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 2y0f_1_B DATA FIRST_RESID 4 DATA SEQUENCE MRRPTPTVYV GRVPIGGAHP IAVQSMTNTP TRDVEATTAQ VLELHRAGSE DATA SEQUENCE IVRLTVNDEE AAKAVPEIKR RLLAEGVEVP LVGDFHFNGH LLLRKYPKMA DATA SEQUENCE EALDKFRINP GXXXXXXXXX EHFAEMIRIA MDLGKPVRIG ANWGSLDPAL DATA SEQUENCE LTELMDRNAS RPEPKSAHEV VLEALVESAV RAYEAALEMG LGEDKLVLSA DATA SEQUENCE KVSKARDLVW VYRELARRTQ APLHLGLTEA GMGVKGIVAS AAALAPLLLE DATA SEQUENCE GIGDTIRVSL TPSPKEPRTK EVEVAQEILQ ALGLRAFAPE VTSCPGCGRT DATA SEQUENCE TSTFFQELAE EVSRRLKERL PEWRARYPGV EELKVAVMGC VVNGPGESKH DATA SEQUENCE AHIGISLPGA GEEPKAPVYA DGKLLTILKG EGIAEEFLRL VEDYVKTRFA DATA SEQUENCE PKA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.284 176.300 -0.027 0.000 1.140 4 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 4 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 5 R N 1.619 122.106 120.500 -0.023 0.000 2.522 5 R HA 0.512 4.851 4.340 -0.002 0.000 0.273 5 R C -1.367 174.926 176.300 -0.013 0.000 1.133 5 R CA -0.335 55.754 56.100 -0.018 0.000 0.969 5 R CB 1.616 31.904 30.300 -0.020 0.000 1.235 5 R HN 0.473 nan 8.270 nan 0.000 0.433 6 R N 4.952 125.446 120.500 -0.009 0.000 2.489 6 R HA 0.311 4.650 4.340 -0.002 0.000 0.287 6 R C -1.990 174.310 176.300 -0.000 0.000 1.053 6 R CA -1.104 54.992 56.100 -0.006 0.000 1.036 6 R CB 0.508 30.804 30.300 -0.007 0.000 0.966 6 R HN 0.365 nan 8.270 nan 0.000 0.432 7 P HA 0.138 nan 4.420 nan 0.000 0.275 7 P C -1.111 176.200 177.300 0.017 0.000 1.227 7 P CA -0.183 62.922 63.100 0.008 0.000 0.781 7 P CB 1.563 33.267 31.700 0.007 0.000 0.906 8 T N -0.481 114.090 114.554 0.028 0.000 2.843 8 T HA 0.623 4.972 4.350 -0.002 0.000 0.302 8 T C -2.950 171.779 174.700 0.048 0.000 1.232 8 T CA -2.239 59.883 62.100 0.037 0.000 1.009 8 T CB 0.905 69.794 68.868 0.035 0.000 1.254 8 T HN 0.074 nan 8.240 nan 0.000 0.504 9 P HA 0.246 nan 4.420 nan 0.000 0.268 9 P C -0.275 177.046 177.300 0.036 0.000 1.208 9 P CA -0.100 63.031 63.100 0.053 0.000 0.777 9 P CB -0.016 31.719 31.700 0.058 0.000 0.875 10 T N 1.114 115.683 114.554 0.025 0.000 2.832 10 T HA 0.297 4.646 4.350 -0.002 0.000 0.296 10 T C 0.035 174.656 174.700 -0.132 0.000 0.968 10 T CA -0.223 61.825 62.100 -0.086 0.000 1.107 10 T CB 0.340 69.134 68.868 -0.123 0.000 0.916 10 T HN 0.078 nan 8.240 nan 0.000 0.517 11 V N 4.412 124.203 119.914 -0.205 0.000 2.378 11 V HA 0.296 4.414 4.120 -0.002 0.000 0.288 11 V C -0.857 175.084 176.094 -0.256 0.000 1.016 11 V CA -1.012 61.210 62.300 -0.130 0.000 0.840 11 V CB 0.767 32.563 31.823 -0.045 0.000 0.994 11 V HN 0.782 nan 8.190 nan 0.000 0.431 12 Y N 3.457 123.719 120.300 -0.063 0.000 2.436 12 Y HA 0.342 4.891 4.550 -0.002 0.000 0.343 12 Y C 0.421 176.293 175.900 -0.048 0.000 1.008 12 Y CA -0.067 57.992 58.100 -0.068 0.000 1.241 12 Y CB 1.343 39.769 38.460 -0.058 0.000 1.153 12 Y HN 0.388 nan 8.280 nan 0.000 0.521 13 V N 5.464 125.416 119.914 0.064 0.000 2.304 13 V HA 0.412 4.531 4.120 -0.002 0.000 0.269 13 V C 0.866 177.009 176.094 0.082 0.000 1.036 13 V CA 0.143 62.475 62.300 0.053 0.000 0.840 13 V CB 0.204 32.044 31.823 0.027 0.000 1.036 13 V HN 1.146 nan 8.190 nan 0.000 0.466 14 G N 6.108 114.955 108.800 0.077 0.000 2.660 14 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.321 14 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.321 14 G C 0.887 175.856 174.900 0.114 0.000 1.246 14 G CA 0.615 45.755 45.100 0.067 0.000 1.000 14 G HN 0.591 nan 8.290 nan 0.000 0.550 15 R N 0.066 120.627 120.500 0.101 0.000 2.317 15 R HA 0.288 4.627 4.340 -0.002 0.000 0.208 15 R C 0.246 176.671 176.300 0.208 0.000 0.914 15 R CA 0.367 56.545 56.100 0.129 0.000 1.060 15 R CB 0.344 30.688 30.300 0.073 0.000 1.015 15 R HN 0.286 nan 8.270 nan 0.000 0.498 16 V N 4.579 124.597 119.914 0.172 0.000 2.357 16 V HA 0.259 4.378 4.120 -0.002 0.000 0.284 16 V C -2.237 173.802 176.094 -0.091 0.000 1.018 16 V CA -2.159 60.184 62.300 0.071 0.000 0.841 16 V CB 1.997 33.850 31.823 0.049 0.000 0.991 16 V HN -0.021 nan 8.190 nan 0.000 0.437 17 P HA 0.464 nan 4.420 nan 0.000 0.287 17 P C -0.906 176.120 177.300 -0.457 0.000 1.281 17 P CA -0.304 62.320 63.100 -0.794 0.000 0.781 17 P CB 1.396 32.323 31.700 -1.288 0.000 0.903 18 I N 2.956 123.296 120.570 -0.383 0.000 2.433 18 I HA 0.778 4.947 4.170 -0.002 0.000 0.292 18 I C 0.644 176.683 176.117 -0.130 0.000 1.001 18 I CA 0.298 61.503 61.300 -0.159 0.000 1.119 18 I CB 1.756 39.709 38.000 -0.079 0.000 1.289 18 I HN 0.634 nan 8.210 nan 0.000 0.438 19 G N 3.007 111.807 108.800 -0.000 0.000 2.352 19 G HA2 0.346 4.305 3.960 -0.002 0.000 0.305 19 G HA3 0.346 4.305 3.960 -0.002 0.000 0.305 19 G C 0.457 175.426 174.900 0.116 0.000 1.537 19 G CA -0.354 44.787 45.100 0.068 0.000 0.959 19 G HN 0.837 nan 8.290 nan 0.000 0.668 20 G N 0.227 109.068 108.800 0.069 0.000 2.596 20 G HA2 0.073 4.032 3.960 -0.002 0.000 0.223 20 G HA3 0.073 4.032 3.960 -0.002 0.000 0.223 20 G C 1.881 176.783 174.900 0.003 0.000 1.120 20 G CA 2.451 47.571 45.100 0.032 0.000 0.752 20 G HN 1.907 nan 8.290 nan 0.000 0.596 21 A N -0.786 122.031 122.820 -0.005 0.000 2.235 21 A HA 0.257 4.576 4.320 -0.002 0.000 0.208 21 A C 0.773 178.095 177.584 -0.436 0.000 1.172 21 A CA 0.183 52.079 52.037 -0.235 0.000 0.786 21 A CB -0.124 18.686 19.000 -0.315 0.000 0.804 21 A HN 0.501 nan 8.150 nan 0.000 0.479 22 H N -1.094 117.961 119.070 -0.025 0.000 2.865 22 H HA 0.353 4.908 4.556 -0.002 0.000 0.372 22 H C -2.705 172.612 175.328 -0.019 0.000 1.173 22 H CA -2.083 53.950 56.048 -0.025 0.000 1.147 22 H CB 1.065 30.793 29.762 -0.056 0.000 1.805 22 H HN 0.006 nan 8.280 nan 0.000 0.553 23 P HA 0.024 nan 4.420 nan 0.000 0.269 23 P C 0.168 177.492 177.300 0.039 0.000 1.211 23 P CA 0.064 63.194 63.100 0.050 0.000 0.781 23 P CB 0.669 32.394 31.700 0.042 0.000 0.877 24 I N 0.817 121.393 120.570 0.011 0.000 2.471 24 I HA 0.193 4.362 4.170 -0.002 0.000 0.286 24 I C 0.857 176.978 176.117 0.006 0.000 1.079 24 I CA -0.135 61.167 61.300 0.003 0.000 1.398 24 I CB 0.436 38.427 38.000 -0.015 0.000 1.403 24 I HN 0.317 nan 8.210 nan 0.000 0.530 25 A N 6.771 129.600 122.820 0.015 0.000 2.354 25 A HA 0.569 4.888 4.320 -0.002 0.000 0.269 25 A C -0.306 177.294 177.584 0.026 0.000 1.109 25 A CA -0.416 51.637 52.037 0.028 0.000 0.800 25 A CB 0.658 19.682 19.000 0.040 0.000 1.045 25 A HN 0.473 nan 8.150 nan 0.000 0.489 26 V N 2.667 122.606 119.914 0.041 0.000 2.394 26 V HA 0.374 4.493 4.120 -0.002 0.000 0.282 26 V C 0.242 176.378 176.094 0.070 0.000 1.031 26 V CA -0.275 62.051 62.300 0.043 0.000 0.881 26 V CB 1.154 33.008 31.823 0.052 0.000 0.982 26 V HN 1.021 nan 8.190 nan 0.000 