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 1vr6_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHMIVVL KPGSTEEDIR KVVKLAESYN LKCHISKGQE RTVIGIIGDD DATA SEQUENCE RYVVADKFES LDCVESVVRV LKPYKLVSRE FHPEDTVIDL GDVKIGNGYF DATA SEQUENCE TIIAGPCSVE GREMLMETAH FLSELGVKVL RGGAYKPRTS PYSFQGLGEK DATA SEQUENCE GLEYLREAAD KYGMYVVTEA LGEDDLPKVA EYADIIQIGA RNAQNFRLLS DATA SEQUENCE KAGSYNKPVL LKRGFMNTIE EFLLSAEYIA NSGNTKIILC ERGIRTFEKA DATA SEQUENCE TRNTLDISAV PIIRKESHLP ILVDPSHSGG RRDLVIPLSR AAIAVGAHGI DATA SEQUENCE IVEVHPEPEK ALSDGKQSLD FELFKELVQE MKKLADALGV KVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -4 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.195 175.328 -0.222 0.000 0.993 -4 H CA 0.000 55.997 56.048 -0.085 0.000 1.023 -4 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 -3 H N 1.567 120.623 119.070 -0.023 0.000 2.846 -3 H HA 0.109 4.665 4.556 0.001 0.000 0.278 -3 H C 0.186 175.304 175.328 -0.350 0.000 1.117 -3 H CA -0.119 55.778 56.048 -0.252 0.000 1.406 -3 H CB 0.336 29.883 29.762 -0.357 0.000 1.445 -3 H HN 0.411 nan 8.280 nan 0.000 0.469 -2 H N 3.643 122.593 119.070 -0.200 0.000 2.722 -2 H HA 0.123 4.679 4.556 0.001 0.000 0.328 -2 H C -0.446 174.711 175.328 -0.285 0.000 1.067 -2 H CA -0.142 55.802 56.048 -0.173 0.000 1.447 -2 H CB 0.206 29.916 29.762 -0.088 0.000 1.469 -2 H HN 0.654 nan 8.280 nan 0.000 0.544 -1 H N 4.232 123.026 119.070 -0.460 0.000 2.492 -1 H HA 0.247 4.804 4.556 0.001 0.000 0.345 -1 H C -0.622 174.475 175.328 -0.385 0.000 1.136 -1 H CA -0.517 55.355 56.048 -0.293 0.000 1.202 -1 H CB 1.205 30.869 29.762 -0.162 0.000 1.524 -1 H HN 0.788 nan 8.280 nan 0.000 0.506 0 H N 2.501 121.494 119.070 -0.129 0.000 3.181 0 H HA 0.370 4.926 4.556 0.001 0.000 0.331 0 H C -1.122 174.165 175.328 -0.068 0.000 0.988 0 H CA -0.453 55.534 56.048 -0.102 0.000 1.449 0 H CB 0.870 30.603 29.762 -0.049 0.000 1.749 0 H HN 0.462 nan 8.280 nan 0.000 0.501 1 M N 4.449 124.124 119.600 0.124 0.000 2.619 1 M HA 0.437 4.917 4.480 0.001 0.000 0.297 1 M C -1.273 175.021 176.300 -0.011 0.000 1.229 1 M CA -1.114 54.180 55.300 -0.009 0.000 0.860 1 M CB 2.647 35.160 32.600 -0.146 0.000 1.741 1 M HN 0.367 nan 8.290 nan 0.000 0.462 2 I N 2.484 123.026 120.570 -0.046 0.000 2.410 2 I HA 0.411 4.582 4.170 0.001 0.000 0.286 2 I C -0.754 175.323 176.117 -0.066 0.000 1.009 2 I CA -0.690 60.586 61.300 -0.040 0.000 1.111 2 I CB 1.507 39.495 38.000 -0.022 0.000 1.262 2 I HN 0.343 nan 8.210 nan 0.000 0.443 3 V N 7.259 127.121 119.914 -0.086 0.000 2.370 3 V HA 0.417 4.537 4.120 0.001 0.000 0.283 3 V C 0.139 176.216 176.094 -0.028 0.000 1.023 3 V CA -0.675 61.580 62.300 -0.075 0.000 0.857 3 V CB 2.167 33.911 31.823 -0.133 0.000 0.985 3 V HN 0.412 nan 8.190 nan 0.000 0.443 4 V N 6.616 126.526 119.914 -0.007 0.000 2.398 4 V HA 0.453 4.574 4.120 0.001 0.000 0.286 4 V C 0.028 176.129 176.094 0.012 0.000 1.026 4 V CA -0.528 61.773 62.300 0.002 0.000 0.868 4 V CB 1.589 33.414 31.823 0.004 0.000 0.982 4 V HN 0.612 nan 8.190 nan 0.000 0.443 5 L N 4.103 125.333 121.223 0.012 0.000 2.357 5 L HA 0.480 4.820 4.340 0.001 0.000 0.273 5 L C 0.616 177.495 176.870 0.014 0.000 1.080 5 L CA -0.746 54.104 54.840 0.017 0.000 0.803 5 L CB 1.109 43.177 42.059 0.016 0.000 1.174 5 L HN 0.579 nan 8.230 nan 0.000 0.443 6 K N 2.535 122.945 120.400 0.016 0.000 2.440 6 K HA 0.106 4.426 4.320 0.001 0.000 0.270 6 K C -2.214 174.392 176.600 0.010 0.000 0.980 6 K CA -1.281 55.014 56.287 0.013 0.000 0.953 6 K CB -0.008 32.500 32.500 0.014 0.000 0.925 6 K HN 0.321 nan 8.250 nan 0.000 0.497 7 P HA -0.038 nan 4.420 nan 0.000 0.268 7 P C 0.471 177.775 177.300 0.006 0.000 1.205 7 P CA 0.401 63.504 63.100 0.006 0.000 0.771 7 P CB 0.690 32.394 31.700 0.006 0.000 0.858 8 G N 1.497 110.300 108.800 0.004 0.000 2.176 8 G HA2 -0.223 3.738 3.960 0.001 0.000 0.253 8 G HA3 -0.223 3.738 3.960 0.001 0.000 0.253 8 G C 0.287 175.189 174.900 0.004 0.000 0.979 8 G CA -0.034 45.068 45.100 0.004 0.000 0.641 8 G HN 0.600 nan 8.290 nan 0.000 0.530 9 S N 1.249 116.952 115.700 0.006 0.000 2.562 9 S HA 0.537 5.007 4.470 0.001 0.000 0.281 9 S C 0.953 175.556 174.600 0.004 0.000 1.333 9 S CA 0.532 58.736 58.200 0.007 0.000 1.052 9 S CB 1.177 64.383 63.200 0.010 0.000 0.884 9 S HN 1.117 nan 8.310 nan 0.000 0.506 10 T N -0.081 114.476 114.554 0.005 0.000 2.884 10 T HA 0.403 4.754 4.350 0.001 0.000 0.277 10 T C 1.031 175.732 174.700 0.002 0.000 0.976 10 T CA -0.687 61.415 62.100 0.002 0.000 0.956 10 T CB 0.584 69.453 68.868 0.002 0.000 1.113 10 T HN 0.414 nan 8.240 nan 0.000 0.554 11 E N -0.021 120.179 120.200 -0.000 0.000 2.209 11 E HA -0.099 4.252 4.350 0.001 0.000 0.196 11 E C 2.261 178.862 176.600 0.002 0.000 0.993 11 E CA 1.375 57.774 56.400 -0.001 0.000 0.819 11 E CB -0.445 29.253 29.700 -0.003 0.000 0.745 11 E HN 0.643 nan 8.360 nan 0.000 0.477 12 E N -0.161 120.040 120.200 0.002 0.000 2.152 12 E HA -0.126 4.224 4.350 0.001 0.000 0.192 12 E C 1.325 177.930 176.600 0.008 0.000 0.983 12 E CA 1.174 57.576 56.400 0.003 0.000 0.818 12 E CB -0.310 29.390 29.700 0.002 0.000 0.758 12 E HN 0.442 nan 8.360 nan 0.000 0.467 13 D N 0.011 120.417 120.400 0.010 0.000 2.117 13 D HA -0.066 4.575 4.640 0.001 0.000 0.197 13 D C 2.054 178.369 176.300 0.025 0.000 0.987 13 D CA 1.172 55.183 54.000 0.017 0.000 0.829 13 D CB -0.300 40.510 40.800 0.016 0.000 0.961 13 D HN 0.374 nan 8.370 nan 0.000 0.460 14 I N 0.855 121.436 120.570 0.017 0.000 2.163 14 I HA -0.258 3.912 4.170 0.001 0.000 0.243 14 I C 2.623 178.755 176.117 0.026 0.000 1.085 14 I CA 1.095 62.406 61.300 0.018 0.000 1.347 14 I CB -0.124 37.877 38.000 0.002 0.000 1.044 14 I HN -0.101 nan 8.210 nan 0.000 0.408 15 R N 0.565 121.075 120.500 0.017 0.000 2.105 15 R HA -0.188 4.153 4.340 0.001 0.000 0.239 15 R C 2.337 178.652 176.300 0.025 0.000 1.135 15 R CA 1.306 57.416 56.100 0.017 0.000 0.967 15 R CB -0.261 30.044 30.300 0.008 0.000 0.861 15 R HN 0.365 nan 8.270 nan 0.000 0.442 16 K N 0.178 120.592 120.400 0.024 0.000 2.032 16 K HA -0.132 4.189 4.320 0.001 0.000 0.209 16 K C 2.091 178.724 176.600 0.054 0.000 1.048 16 K CA 1.520 57.820 56.287 0.023 0.000 0.927 16 K CB -0.106 32.404 32.500 0.017 0.000 0.712 16 K HN 0.018 nan 8.250 nan 0.000 0.441 17 V N 0.897 120.867 119.914 0.094 0.000 2.261 17 V HA -0.243 3.878 4.120 0.001 0.000 0.246 17 V C 2.358 178.580 176.094 0.214 0.000 1.047 17 V CA 1.573 63.992 62.300 0.198 0.000 1.015 17 V CB -0.405 31.524 31.823 0.178 0.000 0.642 17 V HN 0.082 nan 8.190 nan 0.000 0.446 18 V N 0.356 120.341 119.914 0.118 0.000 2.252 18 V HA -0.327 3.794 4.120 0.001 0.000 0.249 18 V C 2.975 179.122 176.094 0.088 0.000 1.056 18 V CA 2.972 65.327 62.300 0.093 0.000 1.022 18 V CB -1.315 30.536 31.823 0.047 0.000 0.641 18 V HN 0.682 nan 8.190 nan 0.000 0.445 19 K N -0.304 120.127 120.400 0.052 0.000 2.074 19 K HA -0.240 4.081 4.320 0.001 0.000 0.209 19 K C 2.075 178.680 176.600 0.008 0.000 1.048 19 K CA 2.200 58.498 56.287 0.019 0.000 0.926 19 K CB -1.075 31.423 32.500 -0.004 0.000 0.713 19 K HN 0.392 nan 8.250 nan 0.000 0.444 20 L N 0.319 121.557 121.223 0.026 0.000 2.017 20 L HA 0.050 4.391 4.340 0.001 0.000 0.208 20 L C 2.804 179.750 176.870 0.126 0.000 1.073 20 L CA 2.340 57.166 54.840 -0.024 0.000 0.745 20 L CB -0.874 41.111 42.059 -0.123 0.000 0.894 20 L HN 0.423 nan 8.230 nan 0.000 0.432 21 A N -0.680 122.343 122.820 0.338 0.000 1.883 21 A HA -0.267 4.053 4.320 0.001 0.000 0.217 21 A C 2.144 179.850 177.584 0.204 0.000 1.186 21 A CA 2.025 54.299 52.037 0.396 0.000 0.624 21 A CB -0.760 18.404 19.000 0.273 0.000 0.822 21 A HN 0.643 nan 8.150 nan 0.000 0.444 22 E N 0.215 120.480 120.200 0.107 0.000 2.153 22 E HA -0.157 4.194 4.350 0.001 0.000 0.194 22 E C 2.243 178.846 176.600 0.004 0.000 0.988 22 E CA 1.348 57.779 56.400 0.052 0.000 0.811 22 E CB -0.228 29.489 29.700 0.029 0.000 0.746 22 E HN 0.826 nan 8.360 nan 0.000 0.466 23 S N -0.023 115.634 115.700 -0.072 0.000 2.453 23 S HA -0.126 4.345 4.470 0.001 0.000 0.231 23 S C 1.325 175.758 174.600 -0.278 0.000 1.005 23 S CA 0.609 58.678 58.200 -0.218 0.000 0.949 23 S CB -0.182 62.797 63.200 -0.368 0.000 0.774 23 S HN 0.245 nan 8.310 nan 0.000 0.510 24 Y N 1.475 121.786 120.300 0.019 0.000 2.524 24 Y HA 0.418 4.968 4.550 0.001 0.000 0.266 24 Y C 0.785 176.713 175.900 0.048 0.000 1.180 24 Y CA -1.185 56.929 58.100 0.023 0.000 1.244 24 Y CB -0.504 37.961 38.460 0.010 0.000 1.125 24 Y HN 0.186 nan 8.280 nan 0.000 0.524 25 N N 0.472 119.264 118.700 0.152 0.000 2.747 25 N HA -0.186 4.555 4.740 0.001 0.000 0.249 25 N C -1.271 174.312 175.510 0.121 0.000 1.107 25 N CA 0.614 53.735 53.050 0.118 0.000 0.707 25 N CB -1.362 37.197 38.487 0.120 0.000 1.054 25 N HN 0.315 nan 8.380 nan 0.000 0.555 26 L N -1.601 119.697 121.223 0.125 0.000 2.334 26 L HA 0.750 5.091 4.340 0.001 0.000 0.272 26 L C 0.903 177.808 176.870 0.059 0.000 1.020 26 L CA -0.778 54.114 54.840 0.086 0.000 0.812 26 L CB 1.349 43.458 42.059 0.083 0.000 1.264 26 L HN 0.086 nan 8.230 nan 0.000 0.439 27 K N 0.324 120.740 120.400 0.026 0.000 2.156 27 K HA 0.687 5.008 4.320 0.001 0.000 0.254 27 K C -0.926 175.681 176.600 0.012 0.000 0.950 27 K CA -0.478 55.823 56.287 0.022 0.000 0.849 27 K CB 1.372 33.882 32.500 0.016 0.000 1.100 27 K HN 0.715 nan 8.250 nan 0.000 0.434 28 C N 1.862 121.180 119.300 0.029 0.000 2.493 28 C HA 0.682 5.143 4.460 0.001 0.000 0.326 28 C C -0.293 174.745 174.990 0.081 0.000 1.200 28 C CA -0.750 58.286 59.018 0.030 0.000 1.739 28 C CB 0.786 28.536 27.740 0.016 0.000 2.300 28 C HN 0.956 nan 8.230 nan 0.000 0.500 29 H N 1.811 120.871 119.070 -0.017 0.000 2.609 29 H HA 0.577 5.133 4.556 0.001 0.000 0.344 29 H C -1.472 173.854 175.328 -0.004 0.000 1.040 29 H CA -0.404 55.641 56.048 -0.006 0.000 1.216 29 H CB 1.042 30.803 29.762 -0.002 0.000 1.529 29 H HN 0.652 nan 8.280 nan 0.000 0.519 30 I N 3.724 123.978 120.570 -0.525 0.000 2.321 30 I HA 0.069 4.240 4.170 0.001 0.000 0.291 30 I C 0.306 176.186 176.117 -0.395 0.000 0.998 30 I CA -0.321 60.785 61.300 -0.324 0.000 1.227 30 I CB 1.657 39.547 38.000 -0.183 0.000 1.368 30 I HN 0.365 nan 8.210 nan 0.000 0.466 31 S N 6.716 122.302 115.700 -0.190 0.000 2.520 31 S HA 0.349 4.820 4.470 0.001 0.000 0.324 31 S C -0.223 174.345 174.600 -0.052 0.000 1.069 31 S CA -0.784 57.360 58.200 -0.093 0.000 1.121 31 S CB 0.207 63.409 63.200 0.004 0.000 0.971 31 S HN 0.477 nan 8.310 nan 0.000 0.463 32 K N 4.148 124.519 120.400 -0.048 0.000 2.184 32 K HA 0.273 4.594 4.320 0.001 0.000 0.259 32 K C 0.858 177.450 176.600 -0.013 0.000 1.119 32 K CA -0.358 55.911 56.287 -0.028 0.000 0.991 32 K CB 0.595 33.077 32.500 -0.029 0.000 1.522 32 K HN 0.716 nan 8.250 nan 0.000 0.405 33 G N 0.828 109.624 108.800 -0.006 0.000 2.651 33 G HA2 0.114 4.075 3.960 0.001 0.000 0.260 33 G HA3 0.114 4.075 3.960 0.001 0.000 0.260 33 G C 1.008 175.908 174.900 0.000 0.000 1.216 33 G CA -0.126 44.974 45.100 0.001 0.000 0.913 33 G HN 0.591 nan 8.290 nan 0.000 0.535 34 Q N -0.916 118.886 119.800 0.003 0.000 2.119 34 Q HA -0.013 4.328 4.340 0.001 0.000 0.201 34 Q C 2.153 178.154 176.000 0.002 0.000 0.972 34 Q CA 2.124 57.928 55.803 0.002 0.000 0.847 34 Q CB -0.497 28.243 28.738 0.003 0.000 0.903 34 Q HN 0.832 nan 8.270 nan 0.000 0.433 35 E N -1.317 118.885 120.200 0.003 0.000 2.201 35 E HA 0.105 4.455 4.350 0.001 0.000 0.193 35 E C 0.109 176.711 176.600 0.003 0.000 0.957 35 E CA -0.062 56.340 56.400 0.004 0.000 0.858 35 E CB 0.689 30.392 29.700 0.004 0.000 0.816 35 E HN 0.167 nan 8.360 nan 0.000 0.475 36 R N 0.687 121.189 120.500 0.003 0.000 2.604 36 R HA 0.329 4.669 4.340 0.001 0.000 0.281 36 R C -0.994 175.305 176.300 -0.001 0.000 1.020 36 R CA -0.352 55.749 56.100 0.002 0.000 0.899 36 R CB 1.865 32.167 30.300 0.004 0.000 1.205 36 R HN -0.089 nan 8.270 nan 0.000 0.450 37 T N 1.856 116.408 114.554 -0.003 0.000 2.780 37 T HA 0.393 4.743 4.350 0.001 0.000 0.294 37 T C -0.003 174.692 174.700 -0.008 0.000 0.949 37 T CA -0.249 61.846 62.100 -0.010 0.000 1.074 37 T CB 0.932 69.794 68.868 -0.011 0.000 0.910 37 T HN 0.127 nan 8.240 nan 0.000 0.501 38 V N 5.155 125.061 119.914 -0.013 0.000 2.588 38 V HA 0.515 4.636 4.120 0.001 0.000 0.304 38 V C -0.350 175.733 176.094 -0.018 0.000 1.042 38 V CA -0.860 61.434 62.300 -0.009 0.000 0.877 38 V CB 1.804 33.630 31.823 0.005 0.000 0.996 38 V HN 0.780 nan 8.190 nan 0.000 0.425 39 I N 3.687 124.243 120.570 -0.024 0.000 2.410 39 I HA 0.534 4.704 4.170 0.001 0.000 0.286 39 I C 0.781 176.881 176.117 -0.027 0.000 1.009 39 I CA -0.458 60.823 61.300 -0.033 0.000 1.111 39 I CB 1.821 39.794 38.000 -0.044 0.000 1.262 39 I HN 0.717 nan 8.210 nan 0.000 0.443 40 G N 7.083 115.901 108.800 0.030 0.000 2.390 40 G HA2 0.665 4.626 3.960 0.001 0.000 0.270 40 G HA3 0.665 4.626 3.960 0.001 0.000 0.270 40 G C -0.621 174.276 174.900 -0.005 0.000 1.211 40 G CA -0.262 44.868 45.100 0.050 0.000 0.842 40 G HN 0.540 nan 8.290 nan 0.000 0.519 41 I N 2.021 122.558 120.570 -0.054 0.000 2.478 41 I HA 0.401 4.572 4.170 0.001 0.000 0.287 41 I C -0.912 175.128 176.117 -0.129 0.000 1.042 41 I CA -0.716 60.515 61.300 -0.115 0.000 1.067 41 I CB 2.045 39.891 38.000 -0.256 0.000 1.233 41 I HN 0.359 nan 8.210 nan 0.000 0.431 42 I N 5.291 125.770 120.570 -0.152 0.000 2.686 42 I HA 0.958 5.128 4.170 0.001 0.000 0.295 42 I C -0.182 175.862 176.117 -0.122 0.000 1.114 42 I CA 0.158 61.309 61.300 -0.249 0.000 1.038 42 I CB 2.018 39.779 38.000 -0.399 0.000 1.238 42 I HN 0.689 nan 8.210 nan 0.000 0.420 43 G N 4.872 113.586 108.800 -0.144 0.000 2.333 43 G HA2 0.293 4.254 3.960 0.001 0.000 0.288 43 G HA3 0.293 4.254 3.960 0.001 0.000 0.288 43 G C -2.288 172.648 174.900 0.059 0.000 1.286 43 G CA -0.733 44.371 45.100 0.007 0.000 0.865 43 G HN 0.538 nan 8.290 nan 0.000 0.506 44 D N 0.328 120.827 120.400 0.164 0.000 2.619 44 D HA 0.675 5.315 4.640 0.001 0.000 0.241 44 D C -0.025 176.431 176.300 0.260 0.000 1.087 44 D CA 0.756 54.888 54.000 0.219 0.000 0.851 44 D CB 1.695 42.635 40.800 0.235 0.000 1.474 44 D HN 0.956 nan 8.370 nan 0.000 0.478 45 D N -0.433 120.151 120.400 0.308 0.000 2.768 45 D HA 0.359 4.999 4.640 0.001 0.000 0.327 45 D C 0.530 177.004 176.300 0.289 0.000 1.302 45 D CA -0.485 53.684 54.000 0.281 0.000 0.897 45 D CB 1.136 42.106 40.800 0.283 0.000 1.420 45 D HN 0.221 nan 8.370 nan 0.000 0.494 46 R N -1.554 119.089 120.500 0.239 0.000 2.175 46 R HA 0.310 4.650 4.340 0.001 0.000 0.202 46 R C 1.371 177.812 176.300 0.236 0.000 1.018 46 R CA 0.852 57.101 56.100 0.248 0.000 1.029 46 R CB -0.014 30.372 30.300 0.142 0.000 0.959 46 R HN 0.724 nan 8.270 nan 0.000 0.480 47 Y N 1.364 121.731 120.300 0.112 0.000 2.357 47 Y HA 0.359 4.910 4.550 0.001 0.000 0.340 47 Y C 0.783 176.543 175.900 -0.232 0.000 1.260 47 Y CA -1.154 56.907 58.100 -0.065 0.000 1.425 47 Y CB 0.282 38.675 38.460 -0.112 0.000 1.326 47 Y HN -0.198 nan 8.280 nan 0.000 0.580 48 V N 3.019 122.756 119.914 -0.294 0.000 2.530 48 V HA 0.331 4.452 4.120 0.001 0.000 0.282 48 V C 1.136 177.020 176.094 -0.349 0.000 1.048 48 V CA 0.693 62.817 62.300 -0.294 0.000 0.997 48 V CB 0.765 32.460 31.823 -0.213 0.000 0.987 48 V HN 1.307 nan 8.190 nan 0.000 0.477 49 V N 1.587 121.276 119.914 -0.377 0.000 3.497 49 V HA 0.339 4.459 4.120 0.001 0.000 0.272 49 V C 1.833 177.880 176.094 -0.080 0.000 1.474 49 V CA 0.966 63.017 62.300 -0.414 0.000 1.025 49 V CB 0.059 31.488 31.823 -0.656 0.000 0.820 49 V HN 0.738 nan 8.190 nan 0.000 0.437 50 A N 2.679 125.486 122.820 -0.022 0.000 1.908 50 A HA -0.239 4.081 4.320 0.001 0.000 0.218 50 A C 2.009 179.655 177.584 0.103 0.000 1.181 50 A CA 2.238 54.333 52.037 0.096 0.000 0.627 50 A CB -0.890 18.129 19.000 0.032 0.000 0.818 50 A HN 0.818 nan 8.150 nan 0.000 0.445 51 D N -0.145 120.263 120.400 0.012 0.000 2.149 51 D HA -0.217 4.423 4.640 0.001 0.000 0.198 51 D C 1.499 177.785 176.300 -0.024 0.000 0.990 51 D CA 1.607 55.605 54.000 -0.003 0.000 0.839 51 D CB -0.418 40.365 40.800 -0.030 0.000 0.948 51 D HN 0.240 nan 8.370 nan 0.000 0.460 52 K N 0.211 120.559 120.400 -0.087 0.000 2.063 52 K HA -0.055 4.265 4.320 0.001 0.000 0.208 52 K C 2.061 178.503 176.600 -0.263 0.000 1.048 52 K CA 0.947 57.115 56.287 -0.197 0.000 0.928 52 K CB -0.851 31.460 32.500 -0.315 0.000 0.713 52 K HN 0.234 nan 8.250 nan 0.000 0.442 53 F N 1.265 121.199 119.950 -0.025 0.000 2.146 53 F HA -0.081 4.446 4.527 0.001 0.000 0.298 53 F C 1.993 177.787 175.800 -0.010 0.000 1.096 53 F CA 1.176 59.169 58.000 -0.012 0.000 1.275 53 F CB -0.384 38.603 39.000 -0.022 0.000 1.008 53 F HN 0.113 nan 8.300 nan 0.000 0.480 54 E N -0.694 119.595 120.200 0.148 0.000 2.209 54 E HA -0.204 4.146 4.350 0.001 0.000 0.196 54 E C 2.231 178.854 176.600 0.039 0.000 0.993 54 E CA 1.222 57.669 56.400 0.078 0.000 0.819 54 E CB -0.325 29.407 29.700 0.054 0.000 0.745 54 E HN 0.196 nan 8.360 nan 0.000 0.477 55 S N 0.112 115.818 115.700 0.011 0.000 2.453 55 S HA 0.000 4.471 4.470 0.001 0.000 0.231 55 S C 0.797 175.394 174.600 -0.005 0.000 1.005 55 S CA 0.059 58.255 58.200 -0.008 0.000 0.949 55 S CB 0.006 63.186 63.200 -0.033 0.000 0.774 55 S HN 0.087 nan 8.310 nan 0.000 0.510 56 L N 2.215 123.441 121.223 0.004 0.000 2.410 56 L HA 0.160 4.500 4.340 0.001 0.000 0.273 56 L C 1.038 177.920 176.870 0.019 0.000 1.152 56 L CA -0.641 54.204 54.840 0.008 0.000 0.855 56 L CB 0.496 42.572 42.059 0.028 0.000 1.129 56 L HN 0.063 nan 8.230 nan 0.000 0.463 57 D N 1.191 121.598 120.400 0.011 0.000 2.182 57 D HA -0.162 4.479 4.640 0.001 0.000 0.201 57 D C 1.804 178.115 176.300 0.018 0.000 0.986 57 D CA 1.334 55.341 54.000 0.012 0.000 0.847 57 D CB -0.049 40.755 40.800 0.006 0.000 0.942 57 D HN 0.801 nan 8.370 nan 0.000 0.467 58 C N -0.810 118.504 119.300 0.024 0.000 2.697 58 C HA 0.358 4.819 4.460 0.001 0.000 0.267 58 C C 0.856 175.867 174.990 0.035 0.000 1.278 58 C CA -0.802 58.232 59.018 0.026 0.000 1.708 58 C CB -0.841 26.915 27.740 0.026 0.000 1.860 58 C HN -0.167 nan 8.230 nan 0.000 0.589 59 V N 2.126 122.067 119.914 0.045 0.000 2.406 59 V HA 0.185 4.306 4.120 0.001 0.000 0.272 59 V C 1.206 177.323 176.094 0.039 0.000 1.043 59 V CA 0.394 62.727 62.300 0.055 0.000 0.915 59 V CB 1.202 33.079 31.823 0.091 0.000 0.988 59 V HN 0.521 nan 8.190 nan 0.000 0.466 60 E N 3.318 123.536 120.200 0.031 0.000 2.042 60 E HA 0.004 4.354 4.350 0.001 0.000 0.189 60 E C 0.725 177.339 176.600 0.024 0.000 0.974 60 E CA 0.984 57.397 56.400 0.023 0.000 0.806 60 E CB 0.449 30.159 29.700 0.017 0.000 0.769 60 E HN 0.825 nan 8.360 nan 0.000 0.451 61 S N -1.120 114.594 115.700 0.023 0.000 2.607 61 S HA 0.556 5.026 4.470 0.001 0.000 0.273 61 S C -1.026 173.585 174.600 0.019 0.000 1.148 61 S CA -1.055 57.157 58.200 0.021 0.000 0.833 61 S CB 2.261 65.469 63.200 0.014 0.000 1.130 61 S HN -0.049 nan 8.310 nan 0.000 0.470 62 V N 1.771 121.695 119.914 0.017 0.000 2.444 62 V HA 0.488 4.609 4.120 0.001 0.000 0.294 62 V C -0.663 175.426 176.094 -0.008 0.000 1.022 62 V CA -0.676 61.624 62.300 -0.000 0.000 0.850 62 V CB 1.599 33.435 31.823 0.021 0.000 0.992 62 V HN 0.836 nan 8.190 nan 0.000 0.426 63 V N 5.715 125.615 119.914 -0.022 0.000 2.406 63 V HA 0.423 4.543 4.120 0.001 0.000 0.272 63 V C 0.391 176.467 176.094 -0.030 0.000 1.043 63 V CA -0.688 61.599 62.300 -0.022 0.000 0.915 63 V CB 0.942 32.749 31.823 -0.027 0.000 0.988 63 V HN 0.792 nan 8.190 nan 0.000 0.466 64 R N 3.289 123.777 120.500 -0.020 0.000 2.216 64 R HA 0.344 4.684 4.340 0.001 0.000 0.332 64 R C 0.652 176.929 176.300 -0.038 0.000 1.056 64 R CA -0.384 55.705 56.100 -0.019 0.000 0.901 64 R CB 1.378 31.676 30.300 -0.003 0.000 1.039 64 R HN 0.587 nan 8.270 nan 0.000 0.456 65 V N 4.256 124.132 119.914 -0.063 0.000 2.649 65 V HA -0.028 4.093 4.120 0.001 0.000 0.248 65 V C 0.841 176.887 176.094 -0.080 0.000 1.054 65 V CA 1.117 63.345 62.300 -0.121 0.000 1.073 65 V CB -0.195 31.444 31.823 -0.307 0.000 0.699 65 V HN 0.542 nan 8.190 nan 0.000 0.463 66 L N 1.208 122.408 121.223 -0.038 0.000 2.334 66 L HA 0.429 4.770 4.340 0.001 0.000 0.275 66 L C 0.308 177.130 176.870 -0.080 0.000 1.036 66 L CA -0.772 54.047 54.840 -0.035 0.000 0.807 66 L CB 1.112 43.182 42.059 0.018 0.000 1.231 66 L HN 0.147 nan 8.230 nan 0.000 0.438 67 K N 1.823 122.126 120.400 -0.161 0.000 2.355 67 K HA 0.201 4.521 4.320 0.001 0.000 0.270 67 K C -2.079 174.333 176.600 -0.314 0.000 1.003 67 K CA -1.159 54.938 56.287 -0.316 0.000 0.957 67 K CB 0.838 32.961 32.500 -0.627 0.000 0.939 67 K HN 0.344 nan 8.250 nan 0.000 0.482 68 P HA -0.024 nan 4.420 nan 0.000 0.245 68 P C -0.665 176.621 177.300 -0.024 0.000 1.206 68 P CA 0.515 63.574 63.100 -0.069 0.000 0.781 68 P CB -0.074 31.652 31.700 0.042 0.000 0.994 69 Y N -1.802 118.513 120.300 0.024 0.000 2.446 69 Y HA 0.664 5.215 4.550 0.001 0.000 0.338 69 Y C 1.194 177.081 175.900 -0.021 0.000 1.055 69 Y CA -1.156 56.945 58.100 0.002 0.000 1.101 69 Y CB 1.457 39.918 38.460 0.002 0.000 1.221 69 Y HN -0.364 nan 8.280 nan 0.000 0.460 70 K N 1.530 121.958 120.400 0.047 0.000 2.494 70 K HA 0.301 4.622 4.320 0.001 0.000 0.201 70 K C 1.262 177.816 176.600 -0.077 0.000 1.338 70 K CA 0.164 56.391 56.287 -0.099 0.000 0.935 70 K CB 0.138 32.432 32.500 -0.343 0.000 1.514 70 K HN 0.867 nan 8.250 nan 0.000 0.490 71 L N 2.120 123.268 121.223 -0.125 0.000 2.079 71 L HA -0.114 4.227 4.340 0.001 0.000 0.210 71 L C 2.140 179.217 176.870 0.344 0.000 1.081 71 L CA 1.487 56.359 54.840 0.055 0.000 0.752 71 L CB -0.320 41.755 42.059 0.028 0.000 0.896 71 L HN 0.225 nan 8.230 nan 0.000 0.433 72 V N -3.633 116.395 119.914 0.189 0.000 3.623 72 V HA 0.105 4.226 4.120 0.001 0.000 0.271 72 V C 1.129 177.251 176.094 0.046 0.000 1.248 72 V CA -0.007 62.283 62.300 -0.016 0.000 1.156 72 V CB -0.606 31.097 31.823 -0.200 0.000 0.870 72 V HN 0.359 nan 8.190 nan 0.000 0.453 73 S N 0.061 115.982 115.700 0.368 0.000 2.562 73 S HA 0.405 4.876 4.470 0.001 0.000 0.275 73 S C 0.935 175.823 174.600 0.480 0.000 1.281 73 S CA -0.297 58.152 58.200 0.414 0.000 1.045 73 S CB 1.608 65.044 63.200 0.394 0.000 0.962 73 S HN 0.479 nan 8.310 nan 0.000 0.503 74 R N 1.329 122.045 120.500 0.360 0.000 2.148 74 R HA -0.083 4.258 4.340 0.001 0.000 0.227 74 R C 2.131 178.575 176.300 0.241 0.000 1.103 74 R CA 1.599 57.891 56.100 0.320 0.000 0.983 74 R CB -0.258 30.174 30.300 0.220 0.000 0.874 74 R HN 0.943 nan 8.270 nan 0.000 0.451 75 E N -0.697 119.638 120.200 0.225 0.000 2.077 75 E HA -0.224 4.126 4.350 0.001 0.000 0.193 75 E C 1.468 178.190 176.600 0.203 0.000 0.989 75 E CA 1.268 57.771 56.400 0.171 0.000 0.800 75 E CB -0.082 29.704 29.700 0.143 0.000 0.746 75 E HN 0.322 nan 8.360 nan 0.000 0.452 76 F N -0.047 119.971 119.950 0.114 0.000 2.234 76 F HA -0.044 4.483 4.527 0.001 0.000 0.296 76 F C 1.210 177.071 175.800 0.102 0.000 1.089 76 F CA 1.018 59.076 58.000 0.096 0.000 1.343 76 F CB 0.406 39.477 39.000 0.118 0.000 1.040 76 F HN -0.025 nan 8.300 nan 0.000 0.498 77 H N 1.801 120.837 119.070 -0.055 0.000 2.448 77 H HA 0.303 4.860 4.556 0.001 0.000 0.237 77 H C -2.212 173.013 175.328 -0.171 0.000 1.391 77 H CA -2.324 53.537 56.048 -0.311 0.000 1.477 77 H CB 0.812 30.266 29.762 -0.513 0.000 1.520 77 H HN 0.012 nan 8.280 nan 0.000 0.502 78 P HA -0.134 nan 4.420 nan 0.000 0.218 78 P C 0.538 177.856 177.300 0.029 0.000 1.148 78 P CA 0.786 63.895 63.100 0.014 0.000 0.822 78 P CB 0.464 32.139 31.700 -0.041 0.000 0.784 79 E N 1.267 121.406 120.200 -0.101 0.000 2.376 79 E HA -0.017 4.333 4.350 0.001 0.000 0.266 79 E C -0.419 176.287 176.600 0.178 0.000 1.009 79 E CA -0.558 55.828 56.400 -0.022 0.000 0.902 79 E CB -0.001 29.607 29.700 -0.153 0.000 0.972 79 E HN -0.011 nan 8.360 nan 0.000 0.439 80 D N 3.385 123.872 120.400 0.145 0.000 2.533 80 D HA -0.024 4.616 4.640 0.001 0.000 0.236 80 D C -0.614 175.785 176.300 0.164 0.000 1.137 80 D CA 0.676 54.769 54.000 0.155 0.000 0.867 80 D CB 0.747 41.602 40.800 0.092 0.000 1.170 80 D HN 0.278 nan 8.370 nan 0.000 0.474 81 T N 2.011 116.666 114.554 0.169 0.000 2.794 81 T HA 0.337 4.687 4.350 0.001 0.000 0.296 81 T C -0.000 174.711 174.700 0.018 0.000 0.949 81 T CA -0.428 61.737 62.100 