012 45.106 45.100 -0.011 0.000 1.230 335 G HN 1.185 nan 8.290 nan 0.000 0.547 336 A N -1.149 121.663 122.820 -0.013 0.000 2.528 336 A HA 0.882 5.201 4.320 -0.002 0.000 0.306 336 A C 0.442 178.017 177.584 -0.015 0.000 1.042 336 A CA 1.328 53.357 52.037 -0.013 0.000 0.950 336 A CB 0.530 19.524 19.000 -0.011 0.000 1.374 336 A HN 2.788 nan 8.150 nan 0.000 0.387 337 G N -0.205 108.586 108.800 -0.016 0.000 2.416 337 G HA2 0.420 4.379 3.960 -0.002 0.000 0.203 337 G HA3 0.420 4.379 3.960 -0.002 0.000 0.203 337 G C -0.471 174.417 174.900 -0.021 0.000 1.227 337 G CA 0.187 45.277 45.100 -0.017 0.000 1.041 337 G HN 1.938 nan 8.290 nan 0.000 0.546 338 V N 0.000 119.897 119.914 -0.029 0.000 2.409 338 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 338 V CA 0.000 62.275 62.300 -0.043 0.000 1.235 338 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 338 V HN 0.000 nan 8.190 nan 0.000 0.556