0.451 27 Q N 3.590 123.438 119.800 0.079 0.000 2.306 27 Q HA 0.742 5.081 4.340 -0.002 0.000 0.265 27 Q C -0.461 175.600 176.000 0.101 0.000 1.022 27 Q CA -0.450 55.422 55.803 0.115 0.000 0.853 27 Q CB 2.066 30.919 28.738 0.192 0.000 1.327 27 Q HN 0.917 nan 8.270 nan 0.000 0.449 28 S N 2.730 118.487 115.700 0.095 0.000 2.732 28 S HA 0.787 5.256 4.470 -0.002 0.000 0.293 28 S C -0.862 173.780 174.600 0.071 0.000 1.159 28 S CA -0.996 57.251 58.200 0.078 0.000 0.847 28 S CB 1.547 64.789 63.200 0.070 0.000 1.169 28 S HN 0.759 nan 8.310 nan 0.000 0.501 29 M N 1.873 121.508 119.600 0.057 0.000 2.433 29 M HA 0.445 4.924 4.480 -0.002 0.000 0.290 29 M C -0.935 175.384 176.300 0.033 0.000 1.173 29 M CA -0.362 54.965 55.300 0.045 0.000 0.905 29 M CB 2.464 35.094 32.600 0.050 0.000 1.692 29 M HN 1.070 nan 8.290 nan 0.000 0.462 30 T N -0.203 114.363 114.554 0.021 0.000 2.882 30 T HA 0.357 4.706 4.350 -0.002 0.000 0.287 30 T C 0.321 175.026 174.700 0.009 0.000 1.014 30 T CA -0.613 61.495 62.100 0.014 0.000 1.049 30 T CB 0.864 69.734 68.868 0.005 0.000 1.001 30 T HN 0.689 nan 8.240 nan 0.000 0.525 31 N N 0.370 119.073 118.700 0.006 0.000 2.282 31 N HA 0.121 4.860 4.740 -0.002 0.000 0.185 31 N C 0.444 175.951 175.510 -0.005 0.000 1.099 31 N CA 0.182 53.234 53.050 0.003 0.000 0.878 31 N CB 0.277 38.767 38.487 0.006 0.000 0.993 31 N HN 0.912 nan 8.380 nan 0.000 0.481 32 T N -0.494 114.056 114.554 -0.008 0.000 2.928 32 T HA 0.455 4.804 4.350 -0.002 0.000 0.284 32 T C -2.684 172.003 174.700 -0.022 0.000 1.008 32 T CA -1.784 60.309 62.100 -0.013 0.000 1.057 32 T CB 1.487 70.348 68.868 -0.010 0.000 1.018 32 T HN -0.096 nan 8.240 nan 0.000 0.493 33 P HA 0.121 nan 4.420 nan 0.000 0.261 33 P C 0.825 178.103 177.300 -0.036 0.000 1.203 33 P CA -0.008 63.072 63.100 -0.034 0.000 0.767 33 P CB 0.121 31.803 31.700 -0.031 0.000 0.785 34 T N 2.904 117.431 114.554 -0.044 0.000 2.977 34 T HA -0.130 4.218 4.350 -0.002 0.000 0.271 34 T C 1.704 176.375 174.700 -0.048 0.000 1.105 34 T CA 1.067 63.139 62.100 -0.046 0.000 1.116 34 T CB -0.202 68.631 68.868 -0.058 0.000 0.878 34 T HN 0.451 nan 8.240 nan 0.000 0.509 35 R N 1.407 121.878 120.500 -0.048 0.000 2.091 35 R HA -0.032 4.307 4.340 -0.002 0.000 0.238 35 R C 1.099 177.376 176.300 -0.037 0.000 1.136 35 R CA 0.938 57.010 56.100 -0.047 0.000 0.959 35 R CB -0.264 30.010 30.300 -0.042 0.000 0.856 35 R HN 0.264 nan 8.270 nan 0.000 0.437 36 D N 0.865 121.246 120.400 -0.031 0.000 2.359 36 D HA 0.016 4.655 4.640 -0.002 0.000 0.250 36 D C 0.929 177.216 176.300 -0.021 0.000 1.264 36 D CA 0.033 54.019 54.000 -0.023 0.000 0.911 36 D CB 1.292 42.081 40.800 -0.020 0.000 1.056 36 D HN -0.141 nan 8.370 nan 0.000 0.499 37 V N 4.173 124.075 119.914 -0.020 0.000 2.548 37 V HA -0.145 3.974 4.120 -0.002 0.000 0.249 37 V C 2.285 178.372 176.094 -0.010 0.000 1.055 37 V CA 0.883 63.173 62.300 -0.016 0.000 1.065 37 V CB -0.247 31.566 31.823 -0.017 0.000 0.681 37 V HN 0.444 nan 8.190 nan 0.000 0.462 38 E N 1.309 121.504 120.200 -0.009 0.000 2.012 38 E HA -0.231 4.118 4.350 -0.002 0.000 0.197 38 E C 2.443 179.040 176.600 -0.004 0.000 1.007 38 E CA 1.860 58.257 56.400 -0.006 0.000 0.816 38 E CB -0.828 28.869 29.700 -0.006 0.000 0.762 38 E HN 0.533 nan 8.360 nan 0.000 0.451 39 A N 0.553 123.369 122.820 -0.006 0.000 1.940 39 A HA -0.183 4.136 4.320 -0.002 0.000 0.219 39 A C 2.409 179.991 177.584 -0.003 0.000 1.176 39 A CA 2.682 54.716 52.037 -0.005 0.000 0.631 39 A CB -0.769 18.227 19.000 -0.007 0.000 0.814 39 A HN 0.400 nan 8.150 nan 0.000 0.446 40 T N -3.008 111.542 114.554 -0.006 0.000 3.044 40 T HA -0.023 4.326 4.350 -0.002 0.000 0.255 40 T C 1.808 176.509 174.700 0.000 0.000 1.073 40 T CA 1.751 63.849 62.100 -0.004 0.000 1.125 40 T CB -0.500 68.362 68.868 -0.011 0.000 0.908 40 T HN 0.349 nan 8.240 nan 0.000 0.480 41 T N 2.203 116.757 114.554 -0.001 0.000 2.652 41 T HA 0.028 4.377 4.350 -0.002 0.000 0.267 41 T C 2.369 177.075 174.700 0.010 0.000 1.039 41 T CA 1.535 63.636 62.100 0.002 0.000 1.153 41 T CB -1.007 67.861 68.868 0.000 0.000 0.863 41 T HN 0.555 nan 8.240 nan 0.000 0.428 42 A N 1.005 123.831 122.820 0.010 0.000 1.958 42 A HA -0.253 4.065 4.320 -0.002 0.000 0.221 42 A C 2.237 179.833 177.584 0.020 0.000 1.178 42 A CA 2.125 54.171 52.037 0.014 0.000 0.642 42 A CB -0.724 18.281 19.000 0.009 0.000 0.816 42 A HN 0.576 nan 8.150 nan 0.000 0.453 43 Q N -0.859 118.952 119.800 0.017 0.000 2.212 43 Q HA -0.011 4.328 4.340 -0.002 0.000 0.199 43 Q C 1.985 178.005 176.000 0.034 0.000 0.950 43 Q CA 1.007 56.823 55.803 0.022 0.000 0.863 43 Q CB -0.014 28.733 28.738 0.015 0.000 0.944 43 Q HN 0.446 nan 8.270 nan 0.000 0.465 44 V N 1.292 121.225 119.914 0.031 0.000 2.287 44 V HA -0.305 3.814 4.120 -0.002 0.000 0.248 44 V C 2.302 178.441 176.094 0.075 0.000 1.053 44 V CA 1.540 63.866 62.300 0.043 0.000 1.027 44 V CB -0.518 31.317 31.823 0.020 0.000 0.646 44 V HN 0.398 nan 8.190 nan 0.000 0.447 45 L N -0.457 120.805 121.223 0.065 0.000 2.043 45 L HA -0.260 4.078 4.340 -0.002 0.000 0.212 45 L C 2.583 179.509 176.870 0.092 0.000 1.075 45 L CA 2.000 56.895 54.840 0.092 0.000 0.752 45 L CB -0.598 41.497 42.059 0.061 0.000 0.891 45 L HN 0.401 nan 8.230 nan 0.000 0.432 46 E N 0.095 120.331 120.200 0.059 0.000 2.072 46 E HA -0.198 4.151 4.350 -0.002 0.000 0.191 46 E C 2.344 178.971 176.600 0.046 0.000 0.985 46 E CA 0.984 57.408 56.400 0.041 0.000 0.801 46 E CB 0.001 29.717 29.700 0.026 0.000 0.750 46 E HN 0.435 nan 8.360 nan 0.000 0.452 47 L N -0.404 120.857 121.223 0.063 0.000 2.109 47 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 47 L C 2.537 179.465 176.870 0.096 0.000 1.086 47 L CA 1.170 56.051 54.840 0.068 0.000 0.760 47 L CB -0.435 41.666 42.059 0.071 0.000 0.910 47 L HN 0.222 nan 8.230 nan 0.000 0.437 48 H N 0.506 119.595 119.070 0.031 0.000 2.326 48 H HA -0.098 4.456 4.556 -0.002 0.000 0.301 48 H C 2.277 177.629 175.328 0.039 0.000 1.081 48 H CA 1.576 57.646 56.048 0.037 0.000 1.334 48 H CB 0.085 29.868 29.762 0.034 0.000 1.385 48 H HN -0.008 nan 8.280 nan 0.000 0.504 49 R N -0.395 120.054 120.500 -0.085 0.000 2.357 49 R HA 0.053 4.391 4.340 -0.002 0.000 0.202 49 R C 1.454 177.706 176.300 -0.081 0.000 1.047 49 R CA 0.624 56.652 56.100 -0.120 0.000 1.034 49 R CB 0.061 30.349 30.300 -0.020 0.000 0.875 49 R HN 0.434 nan 8.270 nan 0.000 0.473 50 A N -1.045 121.744 122.820 -0.050 0.000 2.348 50 A HA 0.307 4.625 4.320 -0.002 0.000 0.224 50 A C 1.163 178.738 177.584 -0.015 0.000 1.227 50 A CA 0.608 52.627 52.037 -0.029 0.000 0.885 50 A CB 0.576 19.571 19.000 -0.008 0.000 0.933 50 A HN 0.354 nan 8.150 nan 0.000 0.506 