0.108 0.000 1.101 81 T CB 0.631 69.576 68.868 0.128 0.000 0.905 81 T HN -0.022 nan 8.240 nan 0.000 0.516 82 V N 5.735 125.658 119.914 0.016 0.000 2.444 82 V HA 0.380 4.501 4.120 0.001 0.000 0.294 82 V C -0.196 175.876 176.094 -0.037 0.000 1.022 82 V CA -0.984 61.307 62.300 -0.015 0.000 0.850 82 V CB 1.670 33.511 31.823 0.029 0.000 0.992 82 V HN 0.728 nan 8.190 nan 0.000 0.426 83 I N 3.763 124.291 120.570 -0.071 0.000 2.337 83 I HA 0.310 4.481 4.170 0.001 0.000 0.291 83 I C -0.024 176.014 176.117 -0.133 0.000 1.046 83 I CA 0.092 61.340 61.300 -0.086 0.000 1.324 83 I CB 1.034 38.980 38.000 -0.090 0.000 1.409 83 I HN 0.585 nan 8.210 nan 0.000 0.494 84 D N 7.131 127.457 120.400 -0.123 0.000 2.412 84 D HA 0.271 4.911 4.640 0.001 0.000 0.224 84 D C 0.797 176.987 176.300 -0.183 0.000 1.093 84 D CA -0.332 53.575 54.000 -0.154 0.000 0.850 84 D CB 1.229 41.968 40.800 -0.102 0.000 1.046 84 D HN 0.402 nan 8.370 nan 0.000 0.507 85 L N 2.592 123.632 121.223 -0.305 0.000 2.492 85 L HA 0.252 4.592 4.340 0.001 0.000 0.223 85 L C 1.748 178.441 176.870 -0.296 0.000 1.132 85 L CA 0.517 55.072 54.840 -0.475 0.000 0.850 85 L CB -0.030 41.358 42.059 -1.118 0.000 0.966 85 L HN 0.705 nan 8.230 nan 0.000 0.454 86 G N -0.382 108.336 108.800 -0.136 0.000 3.038 86 G HA2 -0.224 3.737 3.960 0.001 0.000 0.197 86 G HA3 -0.224 3.737 3.960 0.001 0.000 0.197 86 G C 0.442 175.376 174.900 0.056 0.000 1.925 86 G CA 0.058 45.175 45.100 0.027 0.000 1.405 86 G HN 0.192 nan 8.290 nan 0.000 0.524 87 D N 0.597 121.101 120.400 0.174 0.000 2.369 87 D HA 0.464 5.104 4.640 0.001 0.000 0.211 87 D C 0.191 176.542 176.300 0.086 0.000 1.077 87 D CA 0.533 54.624 54.000 0.152 0.000 0.842 87 D CB 1.882 42.808 40.800 0.210 0.000 0.947 87 D HN 0.346 nan 8.370 nan 0.000 0.509 88 V N 0.641 120.543 119.914 -0.020 0.000 2.808 88 V HA 0.311 4.431 4.120 0.001 0.000 0.308 88 V C -0.536 175.402 176.094 -0.260 0.000 1.099 88 V CA -0.882 61.350 62.300 -0.112 0.000 0.920 88 V CB 3.116 34.912 31.823 -0.044 0.000 1.014 88 V HN -0.250 nan 8.190 nan 0.000 0.425 89 K N 4.421 124.585 120.400 -0.393 0.000 2.270 89 K HA 0.718 5.038 4.320 0.001 0.000 0.255 89 K C -1.294 175.099 176.600 -0.345 0.000 0.936 89 K CA -0.558 55.458 56.287 -0.452 0.000 0.809 89 K CB 2.540 34.581 32.500 -0.765 0.000 1.131 89 K HN 0.510 nan 8.250 nan 0.000 0.427 90 I N 2.540 122.994 120.570 -0.193 0.000 2.382 90 I HA 0.517 4.688 4.170 0.001 0.000 0.285 90 I C 0.312 176.385 176.117 -0.072 0.000 1.007 90 I CA -0.211 61.033 61.300 -0.093 0.000 1.142 90 I CB 1.459 39.406 38.000 -0.090 0.000 1.289 90 I HN 0.888 nan 8.210 nan 0.000 0.453 91 G N 3.025 111.813 108.800 -0.019 0.000 2.346 91 G HA2 0.074 4.034 3.960 0.001 0.000 0.294 91 G HA3 0.074 4.034 3.960 0.001 0.000 0.294 91 G C -0.557 174.360 174.900 0.029 0.000 1.294 91 G CA -0.521 44.452 45.100 -0.212 0.000 0.962 91 G HN 0.747 nan 8.290 nan 0.000 0.508 92 N N -0.292 118.362 118.700 -0.076 0.000 2.132 92 N HA 0.454 5.194 4.740 0.001 0.000 0.280 92 N C 2.034 177.624 175.510 0.133 0.000 1.318 92 N CA 2.139 55.281 53.050 0.154 0.000 0.822 92 N CB 0.096 nan 38.487 nan 0.000 1.058 92 N HN 2.723 nan 8.380 nan 0.000 0.489 93 G N -0.214 108.641 108.800 0.091 0.000 2.234 93 G HA2 -0.180 3.781 3.960 0.001 0.000 0.235 93 G HA3 -0.180 3.781 3.960 0.001 0.000 0.235 93 G C -0.020 174.708 174.900 -0.287 0.000 0.997 93 G CA 0.616 45.623 45.100 -0.154 0.000 0.623 93 G HN 0.925 nan 8.290 nan 0.000 0.514 94 Y N -0.899 119.504 120.300 0.172 0.000 2.567 94 Y HA 0.767 5.318 4.550 0.001 0.000 0.333 94 Y C -0.292 175.778 175.900 0.282 0.000 1.106 94 Y CA -1.419 56.787 58.100 0.176 0.000 1.157 94 Y CB 1.529 40.055 38.460 0.110 0.000 1.277 94 Y HN 0.143 nan 8.280 nan 0.000 0.490 95 F N 0.879 120.981 119.950 0.253 0.000 2.612 95 F HA 0.480 5.008 4.527 0.001 0.000 0.332 95 F C -0.929 174.965 175.800 0.156 0.000 1.167 95 F CA -0.518 57.586 58.000 0.173 0.000 0.970 95 F CB 1.127 40.189 39.000 0.102 0.000 1.234 95 F HN 0.355 nan 8.300 nan 0.000 0.453 96 T N 7.275 121.691 114.554 -0.230 0.000 2.767 96 T HA 0.546 4.897 4.350 0.001 0.000 0.284 96 T C -0.059 174.491 174.700 -0.250 0.000 0.973 96 T CA -0.347 61.679 62.100 -0.125 0.000 0.996 96 T CB 0.990 69.815 68.868 -0.072 0.000 0.927 96 T HN 0.374 nan 8.240 nan 0.000 0.456 97 I N 4.317 124.853 120.570 -0.056 0.000 2.321 97 I HA 0.413 4.583 4.170 0.001 0.000 0.291 97 I C -0.211 175.951 176.117 0.076 0.000 0.998 97 I CA -0.614 60.702 61.300 0.028 0.000 1.227 97 I CB 0.927 39.024 38.000 0.163 0.000 1.368 97 I HN 0.437 nan 8.210 nan 0.000 0.466 98 I N 6.085 126.692 120.570 0.062 0.000 2.404 98 I HA 0.733 4.904 4.170 0.001 0.000 0.293 98 I C 0.045 176.205 176.117 0.072 0.000 0.992 98 I CA -0.312 61.027 61.300 0.066 0.000 1.149 98 I CB 1.761 39.788 38.000 0.045 0.000 1.315 98 I HN 0.636 nan 8.210 nan 0.000 0.446 99 A N 4.175 127.009 122.820 0.024 0.000 2.606 99 A HA 1.007 5.327 4.320 0.001 0.000 0.293 99 A C -0.448 177.077 177.584 -0.097 0.000 1.082 99 A CA -0.161 51.828 52.037 -0.080 0.000 0.685 99 A CB 1.972 20.786 19.000 -0.310 0.000 1.284 99 A HN 1.009 nan 8.150 nan 0.000 0.408 100 G N -0.403 108.330 108.800 -0.112 0.000 2.356 100 G HA2 0.504 4.464 3.960 0.001 0.000 0.288 100 G HA3 0.504 4.464 3.960 0.001 0.000 0.288 100 G C -3.579 171.319 174.900 -0.003 0.000 1.302 100 G CA -0.077 44.986 45.100 -0.061 0.000 0.887 100 G HN 0.759 nan 8.290 nan 0.000 0.521 101 P HA 0.316 nan 4.420 nan 0.000 0.279 101 P C 1.095 178.461 177.300 0.110 0.000 1.252 101 P CA -0.223 62.931 63.100 0.090 0.000 0.811 101 P CB 1.872 33.624 31.700 0.087 0.000 1.035 102 C N 1.463 120.847 119.300 0.141 0.000 2.413 102 C HA -0.039 4.421 4.460 0.001 0.000 0.276 102 C C 1.257 176.335 174.990 0.146 0.000 1.236 102 C CA 1.380 60.493 59.018 0.158 0.000 1.735 102 C CB -0.984 26.860 27.740 0.174 0.000 2.031 102 C HN 0.586 nan 8.230 nan 0.000 0.474 103 S N -0.657 115.145 115.700 0.169 0.000 2.521 103 S HA 0.480 4.951 4.470 0.001 0.000 0.295 103 S C -0.773 173.931 174.600 0.173 0.000 1.098 103 S CA -0.464 57.857 58.200 0.203 0.000 0.999 103 S CB 1.925 65.354 63.200 0.381 0.000 1.034 103 S HN 0.183 nan 8.310 nan 0.000 0.483 104 V N 3.901 123.901 119.914 0.143 0.000 2.425 104 V HA 0.063 4.183 4.120 0.001 0.000 0.276 104 V C 0.950 177.164 176.094 0.201 0.000 1.017 104 V CA 0.649 63.028 62.300 0.131 0.000 1.062 104 V CB -0.017 31.866 31.823 0.101 0.000 0.997 104 V HN 0.947 nan 8.190 nan 0.000 0.476 105 E N 3.222 123.491 120.200 0.116 0.000 2.452 105 E HA 0.394 4.744 4.350 0.001 0.000 0.197 105 E C 0.896 177.539 176.600 0.072 0.000 1.022 105 E CA 0.507 56.941 56.400 0.057 0.000 0.890 105 E CB 0.900 30.560 29.700 -0.067 0.000 0.918 105 E HN 0.879 nan 8.360 nan 0.000 0.496 106 G N 0.075 108.921 108.800 0.077 0.000 2.338 106 G HA2 0.048 4.009 3.960 0.001 0.000 0.295 106 G HA3 0.048 4.009 3.960 0.001 0.000 0.295 106 G C -0.492 174.326 174.900 -0.138 0.000 1.461 106 G CA -0.752 44.369 45.100 0.035 0.000 0.817 106 G HN -0.061 nan 8.290 nan 0.000 0.556 107 R N -0.269 119.921 120.500 -0.516 0.000 2.073 107 R HA -0.043 4.297 4.340 0.001 0.000 0.234 107 R C 2.142 178.263 176.300 -0.298 0.000 1.134 107 R CA 2.184 57.836 56.100 -0.746 0.000 0.952 107 R CB -0.181 29.448 30.300 -1.117 0.000 0.850 107 R HN 0.695 nan 8.270 nan 0.000 0.433 108 E N 0.362 120.438 120.200 -0.206 0.000 2.047 108 E HA -0.231 4.119 4.350 0.001 0.000 0.191 108 E C 2.015 178.573 176.600 -0.069 0.000 0.987 108 E CA 1.677 58.013 56.400 -0.107 0.000 0.799 108 E CB -0.068 29.583 29.700 -0.082 0.000 0.752 108 E HN 0.397 nan 8.360 nan 0.000 0.449 109 M N 0.119 119.664 119.600 -0.092 0.000 2.213 109 M HA -0.100 4.381 4.480 0.001 0.000 0.263 109 M C 2.014 178.279 176.300 -0.058 0.000 1.062 109 M CA 1.425 56.662 55.300 -0.105 0.000 1.105 109 M CB -0.534 31.957 32.600 -0.181 0.000 1.385 109 M HN 0.161 nan 8.290 nan 0.000 0.417 110 L N -0.161 121.036 121.223 -0.044 0.000 2.095 110 L HA 0.055 4.396 4.340 0.001 0.000 0.204 110 L C 2.233 179.128 176.870 0.041 0.000 1.080 110 L CA 1.579 56.420 54.840 0.001 0.000 0.759 110 L CB -0.495 41.578 42.059 0.023 0.000 0.914 110 L HN 0.338 nan 8.230 nan 0.000 0.439 111 M N -0.592 119.033 119.600 0.042 0.000 2.086 111 M HA -0.213 4.268 4.480 0.001 0.000 0.261 111 M C 2.146 178.532 176.300 0.144 0.000 1.067 111 M CA 1.619 56.992 55.300 0.122 0.000 1.116 111 M CB -1.145 31.511 32.600 0.094 0.000 1.348 111 M HN 0.342 nan 8.290 nan 0.000 0.407 112 E N -0.577 119.698 120.200 0.124 0.000 2.058 112 E HA -0.158 4.193 4.350 0.001 0.000 0.194 112 E C 1.963 178.665 176.600 0.170 0.000 0.997 112 E CA 1.848 58.357 56.400 0.182 0.000 0.801 112 E CB -0.175 29.633 29.700 0.180 0.000 0.746 112 E HN 0.493 nan 8.360 nan 0.000 0.450 113 T N 0.919 115.568 114.554 0.158 0.000 2.737 113 T HA -0.143 4.208 4.350 0.001 0.000 0.265 113 T C 2.037 176.668 174.700 -0.116 0.000 1.038 113 T CA 1.218 63.334 62.100 0.026 0.000 1.144 113 T CB -0.279 68.631 68.868 0.071 0.000 0.866 113 T HN 0.257 nan 8.240 nan 0.000 0.434 114 A N 0.996 123.778 122.820 -0.062 0.000 1.908 114 A HA -0.221 4.100 4.320 0.001 0.000 0.218 114 A C 2.043 179.391 177.584 -0.394 0.000 1.181 114 A CA 2.162 54.126 52.037 -0.122 0.000 0.627 114 A CB -1.111 17.925 19.000 0.060 0.000 0.818 114 A HN 0.769 nan 8.150 nan 0.000 0.445 115 H N -2.595 116.066 119.070 -0.682 0.000 2.290 115 H HA -0.195 4.362 4.556 0.001 0.000 0.298 115 H C 1.975 177.023 175.328 -0.467 0.000 1.087 115 H CA 1.750 57.235 56.048 -0.937 0.000 1.291 115 H CB -0.211 29.272 29.762 -0.465 0.000 1.369 115 H HN 0.501 nan 8.280 nan 0.000 0.492 116 F N 1.142 120.834 119.950 -0.431 0.000 2.102 116 F HA -0.191 4.336 4.527 0.001 0.000 0.298 116 F C 2.210 177.804 175.800 -0.343 0.000 1.105 116 F CA 1.308 59.007 58.000 -0.503 0.000 1.239 116 F CB -0.369 38.064 39.000 -0.945 0.000 0.991 116 F HN 0.088 nan 8.300 nan 0.000 0.474 117 L N -0.153 120.937 121.223 -0.222 0.000 2.017 117 L HA -0.241 4.100 4.340 0.001 0.000 0.208 117 L C 2.731 179.521 176.870 -0.133 0.000 1.073 117 L CA 1.602 56.365 54.840 -0.128 0.000 0.745 117 L CB -1.240 40.757 42.059 -0.103 0.000 0.894 117 L HN 0.288 nan 8.230 nan 0.000 0.432 118 S N -0.366 115.237 115.700 -0.163 0.000 2.382 118 S HA -0.216 4.255 4.470 0.001 0.000 0.228 118 S C 1.665 176.204 174.600 -0.102 0.000 1.027 118 S CA 1.274 59.415 58.200 -0.098 0.000 0.991 118 S CB -0.477 62.680 63.200 -0.072 0.000 0.823 118 S HN 0.491 nan 8.310 nan 0.000 0.469 119 E N 1.188 121.280 120.200 -0.180 0.000 2.268 119 E HA 0.058 4.409 4.350 0.001 0.000 0.195 119 E C 1.609 178.083 176.600 -0.211 0.000 0.995 119 E CA 0.826 57.116 56.400 -0.182 0.000 0.836 119 E CB -0.339 29.207 29.700 -0.257 0.000 0.763 119 E HN 0.544 nan 8.360 nan 0.000 0.491 120 L N -0.400 120.669 121.223 -0.257 0.000 2.599 120 L HA 0.128 4.469 4.340 0.001 0.000 0.230 120 L C 1.362 178.185 176.870 -0.078 0.000 1.141 120 L CA 0.357 55.082 54.840 -0.191 0.000 0.877 120 L CB 0.010 41.947 42.059 -0.204 0.000 1.009 120 L HN 0.299 nan 8.230 nan 0.000 0.447 121 G N -0.023 108.749 108.800 -0.047 0.000 2.157 121 G HA2 -0.248 3.712 3.960 0.001 0.000 0.248 121 G HA3 -0.248 3.712 3.960 0.001 0.000 0.248 121 G C 0.249 175.173 174.900 0.041 0.000 0.979 121 G CA 0.035 45.137 45.100 0.004 0.000 0.650 121 G HN 0.106 nan 8.290 nan 0.000 0.529 122 V N 0.913 120.858 119.914 0.051 0.000 2.555 122 V HA 0.475 4.596 4.120 0.001 0.000 0.286 122 V C 0.976 177.112 176.094 0.069 0.000 1.044 122 V CA 0.307 62.664 62.300 0.095 0.000 1.026 122 V CB 1.585 33.505 31.823 0.163 0.000 0.981 122 V HN 0.185 nan 8.190 nan 0.000 0.480 123 K N 2.838 123.295 120.400 0.095 0.000 2.477 123 K HA 0.287 4.608 4.320 0.001 0.000 0.208 123 K C -0.551 176.144 176.600 0.159 0.000 1.117 123 K CA 0.133 56.481 56.287 0.101 0.000 1.039 123 K CB 1.405 33.983 32.500 0.130 0.000 0.937 123 K HN 0.461 nan 8.250 nan 0.000 0.570 124 V N 2.565 122.566 119.914 0.145 0.000 2.350 124 V HA 0.339 4.460 4.120 0.001 0.000 0.285 124 V C -0.615 175.532 176.094 0.090 0.000 1.014 124 V CA -1.078 