51 G N -1.063 107.719 108.800 -0.030 0.000 2.183 51 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.168 51 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.168 51 G C 0.267 175.191 174.900 0.041 0.000 1.008 51 G CA 0.267 45.378 45.100 0.019 0.000 0.677 51 G HN 1.092 nan 8.290 nan 0.000 0.498 52 S N -0.193 115.533 115.700 0.044 0.000 2.489 52 S HA 0.557 5.026 4.470 -0.002 0.000 0.277 52 S C 1.227 175.920 174.600 0.154 0.000 1.230 52 S CA 0.206 58.461 58.200 0.091 0.000 1.053 52 S CB 1.331 64.588 63.200 0.095 0.000 0.955 52 S HN 0.237 nan 8.310 nan 0.000 0.488 53 E N 3.659 123.945 120.200 0.143 0.000 2.299 53 E HA 0.344 4.693 4.350 -0.002 0.000 0.193 53 E C -0.274 176.420 176.600 0.157 0.000 0.998 53 E CA 0.689 57.197 56.400 0.180 0.000 0.851 53 E CB 0.136 29.907 29.700 0.118 0.000 0.795 53 E HN 0.666 nan 8.360 nan 0.000 0.492 54 I N -0.148 120.497 120.570 0.125 0.000 2.722 54 I HA 0.284 4.453 4.170 -0.002 0.000 0.295 54 I C -1.312 174.859 176.117 0.089 0.000 1.161 54 I CA -1.066 60.289 61.300 0.091 0.000 1.032 54 I CB 2.706 40.757 38.000 0.085 0.000 1.244 54 I HN -0.367 nan 8.210 nan 0.000 0.421 55 V N 5.279 125.232 119.914 0.066 0.000 2.577 55 V HA 0.471 4.590 4.120 -0.002 0.000 0.303 55 V C -0.243 175.875 176.094 0.041 0.000 1.042 55 V CA -0.664 61.671 62.300 0.059 0.000 0.872 55 V CB 2.110 33.964 31.823 0.051 0.000 0.998 55 V HN 0.645 nan 8.190 nan 0.000 0.423 56 R N 4.105 124.629 120.500 0.041 0.000 2.349 56 R HA 0.771 5.109 4.340 -0.002 0.000 0.299 56 R C -1.443 174.858 176.300 0.000 0.000 1.027 56 R CA -0.507 55.605 56.100 0.019 0.000 0.958 56 R CB 1.094 31.411 30.300 0.029 0.000 1.047 56 R HN 0.609 nan 8.270 nan 0.000 0.468 57 L N 0.399 121.602 121.223 -0.034 0.000 2.393 57 L HA 0.531 4.870 4.340 -0.002 0.000 0.260 57 L C -0.498 176.306 176.870 -0.109 0.000 1.002 57 L CA -0.873 53.935 54.840 -0.053 0.000 0.818 57 L CB 1.408 43.439 42.059 -0.046 0.000 1.369 57 L HN 0.392 nan 8.230 nan 0.000 0.412 58 T N 1.103 115.597 114.554 -0.099 0.000 2.761 58 T HA 0.537 4.886 4.350 -0.002 0.000 0.296 58 T C 0.062 174.664 174.700 -0.164 0.000 0.934 58 T CA -0.307 61.712 62.100 -0.135 0.000 1.091 58 T CB 0.886 69.687 68.868 -0.112 0.000 0.896 58 T HN 0.450 nan 8.240 nan 0.000 0.515 59 V N 4.844 124.605 119.914 -0.256 0.000 2.277 59 V HA 0.323 4.442 4.120 -0.002 0.000 0.269 59 V C 0.869 176.961 176.094 -0.003 0.000 1.036 59 V CA -0.502 61.713 62.300 -0.142 0.000 0.821 59 V CB 0.467 32.198 31.823 -0.155 0.000 1.052 59 V HN 0.888 nan 8.190 nan 0.000 0.462 60 N N 2.434 121.119 118.700 -0.026 0.000 2.166 60 N HA 0.086 4.825 4.740 -0.002 0.000 0.213 60 N C -0.153 175.348 175.510 -0.015 0.000 1.222 60 N CA 0.168 53.205 53.050 -0.022 0.000 0.900 60 N CB 1.202 39.598 38.487 -0.151 0.000 1.055 60 N HN 0.852 nan 8.380 nan 0.000 0.515 61 D N -1.142 119.249 120.400 -0.015 0.000 2.636 61 D HA 0.159 4.798 4.640 -0.002 0.000 0.275 61 D C 0.298 176.592 176.300 -0.009 0.000 1.130 61 D CA -0.338 53.654 54.000 -0.012 0.000 1.031 61 D CB 0.926 41.705 40.800 -0.036 0.000 1.451 61 D HN -0.175 nan 8.370 nan 0.000 0.505 62 E N -0.457 119.746 120.200 0.005 0.000 2.153 62 E HA -0.144 4.204 4.350 -0.002 0.000 0.194 62 E C 1.373 177.878 176.600 -0.158 0.000 0.988 62 E CA 1.070 57.463 56.400 -0.013 0.000 0.811 62 E CB 0.237 29.998 29.700 0.102 0.000 0.746 62 E HN 0.392 nan 8.360 nan 0.000 0.466 63 E N 0.629 120.771 120.200 -0.096 0.000 2.051 63 E HA -0.102 4.247 4.350 -0.002 0.000 0.189 63 E C 2.182 178.711 176.600 -0.119 0.000 0.979 63 E CA 0.824 57.161 56.400 -0.105 0.000 0.803 63 E CB -0.324 29.339 29.700 -0.062 0.000 0.761 63 E HN 0.194 nan 8.360 nan 0.000 0.451 64 A N 2.113 124.876 122.820 -0.094 0.000 1.903 64 A HA -0.225 4.094 4.320 -0.002 0.000 0.219 64 A C 2.485 179.997 177.584 -0.120 0.000 1.191 64 A CA 2.616 54.600 52.037 -0.088 0.000 0.638 64 A CB -0.804 18.155 19.000 -0.068 0.000 0.823 64 A HN 0.285 nan 8.150 nan 0.000 0.451 65 A N -1.017 121.700 122.820 -0.172 0.000 1.940 65 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 65 A C 2.096 179.436 177.584 -0.406 0.000 1.176 65 A CA 1.898 53.772 52.037 -0.272 0.000 0.631 65 A CB -0.351 18.402 19.000 -0.412 0.000 0.814 65 A HN 0.490 nan 8.150 nan 0.000 0.446 66 K N -1.089 119.053 120.400 -0.431 0.000 2.444 66 K HA 0.291 4.610 4.320 -0.002 0.000 0.193 66 K C 1.229 177.732 176.600 -0.161 0.000 1.024 66 K CA 0.540 56.617 56.287 -0.351 0.000 1.077 66 K CB -0.008 32.312 32.500 -0.299 0.000 0.833 66 K HN 0.445 nan 8.250 nan 0.000 0.517 67 A N -0.431 122.314 122.820 -0.124 0.000 2.211 67 A HA 0.088 4.406 4.320 -0.002 0.000 0.208 67 A C 1.743 179.298 177.584 -0.047 0.000 1.250 67 A CA -0.120 51.874 52.037 -0.071 0.000 0.935 67 A CB 0.233 19.195 19.000 -0.062 0.000 0.982 67 A HN 0.032 nan 8.150 nan 0.000 0.490 68 V N 1.413 121.298 119.914 -0.048 0.000 2.250 68 V HA -0.207 3.912 4.120 -0.002 0.000 0.250 68 V C -0.278 175.815 176.094 -0.002 0.000 1.060 68 V CA 2.922 65.212 62.300 -0.017 0.000 1.030 68 V CB -1.513 30.312 31.823 0.003 0.000 0.643 68 V HN 0.379 nan 8.190 nan 0.000 0.445 69 P HA -0.137 nan 4.420 nan 0.000 0.218 69 P C 1.565 178.868 177.300 0.004 0.000 1.149 69 P CA 1.344 64.451 63.100 0.012 0.000 0.817 69 P CB 0.099 31.808 31.700 0.016 0.000 0.785 70 E N 0.168 120.364 120.200 -0.007 0.000 2.028 70 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 70 E C 1.879 178.475 176.600 -0.006 0.000 0.988 70 E CA 1.169 57.564 56.400 -0.008 0.000 0.799 70 E CB -1.223 28.468 29.700 -0.015 0.000 0.755 70 E HN 0.110 nan 8.360 nan 0.000 0.447 71 I N 0.682 121.246 120.570 -0.009 0.000 2.113 71 I HA -0.358 3.811 4.170 -0.002 0.000 0.242 71 I C 2.435 178.550 176.117 -0.004 0.000 1.064 71 I CA 1.750 63.046 61.300 -0.007 0.000 1.320 71 I CB -0.536 37.458 38.000 -0.010 0.000 1.028 71 I HN 0.111 nan 8.210 nan 0.000 0.406 72 K N 1.484 121.884 120.400 0.001 0.000 2.015 72 K HA -0.253 4.065 4.320 -0.002 0.000 0.216 72 K C 2.272 178.872 176.600 0.000 0.000 1.052 72 K CA 1.872 58.160 56.287 0.003 0.000 0.937 72 K CB -0.439 32.070 32.500 0.014 0.000 0.719 72 K HN 0.105 nan 8.250 nan 0.000 0.446 73 R N 0.076 120.578 120.500 0.003 0.000 2.152 73 R HA -0.067 4.271 4.340 -0.002 0.000 0.232 73 R C 2.287 178.587 176.300 0.001 0.000 1.117 73 R CA 1.399 57.501 56.100 0.003 0.000 0.981 73 R CB -0.071 30.232 30.300 0.005 0.000 0.870 73 R HN 0.203 nan 8.270 nan 0.000 0.451 74 R N 0.026 120.526 120.500 -0.001 0.000 2.075 74 R HA -0.054 4.285 4.340 -0.002 0.000 0.232 74 R C 2.349 178.648 176.300 -0.002 0.000 1.126 74 R CA 1.197 57.296 56.100 -0.001 0.000 0.963 74 R CB -0.214 30.085 30.300 -0.002 0.000 0.858 74 R HN 0.241 nan 8.270 nan 0.000 0.435 75 L N 0.599 121.818 121.223 -0.006 0.000 2.141 75 L HA -0.165 4.174 4.340 -0.002 0.000 0.209 75 L C 2.157 179.020 176.870 -0.012 0.000 1.094 75 L CA 0.991 55.824 54.840 -0.013 0.000 0.763 75 L CB -0.281 41.761 42.059 -0.028 0.000 0.908 75 L HN 0.195 nan 8.230 nan 0.000 0.437 76 L N -0.580 120.638 121.223 -0.009 0.000 2.275 76 L HA -0.108 4.231 4.340 -0.002 0.000 0.215 76 L C 2.747 179.618 176.870 0.001 0.000 1.119 76 L CA 0.749 55.586 54.840 -0.005 0.000 0.790 76 L CB -0.645 41.412 42.059 -0.003 0.000 0.919 76 L HN 0.204 nan 8.230 nan 0.000 0.443 77 A N -0.263 122.558 122.820 0.002 0.000 2.015 77 A HA -0.117 4.202 4.320 -0.002 0.000 0.219 77 A C 1.995 179.583 177.584 0.007 0.000 1.163 77 A CA 1.084 53.124 52.037 0.004 0.000 0.646 77 A CB -0.164 18.838 19.000 0.004 0.000 0.806 77 A HN 0.377 nan 8.150 nan 0.000 0.448 78 E N -0.935 119.270 120.200 0.008 0.000 2.489 78 E HA 0.183 4.532 4.350 -0.002 0.000 0.193 78 E C 1.104 177.716 176.600 0.019 0.000 1.057 78 E CA 0.556 56.965 56.400 0.015 0.000 0.866 78 E CB -0.200 29.511 29.700 0.019 0.000 0.916 78 E HN 0.752 nan 8.360 nan 0.000 0.500 79 G N 1.415 110.223 108.800 0.013 0.000 2.153 79 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.252 79 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.252 79 G C 0.274 175.185 174.900 0.019 0.000 0.994 79 G CA 0.424 45.534 45.100 0.016 0.000 0.698 79 G HN 0.182 nan 8.290 nan 0.000 0.521 80 V N 0.505 120.422 119.914 0.005 0.000 2.347 80 V HA 0.424 4.543 4.120 -0.002 0.000 0.280 80 V C 0.300 176.346 176.094 -0.080 0.000 1.021 80 V CA -0.640 61.650 62.300 -0.017 0.000 0.847 80 V CB 1.590 33.410 31.823 -0.006 0.000 0.990 80 V HN 0.370 nan 8.190 nan 0.000 0.444 81 E N 3.739 123.886 120.200 -0.089 0.000 2.046 81 E HA 0.451 4.800 4.350 -0.002 0.000 0.279 81 E C -1.116 175.359 176.600 -0.208 0.000 0.989 81 E CA -0.309 56.030 56.400 -0.101 0.000 0.798 81 E CB 1.827 31.508 29.700 -0.032 0.000 1.086 81 E HN 0.490 nan 8.360 nan 0.000 0.399 82 V N 5.746 125.531 119.914 -0.214 0.000 2.376 82 V HA 0.250 4.369 4.120 -0.002 0.000 0.287 82 V C -2.250 173.797 176.094 -0.079 0.000 1.015 82 V CA -2.222 59.935 62.300 -0.238 0.000 0.834 82 V CB 1.311 32.977 31.823 -0.262 0.000 1.001 82 V HN 0.561 nan 8.190 nan 0.000 0.428 83 P HA 0.145 nan 4.420 nan 0.000 0.264 83 P C -0.706 176.604 177.300 0.017 0.000 1.193 83 P CA -0.148 62.958 63.100 0.010 0.000 0.763 83 P CB 0.445 32.165 31.700 0.033 0.000 0.810 84 L N 4.761 126.000 121.223 0.027 0.000 2.307 84 L HA 0.328 4.667 4.340 -0.002 0.000 0.282 84 L C -0.273 176.631 176.870 0.057 0.000 1.051 84 L CA -0.201 54.660 54.840 0.035 0.000 0.804 84 L CB 1.580 43.659 42.059 0.034 0.000 1.197 84 L HN 0.110 nan 8.230 nan 0.000 0.431 85 V N 2.536 122.477 119.914 0.046 0.000 2.409 85 V HA 0.649 4.768 4.120 -0.002 0.000 0.291 85 V C 0.502 176.597 176.094 0.002 0.000 1.020 85 V CA -0.822 61.513 62.300 0.057 0.000 0.848 85 V CB 1.421 33.271 31.823 0.046 0.000 0.990 85 V HN 0.844 nan 8.190 nan 0.000 0.430 86 G N 2.338 111.133 108.800 -0.008 0.000 2.320 86 G HA2 0.359 4.318 3.960 -0.002 0.000 0.300 86 G HA3 0.359 4.318 3.960 -0.002 0.000 0.300 86 G C -0.605 174.004 174.900 -0.485 0.000 1.126 86 G CA -0.225 44.677 45.100 -0.331 0.000 0.896 86 G HN 0.647 nan 8.290 nan 0.000 0.436 87 D N 1.814 121.959 120.400 -0.426 0.000 2.277 87 D HA 0.370 5.009 4.640 -0.002 0.000 0.249 87 D C -0.743 175.349 176.300 -0.347 0.000 1.134 87 D CA 0.076 53.948 54.000 -0.214 0.000 0.863 87 D CB 0.818 41.616 40.800 -0.003 0.000 1.143 87 D HN 0.033 nan 8.370 nan 0.000 0.458 88 F N 2.017 122.093 119.950 0.211 0.000 2.546 88 F HA 0.337 4.863 4.527 -0.002 0.000 0.320 88 F C 0.678 176.685 175.800 0.346 0.000 1.076 88 F CA -0.676 57.475 58.000 0.251 0.000 0.928 88 F CB 1.646 40.707 39.000 0.102 0.000 1.189 88 F HN 0.384 nan 8.300 nan 0.000 0.465 89 H N 0.675 119.970 119.070 0.375 0.000 3.917 89 H HA 0.470 5.025 4.556 -0.002 0.000 0.340 89 H C 0.672 176.270 175.328 0.450 0.000 1.557 89 H CA -0.765 55.528 56.048 0.409 0.000 1.383 89 H CB -0.173 29.860 29.762 0.452 0.000 0.899 89 H HN 0.294 nan 8.280 nan 0.000 0.779 90 F N 0.782 120.886 119.950 0.256 0.000 2.155 90 F HA -0.230 4.296 4.527 -0.002 0.000 0.305 90 F C 1.175 177.076 175.800 0.168 0.000 1.291 90 F CA 1.218 59.315 58.000 0.160 0.000 1.241 90 F CB -1.208 37.859 39.000 0.112 0.000 0.919 90 F HN 0.327 nan 8.300 nan 0.000 0.566 91 N N 0.916 119.820 118.700 0.339 0.000 2.549 91 N HA 0.224 4.962 4.740 -0.002 0.000 0.267 91 N C 0.879 176.416 175.510 0.044 0.000 1.182 91 N CA 0.764 53.871 53.050 0.095 0.000 1.019 91 N CB 0.466 38.974 38.487 0.036 0.000 1.380 91 N HN 0.545 nan 8.380 nan 0.000 0.505 92 G N 0.431 109.241 108.800 0.017 0.000 2.535 92 G HA2 -0.100 3.859 3.960 -0.002 0.000 0.191 92 G HA3 -0.100 3.859 3.960 -0.002 0.000 0.191 92 G C 1.043 175.771 174.900 -0.287 0.000 1.242 92 G CA -0.174 44.917 45.100 -0.014 0.000 0.797 92 G HN 0.603 nan 8.290 nan 0.000 0.863 93 H N 0.860 119.821 119.070 -0.182 0.000 2.457 93 H HA 0.181 4.736 4.556 -0.002 0.000 0.294 93 H C 2.192 177.426 175.328 -0.157 0.000 1.064 93 H CA 0.468 56.388 56.048 -0.214 0.000 1.330 93 H CB -0.441 29.256 29.762 -0.109 0.000 1.395 93 H HN 0.246 nan 8.280 nan 0.000 0.541 94 L N -0.021 120.792 121.223 -0.684 0.000 2.056 94 L HA -0.148 4.190 4.340 -0.002 0.000 0.207 94 L C 2.572 179.312 176.870 -0.217 0.000 1.078 94 L CA 0.551 55.146 54.840 -0.408 0.000 0.749 94 L CB -0.306 41.516 42.059 -0.396 0.000 0.901 94 L HN 0.175 nan 8.230 nan 0.000 0.433 95 L N -0.757 120.373 121.223 -0.156 0.000 2.083 95 L HA -0.229 4.109 4.340 -0.002 0.000 0.209 95 L C 2.311 179.189 176.870 0.015 0.000 1.083 95 L CA 1.449 56.309 54.840 0.033 0.000 0.752 95 L CB -0.638 41.486 42.059 0.109 0.000 0.899 95 L HN 0.137 nan 8.230 nan 0.000 0.433 96 L N -1.370 119.733 121.223 -0.199 0.000 2.056 96 L HA -0.159 4.180 4.340 -0.002 0.000 0.207 96 L C 2.704 179.513 176.870 -0.103 0.000 1.078 96 L CA 1.386 56.105 54.840 -0.201 0.000 0.749 96 L CB -1.255 40.555 42.059 -0.415 0.000 0.901 96 L HN 0.185 nan 8.230 nan 0.000 0.433 97 R N 0.229 120.654 120.500 -0.125 0.000 2.070 97 R HA -0.130 4.209 4.340 -0.002 0.000 0.233 97 R C 2.237 178.442 176.300 -0.159 0.000 1.137 97 R CA 1.257 57.292 56.100 -0.109 0.000 0.945 97 R CB -0.605 29.635 30.300 -0.100 0.000 0.845 97 R HN 0.218 nan 8.270 nan 0.000 0.430 98 K N -0.945 119.292 120.400 -0.272 0.000 2.280 98 K HA -0.118 4.201 4.320 -0.002 0.000 0.202 98 K C -0.383 175.766 176.600 -0.753 0.000 1.047 98 K CA 1.028 56.986 56.287 -0.549 0.000 0.942 98 K