61.312 62.300 0.151 0.000 0.831 124 V CB 1.593 33.494 31.823 0.130 0.000 1.000 124 V HN 0.003 nan 8.190 nan 0.000 0.433 125 L N 7.057 128.329 121.223 0.082 0.000 2.275 125 L HA 0.663 5.004 4.340 0.001 0.000 0.288 125 L C 0.295 177.198 176.870 0.056 0.000 1.046 125 L CA -0.042 54.828 54.840 0.049 0.000 0.805 125 L CB 1.015 43.103 42.059 0.048 0.000 1.193 125 L HN 0.813 nan 8.230 nan 0.000 0.426 126 R N 3.534 124.058 120.500 0.041 0.000 2.668 126 R HA 0.984 5.325 4.340 0.001 0.000 0.279 126 R C -0.725 175.603 176.300 0.047 0.000 0.976 126 R CA -0.698 55.433 56.100 0.052 0.000 0.978 126 R CB 1.741 32.076 30.300 0.059 0.000 1.133 126 R HN 0.772 nan 8.270 nan 0.000 0.484 127 G N 0.055 108.887 108.800 0.053 0.000 2.633 127 G HA2 0.433 4.394 3.960 0.001 0.000 0.299 127 G HA3 0.433 4.394 3.960 0.001 0.000 0.299 127 G C -1.265 173.660 174.900 0.041 0.000 1.501 127 G CA -0.624 44.508 45.100 0.053 0.000 0.887 127 G HN 0.740 nan 8.290 nan 0.000 0.561 128 G N -0.458 108.373 108.800 0.051 0.000 2.353 128 G HA2 0.638 4.599 3.960 0.001 0.000 0.284 128 G HA3 0.638 4.599 3.960 0.001 0.000 0.284 128 G C 0.824 175.686 174.900 -0.063 0.000 1.172 128 G CA 0.619 45.734 45.100 0.024 0.000 0.854 128 G HN 1.500 nan 8.290 nan 0.000 0.485 129 A N 2.192 124.877 122.820 -0.225 0.000 2.169 129 A HA 0.487 4.807 4.320 0.001 0.000 0.210 129 A C 0.011 177.121 177.584 -0.789 0.000 1.168 129 A CA 0.363 52.077 52.037 -0.539 0.000 0.813 129 A CB 0.189 18.719 19.000 -0.785 0.000 0.861 129 A HN 0.614 nan 8.150 nan 0.000 0.481 130 Y N -0.364 119.893 120.300 -0.072 0.000 2.462 130 Y HA 0.647 5.198 4.550 0.001 0.000 0.346 130 Y C -0.156 175.682 175.900 -0.103 0.000 0.976 130 Y CA -1.233 56.803 58.100 -0.107 0.000 1.044 130 Y CB 1.601 40.014 38.460 -0.080 0.000 1.230 130 Y HN -0.186 nan 8.280 nan 0.000 0.455 131 K N 2.647 123.042 120.400 -0.008 0.000 2.422 131 K HA 0.486 4.806 4.320 0.001 0.000 0.251 131 K C -3.041 173.547 176.600 -0.019 0.000 0.933 131 K CA -2.369 53.907 56.287 -0.018 0.000 0.798 131 K CB 2.014 34.482 32.500 -0.054 0.000 1.238 131 K HN 0.320 nan 8.250 nan 0.000 0.428 132 P HA 0.077 nan 4.420 nan 0.000 0.265 132 P C -0.311 176.977 177.300 -0.021 0.000 1.193 132 P CA -0.150 62.943 63.100 -0.012 0.000 0.765 132 P CB 0.490 32.187 31.700 -0.005 0.000 0.823 133 R N 2.262 122.745 120.500 -0.030 0.000 2.296 133 R HA 0.153 4.494 4.340 0.001 0.000 0.323 133 R C 0.420 176.709 176.300 -0.018 0.000 1.067 133 R CA 0.217 56.297 56.100 -0.033 0.000 0.946 133 R CB 0.042 30.314 30.300 -0.046 0.000 0.991 133 R HN 0.413 nan 8.270 nan 0.000 0.448 134 T N 1.439 115.990 114.554 -0.004 0.000 3.033 134 T HA 0.024 4.374 4.350 0.001 0.000 0.248 134 T C 0.167 174.873 174.700 0.010 0.000 1.040 134 T CA 0.998 63.104 62.100 0.010 0.000 1.133 134 T CB 0.161 69.047 68.868 0.029 0.000 0.895 134 T HN 0.781 nan 8.240 nan 0.000 0.465 135 S N -0.292 115.407 115.700 -0.002 0.000 2.672 135 S HA 0.437 4.908 4.470 0.001 0.000 0.271 135 S C -2.835 171.676 174.600 -0.148 0.000 1.171 135 S CA -1.071 57.115 58.200 -0.023 0.000 0.817 135 S CB 1.118 64.375 63.200 0.094 0.000 1.150 135 S HN -0.176 nan 8.310 nan 0.000 0.478 136 P HA 0.155 nan 4.420 nan 0.000 0.234 136 P C -0.124 176.833 177.300 -0.572 0.000 1.167 136 P CA 0.854 63.591 63.100 -0.604 0.000 0.763 136 P CB -0.356 30.737 31.700 -1.012 0.000 0.835 137 Y N -1.854 118.461 120.300 0.025 0.000 2.500 137 Y HA 0.224 4.774 4.550 0.001 0.000 0.246 137 Y C 1.212 177.144 175.900 0.053 0.000 1.146 137 Y CA -0.615 57.506 58.100 0.035 0.000 1.230 137 Y CB -0.478 37.998 38.460 0.026 0.000 1.214 137 Y HN -0.140 nan 8.280 nan 0.000 0.526 138 S N 0.114 115.885 115.700 0.117 0.000 2.610 138 S HA 0.295 4.765 4.470 0.001 0.000 0.273 138 S C -0.566 174.120 174.600 0.143 0.000 1.274 138 S CA -0.740 57.533 58.200 0.123 0.000 1.023 138 S CB 0.916 64.162 63.200 0.076 0.000 0.962 138 S HN 0.198 nan 8.310 nan 0.000 0.523 139 F N 2.004 121.972 119.950 0.029 0.000 2.471 139 F HA 0.271 4.799 4.527 0.001 0.000 0.365 139 F C 1.162 176.973 175.800 0.018 0.000 1.095 139 F CA -0.409 57.605 58.000 0.023 0.000 1.174 139 F CB 0.436 39.450 39.000 0.023 0.000 1.105 139 F HN 0.750 nan 8.300 nan 0.000 0.535 140 Q N 4.767 124.194 119.800 -0.622 0.000 2.282 140 Q HA 0.318 4.658 4.340 0.001 0.000 0.206 140 Q C 0.838 176.451 176.000 -0.645 0.000 0.878 140 Q CA 0.177 55.694 55.803 -0.476 0.000 0.944 140 Q CB 0.412 29.012 28.738 -0.231 0.000 1.100 140 Q HN 1.056 nan 8.270 nan 0.000 0.509 141 G N 0.613 108.580 108.800 -1.388 0.000 2.756 141 G HA2 -0.248 3.712 3.960 0.001 0.000 0.678 141 G HA3 -0.248 3.712 3.960 0.001 0.000 0.678 141 G C -0.074 174.559 174.900 -0.446 0.000 1.349 141 G CA -0.720 43.852 45.100 -0.880 0.000 0.847 141 G HN 0.198 nan 8.290 nan 0.000 0.548 142 L N 1.736 122.823 121.223 -0.227 0.000 2.567 142 L HA 0.409 4.750 4.340 0.001 0.000 0.225 142 L C 2.166 178.887 176.870 -0.249 0.000 1.119 142 L CA 0.924 55.674 54.840 -0.151 0.000 0.871 142 L CB -0.872 41.151 42.059 -0.060 0.000 1.036 142 L HN 2.058 nan 8.230 nan 0.000 0.459 143 G N 1.266 109.834 108.800 -0.388 0.000 2.547 143 G HA2 -0.417 3.544 3.960 0.001 0.000 0.271 143 G HA3 -0.417 3.544 3.960 0.001 0.000 0.271 143 G C 0.647 175.327 174.900 -0.367 0.000 1.209 143 G CA 0.552 45.428 45.100 -0.373 0.000 0.959 143 G HN 0.359 nan 8.290 nan 0.000 0.563 144 E N -0.250 119.828 120.200 -0.204 0.000 2.153 144 E HA -0.155 4.195 4.350 0.001 0.000 0.194 144 E C 2.421 178.778 176.600 -0.405 0.000 0.988 144 E CA 1.498 57.753 56.400 -0.241 0.000 0.811 144 E CB -0.147 29.500 29.700 -0.089 0.000 0.746 144 E HN 0.321 nan 8.360 nan 0.000 0.466 145 K N 0.179 120.351 120.400 -0.379 0.000 2.032 145 K HA -0.122 4.198 4.320 0.001 0.000 0.209 145 K C 2.067 178.180 176.600 -0.811 0.000 1.048 145 K CA 1.412 57.352 56.287 -0.578 0.000 0.927 145 K CB -0.969 31.244 32.500 -0.478 0.000 0.712 145 K HN 0.313 nan 8.250 nan 0.000 0.441 146 G N 1.171 109.652 108.800 -0.531 0.000 2.422 146 G HA2 -0.215 3.746 3.960 0.001 0.000 0.218 146 G HA3 -0.215 3.746 3.960 0.001 0.000 0.218 146 G C 1.743 176.441 174.900 -0.337 0.000 1.146 146 G CA 0.679 45.569 45.100 -0.352 0.000 0.769 146 G HN 0.235 nan 8.290 nan 0.000 0.547 147 L N 0.072 121.023 121.223 -0.454 0.000 2.042 147 L HA -0.105 4.235 4.340 0.001 0.000 0.210 147 L C 2.905 179.375 176.870 -0.666 0.000 1.076 147 L CA 1.483 55.999 54.840 -0.539 0.000 0.749 147 L CB -0.524 41.112 42.059 -0.705 0.000 0.893 147 L HN 0.311 nan 8.230 nan 0.000 0.432 148 E N -0.627 119.119 120.200 -0.757 0.000 2.051 148 E HA -0.231 4.120 4.350 0.001 0.000 0.192 148 E C 2.206 178.749 176.600 -0.095 0.000 0.991 148 E CA 1.397 57.544 56.400 -0.423 0.000 0.799 148 E CB -0.177 29.321 29.700 -0.337 0.000 0.748 148 E HN 0.411 nan 8.360 nan 0.000 0.449 149 Y N 0.774 120.998 120.300 -0.127 0.000 2.165 149 Y HA -0.177 4.373 4.550 0.001 0.000 0.286 149 Y C 2.234 178.112 175.900 -0.037 0.000 1.155 149 Y CA 0.622 58.685 58.100 -0.061 0.000 1.164 149 Y CB -0.893 37.537 38.460 -0.051 0.000 0.978 149 Y HN 0.041 nan 8.280 nan 0.000 0.513 150 L N -0.591 120.689 121.223 0.095 0.000 2.012 150 L HA -0.260 4.080 4.340 0.001 0.000 0.210 150 L C 2.693 179.608 176.870 0.075 0.000 1.073 150 L CA 1.681 56.560 54.840 0.066 0.000 0.748 150 L CB -0.384 41.689 42.059 0.023 0.000 0.891 150 L HN 0.061 nan 8.230 nan 0.000 0.431 151 R N 0.360 120.905 120.500 0.076 0.000 2.081 151 R HA -0.207 4.134 4.340 0.001 0.000 0.235 151 R C 2.156 178.507 176.300 0.084 0.000 1.131 151 R CA 1.749 57.920 56.100 0.119 0.000 0.960 151 R CB -0.319 30.126 30.300 0.241 0.000 0.856 151 R HN 0.395 nan 8.270 nan 0.000 0.436 152 E N -0.680 119.572 120.200 0.087 0.000 2.077 152 E HA -0.190 4.160 4.350 0.001 0.000 0.193 152 E C 1.676 178.292 176.600 0.026 0.000 0.989 152 E CA 1.322 57.757 56.400 0.057 0.000 0.800 152 E CB -0.175 29.579 29.700 0.089 0.000 0.746 152 E HN 0.443 nan 8.360 nan 0.000 0.452 153 A N 1.061 123.922 122.820 0.069 0.000 1.897 153 A HA 0.001 4.322 4.320 0.001 0.000 0.215 153 A C 2.380 180.041 177.584 0.128 0.000 1.181 153 A CA 1.572 53.678 52.037 0.115 0.000 0.620 153 A CB -0.702 18.384 19.000 0.143 0.000 0.821 153 A HN 0.409 nan 8.150 nan 0.000 0.443 154 A N 0.190 123.058 122.820 0.080 0.000 1.877 154 A HA -0.176 4.144 4.320 0.001 0.000 0.216 154 A C 1.760 179.329 177.584 -0.024 0.000 1.186 154 A CA 1.907 53.968 52.037 0.040 0.000 0.620 154 A CB -0.609 18.405 19.000 0.025 0.000 0.822 154 A HN 0.437 nan 8.150 nan 0.000 0.443 155 D N -0.540 119.839 120.400 -0.034 0.000 2.144 155 D HA -0.146 4.495 4.640 0.001 0.000 0.199 155 D C 1.881 178.101 176.300 -0.133 0.000 0.984 155 D CA 1.592 55.549 54.000 -0.071 0.000 0.834 155 D CB -0.228 40.547 40.800 -0.043 0.000 0.955 155 D HN 0.621 nan 8.370 nan 0.000 0.465 156 K N -0.445 119.834 120.400 -0.202 0.000 2.097 156 K HA -0.146 4.175 4.320 0.001 0.000 0.206 156 K C 1.017 177.282 176.600 -0.559 0.000 1.049 156 K CA 1.062 57.091 56.287 -0.429 0.000 0.933 156 K CB -0.028 32.100 32.500 -0.619 0.000 0.717 156 K HN 0.148 nan 8.250 nan 0.000 0.442 157 Y N -0.344 119.912 120.300 -0.073 0.000 2.485 157 Y HA 0.296 4.847 4.550 0.001 0.000 0.260 157 Y C 0.834 176.680 175.900 -0.090 0.000 1.173 157 Y CA -0.029 58.027 58.100 -0.073 0.000 1.252 157 Y CB 0.965 39.395 38.460 -0.051 0.000 1.123 157 Y HN 0.265 nan 8.280 nan 0.000 0.524 158 G N 1.001 109.776 108.800 -0.041 0.000 2.246 158 G HA2 -0.301 3.660 3.960 0.001 0.000 0.273 158 G HA3 -0.301 3.660 3.960 0.001 0.000 0.273 158 G C -0.056 174.695 174.900 -0.248 0.000 1.055 158 G CA 0.194 45.217 45.100 -0.129 0.000 0.851 158 G HN 0.285 nan 8.290 nan 0.000 0.500 159 M N -1.267 118.197 119.600 -0.225 0.000 2.654 159 M HA 0.677 5.158 4.480 0.001 0.000 0.310 159 M C -0.153 175.893 176.300 -0.423 0.000 1.211 159 M CA -1.012 54.129 55.300 -0.265 0.000 0.947 159 M CB 1.377 33.954 32.600 -0.038 0.000 1.647 159 M HN 0.088 nan 8.290 nan 0.000 0.481 160 Y N -0.131 120.192 120.300 0.039 0.000 2.361 160 Y HA 0.515 5.066 4.550 0.001 0.000 0.332 160 Y C -0.186 175.737 175.900 0.038 0.000 1.101 160 Y CA -0.963 57.157 58.100 0.032 0.000 1.137 160 Y CB 1.038 39.510 38.460 0.019 0.000 1.207 160 Y HN 0.230 nan 8.280 nan 0.000 0.463 161 V N 4.422 124.445 119.914 0.182 0.000 2.394 161 V HA 0.379 4.500 4.120 0.001 0.000 0.282 161 V C -0.400 175.761 176.094 0.111 0.000 1.031 161 V CA -0.837 61.536 62.300 0.122 0.000 0.881 161 V CB 1.251 33.137 31.823 0.106 0.000 0.982 161 V HN 0.535 nan 8.190 nan 0.000 0.451 162 V N 4.326 124.294 119.914 0.091 0.000 2.435 162 V HA 0.715 4.836 4.120 0.001 0.000 0.290 162 V C 0.116 176.250 176.094 0.067 0.000 1.030 162 V CA -0.128 62.216 62.300 0.074 0.000 0.881 162 V CB 1.662 33.525 31.823 0.068 0.000 0.983 162 V HN 0.957 nan 8.190 nan 0.000 0.445 163 T N 3.217 117.810 114.554 0.064 0.000 2.889 163 T HA 0.382 4.733 4.350 0.001 0.000 0.315 163 T C -1.306 173.439 174.700 0.075 0.000 1.291 163 T CA -0.527 61.612 62.100 0.066 0.000 1.028 163 T CB 1.943 70.845 68.868 0.057 0.000 1.235 163 T HN 0.858 nan 8.240 nan 0.000 0.491 164 E N 1.735 121.989 120.200 0.091 0.000 2.197 164 E HA 0.658 5.009 4.350 0.001 0.000 0.281 164 E C -0.520 176.157 176.600 0.128 0.000 0.995 164 E CA -0.782 55.671 56.400 0.088 0.000 0.808 164 E CB 1.143 30.887 29.700 0.072 0.000 1.093 164 E HN 0.732 nan 8.360 nan 0.000 0.394 165 A N 4.983 127.838 122.820 0.057 0.000 2.354 165 A HA 0.149 4.469 4.320 0.001 0.000 0.281 165 A C 0.525 178.077 177.584 -0.054 0.000 1.174 165 A CA -0.336 51.692 52.037 -0.015 0.000 0.828 165 A CB 0.485 19.461 19.000 -0.040 0.000 1.099 165 A HN 0.863 nan 8.150 nan 0.000 0.516 166 L N 3.296 124.436 121.223 -0.138 0.000 2.131 166 L HA 0.307 4.647 4.340 0.001 0.000 0.206 166 L C 1.127 177.916 176.870 -0.136 0.000 1.087 166 L CA 1.891 56.660 54.840 -0.118 0.000 0.767 166 L CB -0.056 41.918 42.059 -0.142 0.000 0.917 166 L HN 0.757 nan 8.230 nan 0.000 0.441 167 G N -2.349 106.335 108.800 -0.193 0.000 2.725 167 G HA2 0.277 4.237 3.960 0.001 0.000 0.288 167 G HA3 0.277 