CB 0.188 32.233 32.500 -0.759 0.000 0.739 98 K HN 0.159 nan 8.250 nan 0.000 0.457 99 Y N -0.414 119.870 120.300 -0.027 0.000 2.592 99 Y HA 0.224 4.773 4.550 -0.002 0.000 0.354 99 Y C -2.023 173.880 175.900 0.005 0.000 1.063 99 Y CA -2.399 55.697 58.100 -0.006 0.000 1.205 99 Y CB 1.360 39.822 38.460 0.003 0.000 1.106 99 Y HN 0.006 nan 8.280 nan 0.000 0.649 100 P HA -0.243 nan 4.420 nan 0.000 0.215 100 P C 1.217 178.582 177.300 0.108 0.000 1.153 100 P CA 1.735 64.886 63.100 0.085 0.000 0.853 100 P CB 0.414 32.144 31.700 0.051 0.000 0.788 101 K N -0.265 120.203 120.400 0.113 0.000 2.077 101 K HA -0.215 4.104 4.320 -0.002 0.000 0.213 101 K C 2.146 178.809 176.600 0.104 0.000 1.051 101 K CA 1.537 57.884 56.287 0.099 0.000 0.929 101 K CB -1.352 31.209 32.500 0.101 0.000 0.715 101 K HN 0.164 nan 8.250 nan 0.000 0.451 102 M N 1.427 121.105 119.600 0.131 0.000 2.134 102 M HA 0.020 4.499 4.480 -0.002 0.000 0.262 102 M C 2.382 178.782 176.300 0.166 0.000 1.076 102 M CA 1.863 57.235 55.300 0.121 0.000 1.143 102 M CB -0.639 32.024 32.600 0.104 0.000 1.346 102 M HN 0.253 nan 8.290 nan 0.000 0.421 103 A N 0.015 122.940 122.820 0.174 0.000 1.986 103 A HA -0.227 4.092 4.320 -0.002 0.000 0.220 103 A C 1.905 179.656 177.584 0.277 0.000 1.171 103 A CA 2.219 54.391 52.037 0.225 0.000 0.640 103 A CB -0.755 18.335 19.000 0.150 0.000 0.811 103 A HN 0.644 nan 8.150 nan 0.000 0.451 104 E N -0.320 119.987 120.200 0.177 0.000 2.076 104 E HA 0.122 4.471 4.350 -0.002 0.000 0.190 104 E C 2.081 178.752 176.600 0.118 0.000 0.979 104 E CA 1.190 57.671 56.400 0.134 0.000 0.807 104 E CB -0.413 29.341 29.700 0.090 0.000 0.761 104 E HN 0.460 nan 8.360 nan 0.000 0.454 105 A N 0.471 123.358 122.820 0.112 0.000 1.969 105 A HA 0.005 4.324 4.320 -0.002 0.000 0.218 105 A C 1.015 178.661 177.584 0.104 0.000 1.169 105 A CA 0.378 52.467 52.037 0.087 0.000 0.635 105 A CB -0.550 18.489 19.000 0.065 0.000 0.810 105 A HN 0.232 nan 8.150 nan 0.000 0.445 106 L N 0.433 121.756 121.223 0.166 0.000 2.483 106 L HA 0.040 4.379 4.340 -0.002 0.000 0.276 106 L C 0.576 177.543 176.870 0.161 0.000 1.213 106 L CA -0.146 54.814 54.840 0.200 0.000 0.843 106 L CB 0.434 42.709 42.059 0.359 0.000 1.107 106 L HN 0.336 nan 8.230 nan 0.000 0.487 107 D N 1.333 121.801 120.400 0.112 0.000 2.417 107 D HA 0.092 4.731 4.640 -0.002 0.000 0.207 107 D C 0.245 176.551 176.300 0.010 0.000 1.075 107 D CA 0.569 54.600 54.000 0.051 0.000 0.851 107 D CB 1.014 41.840 40.800 0.043 0.000 0.976 107 D HN 0.369 nan 8.370 nan 0.000 0.505 108 K N 0.456 120.894 120.400 0.065 0.000 2.557 108 K HA 0.235 4.554 4.320 -0.002 0.000 0.257 108 K C -1.757 175.026 176.600 0.304 0.000 0.933 108 K CA -0.551 55.757 56.287 0.035 0.000 0.820 108 K CB 1.566 34.094 32.500 0.045 0.000 1.330 108 K HN -0.359 nan 8.250 nan 0.000 0.432 109 F N 2.513 122.551 119.950 0.147 0.000 2.410 109 F HA 0.460 4.986 4.527 -0.002 0.000 0.349 109 F C 0.739 176.641 175.800 0.170 0.000 1.117 109 F CA -0.981 57.164 58.000 0.241 0.000 1.104 109 F CB 0.931 40.069 39.000 0.230 0.000 1.122 109 F HN 0.230 nan 8.300 nan 0.000 0.483 110 R N 5.094 125.813 120.500 0.365 0.000 2.207 110 R HA 0.574 4.913 4.340 -0.002 0.000 0.334 110 R C -0.969 175.487 176.300 0.259 0.000 1.013 110 R CA -0.389 55.841 56.100 0.216 0.000 0.858 110 R CB 0.299 30.660 30.300 0.101 0.000 1.094 110 R HN 0.807 nan 8.270 nan 0.000 0.457 111 I N 0.644 121.346 120.570 0.221 0.000 3.042 111 I HA 0.494 4.663 4.170 -0.002 0.000 0.310 111 I C -0.453 175.773 176.117 0.182 0.000 1.117 111 I CA -1.246 60.184 61.300 0.217 0.000 1.003 111 I CB 1.265 39.405 38.000 0.233 0.000 1.228 111 I HN 0.221 nan 8.210 nan 0.000 0.443 112 N N 3.115 121.912 118.700 0.161 0.000 2.525 112 N HA 0.411 5.150 4.740 -0.002 0.000 0.271 112 N C -2.356 173.257 175.510 0.173 0.000 1.194 112 N CA -1.425 51.696 53.050 0.118 0.000 0.964 112 N CB 0.065 38.577 38.487 0.042 0.000 1.126 112 N HN 0.538 nan 8.380 nan 0.000 0.452 113 P HA 0.393 nan 4.420 nan 0.000 0.275 113 P C -0.110 176.891 177.300 -0.498 0.000 1.266 113 P CA -0.278 62.699 63.100 -0.204 0.000 0.793 113 P CB 0.794 32.405 31.700 -0.148 0.000 1.074 125 H N 1.342 120.341 119.070 -0.119 0.000 2.353 125 H HA -0.125 4.430 4.556 -0.002 0.000 0.298 125 H C 2.012 177.274 175.328 -0.111 0.000 1.103 125 H CA 1.615 57.519 56.048 -0.240 0.000 1.293 125 H CB -0.800 28.860 29.762 -0.171 0.000 1.372 125 H HN 0.297 nan 8.280 nan 0.000 0.501 126 F N 2.410 122.274 119.950 -0.144 0.000 2.113 126 F HA 0.032 4.558 4.527 -0.002 0.000 0.297 126 F C 2.748 178.501 175.800 -0.078 0.000 1.103 126 F CA 1.454 59.409 58.000 -0.075 0.000 1.248 126 F CB -0.463 38.498 39.000 -0.065 0.000 0.999 126 F HN 0.176 nan 8.300 nan 0.000 0.475 127 A N -0.188 122.556 122.820 -0.126 0.000 1.972 127 A HA -0.219 4.100 4.320 -0.002 0.000 0.219 127 A C 2.035 179.500 177.584 -0.198 0.000 1.169 127 A CA 1.824 53.743 52.037 -0.198 0.000 0.635 127 A CB -0.914 18.049 19.000 -0.063 0.000 0.810 127 A HN 0.530 nan 8.150 nan 0.000 0.446 128 E N -0.702 119.397 120.200 -0.169 0.000 2.106 128 E HA -0.148 4.201 4.350 -0.002 0.000 0.192 128 E C 1.944 178.474 176.600 -0.116 0.000 0.984 128 E CA 1.321 57.645 56.400 -0.126 0.000 0.806 128 E CB -0.247 29.370 29.700 -0.139 0.000 0.750 128 E HN 0.410 nan 8.360 nan 0.000 0.458 129 M N 0.178 119.683 119.600 -0.158 0.000 2.117 129 M HA -0.115 4.364 4.480 -0.002 0.000 0.262 129 M C 2.053 178.291 176.300 -0.104 0.000 1.065 129 M CA 1.124 56.348 55.300 -0.126 0.000 1.114 129 M CB -0.689 31.842 32.600 -0.115 0.000 1.361 129 M HN 0.233 nan 8.290 nan 0.000 0.408 130 I N -1.001 119.408 120.570 -0.267 0.000 2.353 130 I HA -0.230 3.939 4.170 -0.002 0.000 0.248 130 I C 2.468 178.521 176.117 -0.105 0.000 1.119 130 I CA 0.865 62.029 61.300 -0.227 0.000 1.417 130 I CB -0.981 36.775 38.000 -0.406 0.000 1.078 130 I HN 0.371 nan 8.210 nan 0.000 0.421 131 R N 1.390 121.828 120.500 -0.103 0.000 2.112 131 R HA -0.206 4.133 4.340 -0.002 0.000 0.242 131 R C 2.348 178.646 176.300 -0.004 0.000 1.137 131 R CA 1.928 57.996 56.100 -0.053 0.000 0.944 131 R CB -0.286 29.981 30.300 -0.054 0.000 0.857 131 R HN 0.246 nan 8.270 nan 0.000 0.435 132 I N 0.506 121.093 120.570 0.028 0.000 2.361 132 I HA -0.235 3.933 4.170 -0.002 0.000 0.251 132 I C 2.558 178.790 176.117 0.191 0.000 1.133 132 I CA 1.161 62.521 61.300 0.101 0.000 1.413 132 I CB -0.350 37.696 38.000 0.076 0.000 1.073 132 I HN 0.328 nan 8.210 nan 0.000 0.424 133 A N 0.919 123.855 122.820 0.193 0.000 1.845 133 A HA -0.215 4.104 4.320 -0.002 0.000 0.215 133 A C 2.383 179.942 177.584 -0.042 0.000 1.195 133 A CA 1.546 53.605 52.037 0.037 