4.237 3.960 0.001 0.000 0.288 167 G C -0.153 174.677 174.900 -0.118 0.000 1.399 167 G CA -0.254 44.764 45.100 -0.138 0.000 0.859 167 G HN 0.073 nan 8.290 nan 0.000 0.479 168 E N -0.395 119.765 120.200 -0.068 0.000 2.110 168 E HA -0.128 4.222 4.350 0.001 0.000 0.193 168 E C 1.343 177.922 176.600 -0.035 0.000 0.988 168 E CA 1.228 57.612 56.400 -0.027 0.000 0.804 168 E CB 0.158 29.857 29.700 -0.002 0.000 0.745 168 E HN 0.407 nan 8.360 nan 0.000 0.458 169 D N 0.896 121.257 120.400 -0.065 0.000 2.218 169 D HA -0.128 4.512 4.640 0.001 0.000 0.204 169 D C 1.244 177.495 176.300 -0.082 0.000 0.976 169 D CA 0.867 54.831 54.000 -0.059 0.000 0.853 169 D CB -0.185 40.574 40.800 -0.069 0.000 0.939 169 D HN 0.165 nan 8.370 nan 0.000 0.481 170 D N 0.019 120.317 120.400 -0.170 0.000 2.277 170 D HA -0.040 4.601 4.640 0.001 0.000 0.208 170 D C 2.317 178.573 176.300 -0.073 0.000 0.962 170 D CA 0.006 53.886 54.000 -0.200 0.000 0.865 170 D CB -0.021 40.493 40.800 -0.476 0.000 0.939 170 D HN 0.259 nan 8.370 nan 0.000 0.510 171 L N 0.827 122.015 121.223 -0.059 0.000 1.989 171 L HA -0.163 4.177 4.340 0.001 0.000 0.211 171 L C -0.400 176.379 176.870 -0.152 0.000 1.071 171 L CA 1.612 56.408 54.840 -0.074 0.000 0.749 171 L CB -1.410 40.667 42.059 0.029 0.000 0.890 171 L HN 0.038 nan 8.230 nan 0.000 0.431 172 P HA -0.208 nan 4.420 nan 0.000 0.216 172 P C 1.351 178.633 177.300 -0.031 0.000 1.153 172 P CA 1.380 64.484 63.100 0.007 0.000 0.858 172 P CB 0.012 31.766 31.700 0.090 0.000 0.789 173 K N -0.717 119.706 120.400 0.037 0.000 2.103 173 K HA 0.001 4.322 4.320 0.001 0.000 0.204 173 K C 2.047 178.754 176.600 0.178 0.000 1.052 173 K CA 0.791 57.163 56.287 0.141 0.000 0.945 173 K CB -1.104 31.520 32.500 0.206 0.000 0.722 173 K HN 0.071 nan 8.250 nan 0.000 0.443 174 V N 1.659 121.627 119.914 0.089 0.000 2.295 174 V HA -0.236 3.885 4.120 0.001 0.000 0.246 174 V C 2.460 178.535 176.094 -0.031 0.000 1.049 174 V CA 1.985 64.329 62.300 0.073 0.000 1.024 174 V CB -0.731 31.117 31.823 0.042 0.000 0.648 174 V HN 0.270 nan 8.190 nan 0.000 0.447 175 A N -0.374 122.306 122.820 -0.232 0.000 1.908 175 A HA -0.308 4.013 4.320 0.001 0.000 0.218 175 A C 2.260 179.748 177.584 -0.161 0.000 1.181 175 A CA 2.138 53.972 52.037 -0.340 0.000 0.627 175 A CB -0.581 17.854 19.000 -0.942 0.000 0.818 175 A HN 0.664 nan 8.150 nan 0.000 0.445 176 E N -1.637 118.477 120.200 -0.145 0.000 2.085 176 E HA -0.239 4.111 4.350 0.001 0.000 0.194 176 E C 1.497 177.933 176.600 -0.274 0.000 0.994 176 E CA 1.797 58.059 56.400 -0.230 0.000 0.801 176 E CB -0.224 29.259 29.700 -0.361 0.000 0.743 176 E HN 0.771 nan 8.360 nan 0.000 0.453 177 Y N -0.652 119.635 120.300 -0.021 0.000 2.507 177 Y HA 0.383 4.934 4.550 0.001 0.000 0.263 177 Y C 0.710 176.614 175.900 0.006 0.000 1.093 177 Y CA 0.175 58.272 58.100 -0.006 0.000 1.285 177 Y CB 0.553 39.006 38.460 -0.011 0.000 1.115 177 Y HN 0.029 nan 8.280 nan 0.000 0.533 178 A N 0.080 122.978 122.820 0.130 0.000 2.295 178 A HA 0.273 4.593 4.320 0.001 0.000 0.318 178 A C 0.493 178.122 177.584 0.075 0.000 1.134 178 A CA -0.383 51.712 52.037 0.097 0.000 0.827 178 A CB 0.489 19.531 19.000 0.071 0.000 1.136 178 A HN 0.263 nan 8.150 nan 0.000 0.493 179 D N 0.198 120.658 120.400 0.100 0.000 2.240 179 D HA 0.125 4.766 4.640 0.001 0.000 0.206 179 D C -0.011 176.323 176.300 0.056 0.000 0.963 179 D CA 1.417 55.479 54.000 0.103 0.000 0.863 179 D CB 0.299 41.218 40.800 0.200 0.000 0.973 179 D HN 0.493 nan 8.370 nan 0.000 0.501 180 I N 1.382 121.984 120.570 0.054 0.000 2.534 180 I HA 0.260 4.431 4.170 0.001 0.000 0.288 180 I C -0.541 175.597 176.117 0.036 0.000 1.077 180 I CA -0.647 60.674 61.300 0.035 0.000 1.051 180 I CB 2.933 40.952 38.000 0.031 0.000 1.234 180 I HN -0.316 nan 8.210 nan 0.000 0.425 181 I N 5.512 126.098 120.570 0.028 0.000 2.312 181 I HA 0.229 4.400 4.170 0.001 0.000 0.291 181 I C 0.094 176.233 176.117 0.037 0.000 1.031 181 I CA -0.260 61.053 61.300 0.023 0.000 1.293 181 I CB 1.177 39.180 38.000 0.006 0.000 1.403 181 I HN 0.607 nan 8.210 nan 0.000 0.484 182 Q N 6.682 126.507 119.800 0.041 0.000 2.243 182 Q HA 0.428 4.769 4.340 0.001 0.000 0.252 182 Q C -1.179 174.844 176.000 0.038 0.000 0.909 182 Q CA -0.667 55.163 55.803 0.045 0.000 0.922 182 Q CB 1.387 30.155 28.738 0.051 0.000 1.215 182 Q HN 0.483 nan 8.270 nan 0.000 0.427 183 I N 3.847 124.440 120.570 0.039 0.000 2.355 183 I HA 0.355 4.526 4.170 0.001 0.000 0.288 183 I C 0.718 176.845 176.117 0.016 0.000 0.999 183 I CA -0.290 61.025 61.300 0.024 0.000 1.163 183 I CB 0.570 38.588 38.000 0.031 0.000 1.316 183 I HN 0.763 nan 8.210 nan 0.000 0.454 184 G N 3.759 112.557 108.800 -0.004 0.000 2.634 184 G HA2 0.378 4.338 3.960 0.001 0.000 0.255 184 G HA3 0.378 4.338 3.960 0.001 0.000 0.255 184 G C 0.936 175.818 174.900 -0.031 0.000 1.205 184 G CA 0.159 45.248 45.100 -0.019 0.000 0.884 184 G HN 0.735 nan 8.290 nan 0.000 0.549 185 A N 0.708 123.509 122.820 -0.032 0.000 1.933 185 A HA -0.115 4.205 4.320 0.001 0.000 0.218 185 A C 2.354 179.907 177.584 -0.051 0.000 1.175 185 A CA 1.847 53.863 52.037 -0.034 0.000 0.628 185 A CB -0.383 18.635 19.000 0.030 0.000 0.814 185 A HN 0.786 nan 8.150 nan 0.000 0.444 186 R N -0.881 119.611 120.500 -0.014 0.000 2.241 186 R HA -0.003 4.337 4.340 0.001 0.000 0.224 186 R C 0.382 176.624 176.300 -0.095 0.000 1.101 186 R CA 1.421 57.501 56.100 -0.032 0.000 0.995 186 R CB -0.418 29.889 30.300 0.012 0.000 0.870 186 R HN 0.310 nan 8.270 nan 0.000 0.463 187 N N 0.468 119.110 118.700 -0.096 0.000 2.238 187 N HA 0.181 4.921 4.740 0.001 0.000 0.222 187 N C 0.667 176.078 175.510 -0.164 0.000 1.133 187 N CA 0.422 53.396 53.050 -0.126 0.000 0.854 187 N CB 1.199 39.634 38.487 -0.086 0.000 1.041 187 N HN 0.324 nan 8.380 nan 0.000 0.510 188 A N 0.352 123.069 122.820 -0.170 0.000 2.019 188 A HA -0.103 4.217 4.320 0.001 0.000 0.219 188 A C 1.454 178.889 177.584 -0.249 0.000 1.164 188 A CA 1.240 53.186 52.037 -0.151 0.000 0.644 188 A CB 0.053 18.963 19.000 -0.149 0.000 0.805 188 A HN 0.292 nan 8.150 nan 0.000 0.449 189 Q N -0.587 118.961 119.800 -0.420 0.000 2.155 189 Q HA 0.117 4.458 4.340 0.001 0.000 0.273 189 Q C -0.539 174.779 176.000 -1.136 0.000 0.857 189 Q CA -0.397 54.865 55.803 -0.902 0.000 1.116 189 Q CB 0.219 28.552 28.738 -0.676 0.000 1.209 189 Q HN 0.434 nan 8.270 nan 0.000 0.460 190 N N 0.650 118.965 118.700 -0.642 0.000 2.663 190 N HA 0.057 4.797 4.740 0.001 0.000 0.250 190 N C 0.046 175.337 175.510 -0.366 0.000 1.129 190 N CA -0.063 52.739 53.050 -0.414 0.000 0.995 190 N CB 0.049 38.410 38.487 -0.210 0.000 1.324 190 N HN 0.083 nan 8.380 nan 0.000 0.512 191 F N 1.616 121.446 119.950 -0.200 0.000 2.171 191 F HA 0.006 4.533 4.527 0.001 0.000 0.300 191 F C 2.245 178.001 175.800 -0.073 0.000 1.090 191 F CA 0.752 58.519 58.000 -0.388 0.000 1.293 191 F CB 0.005 38.607 39.000 -0.664 0.000 1.013 191 F HN 0.359 nan 8.300 nan 0.000 0.486 192 R N -0.029 120.554 120.500 0.138 0.000 2.096 192 R HA -0.145 4.196 4.340 0.001 0.000 0.235 192 R C 2.234 178.609 176.300 0.126 0.000 1.127 192 R CA 1.037 57.227 56.100 0.149 0.000 0.968 192 R CB -1.181 29.172 30.300 0.089 0.000 0.861 192 R HN 0.305 nan 8.270 nan 0.000 0.440 193 L N 1.095 122.356 121.223 0.064 0.000 2.056 193 L HA -0.088 4.252 4.340 0.001 0.000 0.207 193 L C 2.187 179.121 176.870 0.107 0.000 1.078 193 L CA 1.400 56.275 54.840 0.059 0.000 0.749 193 L CB -0.397 41.661 42.059 -0.000 0.000 0.901 193 L HN 0.065 nan 8.230 nan 0.000 0.433 194 L N -0.837 120.465 121.223 0.132 0.000 2.017 194 L HA -0.229 4.111 4.340 0.001 0.000 0.208 194 L C 2.728 179.760 176.870 0.270 0.000 1.073 194 L CA 1.662 56.627 54.840 0.208 0.000 0.745 194 L CB -0.914 41.307 42.059 0.270 0.000 0.894 194 L HN 0.500 nan 8.230 nan 0.000 0.432 195 S N -0.348 115.568 115.700 0.360 0.000 2.368 195 S HA -0.205 4.266 4.470 0.001 0.000 0.225 195 S C 1.938 176.612 174.600 0.123 0.000 1.030 195 S CA 0.996 59.325 58.200 0.215 0.000 0.999 195 S CB -0.320 63.018 63.200 0.229 0.000 0.844 195 S HN 0.355 nan 8.310 nan 0.000 0.459 196 K N 1.642 122.125 120.400 0.138 0.000 2.057 196 K HA 0.149 4.470 4.320 0.001 0.000 0.206 196 K C 2.574 179.300 176.600 0.210 0.000 1.050 196 K CA 1.054 57.413 56.287 0.121 0.000 0.935 196 K CB -0.529 32.052 32.500 0.134 0.000 0.715 196 K HN 0.483 nan 8.250 nan 0.000 0.439 197 A N 1.184 124.134 122.820 0.216 0.000 1.933 197 A HA -0.100 4.221 4.320 0.001 0.000 0.218 197 A C 2.382 180.122 177.584 0.261 0.000 1.175 197 A CA 1.909 54.097 52.037 0.252 0.000 0.628 197 A CB -1.108 17.978 19.000 0.143 0.000 0.814 197 A HN 0.430 nan 8.150 nan 0.000 0.444 198 G N -0.165 108.732 108.800 0.162 0.000 2.443 198 G HA2 -0.120 3.840 3.960 0.001 0.000 0.219 198 G HA3 -0.120 3.840 3.960 0.001 0.000 0.219 198 G C 1.797 176.741 174.900 0.073 0.000 1.131 198 G CA 1.460 46.626 45.100 0.109 0.000 0.775 198 G HN 0.876 nan 8.290 nan 0.000 0.547 199 S N -0.385 115.327 115.700 0.019 0.000 2.507 199 S HA -0.054 4.417 4.470 0.001 0.000 0.235 199 S C 1.844 176.308 174.600 -0.227 0.000 0.988 199 S CA 0.613 58.732 58.200 -0.135 0.000 0.944 199 S CB -0.534 62.533 63.200 -0.222 0.000 0.762 199 S HN 0.456 nan 8.310 nan 0.000 0.526 200 Y N 1.731 122.039 120.300 0.013 0.000 2.544 200 Y HA 0.241 4.792 4.550 0.001 0.000 0.286 200 Y C 0.873 176.778 175.900 0.008 0.000 1.141 200 Y CA -0.022 58.084 58.100 0.011 0.000 1.299 200 Y CB -0.356 38.113 38.460 0.016 0.000 1.030 200 Y HN 0.180 nan 8.280 nan 0.000 0.543 201 N N 0.371 119.139 118.700 0.112 0.000 2.725 201 N HA -0.213 4.527 4.740 0.001 0.000 0.249 201 N C -0.697 174.856 175.510 0.072 0.000 1.103 201 N CA 0.881 53.971 53.050 0.068 0.000 0.707 201 N CB -1.254 37.255 38.487 0.036 0.000 1.043 201 N HN 0.406 nan 8.380 nan 0.000 0.553 202 K N 0.081 120.538 120.400 0.096 0.000 2.185 202 K HA 0.498 4.818 4.320 0.001 0.000 0.240 202 K C -2.401 174.226 176.600 0.046 0.000 0.983 202 K CA -1.795 54.531 56.287 0.064 0.000 0.873 202 K CB 1.012 33.552 32.500 0.067 0.000 1.118 202 K HN -0.172 nan 8.250 nan 0.000 0.441 203 P HA 0.013 nan 4.420 nan 0.000 0.266 203 P C -0.947 176.368 177.300 0.025 0.000 1.195 203 P CA -0.173 62.932 63.100 0.009 0.000 0.768 203 P CB 0.503 32.192 31.700 -0.018 0.000 0.838 204 V N 4.482 124.412 119.914 0.027 0.000 2.487 204 V HA 0.312 4.432 4.120 0.001 0.000 0.298 204 V C 0.059 176.173 176.094 0.034 0.000 1.028 204 V CA -0.692 61.631 62.300 0.039 0.000 0.860 204 V CB 1.686 33.541 31.823 0.054 0.000 0.991 204 V HN 0.431 nan 8.190 nan 0.000 0.427 205 L N 5.998 127.246 121.223 0.042 0.000 2.255 205 L HA 0.591 4.931 4.340 0.001 0.000 0.289 205 L C -0.889 176.024 176.870 0.073 0.000 1.046 205 L CA -0.578 54.293 54.840 0.052 0.000 0.816 205 L CB 1.063 43.152 42.059 0.050 0.000 1.197 205 L HN 0.623 nan 8.230 nan 0.000 0.427 206 L N 6.155 127.438 121.223 0.100 0.000 2.265 206 L HA 0.419 4.759 4.340 0.001 0.000 0.289 206 L C -0.482 176.530 176.870 0.237 0.000 1.033 206 L CA -0.166 54.764 54.840 0.150 0.000 0.814 206 L CB 0.822 42.974 42.059 0.154 0.000 1.203 206 L HN 0.460 nan 8.230 nan 0.000 0.423 207 K N 4.814 125.297 120.400 0.138 0.000 2.174 207 K HA 0.268 4.589 4.320 0.001 0.000 0.275 207 K C -0.196 176.358 176.600 -0.076 0.000 1.015 207 K CA -0.608 55.713 56.287 0.057 0.000 0.933 207 K CB 1.186 33.690 32.500 0.006 0.000 1.025 207 K HN 0.615 nan 8.250 nan 0.000 0.463 208 R N 1.148 121.373 120.500 -0.458 0.000 2.489 208 R HA 0.047 4.387 4.340 0.001 0.000 0.287 208 R C 0.191 176.263 176.300 -0.381 0.000 1.053 208 R CA 0.054 55.607 56.100 -0.911 0.000 1.036 208 R CB 0.334 29.806 30.300 -1.380 0.000 0.966 208 R HN 0.772 nan 8.270 nan 0.000 0.432 209 G N 3.688 112.308 108.800 -0.299 0.000 2.414 209 G HA2 -0.042 3.918 3.960 0.001 0.000 0.236 209 G HA3 -0.042 3.918 3.960 0.001 0.000 0.236 209 G C 0.599 175.364 174.900 -0.226 0.000 1.293 209 G CA -0.535 44.405 45.100 -0.267 0.000 0.869 209 G HN 0.789 nan 8.290 nan 0.000 0.556 210 F N 1.313 121.196 119.950 -0.113 0.000 2.546 210 F HA 0.048 4.575 4.527 0.001 0.000 