0.000 0.616 133 A CB -0.623 18.359 19.000 -0.030 0.000 0.832 133 A HN 0.259 nan 8.150 nan 0.000 0.443 134 M N -0.432 119.149 119.600 -0.031 0.000 2.352 134 M HA -0.284 4.195 4.480 -0.002 0.000 0.260 134 M C 1.829 178.118 176.300 -0.019 0.000 1.068 134 M CA 2.364 57.644 55.300 -0.034 0.000 1.082 134 M CB -1.117 31.462 32.600 -0.034 0.000 1.262 134 M HN 0.371 nan 8.290 nan 0.000 0.444 135 D N 0.254 120.653 120.400 -0.002 0.000 2.170 135 D HA -0.170 4.469 4.640 -0.002 0.000 0.193 135 D C 1.588 177.895 176.300 0.011 0.000 1.004 135 D CA 1.352 55.356 54.000 0.006 0.000 0.860 135 D CB -0.252 40.557 40.800 0.016 0.000 0.931 135 D HN 0.190 nan 8.370 nan 0.000 0.448 136 L N -1.226 120.009 121.223 0.020 0.000 2.607 136 L HA 0.319 4.658 4.340 -0.002 0.000 0.228 136 L C 1.531 178.386 176.870 -0.025 0.000 1.123 136 L CA 0.596 55.447 54.840 0.019 0.000 0.890 136 L CB -0.335 41.770 42.059 0.077 0.000 1.103 136 L HN 0.221 nan 8.230 nan 0.000 0.468 137 G N -0.187 108.584 108.800 -0.048 0.000 2.160 137 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.244 137 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.244 137 G C 0.412 175.249 174.900 -0.106 0.000 1.022 137 G CA -0.010 45.054 45.100 -0.060 0.000 0.741 137 G HN 0.207 nan 8.290 nan 0.000 0.508 138 K N 0.615 120.897 120.400 -0.196 0.000 2.164 138 K HA 0.514 4.833 4.320 -0.002 0.000 0.258 138 K C -2.249 174.165 176.600 -0.310 0.000 0.951 138 K CA -1.839 54.247 56.287 -0.335 0.000 0.844 138 K CB 2.540 34.603 32.500 -0.729 0.000 1.099 138 K HN 0.123 nan 8.250 nan 0.000 0.435 139 P HA 0.265 nan 4.420 nan 0.000 0.276 139 P C -0.658 176.551 177.300 -0.152 0.000 1.261 139 P CA -0.536 62.481 63.100 -0.137 0.000 0.800 139 P CB 0.807 32.471 31.700 -0.059 0.000 1.066 140 V N 0.924 120.816 119.914 -0.036 0.000 2.655 140 V HA 0.316 4.434 4.120 -0.002 0.000 0.301 140 V C 0.002 176.143 176.094 0.078 0.000 1.082 140 V CA -0.683 61.642 62.300 0.042 0.000 0.899 140 V CB 1.987 33.836 31.823 0.043 0.000 1.014 140 V HN 0.515 nan 8.190 nan 0.000 0.429 141 R N 5.200 125.755 120.500 0.092 0.000 2.229 141 R HA 0.607 4.946 4.340 -0.002 0.000 0.328 141 R C -0.898 175.471 176.300 0.116 0.000 1.009 141 R CA -0.435 55.711 56.100 0.076 0.000 0.864 141 R CB 0.792 31.090 30.300 -0.004 0.000 1.085 141 R HN 0.703 nan 8.270 nan 0.000 0.453 142 I N 4.506 125.160 120.570 0.140 0.000 2.291 142 I HA 0.228 4.397 4.170 -0.002 0.000 0.292 142 I C 0.571 176.758 176.117 0.116 0.000 1.064 142 I CA -0.345 61.061 61.300 0.176 0.000 1.269 142 I CB 1.599 39.743 38.000 0.240 0.000 1.418 142 I HN 0.777 nan 8.210 nan 0.000 0.485 143 G N 5.752 114.612 108.800 0.099 0.000 2.607 143 G HA2 0.568 4.527 3.960 -0.002 0.000 0.332 143 G HA3 0.568 4.527 3.960 -0.002 0.000 0.332 143 G C 0.233 175.173 174.900 0.066 0.000 1.046 143 G CA -0.350 44.796 45.100 0.077 0.000 1.099 143 G HN 0.739 nan 8.290 nan 0.000 0.451 144 A N 3.113 125.963 122.820 0.050 0.000 2.483 144 A HA 0.578 4.897 4.320 -0.002 0.000 0.238 144 A C 0.510 178.134 177.584 0.065 0.000 1.070 144 A CA 0.113 52.170 52.037 0.033 0.000 0.770 144 A CB 0.202 19.206 19.000 0.007 0.000 1.008 144 A HN 1.216 nan 8.150 nan 0.000 0.497 145 N N -0.978 117.762 118.700 0.066 0.000 3.043 145 N HA 0.070 4.809 4.740 -0.002 0.000 0.243 145 N C 0.372 175.968 175.510 0.144 0.000 1.347 145 N CA -0.562 52.560 53.050 0.121 0.000 0.896 145 N CB 0.221 38.773 38.487 0.109 0.000 1.501 145 N HN 0.685 nan 8.380 nan 0.000 0.504 146 W N 1.524 122.844 121.300 0.032 0.000 2.301 146 W HA -0.196 4.463 4.660 -0.001 0.000 0.325 146 W C 1.495 178.023 176.519 0.014 0.000 1.250 146 W CA 2.503 59.864 57.345 0.026 0.000 1.261 146 W CB -0.791 28.693 29.460 0.040 0.000 1.157 146 W HN 0.802 nan 8.180 nan 0.000 0.473 147 G N -0.224 108.592 108.800 0.026 0.000 2.517 147 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.222 147 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.222 147 G C 1.417 176.193 174.900 -0.206 0.000 1.109 147 G CA 1.294 46.324 45.100 -0.118 0.000 0.746 147 G HN 0.332 nan 8.290 nan 0.000 0.576 148 S N -0.705 114.899 115.700 -0.161 0.000 2.554 148 S HA 0.318 4.787 4.470 -0.002 0.000 0.226 148 S C 0.307 174.798 174.600 -0.181 0.000 0.980 148 S CA -0.713 57.395 58.200 -0.154 0.000 0.939 148 S CB 0.197 63.343 63.200 -0.090 0.000 0.832 148 S HN 0.169 nan 8.310 nan 0.000 0.486 149 L N 2.893 123.966 121.223 -0.249 0.000 2.453 149 L HA 0.212 4.551 4.340 -0.002 0.000 0.272 149 L C 0.028 176.751 176.870 -0.246 0.000 1.182 149 L CA 0.098 54.795 54.840 -0.237 0.000 0.858 149 L CB 0.272 42.144 42.059 -0.312 0.000 1.120 149 L HN -0.003 nan 8.230 nan 0.000 0.474 150 D N 5.919 126.218 120.400 -0.168 0.000 2.339 150 D HA 0.166 4.805 4.640 -0.002 0.000 0.256 150 D C -1.642 174.575 176.300 -0.139 0.000 1.214 150 D CA -1.157 52.758 54.000 -0.141 0.000 0.877 150 D CB 1.206 41.942 40.800 -0.106 0.000 1.111 150 D HN 0.362 nan 8.370 nan 0.000 0.478 151 P HA -0.159 nan 4.420 nan 0.000 0.216 151 P C 0.800 178.056 177.300 -0.074 0.000 1.150 151 P CA 1.053 64.076 63.100 -0.129 0.000 0.837 151 P CB 0.193 31.826 31.700 -0.111 0.000 0.786 152 A N -0.757 122.027 122.820 -0.061 0.000 1.929 152 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 152 A C 2.107 179.671 177.584 -0.032 0.000 1.176 152 A CA 1.225 53.239 52.037 -0.039 0.000 0.628 152 A CB -1.552 17.427 19.000 -0.035 0.000 0.816 152 A HN 0.182 nan 8.150 nan 0.000 0.444 153 L N -0.529 120.669 121.223 -0.042 0.000 2.017 153 L HA -0.137 4.201 4.340 -0.002 0.000 0.208 153 L C 2.223 179.084 176.870 -0.016 0.000 1.073 153 L CA 2.161 56.983 54.840 -0.030 0.000 0.745 153 L CB -0.642 41.393 42.059 -0.040 0.000 0.894 153 L HN 0.322 nan 8.230 nan 0.000 0.432 154 L N -0.403 120.808 121.223 -0.021 0.000 1.991 154 L HA -0.303 4.036 4.340 -0.002 0.000 0.221 154 L C 2.407 179.287 176.870 0.016 0.000 1.079 154 L CA 2.843 57.688 54.840 0.009 0.000 0.778 154 L CB -1.273 40.793 42.059 0.011 0.000 0.893 154 L HN 0.500 nan 8.230 nan 0.000 0.437 155 T N -1.192 113.366 114.554 0.006 0.000 2.684 155 T HA -0.241 4.108 4.350 -0.002 0.000 0.267 155 T C 1.747 176.450 174.700 0.007 0.000 1.036 155 T CA 1.641 63.747 62.100 0.009 0.000 1.148 155 T CB -0.396 68.472 68.868 0.001 0.000 0.863 155 T HN 0.363 nan 8.240 nan 0.000 0.436 156 E N 0.679 120.880 120.200 0.001 0.000 2.097 156 E HA -0.070 4.279 4.350 -0.002 0.000 0.196 156 E C 2.097 178.700 176.600 0.006 0.000 1.000 156 E CA 0.893 57.294 56.400 0.001 0.000 0.804 156 E CB -0.373 29.325 29.700 -0.003 0.000 0.740 156 E HN 0.418 nan 8.360 nan 0.000 0.454 157 L N -0.335 120.893 121.223 0.008 0.000 2.109 157 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 157 L C 2.265 179.142 176.870 0.010 0.000 1.086 157 L CA 0.448 55.295 54.840 0.012 0.000 0.760 157 L CB -0.254 41.815 42.059 0.017 0.000 0.910 157 L HN 0.269 nan 8.230 nan 0.000 0.437 158 M N -0.469 119.139 119.600 0.013 0.000 2.117 158 M HA -0.218 4.261 4.480 -0.002 0.000 0.262 158 M C 1.801 178.106 176.300 0.008 0.000 1.065 158 M CA 1.723 57.031 55.300 0.012 0.000 1.114 158 M CB -1.097 31.515 32.600 0.020 0.000 1.361 158 M HN 0.173 nan 8.290 nan 0.000 0.408 159 D N -0.363 120.042 120.400 0.008 0.000 2.097 159 D HA -0.111 4.528 4.640 -0.002 0.000 0.195 159 D C 2.147 178.450 176.300 0.005 0.000 0.989 159 D CA 0.880 54.883 54.000 0.006 0.000 0.827 159 D CB -0.266 40.538 40.800 0.005 0.000 0.966 159 D HN 0.196 nan 8.370 nan 0.000 0.456 160 R N 0.367 120.870 120.500 0.006 0.000 2.133 160 R HA -0.226 4.113 4.340 -0.002 0.000 0.245 160 R C 1.972 178.275 176.300 0.006 0.000 1.137 160 R CA 1.720 57.825 56.100 0.007 0.000 0.947 160 R CB -0.533 29.774 30.300 0.010 0.000 0.865 160 R HN 0.166 nan 8.270 nan 0.000 0.437 161 N N -0.113 118.589 118.700 0.004 0.000 2.120 161 N HA -0.138 4.601 4.740 -0.002 0.000 0.188 161 N C 1.552 177.061 175.510 -0.001 0.000 1.024 161 N CA 1.761 54.810 53.050 -0.001 0.000 0.852 161 N CB -0.207 38.275 38.487 -0.008 0.000 1.003 161 N HN 0.292 nan 8.380 nan 0.000 0.424 162 A N -0.384 122.436 122.820 0.001 0.000 2.024 162 A HA -0.136 4.183 4.320 -0.002 0.000 0.220 162 A C 2.148 179.733 177.584 0.002 0.000 1.164 162 A CA 1.996 54.034 52.037 0.001 0.000 0.643 162 A CB -0.838 18.164 19.000 0.003 0.000 0.806 162 A HN 0.543 nan 8.150 nan 0.000 0.451 163 S N -1.239 114.463 115.700 0.003 0.000 2.548 163 S HA 0.204 4.673 4.470 -0.002 0.000 0.215 163 S C 0.812 175.414 174.600 0.004 0.000 0.976 163 S CA -0.488 57.714 58.200 0.004 0.000 0.908 163 S CB -0.106 63.097 63.200 0.004 0.000 0.781 163 S HN 0.503 nan 8.310 nan 0.000 0.519 164 R N 2.082 122.584 120.500 0.004 0.000 2.643 164 R HA 0.225 4.564 4.340 -0.002 0.000 0.270 164 R C -1.620 174.682 176.300 0.003 0.000 1.061 164 R CA -1.345 54.757 56.100 0.004 0.000 1.107 164 R CB 0.021 30.323 30.300 0.003 0.000 0.999 164 R HN 0.133 nan 8.270 nan 0.000 0.460 165 P HA -0.161 nan 4.420 nan 0.000 0.216 165 P C -0.780 176.521 177.300 0.002 0.000 1.150 165 P CA 1.447 64.549 63.100 0.004 0.000 0.837 165 P CB 0.294 31.997 31.700 0.005 0.000 0.786 166 E N -0.305 119.896 120.200 0.001 0.000 2.331 166 E HA 0.314 4.663 4.350 -0.002 0.000 0.243 166 E C -2.572 174.024 176.600 -0.006 0.000 0.925 166 E CA -2.129 54.270 56.400 -0.002 0.000 0.760 166 E CB 0.793 30.492 29.700 -0.001 0.000 1.254 166 E HN 0.149 nan 8.360 nan 0.000 0.419 167 P HA 0.037 nan 4.420 nan 0.000 0.269 167 P C -0.313 176.972 177.300 -0.024 0.000 1.215 167 P CA -0.112 62.979 63.100 -0.014 0.000 0.780 167 P CB 0.879 32.572 31.700 -0.011 0.000 0.898 168 K N 0.333 120.711 120.400 -0.038 0.000 2.148 168 K HA 0.394 4.713 4.320 -0.002 0.000 0.239 168 K C 0.667 177.235 176.600 -0.052 0.000 1.018 168 K CA -0.619 55.632 56.287 -0.060 0.000 0.923 168 K CB 0.568 33.008 32.500 -0.101 0.000 1.117 168 K HN 0.549 nan 8.250 nan 0.000 0.477 169 S N -0.035 115.631 115.700 -0.056 0.000 2.587 169 S HA 0.072 4.541 4.470 -0.002 0.000 0.260 169 S C 1.234 175.816 174.600 -0.029 0.000 1.353 169 S CA -0.044 58.138 58.200 -0.031 0.000 0.995 169 S CB 1.048 64.240 63.200 -0.014 0.000 0.912 169 S HN 0.674 nan 8.310 nan 0.000 0.568 170 A N 0.699 123.518 122.820 -0.002 0.000 1.883 170 A HA -0.130 4.189 4.320 -0.002 0.000 0.217 170 A C 2.123 179.711 177.584 0.007 0.000 1.186 170 A CA 2.221 54.263 52.037 0.008 0.000 0.624 170 A CB -1.811 17.201 19.000 0.020 0.000 0.822 170 A HN 1.105 nan 8.150 nan 0.000 0.444 171 H N 0.028 119.056 119.070 -0.071 0.000 2.319 171 H HA -0.138 4.417 4.556 -0.001 0.000 0.297 171 H C 1.913 177.175 175.328 -0.111 0.000 1.097 171 H CA 2.254 58.250 56.048 -0.087 0.000 1.285 171 H CB -0.228 29.478 29.762 -0.093 0.000 1.368 171 H HN 0.629 nan 8.280 nan 0.000 0.495 172 E N -0.722 119.330 120.200 -0.247 0.000 2.153 172 E HA -0.116 4.233 4.350 -0.002 0.000 0.194 172 E C 2.368 178.767 176.600 -0.334 0.000 0.988 172 E CA 1.071 57.233 56.400 -0.397 0.000 0.811 172 E CB 0.074 29.563 29.700 -0.351 0.000 0.746 172 E HN 0.282 nan 8.360 nan 0.000 0.466 173 V N 0.471 120.274 119.914 -0.185 0.000 2.407 173 V HA -0.227 3.892 4.120 -0.002 0.000 0.248 173 V C 2.208 178.258 176.094 -0.074 0.000 1.055 173 V CA 1.221 63.459 62.300 -0.103 0.000 1.049 173 V CB -0.265 31.534 31.823 -0.040 0.000 0.662 173 V HN 0.164 nan 8.190 nan 0.000 0.455 174 V N -0.062 119.796 119.914 -0.095 0.000 2.343 174 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 174 V C 2.258 178.337 176.094 -0.024 0.000 1.051 174 V CA 1.917 64.214 62.300 -0.005 0.000 1.036 174 V CB -0.458 31.361 31.823 -0.006 0.000 0.654 174 V HN 0.471 nan 8.190 nan 0.000 0.451 175 L N -0.596 120.528 121.223 -0.165 0.000 2.131 175 L HA -0.184 4.155 4.340 -0.002 0.000 0.210 175 L C 2.468 179.424 176.870 0.143 0.000 1.092 175 L CA 1.545 56.363 54.840 -0.036 0.000 0.759 175 L CB -0.657 41.307 42.059 -0.159 0.000 0.903 175 L HN 0.360 nan 8.230 nan 0.000 0.435 176 E N 0.389 120.618 120.200 0.049 0.000 2.051 176 E HA -0.238 4.111 4.350 -0.002 0.000 0.192 176 E C 2.357 179.027 176.600 0.116 0.000 0.991 176 E CA 1.248 57.744 56.400 0.160 0.000 0.799 176 E CB -0.143 29.599 29.700 0.070 0.000 0.748 176 E HN 0.496 nan 8.360 nan 0.000 0.449 177 A N 1.043 123.904 122.820 0.069 0.000 1.908 177 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 177 A C 2.162 179.777 177.584 0.051 0.000 1.181 177 A CA 1.043 53.111 52.037 0.052 0.000 0.627 177 A CB -0.627 18.406 19.000 0.055 0.000 0.818 177 A HN 0.179 nan 8.150 nan 0.000 0.445 178 L N -0.563 120.707 121.223 0.078 0.000 1.994 178 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 178 L C 2.615 179.502 176.870 0.028 0.000 1.071 178 L CA 1.529 56.408 54.840 0.065 0.000 0.745 178 L CB -0.617 41.498 42.059 0.095 0.000 0.892 178 L HN 0.280 nan 8.230 nan 0.000 0.431 179 V N -0.133 119.811 119.914 0.049 0.000 2.282 179 V HA -0.315 3.804 4.120 -0.002 0.000 0.249 179 V C 2.480 178.564 176.094 -0.016 0.000 1.057 179 V CA 2.094 64.389 62.300 -0.010 0.000 1.032 179 V CB -0.499 31.326 31.823 0.003 0.000 0.645 179 V HN 0.439 nan 8.190 nan 0.000 0.447 180 E N 0.735 120.943 120.200 0.014 0.000 2.077 180 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 180 E C 2.412 179.000 176.600 -0.021 0.000 0.989 180 E CA 1.656 58.056 56.400 -0.000 0.000 0.800 180 E CB -0.396 29.309 29.700 0.009 0.000 0.746 180 E