0.298 210 F C 1.979 177.738 175.800 -0.069 0.000 1.120 210 F CA 0.639 58.584 58.000 -0.092 0.000 1.456 210 F CB -0.167 38.791 39.000 -0.071 0.000 1.088 210 F HN 0.341 nan 8.300 nan 0.000 0.572 211 M N -0.020 119.381 119.600 -0.331 0.000 2.371 211 M HA 0.326 4.807 4.480 0.001 0.000 0.246 211 M C -1.079 175.149 176.300 -0.121 0.000 1.103 211 M CA 0.388 55.572 55.300 -0.194 0.000 1.010 211 M CB -1.585 30.800 32.600 -0.358 0.000 1.457 211 M HN 0.135 nan 8.290 nan 0.000 0.486 212 N N 2.060 120.685 118.700 -0.124 0.000 2.430 212 N HA 0.372 5.112 4.740 0.001 0.000 0.292 212 N C -0.202 175.298 175.510 -0.017 0.000 1.051 212 N CA -0.318 52.693 53.050 -0.066 0.000 0.917 212 N CB 1.686 40.126 38.487 -0.077 0.000 1.164 212 N HN 0.257 nan 8.380 nan 0.000 0.484 213 T N -0.896 113.677 114.554 0.030 0.000 2.802 213 T HA 0.157 4.507 4.350 0.001 0.000 0.305 213 T C 1.545 176.310 174.700 0.107 0.000 1.053 213 T CA -0.393 61.744 62.100 0.062 0.000 1.058 213 T CB 0.509 69.422 68.868 0.074 0.000 0.988 213 T HN 0.340 nan 8.240 nan 0.000 0.539 214 I N 0.394 121.039 120.570 0.125 0.000 2.208 214 I HA -0.157 4.013 4.170 0.001 0.000 0.245 214 I C 2.888 179.096 176.117 0.151 0.000 1.097 214 I CA 1.842 63.253 61.300 0.186 0.000 1.363 214 I CB -0.448 37.640 38.000 0.147 0.000 1.051 214 I HN 0.893 nan 8.210 nan 0.000 0.413 215 E N 1.119 121.404 120.200 0.142 0.000 2.077 215 E HA -0.258 4.092 4.350 0.001 0.000 0.193 215 E C 2.004 178.693 176.600 0.149 0.000 0.989 215 E CA 1.412 57.917 56.400 0.174 0.000 0.800 215 E CB 0.060 29.888 29.700 0.214 0.000 0.746 215 E HN 0.511 nan 8.360 nan 0.000 0.452 216 E N -0.305 119.983 120.200 0.146 0.000 2.106 216 E HA -0.167 4.184 4.350 0.001 0.000 0.192 216 E C 1.840 178.553 176.600 0.188 0.000 0.984 216 E CA 0.821 57.310 56.400 0.149 0.000 0.806 216 E CB -0.217 29.550 29.700 0.112 0.000 0.750 216 E HN 0.277 nan 8.360 nan 0.000 0.458 217 F N 1.596 121.539 119.950 -0.012 0.000 2.102 217 F HA -0.137 4.391 4.527 0.001 0.000 0.298 217 F C 1.787 177.547 175.800 -0.066 0.000 1.105 217 F CA 1.295 59.274 58.000 -0.035 0.000 1.239 217 F CB -0.428 38.548 39.000 -0.041 0.000 0.991 217 F HN -0.077 nan 8.300 nan 0.000 0.474 218 L N -0.441 120.663 121.223 -0.199 0.000 2.141 218 L HA -0.213 4.127 4.340 0.001 0.000 0.209 218 L C 2.539 179.257 176.870 -0.254 0.000 1.094 218 L CA 0.876 55.423 54.840 -0.489 0.000 0.763 218 L CB -0.713 40.799 42.059 -0.912 0.000 0.908 218 L HN 0.186 nan 8.230 nan 0.000 0.437 219 L N -1.080 120.127 121.223 -0.027 0.000 2.131 219 L HA -0.180 4.160 4.340 0.001 0.000 0.210 219 L C 2.695 179.666 176.870 0.167 0.000 1.092 219 L CA 0.843 55.754 54.840 0.118 0.000 0.759 219 L CB -0.392 41.770 42.059 0.171 0.000 0.903 219 L HN 0.186 nan 8.230 nan 0.000 0.435 220 S N -0.123 115.682 115.700 0.176 0.000 2.368 220 S HA -0.183 4.288 4.470 0.001 0.000 0.225 220 S C 2.204 176.901 174.600 0.162 0.000 1.030 220 S CA 1.230 59.565 58.200 0.225 0.000 0.999 220 S CB -0.244 63.067 63.200 0.185 0.000 0.844 220 S HN 0.515 nan 8.310 nan 0.000 0.459 221 A N 1.344 124.168 122.820 0.005 0.000 1.902 221 A HA -0.159 4.162 4.320 0.001 0.000 0.217 221 A C 2.003 179.592 177.584 0.008 0.000 1.181 221 A CA 1.952 53.954 52.037 -0.058 0.000 0.623 221 A CB -0.709 18.144 19.000 -0.246 0.000 0.818 221 A HN 0.474 nan 8.150 nan 0.000 0.443 222 E N -1.266 118.949 120.200 0.024 0.000 2.118 222 E HA -0.234 4.117 4.350 0.001 0.000 0.195 222 E C 1.692 178.352 176.600 0.099 0.000 0.992 222 E CA 1.576 58.014 56.400 0.064 0.000 0.804 222 E CB -0.478 29.287 29.700 0.108 0.000 0.741 222 E HN 0.677 nan 8.360 nan 0.000 0.458 223 Y N 0.298 120.626 120.300 0.047 0.000 2.181 223 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 223 Y C 1.885 177.820 175.900 0.058 0.000 1.146 223 Y CA 1.947 60.086 58.100 0.064 0.000 1.164 223 Y CB -0.089 38.463 38.460 0.153 0.000 0.982 223 Y HN 0.083 nan 8.280 nan 0.000 0.515 224 I N -0.599 120.076 120.570 0.173 0.000 2.179 224 I HA -0.333 3.838 4.170 0.001 0.000 0.242 224 I C 2.641 178.761 176.117 0.006 0.000 1.088 224 I CA 1.235 62.585 61.300 0.085 0.000 1.357 224 I CB -0.835 37.220 38.000 0.092 0.000 1.051 224 I HN 0.240 nan 8.210 nan 0.000 0.409 225 A N 0.689 123.513 122.820 0.007 0.000 1.940 225 A HA -0.227 4.093 4.320 0.001 0.000 0.219 225 A C 2.104 179.671 177.584 -0.029 0.000 1.176 225 A CA 1.831 53.869 52.037 0.001 0.000 0.631 225 A CB -0.734 18.276 19.000 0.017 0.000 0.814 225 A HN 0.447 nan 8.150 nan 0.000 0.446 226 N N -0.032 118.622 118.700 -0.076 0.000 2.381 226 N HA -0.062 4.679 4.740 0.001 0.000 0.182 226 N C 1.510 176.936 175.510 -0.139 0.000 1.025 226 N CA 1.127 54.104 53.050 -0.121 0.000 0.888 226 N CB -0.101 38.278 38.487 -0.179 0.000 0.965 226 N HN 0.396 nan 8.380 nan 0.000 0.438 227 S N -0.626 114.985 115.700 -0.148 0.000 2.507 227 S HA 0.058 4.528 4.470 0.001 0.000 0.235 227 S C 1.326 175.889 174.600 -0.061 0.000 0.988 227 S CA 0.829 58.962 58.200 -0.112 0.000 0.944 227 S CB 0.069 63.218 63.200 -0.086 0.000 0.762 227 S HN 0.627 nan 8.310 nan 0.000 0.526 228 G N 1.516 110.291 108.800 -0.041 0.000 2.163 228 G HA2 -0.195 3.765 3.960 0.001 0.000 0.213 228 G HA3 -0.195 3.765 3.960 0.001 0.000 0.213 228 G C -0.228 174.672 174.900 0.000 0.000 0.991 228 G CA -0.166 44.924 45.100 -0.017 0.000 0.653 228 G HN 0.447 nan 8.290 nan 0.000 0.518 229 N N 0.754 119.457 118.700 0.005 0.000 2.443 229 N HA 0.533 5.273 4.740 0.001 0.000 0.269 229 N C 1.038 176.562 175.510 0.022 0.000 0.985 229 N CA 0.287 53.348 53.050 0.018 0.000 0.921 229 N CB 1.433 39.936 38.487 0.027 0.000 1.195 229 N HN 0.278 nan 8.380 nan 0.000 0.492 230 T N -0.426 114.145 114.554 0.028 0.000 3.134 230 T HA 0.235 4.585 4.350 0.001 0.000 0.260 230 T C 0.287 174.996 174.700 0.015 0.000 1.027 230 T CA -0.109 62.009 62.100 0.030 0.000 0.913 230 T CB -0.229 68.673 68.868 0.057 0.000 1.046 230 T HN 0.331 nan 8.240 nan 0.000 0.553 231 K N 2.115 122.521 120.400 0.011 0.000 2.278 231 K HA 0.380 4.700 4.320 0.001 0.000 0.237 231 K C -0.693 175.901 176.600 -0.009 0.000 1.229 231 K CA -0.017 56.270 56.287 -0.001 0.000 1.155 231 K CB -0.388 32.112 32.500 0.001 0.000 1.590 231 K HN 0.500 nan 8.250 nan 0.000 0.290 232 I N 2.523 123.077 120.570 -0.027 0.000 2.406 232 I HA 0.326 4.496 4.170 0.001 0.000 0.290 232 I C -0.163 175.922 176.117 -0.054 0.000 0.999 232 I CA -0.862 60.415 61.300 -0.038 0.000 1.124 232 I CB 1.534 39.496 38.000 -0.064 0.000 1.289 232 I HN 0.176 nan 8.210 nan 0.000 0.441 233 I N 6.980 127.533 120.570 -0.028 0.000 2.330 233 I HA 0.344 4.515 4.170 0.001 0.000 0.289 233 I C -0.252 175.876 176.117 0.018 0.000 1.001 233 I CA -0.426 60.866 61.300 -0.013 0.000 1.193 233 I CB 0.979 38.979 38.000 0.000 0.000 1.345 233 I HN 0.322 nan 8.210 nan 0.000 0.461 234 L N 5.610 126.841 121.223 0.013 0.000 2.375 234 L HA 0.443 4.784 4.340 0.001 0.000 0.271 234 L C -0.262 176.735 176.870 0.211 0.000 1.107 234 L CA -0.415 54.483 54.840 0.096 0.000 0.806 234 L CB 1.473 43.498 42.059 -0.058 0.000 1.146 234 L HN 0.631 nan 8.230 nan 0.000 0.447 235 C N 2.630 122.138 119.300 0.348 0.000 2.522 235 C HA 0.335 4.796 4.460 0.001 0.000 0.344 235 C C -0.110 174.958 174.990 0.130 0.000 1.104 235 C CA -0.719 58.422 59.018 0.204 0.000 1.317 235 C CB 0.862 28.680 27.740 0.129 0.000 1.896 235 C HN 0.846 nan 8.230 nan 0.000 0.443 236 E N 3.686 123.945 120.200 0.099 0.000 2.324 236 E HA 0.395 4.745 4.350 0.001 0.000 0.271 236 E C 0.569 177.168 176.600 -0.001 0.000 1.028 236 E CA 0.312 56.708 56.400 -0.007 0.000 0.890 236 E CB 0.514 30.242 29.700 0.048 0.000 1.004 236 E HN 0.695 nan 8.360 nan 0.000 0.431 237 R N 2.976 123.453 120.500 -0.038 0.000 2.592 237 R HA 0.482 4.823 4.340 0.001 0.000 0.439 237 R C 0.105 176.414 176.300 0.016 0.000 0.995 237 R CA -0.204 55.907 56.100 0.017 0.000 1.141 237 R CB 0.010 30.336 30.300 0.043 0.000 1.495 237 R HN 0.664 nan 8.270 nan 0.000 0.579 238 G N 0.950 109.745 108.800 -0.007 0.000 2.675 238 G HA2 0.016 3.977 3.960 0.001 0.000 0.686 238 G HA3 0.016 3.977 3.960 0.001 0.000 0.686 238 G C -0.579 174.328 174.900 0.013 0.000 1.215 238 G CA -0.504 44.595 45.100 -0.001 0.000 0.777 238 G HN 0.554 nan 8.290 nan 0.000 0.638 239 I N -1.983 118.595 120.570 0.013 0.000 2.846 239 I HA 0.917 5.088 4.170 0.001 0.000 0.307 239 I C 0.105 176.245 176.117 0.039 0.000 1.053 239 I CA -1.691 59.641 61.300 0.053 0.000 1.050 239 I CB 2.138 40.154 38.000 0.027 0.000 1.239 239 I HN 0.655 nan 8.210 nan 0.000 0.439 240 R N 2.613 123.178 120.500 0.109 0.000 2.389 240 R HA 0.536 4.877 4.340 0.001 0.000 0.295 240 R C -0.177 176.134 176.300 0.018 0.000 1.075 240 R CA 0.515 56.645 56.100 0.050 0.000 1.005 240 R CB 0.689 31.100 30.300 0.184 0.000 0.987 240 R HN 0.991 nan 8.270 nan 0.000 0.452 241 T N 0.541 115.058 114.554 -0.063 0.000 2.669 241 T HA 0.293 4.644 4.350 0.001 0.000 0.283 241 T C 0.730 175.365 174.700 -0.108 0.000 1.019 241 T CA -0.538 61.493 62.100 -0.115 0.000 1.039 241 T CB 0.286 68.960 68.868 -0.323 0.000 1.374 241 T HN 0.462 nan 8.240 nan 0.000 0.523 242 F N -0.413 119.544 119.950 0.013 0.000 2.748 242 F HA 0.423 4.951 4.527 0.001 0.000 0.299 242 F C 0.628 176.428 175.800 0.001 0.000 1.154 242 F CA -0.478 57.526 58.000 0.007 0.000 1.446 242 F CB -0.629 38.377 39.000 0.009 0.000 1.112 242 F HN 0.512 nan 8.300 nan 0.000 0.584 243 E N 1.841 121.708 120.200 -0.555 0.000 2.259 243 E HA 0.183 4.533 4.350 0.001 0.000 0.281 243 E C 0.292 176.807 176.600 -0.142 0.000 1.037 243 E CA -0.264 55.945 56.400 -0.318 0.000 0.854 243 E CB 0.703 30.155 29.700 -0.413 0.000 1.051 243 E HN 0.095 nan 8.360 nan 0.000 0.409 244 K N 3.440 123.807 120.400 -0.056 0.000 2.373 244 K HA 0.251 4.572 4.320 0.001 0.000 0.202 244 K C 0.878 177.456 176.600 -0.037 0.000 1.025 244 K CA 0.506 56.768 56.287 -0.041 0.000 1.115 244 K CB 0.803 33.297 32.500 -0.011 0.000 0.858 244 K HN 0.446 nan 8.250 nan 0.000 0.525 245 A N 1.602 124.399 122.820 -0.038 0.000 2.119 245 A HA -0.031 4.290 4.320 0.001 0.000 0.217 245 A C 1.034 178.596 177.584 -0.037 0.000 1.153 245 A CA 0.994 53.013 52.037 -0.030 0.000 0.692 245 A CB -0.318 18.668 19.000 -0.023 0.000 0.799 245 A HN 0.334 nan 8.150 nan 0.000 0.458 246 T N -4.817 109.706 114.554 -0.052 0.000 2.924 246 T HA 0.540 4.891 4.350 0.001 0.000 0.291 246 T C 0.549 175.210 174.700 -0.064 0.000 1.045 246 T CA -0.705 61.364 62.100 -0.052 0.000 1.015 246 T CB 2.043 70.877 68.868 -0.056 0.000 1.103 246 T HN 0.169 nan 8.240 nan 0.000 0.496 247 R N 0.707 121.172 120.500 -0.058 0.000 2.066 247 R HA 0.050 4.391 4.340 0.001 0.000 0.232 247 R C -0.072 176.161 176.300 -0.111 0.000 1.131 247 R CA 1.341 57.393 56.100 -0.079 0.000 0.955 247 R CB -0.056 30.208 30.300 -0.059 0.000 0.851 247 R HN 0.744 nan 8.270 nan 0.000 0.432 248 N N -2.015 116.635 118.700 -0.084 0.000 2.629 248 N HA 0.222 4.963 4.740 0.001 0.000 0.279 248 N C -1.647 173.823 175.510 -0.066 0.000 1.344 248 N CA -0.647 52.354 53.050 -0.082 0.000 0.789 248 N CB 2.095 40.548 38.487 -0.056 0.000 1.508 248 N HN -0.232 nan 8.380 nan 0.000 0.516 249 T N 1.273 115.787 114.554 -0.066 0.000 2.753 249 T HA 0.272 4.622 4.350 0.001 0.000 0.297 249 T C -0.330 174.351 174.700 -0.033 0.000 0.981 249 T CA -0.452 61.610 62.100 -0.064 0.000 0.956 249 T CB 0.144 68.954 68.868 -0.097 0.000 0.936 249 T HN 0.260 nan 8.240 nan 0.000 0.463 250 L N 3.878 125.089 121.223 -0.020 0.000 2.559 250 L HA 0.169 4.510 4.340 0.001 0.000 0.274 250 L C 0.323 177.192 176.870 -0.003 0.000 1.205 250 L CA 0.211 55.049 54.840 -0.004 0.000 0.907 250 L CB 0.254 42.317 42.059 0.007 0.000 1.153 250 L HN 0.492 nan 8.230 nan 0.000 0.490 251 D N 4.431 124.833 120.400 0.003 0.000 2.557 251 D HA 0.051 4.692 4.640 0.001 0.000 0.236 251 D C 1.092 177.406 176.300 0.023 0.000 1.154 251 D CA -0.210 53.796 54.000 0.010 0.000 0.985 251 D CB 0.108 40.912 40.800 0.008 0.000 1.010 251 D HN 0.559 nan 8.370 nan 0.000 0.516 252 I N 1.483 122.066 120.570 0.023 0.000 2.454 252 I HA -0.202 3.968 4.170 0.001 0.000 0.254 252 I C 1.844 177.981 176.117 0.034 0.000 1.156 252 I CA 1.197 62.514 61.300 0.029 0.000 1.433 252 I CB 0.001 38.016 38.000 0.024 0.000 1.082 252 I HN 0.194 nan 8.210 nan 0.000 0.432 253 S N 0.699 116.418 115.700 0.033 0.000 2.419 253 S HA -0.149 4.322 4.470 0.001 0.000 0.235 253 S C 2.186 176.816 174.600 0.049 0.000 1.019 253 S CA 1.022 59.244 58.200 0.038 0.000 0.982 253 S CB -0.582 62.640 63.200 0.037 0.000 0.789 253 S HN 0.650 nan 8.310 nan 0.000 0.490 254 A N 1.115 123.968 122.820 0.056 0.000 2.019 254 A HA -0.024 4.296 4.320 0.001 0.000 0.219 254 A C 2.243 179.878 177.584 0.086 0.000 1.164 254 A CA 1.183 53.268 52.037 0.079 0.000 0.644 254 A CB -0.720 18.333 19.000 0.088 0.000 0.805 254 A HN 0.353 nan 8.150 nan 0.000 0.449 255 V N 1.205 121.160 119.914 0.068 0.000 2.223 255 V HA -0.166 3.955 4.120 0.001 0.000 0.244 255 V C 0.064 176.185 176.094 0.045 0.000 1.045 255 V CA 2.455 64.790 62.300 0.058 0.000 1.000 255 V CB -1.604 30.245 31.823 0.042 0.000 0.635 255 V HN 0.445 nan 8.190 nan 0.000 0.445 256 P HA -0.148 nan 4.420 nan 0.000 0.216 256 P C 1.846 179.177 177.300 0.051 0.000 1.150 256 P CA 1.679 64.801 63.100 0.036 0.000 0.837 256 P CB -0.045 31.673 31.700 0.030 0.000 0.786 257 I N -0.387 120.217 120.570 0.057 0.000 2.127 257 I HA -0.244 3.927 4.170 0.001 0.000 0.241 257 I C 2.681 178.839 176.117 0.069 0.000 1.075 257 I CA 1.544 62.883 61.300 0.066 0.000 1.334 257 I CB -0.661 37.382 38.000 0.072 0.000 1.040 257 I HN -0.175 nan 8.210 nan 0.000 0.405 258 I N 0.280 120.889 120.570 0.066 0.000 2.226 258 I HA -0.273 3.897 4.170 0.001 0.000 0.245 258 I C 2.709 178.859 176.117 0.055 0.000 1.100 258 I CA 1.330 62.657 61.300 0.044 0.000 1.374 258 I CB -0.409 37.619 38.000 0.047 0.000 1.057 258 I HN 0.151 nan 8.210 nan 0.000 0.413 259 R N 0.617 121.164 120.500 0.077 0.000 2.105 259 R HA -0.221 4.119 4.340 0.001 0.000 0.239 259 R C 2.277 178.636 176.300 0.099 0.000 1.135 259 R CA 1.401 57.564 56.100 0.106 0.000 0.967 259 R CB -0.247 30.105 30.300 0.088 0.000 0.861 259 R HN 0.173 nan 8.270 nan 0.000 0.442 260 K N 0.806 121.256 120.400 0.084 0.000 2.031 260 K HA -0.101 4.219 4.320 0.001 0.000 0.205 260 K C 1.772 178.434 176.600 0.104 0.000 1.049 260 K CA 1.335 57.675 56.287 0.087 0.000 0.939 260 K CB 0.195 32.740 32.500 0.075 0.000 0.717 260 K HN -0.039 nan 8.250 nan 0.000 0.438 261 E N -0.008 120.254 120.200 0.103 0.000 2.216 261 E HA 0.017 4.367 4.350 0.001 0.000 0.192 261 E C 0.277 176.964 176.600 0.145 0.000 0.988 261 E CA 0.340 56.826 56.400 0.143 0.000 0.834 261 E CB 0.238 30.037 29.700 0.165 0.000 0.772 261 E HN 0.151 nan 8.360 nan 0.000 0.479 262 S N -0.733 115.003 115.700 0.060 0.000 2.600 262 S HA 0.273 4.743 4.470 0.001 0.000 0.300 262 S C 0.328 174.932 174.600 0.007 0.000 1.087 262 S CA -0.659 57.521 58.200 -0.033 0.000 0.965 262 S CB 0.795 63.872 63.200 -0.206 0.000 1.089 262 S HN 0.261 nan 8.310 nan 0.000 0.496 263 H N 2.233 121.320 119.070 0.030 0.000 2.553 263 H HA 0.468 5.025 4.556 0.001 0.000 0.265 263 H C 0.180 175.485 175.328 -0.040 0.000 0.964 263 H CA -0.217 55.844 56.048 0.022 0.000 1.156 263 H CB -0.303 29.486 29.762 0.045 0.000 1.411 263 H HN 0.250 nan 8.280 nan 0.000 0.558 264 L N 2.261 123.295 121.223 -0.314 0.000 2.417 264 L HA 0.295 4.635 4.340 0.001 0.000 0.268 264 L C -2.011 174.796 176.870 -0.105 0.000 1.158 264 L CA -2.351 52.358 54.840 -0.217 0.000 0.819 264 L CB 0.579 42.459 42.059 -0.297 0.000 1.112 264 L HN 0.116 nan 8.230 nan 0.000 0.458 265 P HA 0.107 nan 4.420 nan 0.000 0.269 265 P C -0.818 176.549 177.300 0.112 0.000 1.209 265 P CA -0.072 62.958 63.100 -0.116 0.000 0.776 265 P CB 0.759 32.365 31.700 -0.157 0.000 0.876 266 I N 3.023 123.821 120.570 0.381 0.000 2.468 266 I HA 0.279 4.449 4.170 0.001 0.000 0.284 266 I C -1.149 175.087 176.117 0.198 0.000 1.038 266 I CA -0.869 60.571 61.300 0.234 0.000 1.083 266 I CB 0.454 38.564 38.000 0.183 0.000 1.223 266 I HN 0.150 nan 8.210 nan 0.000 0.443 267 L N 6.616 127.922 121.223 0.138 0.000 2.400 267 L HA 0.709 5.050 4.340 0.001 0.000 0.264 267 L C -0.521 176.403 176.870 0.090 0.000 1.061 267 L CA -1.229 53.660 54.840 0.082 0.000 0.799 267 L CB 1.552 43.639 42.059 0.047 0.000 1.240 267 L HN 0.204 nan 8.230 nan 0.000 0.461 268 V N -0.160 119.797 119.914 0.071 0.000 2.628 268 V HA 0.239 4.360 4.120 0.001 0.000 0.306 268 V C -0.779 175.358 176.094 0.073 0.000 1.045 268 V CA -0.522 61.825 62.300 0.078 0.000 0.905 268 V CB 2.048 33.925 31.823 0.091 0.000 0.997 268 V HN 0.659 nan 8.190 nan 0.000 0.436 269 D N 6.131 126.577 120.400 0.076 0.000 2.467 269 D HA 0.331 4.972 4.640 0.001 0.000 0.220 269 D C -1.541 174.793 176.300 0.057 0.000 1.103 269 D CA -2.078 51.972 54.000 0.084 0.000 0.886 269 D CB 1.969 42.851 40.800 0.136 0.000 1.025 269 D HN 0.241 nan 8.370 nan 0.000 0.514 270 P HA -0.016 nan 4.420 nan 0.000 0.231 270 P C 0.933 178.223 177.300 -0.017 0.000 1.168 270 P CA 0.289 63.406 63.100 0.029 0.000 0.779 270 P CB 0.648 32.378 31.700 0.051 0.000 0.844 271 S N -0.097 115.552 115.700 -0.085 0.000 2.356 271 S HA -0.068 4.402 4.470 0.001 0.000 0.219 271 S C 1.709 176.169 174.600 -0.234 0.000 1.036 271 S CA 0.994 59.069 58.200 -0.209 0.000 0.965 271 S CB -1.041 61.932 63.200 -0.379 0.000 0.864 271 S HN 0.398 nan 8.310 nan 0.000 0.471 272 H N 1.289 120.370 119.070 0.019 0.000 2.535 272 H HA 0.143 4.699 4.556 0.001 0.000 0.273 272 H C 2.431 177.753 175.328 -0.011 0.000 0.983 272 H CA 0.938 56.988 56.048 0.003 0.000 1.238 272 H CB 0.054 29.820 29.762 0.007 0.000 1.412 272 H HN 0.393 nan 8.280 nan 0.000 0.562 273 S N -0.224 115.521 115.700 0.076 0.000 2.325 273 S HA -0.091 4.380 4.470 0.001 0.000 0.213 273 S C 2.494 177.097 174.600 0.006 0.000 1.031 273 S CA 0.801 59.022 58.200 0.035 0.000 0.984 273 S CB -0.989 62.228 63.200 0.028 0.000 0.939 273 S HN 0.437 nan 8.310 nan 0.000 0.438 274 G N 0.844 109.643 108.800 -0.002 0.000 2.443 274 G HA2 0.305 4.266 3.960 0.001 0.000 0.219 274 G HA3 0.305 4.266 3.960 0.001 0.000 0.219 274 G C 1.249 176.139 174.900 -0.016 0.000 1.131 274 G CA 0.463 45.555 45.100 -0.013 0.000 0.775 274 G HN 1.566 nan 8.290 nan 0.000 0.547 275 G N -0.907 107.885 108.800 -0.014 0.000 2.179 275 G HA2 -0.293 3.667 3.960 0.001 0.000 0.257 275 G HA3 -0.293 3.667 3.960 0.001 0.000 0.257 275 G C 0.281 175.169 174.900 -0.019 0.000 1.010 275 G CA 0.594 45.687 45.100 -0.011 0.000 0.736 275 G HN 0.725 nan 8.290 nan 0.000 0.513 276 R N -0.952 119.535 120.500 -0.021 0.000 2.548 276 R HA 0.425 4.765 4.340 0.001 0.000 0.280 276 R C 1.353 177.644 176.300 -0.015 0.000 1.061 276 R CA -0.727 55.362 56.100 -0.018 0.000 0.915 276 R CB 0.800 31.091 30.300 -0.015 0.000 1.210 276 R HN 0.155 nan 8.270 nan 0.000 0.442 277 R N 1.290 121.781 120.500 -0.014 0.000 2.103 277 R HA -0.186 4.155 4.340 0.001 0.000 0.242 277 R C 1.015 177.319 176.300 0.006 0.000 1.142 277 R CA 2.622 58.719 56.100 -0.004 0.000 0.960 277 R CB 0.020 30.316 30.300 -0.006 0.000 0.858 277 R HN 0.611 nan 8.270 nan 0.000 0.439 278 D N -0.202 120.199 120.400 0.001 0.000 2.371 278 D HA -0.126 4.515 4.640 0.001 0.000 0.221 278 D C 1.558 177.861 176.300 0.005 0.000 0.986 278 D CA 0.676 54.679 54.000 0.005 0.000 0.899 278 D CB -0.093 40.707 40.800 0.001 0.000 0.902 278 D HN 0.382 nan 8.370 nan 0.000 0.530 279 L N -0.062 121.162 121.223 0.003 0.000 2.529 279 L HA 0.089 4.430 4.340 0.001 0.000 0.223 279 L C 2.203 179.080 176.870 0.012 0.000 1.113 279 L CA -0.080 54.763 54.840 0.004 0.000 0.861 279 L CB 0.277 42.335 42.059 -0.002 0.000 1.012 279 L HN -0.088 nan 8.230 nan 0.000 0.461 280 V N 0.487 120.412 119.914 0.018 0.000 2.307 280 V HA -0.277 3.844 4.120 0.001 0.000 0.245 280 V C 2.303 178.422 176.094 0.043 0.000 1.045 280 V CA 1.835 64.153 62.300 0.031 0.000 1.024 280 V CB -0.173 31.674 31.823 0.041 0.000 0.651 280 V HN 0.309 nan 8.190 nan 0.000 0.449 281 I N -0.079 120.514 120.570 0.038 0.000 2.163 281 I HA -0.127 4.044 4.170 0.001 0.000 0.240 281 I C -0.124 176.006 176.117 0.021 0.000 1.081 281 I CA 1.510 62.828 61.300 0.031 0.000 1.353 281 I CB -1.500 36.513 38.000 0.021 0.000 1.054 281 I HN 0.345 nan 8.210 nan 0.000 0.407 282 P HA -0.176 nan 4.420 nan 0.000 0.216 282 P C 1.904 179.213 177.300 0.015 0.000 1.153 282 P CA 1.579 64.685 63.100 0.009 0.000 0.858 282 P CB -0.012 31.692 31.700 0.007 0.000 0.789 283 L N -1.484 119.753 121.223 0.023 0.000 2.156 283 L HA -0.094 4.246 4.340 0.001 0.000 0.208 283 L C 2.324 179.226 176.870 0.053 0.000 1.095 283 L CA 1.230 56.089 54.840 0.032 0.000 0.770 283 L CB -0.871 41.206 42.059 0.030 0.000 0.914 283 L HN -0.016 nan 8.230 nan 0.000 0.439 284 S N -0.353 115.386 115.700 0.064 0.000 2.383 284 S HA -0.118 4.353 4.470 0.001 0.000 0.227 284 S C 2.051 176.691 174.600 0.067 0.000 1.026 284 S CA 0.954 59.217 58.200 0.105 0.000 0.981 284 S CB -0.162 63.109 63.200 0.119 0.000 0.818 284 S HN 0.349 nan 8.310 nan 0.000 0.472 285 R N 1.203 121.714 120.500 0.018 0.000 2.083 285 R HA -0.081 4.260 4.340 0.001 0.000 0.237 285 R C 2.639 178.926 176.300 -0.021 0.000 1.137 285 R CA 1.377 57.463 56.100 -0.023 0.000 0.951 285 R CB -0.638 29.648 30.300 -0.024 0.000 0.851 285 R HN 0.421 nan 8.270 nan 0.000 0.434 286 A N 1.295 124.116 122.820 0.003 0.000 1.908 286 A HA -0.191 4.130 4.320 0.001 0.000 0.218 286 A C 2.396 179.994 177.584 0.022 0.000 1.181 286 A CA 1.906 53.948 52.037 0.008 0.000 0.627 286 A CB -0.727 18.283 19.000 0.015 0.000 0.818 286 A HN 0.440 nan 8.150 nan 0.000 0.445 287 A N -0.239 122.617 122.820 0.059 0.000 1.865 287 A HA -0.176 4.144 4.320 0.001 0.000 0.217 287 A C 2.245 179.898 177.584 0.115 0.000 1.191 287 A CA 1.719 53.824 52.037 0.114 0.000 0.623 287 A CB -0.680 18.436 19.000 0.194 0.000 0.826 287 A HN 0.654 nan 8.150 nan 0.000 0.444 288 I N -0.848 119.736 120.570 0.023 0.000 2.315 288 I HA -0.193 3.977 4.170 0.001 0.000 0.248 288 I C 2.642 178.677 176.117 -0.136 0.000 1.117 288 I CA 1.284 62.453 61.300 -0.219 0.000 1.404 288 I CB -0.151 37.379 38.000 -0.784 0.000 1.071 288 I HN 0.340 nan 8.210 nan 0.000 0.419 289 A N -0.315 122.449 122.820 -0.093 0.000 1.930 289 A HA -0.168 4.152 4.320 0.001 0.000 0.217 289 A C 2.374 179.935 177.584 -0.038 0.000 1.175 289 A CA 1.682 53.678 52.037 -0.067 0.000 0.627 289 A CB -1.032 17.937 19.000 -0.051 0.000 0.815 289 A HN 0.355 nan 8.150 nan 0.000 0.443 290 V N -0.906 118.998 119.914 -0.017 0.000 2.809 290 V HA 0.224 4.345 4.120 0.001 0.000 0.256 290 V C 1.495 177.581 176.094 -0.013 0.000 1.080 290 V CA 1.998 64.295 62.300 -0.006 0.000 1.102 290 V CB 0.045 31.874 31.823 0.010 0.000 0.705 290 V HN 1.249 nan 8.190 nan 0.000 0.475 291 G N -1.185 107.602 108.800 -0.022 0.000 2.148 291 G HA2 0.029 3.990 3.960 0.001 0.000 0.120 291 G HA3 0.029 3.990 3.960 0.001 0.000 0.120 291 G C 0.123 174.951 174.900 -0.121 0.000 1.034 291 G CA 0.029 45.095 45.100 -0.057 0.000 0.710 291 G HN 1.086 nan 8.290 nan 0.000 0.495 292 A N -0.412 122.404 122.820 -0.006 0.000 2.386 292 A HA 0.630 4.951 4.320 0.001 0.000 0.248 292 A C 0.764 178.363 177.584 0.026 0.000 1.082 292 A CA 0.603 52.636 52.037 -0.007 0.000 0.789 292 A CB 0.212 19.296 19.000 0.140 0.000 1.025 292 A HN 0.580 nan 8.150 nan 0.000 0.490 293 H N -0.016 119.146 119.070 0.154 0.000 2.539 293 H HA 0.408 4.965 4.556 0.001 0.000 0.267 293 H C 1.013 176.258 175.328 -0.139 0.000 0.982 293 H CA 0.904 57.017 56.048 0.108 0.000 1.146 293 H CB 0.291 30.098 29.762 0.074 0.000 1.382 293 H HN 1.024 nan 8.280 nan 0.000 0.577 294 G N 0.185 108.790 108.800 -0.326 0.000 2.341 294 G HA2 0.255 4.216 3.960 0.001 0.000 0.293 294 G HA3 0.255 4.216 3.960 0.001 0.000 0.293 294 G C -1.687 172.911 174.900 -0.503 0.000 1.298 294 G CA -0.513 43.991 45.100 -0.992 0.000 0.868 294 G HN 0.209 nan 8.290 nan 0.000 0.540 295 I N -2.100 118.228 120.570 -0.403 0.000 2.769 295 I HA 0.854 5.024 4.170 0.001 0.000 0.298 295 I C -1.046 175.062 176.117 -0.015 0.000 1.128 295 I CA -1.359 59.894 61.300 -0.079 0.000 1.031 295 I CB 2.544 40.582 38.000 0.063 0.000 1.235 295 I HN 0.682 nan 8.210 nan 0.000 0.423 296 I N 5.406 126.000 120.570 0.040 0.000 2.389 296 I HA 0.635 4.806 4.170 0.001 0.000 0.288 296 I C -1.343 174.818 176.117 0.073 0.000 0.999 296 I CA -0.700 60.638 61.300 0.064 0.000 1.129 296 I CB 1.501 39.544 38.000 0.072 0.000 1.288 296 I HN 0.466 nan 8.210 nan 0.000 0.444 297 V N 6.716 126.677 119.914 0.078 0.000 2.588 297 V HA 0.353 4.473 4.120 0.001 0.000 0.304 297 V C -0.241 175.861 176.094 0.014 0.000 1.042 297 V CA -0.751 61.593 62.300 0.073 0.000 0.877 297 V CB 1.795 33.747 31.823 0.215 0.000 0.996 297 V HN 0.713 nan 8.190 nan 0.000 0.425 298 E N 3.288 123.473 120.200 -0.025 0.000 2.194 298 E HA 0.554 4.905 4.350 0.001 0.000 0.284 298 E C -1.473 175.127 176.600 -0.001 0.000 1.035 298 E CA -0.219 56.170 56.400 -0.018 0.000 0.836 298 E CB 1.381 31.049 29.700 -0.053 0.000 1.070 298 E HN 0.514 nan 8.360 nan 0.000 0.401 299 V N 5.125 125.030 119.914 -0.015 0.000 2.709 299 V HA 0.342 4.462 4.120 0.001 0.000 0.308 299 V C -0.621 175.543 176.094 0.116 0.000 1.062 299 V CA -0.871 61.433 62.300 0.007 0.000 0.901 299 V CB 1.854 33.536 31.823 -0.234 0.000 1.003 299 V HN 0.702 nan 8.190 nan 0.000 0.425 300 H N 5.844 124.937 119.070 0.038 0.000 2.974 300 H HA 0.394 4.951 4.556 0.001 0.000 0.366 300 H C -2.386 172.836 175.328 -0.176 0.000 1.155 300 H CA -1.626 54.413 56.048 -0.015 0.000 1.186 300 H CB 3.547 33.277 29.762 -0.053 0.000 1.799 300 H HN 0.338 nan 8.280 nan 0.000 0.541 301 P HA -0.048 nan 4.420 nan 0.000 0.220 301 P C -0.447 176.613 177.300 -0.400 0.000 1.148 301 P CA 1.116 63.650 63.100 -0.944 0.000 0.803 301 P CB 0.673 31.875 31.700 -0.831 0.000 0.782 302 E N -1.147 119.113 120.200 0.101 0.000 3.352 302 E HA 0.166 4.516 4.350 0.001 0.000 0.254 302 E C -2.272 174.299 176.600 -0.048 0.000 1.229 302 E CA -1.591 54.820 56.400 0.019 0.000 0.949 302 E CB 1.178 30.866 29.700 -0.020 0.000 1.373 302 E HN 0.108 nan 8.360 nan 0.000 0.392 303 P HA -0.189 nan 4.420 nan 0.000 0.218 303 P C 0.875 178.037 177.300 -0.231 0.000 1.148 303 P CA 1.151 64.104 63.100 -0.246 0.000 0.822 303 P CB 0.314 31.949 31.700 -0.108 0.000 0.784 304 E N -0.386 119.725 120.200 -0.148 0.000 2.409 304 E HA -0.097 4.254 4.350 0.001 0.000 0.198 304 E C 1.136 177.657 176.600 -0.132 0.000 1.024 304 E CA 0.704 57.032 56.400 -0.120 0.000 0.861 304 E CB -0.176 29.474 29.700 -0.083 0.000 0.788 304 E HN 0.400 nan 8.360 nan 0.000 0.521 305 K N 0.145 120.445 120.400 -0.166 0.000 2.387 305 K HA 0.246 4.567 4.320 0.001 0.000 0.203 305 K C 0.091 176.563 176.600 -0.213 0.000 1.030 305 K CA -0.299 55.902 56.287 -0.143 0.000 1.099 305 K CB 1.269 33.719 32.500 -0.083 0.000 0.863 305 K HN -0.066 nan 8.250 nan 0.000 0.529 306 A N 1.115 123.699 122.820 -0.394 0.000 2.445 306 A HA 0.126 4.447 4.320 0.001 0.000 0.242 306 A C 1.058 178.489 177.584 -0.255 0.000 1.075 306 A CA -0.076 51.646 52.037 -0.525 0.000 0.777 306 A CB 0.179 18.752 19.000 -0.711 0.000 1.013 306 A HN 0.284 nan 8.150 nan 0.000 0.493 307 L N 1.262 122.349 121.223 -0.227 0.000 2.418 307 L HA 0.079 4.420 4.340 0.001 0.000 0.218 307 L C 0.955 177.756 176.870 -0.115 0.000 1.125 307 L CA 1.085 55.768 54.840 -0.261 0.000 0.835 307 L CB -0.346 41.322 42.059 -0.651 0.000 0.953 307 L HN 0.846 nan 8.230 nan 0.000 0.454 308 S N -2.626 113.041 115.700 -0.054 0.000 2.533 308 S HA 0.331 4.802 4.470 0.001 0.000 0.271 308 S C -0.407 174.205 174.600 0.019 0.000 1.143 308 S CA -0.729 57.497 58.200 0.043 0.000 0.891 308 S CB 2.002 65.303 63.200 0.168 0.000 1.105 308 S HN 0.146 nan 8.310 nan 0.000 0.468 309 D N 1.127 121.545 120.400 0.031 0.000 2.772 309 D HA -0.120 4.520 4.640 0.001 0.000 0.233 309 D C 1.229 177.516 176.300 -0.022 0.000 1.143 309 D CA 1.600 55.622 54.000 0.037 0.000 0.700 309 D CB -1.211 39.657 40.800 0.113 0.000 1.076 309 D HN 0.876 nan 8.370 nan 0.000 0.430 310 G N 0.422 109.177 108.800 -0.074 0.000 2.418 310 G HA2 -0.314 3.647 3.960 0.001 0.000 0.217 310 G HA3 -0.314 3.647 3.960 0.001 0.000 0.217 310 G C 1.384 176.234 174.900 -0.084 0.000 1.158 310 G CA 1.153 46.175 45.100 -0.130 0.000 0.771 310 G HN 0.458 nan 8.290 nan 0.000 0.545 311 K N 0.706 121.074 120.400 -0.054 0.000 2.152 311 K HA -0.136 4.184 4.320 0.001 0.000 0.206 311 K C 2.318 178.897 176.600 -0.034 0.000 1.048 311 K CA 1.541 57.803 56.287 -0.041 0.000 0.933 311 K CB -0.081 32.402 32.500 -0.028 0.000 0.721 311 K HN 0.494 nan 8.250 nan 0.000 0.447 312 Q N 0.001 119.781 119.800 -0.034 0.000 2.319 312 Q HA 0.126 4.467 4.340 0.001 0.000 0.202 312 Q C -0.122 175.851 176.000 -0.046 0.000 0.896 312 Q CA 0.025 55.801 55.803 -0.045 0.000 0.942 312 Q CB 0.602 29.294 28.738 -0.076 0.000 1.083 312 Q HN -0.022 nan 8.270 nan 0.000 0.510 313 S N 1.677 117.357 115.700 -0.034 0.000 2.565 313 S HA 0.399 4.869 4.470 0.001 0.000 0.274 313 S C 0.230 174.841 174.600 0.019 0.000 1.309 313 S CA -0.595 57.601 58.200 -0.007 0.000 1.043 313 S CB 0.829 64.028 63.200 -0.001 0.000 0.939 313 S HN 0.257 nan 8.310 nan 0.000 0.504 314 L N 3.078 124.337 121.223 0.061 0.000 2.395 314 L HA 0.310 4.650 4.340 0.001 0.000 0.269 314 L C 0.537 177.473 176.870 0.109 0.000 1.133 314 L CA -0.885 54.016 54.840 0.103 0.000 0.812 314 L CB 0.404 42.578 42.059 0.191 0.000 1.125 314 L HN 0.656 nan 8.230 nan 0.000 0.452 315 D N 0.392 120.845 120.400 0.089 0.000 2.433 315 D HA 0.058 4.698 4.640 0.001 0.000 0.255 315 D C 0.888 177.306 176.300 0.198 0.000 1.226 315 D CA -0.368 53.666 54.000 0.057 0.000 1.015 315 D CB 0.459 41.234 40.800 -0.042 0.000 1.091 315 D HN 0.189 nan 8.370 nan 0.000 0.527 316 F N -0.220 119.612 119.950 -0.198 0.000 2.134 316 F HA -0.080 4.447 4.527 0.001 0.000 0.299 316 F C 2.282 178.033 175.800 -0.082 0.000 1.097 316 F CA 1.008 58.752 58.000 -0.427 0.000 1.264 316 F CB -0.830 37.505 39.000 -1.109 0.000 1.001 316 F HN 0.350 nan 8.300 nan 0.000 0.479 317 E N 0.103 120.400 120.200 0.162 0.000 2.158 317 E HA -0.074 4.277 4.350 0.001 0.000 0.191 317 E C 2.530 179.233 176.600 0.171 0.000 0.982 317 E CA 0.432 56.942 56.400 0.183 0.000 0.823 317 E CB -0.452 29.314 29.700 0.109 0.000 0.766 317 E HN 0.370 nan 8.360 nan 0.000 0.468 318 L N -0.085 121.230 121.223 0.154 0.000 2.093 318 L HA -0.138 4.202 4.340 0.001 0.000 0.208 318 L C 2.401 179.381 176.870 0.183 0.000 1.085 318 L CA 0.824 55.746 54.840 0.136 0.000 0.755 318 L CB -0.407 41.721 42.059 0.115 0.000 0.904 318 L HN 0.051 nan 8.230 nan 0.000 0.435 319 F N 1.113 121.143 119.950 0.135 0.000 2.134 319 F HA -0.252 4.276 4.527 0.001 0.000 0.299 319 F C 2.602 178.500 175.800 0.163 0.000 1.097 319 F CA 1.731 59.823 58.000 0.153 0.000 1.264 319 F CB -0.202 38.913 39.000 0.192 0.000 1.001 319 F HN -0.094 nan 8.300 nan 0.000 0.479 320 K N 0.155 120.681 120.400 0.209 0.000 2.063 320 K HA -0.279 4.041 4.320 0.001 0.000 0.208 320 K C 2.152 178.716 176.600 -0.061 0.000 1.048 320 K CA 1.808 58.125 56.287 0.050 0.000 0.928 320 K CB -0.316 32.312 32.500 0.214 0.000 0.713 320 K HN 0.260 nan 8.250 nan 0.000 0.442 321 E N 1.103 121.300 120.200 -0.005 0.000 2.058 321 E HA -0.225 4.125 4.350 0.001 0.000 0.194 321 E C 1.904 178.458 176.600 -0.078 0.000 0.997 321 E CA 1.349 57.733 56.400 -0.027 0.000 0.801 321 E CB -0.464 29.240 29.700 0.007 0.000 0.746 321 E HN 0.290 nan 8.360 nan 0.000 0.450 322 L N -0.037 121.121 121.223 -0.108 0.000 1.997 322 L HA -0.187 4.153 4.340 0.001 0.000 0.216 322 L C 2.352 179.104 176.870 -0.196 0.000 1.074 322 L CA 1.904 56.661 54.840 -0.138 0.000 0.763 322 L CB -0.896 41.075 42.059 -0.148 0.000 0.890 322 L HN 0.177 nan 8.230 nan 0.000 0.434 323 V N -0.456 119.246 119.914 -0.353 0.000 2.343 323 V HA -0.332 3.788 4.120 0.001 0.000 0.247 323 V C 2.592 178.602 176.094 -0.140 0.000 1.051 323 V CA 2.075 64.209 62.300 -0.277 0.000 1.036 323 V CB -0.756 30.847 31.823 -0.366 0.000 0.654 323 V HN 0.585 nan 8.190 nan 0.000 0.451 324 Q N -0.362 119.364 119.800 -0.123 0.000 2.084 324 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 324 Q C 2.308 178.267 176.000 -0.068 0.000 0.978 324 Q CA 1.766 57.522 55.803 -0.078 0.000 0.844 324 Q CB -0.167 28.536 28.738 -0.059 0.000 0.898 324 Q HN 0.710 nan 8.270 nan 0.000 0.426 325 E N -0.047 120.111 120.200 -0.070 0.000 2.072 325 E HA -0.144 4.207 4.350 0.001 0.000 0.191 325 E C 2.025 178.574 176.600 -0.084 0.000 0.985 325 E CA 0.792 57.153 56.400 -0.065 0.000 0.801 325 E CB 0.026 29.694 29.700 -0.052 0.000 0.750 325 E HN 0.325 nan 8.360 nan 0.000 0.452 326 M N 0.900 120.447 119.600 -0.088 0.000 2.117 326 M HA -0.140 4.340 4.480 0.001 0.000 0.262 326 M C 1.977 178.201 176.300 -0.127 0.000 1.065 326 M CA 1.552 56.775 55.300 -0.130 0.000 1.114 326 M CB -0.733 31.848 32.600 -0.032 0.000 1.361 326 M HN -0.023 nan 8.290 nan 0.000 0.408 327 K N 0.548 120.905 120.400 -0.072 0.000 2.097 327 K HA -0.164 4.157 4.320 0.001 0.000 0.205 327 K C 2.002 178.565 176.600 -0.062 0.000 1.050 327 K CA 1.405 57.661 56.287 -0.052 0.000 0.938 327 K CB -0.159 32.321 32.500 -0.033 0.000 0.718 327 K HN 0.408 nan 8.250 nan 0.000 0.442 328 K N 1.209 121.570 120.400 -0.064 0.000 2.097 328 K HA -0.110 4.211 4.320 0.001 0.000 0.205 328 K C 1.942 178.499 176.600 -0.073 0.000 1.050 328 K CA 1.174 57.426 56.287 -0.058 0.000 0.938 328 K CB -0.196 32.275 32.500 -0.049 0.000 0.718 328 K HN 0.030 nan 8.250 nan 0.000 0.442 329 L N 0.976 122.139 121.223 -0.099 0.000 2.093 329 L HA -0.065 4.275 4.340 0.001 0.000 0.208 329 L C 2.837 179.628 176.870 -0.132 0.000 1.085 329 L CA 1.016 55.786 54.840 -0.117 0.000 0.755 329 L CB -0.565 41.402 42.059 -0.153 0.000 0.904 329 L HN 0.404 nan 8.230 nan 0.000 0.435 330 A N -0.069 122.658 122.820 -0.155 0.000 1.940 330 A HA -0.262 4.059 4.320 0.001 0.000 0.219 330 A C 1.879 179.416 177.584 -0.079 0.000 1.176 330 A CA 2.103 54.058 52.037 -0.137 0.000 0.631 330 A CB -0.527 18.408 19.000 -0.109 0.000 0.814 330 A HN 0.354 nan 8.150 nan 0.000 0.446 331 D N -0.037 120.325 120.400 -0.063 0.000 2.117 331 D HA -0.057 4.584 4.640 0.001 0.000 0.197 331 D C 2.190 178.463 176.300 -0.045 0.000 0.987 331 D CA 1.590 55.563 54.000 -0.044 0.000 0.829 331 D CB -0.394 40.384 40.800 -0.037 0.000 0.961 331 D HN 0.441 nan 8.370 nan 0.000 0.460 332 A N 0.028 122.817 122.820 -0.052 0.000 1.968 332 A HA -0.027 4.294 4.320 0.001 0.000 0.217 332 A C 2.186 179.742 177.584 -0.047 0.000 1.169 332 A CA 0.688 52.697 52.037 -0.046 0.000 0.638 332 A CB -0.442 18.530 19.000 -0.047 0.000 0.812 332 A HN 0.218 nan 8.150 nan 0.000 0.446 333 L N -1.191 119.996 121.223 -0.060 0.000 2.509 333 L HA 0.224 4.565 4.340 0.001 0.000 0.222 333 L C 1.536 178.377 176.870 -0.047 0.000 1.123 333 L CA 0.518 55.324 54.840 -0.058 0.000 0.856 333 L CB -0.134 41.876 42.059 -0.082 0.000 0.985 333 L HN 0.506 nan 8.230 nan 0.000 0.456 334 G N 1.356 110.128 108.800 -0.046 0.000 2.273 334 G HA2 -0.223 3.738 3.960 0.001 0.000 0.280 334 G HA3 -0.223 3.738 3.960 0.001 0.000 0.280 334 G C 0.101 174.971 174.900 -0.050 0.000 1.047 334 G CA 0.368 45.443 45.100 -0.043 0.000 0.869 334 G HN 0.268 nan 8.290 nan 0.000 0.502 335 V N -3.412 116.473 119.914 -0.048 0.000 2.881 335 V HA 0.939 5.060 4.120 0.001 0.000 0.316 335 V C 0.059 176.143 176.094 -0.016 0.000 1.070 335 V CA -1.674 60.604 62.300 -0.036 0.000 0.976 335 V CB 2.078 33.907 31.823 0.010 0.000 1.038 335 V HN 0.420 nan 8.190 nan 0.000 0.446 336 K N 2.411 122.803 120.400 -0.013 0.000 2.240 336 K HA 0.599 4.920 4.320 0.001 0.000 0.271 336 K C -0.963 175.768 176.600 0.218 0.000 1.018 336 K CA -0.408 55.921 56.287 0.071 0.000 0.874 336 K CB 1.236 33.759 32.500 0.038 0.000 1.098 336 K HN 0.702 nan 8.250 nan 0.000 0.458 337 V N 5.659 125.686 119.914 0.189 0.000 2.530 337 V HA 0.273 4.393 4.120 0.001 0.000 0.282 337 V C 0.015 176.241 176.094 0.219 0.000 1.048 337 V CA -0.308 62.140 62.300 0.247 0.000 0.997 337 V CB 0.490 32.425 31.823 0.186 0.000 0.987 337 V HN 1.071 nan 8.190 nan 0.000 0.477 338 N N 0.000 118.831 118.700 0.219 0.000 1.763 338 N HA 0.000 4.741 4.740 0.001 0.000 0.220 338 N CA 0.000 53.135 53.050 0.142 0.000 0.885 338 N CB 0.000 38.554 38.487 0.111 0.000 1.341 338 N HN 0.000 nan 8.380 nan 0.000 0.667