HN 0.713 nan 8.360 nan 0.000 0.452 181 S N -0.286 115.397 115.700 -0.029 0.000 2.383 181 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 181 S C 2.217 176.780 174.600 -0.062 0.000 1.026 181 S CA 1.144 59.309 58.200 -0.059 0.000 0.981 181 S CB -0.423 62.737 63.200 -0.067 0.000 0.818 181 S HN 0.321 nan 8.310 nan 0.000 0.472 182 A N 1.312 124.106 122.820 -0.044 0.000 1.902 182 A HA 0.081 4.400 4.320 -0.002 0.000 0.217 182 A C 2.414 179.999 177.584 0.002 0.000 1.181 182 A CA 1.720 53.736 52.037 -0.034 0.000 0.623 182 A CB -1.070 17.888 19.000 -0.071 0.000 0.818 182 A HN 0.508 nan 8.150 nan 0.000 0.443 183 V N -0.011 119.897 119.914 -0.011 0.000 2.453 183 V HA -0.212 3.907 4.120 -0.002 0.000 0.247 183 V C 2.556 178.705 176.094 0.092 0.000 1.048 183 V CA 1.974 64.302 62.300 0.045 0.000 1.049 183 V CB -0.839 30.986 31.823 0.002 0.000 0.672 183 V HN 0.511 nan 8.190 nan 0.000 0.457 184 R N 0.479 120.990 120.500 0.018 0.000 2.092 184 R HA -0.069 4.270 4.340 -0.002 0.000 0.231 184 R C 2.403 178.687 176.300 -0.026 0.000 1.119 184 R CA 1.426 57.520 56.100 -0.010 0.000 0.970 184 R CB -0.510 29.757 30.300 -0.054 0.000 0.864 184 R HN 0.530 nan 8.270 nan 0.000 0.440 185 A N 0.520 123.307 122.820 -0.055 0.000 1.897 185 A HA -0.181 4.138 4.320 -0.002 0.000 0.215 185 A C 1.970 179.654 177.584 0.166 0.000 1.181 185 A CA 0.881 52.849 52.037 -0.116 0.000 0.620 185 A CB -0.620 18.228 19.000 -0.254 0.000 0.821 185 A HN 0.441 nan 8.150 nan 0.000 0.443 186 Y N 0.981 121.310 120.300 0.049 0.000 2.128 186 Y HA -0.226 4.323 4.550 -0.002 0.000 0.284 186 Y C 2.180 178.118 175.900 0.063 0.000 1.154 186 Y CA 2.298 60.441 58.100 0.071 0.000 1.149 186 Y CB -0.422 38.055 38.460 0.027 0.000 0.976 186 Y HN 0.461 nan 8.280 nan 0.000 0.505 187 E N 0.268 120.453 120.200 -0.026 0.000 2.038 187 E HA -0.262 4.087 4.350 -0.002 0.000 0.195 187 E C 2.432 178.983 176.600 -0.080 0.000 1.000 187 E CA 1.183 57.507 56.400 -0.126 0.000 0.803 187 E CB -0.487 29.215 29.700 0.002 0.000 0.750 187 E HN 0.596 nan 8.360 nan 0.000 0.448 188 A N 1.460 124.286 122.820 0.010 0.000 1.927 188 A HA -0.258 4.061 4.320 -0.002 0.000 0.220 188 A C 2.379 180.015 177.584 0.086 0.000 1.185 188 A CA 2.182 54.259 52.037 0.067 0.000 0.639 188 A CB -0.796 18.280 19.000 0.126 0.000 0.820 188 A HN 0.335 nan 8.150 nan 0.000 0.451 189 A N -0.998 121.890 122.820 0.114 0.000 1.898 189 A HA 0.056 4.375 4.320 -0.002 0.000 0.216 189 A C 2.011 179.556 177.584 -0.064 0.000 1.181 189 A CA 1.621 53.684 52.037 0.044 0.000 0.620 189 A CB -0.533 18.520 19.000 0.088 0.000 0.819 189 A HN 0.391 nan 8.150 nan 0.000 0.442 190 L N -0.055 121.074 121.223 -0.156 0.000 1.990 190 L HA -0.203 4.136 4.340 -0.002 0.000 0.213 190 L C 2.339 179.146 176.870 -0.104 0.000 1.072 190 L CA 2.313 57.045 54.840 -0.180 0.000 0.755 190 L CB -1.264 40.610 42.059 -0.308 0.000 0.889 190 L HN 0.486 nan 8.230 nan 0.000 0.432 191 E N -1.348 118.803 120.200 -0.083 0.000 2.171 191 E HA -0.251 4.098 4.350 -0.002 0.000 0.197 191 E C 2.172 178.750 176.600 -0.036 0.000 0.997 191 E CA 1.455 57.826 56.400 -0.049 0.000 0.810 191 E CB -0.164 29.517 29.700 -0.032 0.000 0.738 191 E HN 0.412 nan 8.360 nan 0.000 0.467 192 M N -1.718 117.862 119.600 -0.034 0.000 2.558 192 M HA 0.098 4.577 4.480 -0.002 0.000 0.255 192 M C 0.878 177.153 176.300 -0.041 0.000 1.113 192 M CA 0.836 56.115 55.300 -0.035 0.000 1.097 192 M CB 0.911 33.486 32.600 -0.042 0.000 1.426 192 M HN 0.246 nan 8.290 nan 0.000 0.488 193 G N 0.282 109.054 108.800 -0.047 0.000 2.151 193 G HA2 -0.186 3.773 3.960 -0.002 0.000 0.156 193 G HA3 -0.186 3.773 3.960 -0.002 0.000 0.156 193 G C 0.307 175.179 174.900 -0.047 0.000 1.017 193 G CA -0.132 44.941 45.100 -0.044 0.000 0.686 193 G HN 0.328 nan 8.290 nan 0.000 0.503 194 L N 0.704 121.893 121.223 -0.057 0.000 2.027 194 L HA 0.504 4.843 4.340 -0.002 0.000 0.206 194 L C 1.608 178.452 176.870 -0.042 0.000 1.074 194 L CA 3.137 57.945 54.840 -0.054 0.000 0.745 194 L CB -0.373 41.651 42.059 -0.058 0.000 0.898 194 L HN 1.978 nan 8.230 nan 0.000 0.433 195 G N -0.395 108.377 108.800 -0.046 0.000 3.355 195 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.686 195 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.686 195 G C 0.317 175.215 174.900 -0.004 0.000 1.097 195 G CA -0.032 45.054 45.100 -0.024 0.000 0.881 195 G HN 0.266 nan 8.290 nan 0.000 0.550 196 E N 0.527 120.732 120.200 0.009 0.000 2.273 196 E HA -0.190 4.158 4.350 -0.002 0.000 0.198 196 E C 1.674 178.310 176.600 0.059 0.000 1.002 196 E CA 1.460 57.889 56.400 0.049 0.000 0.828 196 E CB 0.105 29.838 29.700 0.055 0.000 0.747 196 E HN 0.713 nan 8.360 nan 0.000 0.491 197 D N -0.404 120.020 120.400 0.041 0.000 2.395 197 D HA 0.021 4.660 4.640 -0.002 0.000 0.226 197 D C 0.613 176.933 176.300 0.034 0.000 1.146 197 D CA 0.119 54.145 54.000 0.044 0.000 0.830 197 D CB 0.243 41.078 40.800 0.057 0.000 0.958 197 D HN -0.074 nan 8.370 nan 0.000 0.501 198 K N -0.485 119.931 120.400 0.027 0.000 2.609 198 K HA 0.295 4.614 4.320 -0.002 0.000 0.195 198 K C -1.182 175.429 176.600 0.018 0.000 1.144 198 K CA -0.318 55.972 56.287 0.005 0.000 1.084 198 K CB 0.976 33.465 32.500 -0.019 0.000 0.877 198 K HN 0.004 nan 8.250 nan 0.000 0.540 199 L N 0.753 122.010 121.223 0.057 0.000 2.528 199 L HA 0.490 4.829 4.340 -0.002 0.000 0.267 199 L C -1.709 175.239 176.870 0.130 0.000 0.961 199 L CA -0.773 54.130 54.840 0.105 0.000 0.866 199 L CB 1.819 43.961 42.059 0.138 0.000 1.248 199 L HN -0.186 nan 8.230 nan 0.000 0.404 200 V N 5.593 125.574 119.914 0.111 0.000 2.555 200 V HA 0.579 4.698 4.120 -0.002 0.000 0.302 200 V C -0.112 176.047 176.094 0.107 0.000 1.038 200 V CA -0.650 61.710 62.300 0.100 0.000 0.887 200 V CB 1.879 33.753 31.823 0.085 0.000 0.991 200 V HN 0.598 nan 8.190 nan 0.000 0.434 201 L N 3.753 125.024 121.223 0.081 0.000 2.334 201 L HA 0.854 5.193 4.340 -0.002 0.000 0.273 201 L C 0.097 177.028 176.870 0.102 0.000 1.013 201 L CA -0.181 54.691 54.840 0.054 0.000 0.816 201 L CB 2.181 44.201 42.059 -0.065 0.000 1.278 201 L HN 0.868 nan 8.230 nan 0.000 0.431 202 S N 0.894 116.653 115.700 0.098 0.000 2.618 202 S HA 0.912 5.381 4.470 -0.002 0.000 0.277 202 S C -1.016 173.624 174.600 0.068 0.000 1.138 202 S CA -0.750 57.562 58.200 0.188 0.000 0.844 202 S CB 2.300 65.701 63.200 0.335 0.000 1.127 202 S HN 0.768 nan 8.310 nan 0.000 0.474 203 A N 1.397 124.271 122.820 0.090 0.000 2.569 203 A HA 0.584 4.903 4.320 -0.002 0.000 0.282 203 A C -0.439 177.278 177.584 0.221 0.000 1.165 203 A CA -0.774 51.306 52.037 0.072 0.000 0.747 203 A CB 0.466 19.422 19.000 -0.073 0.000 1.215 203 A HN 0.728 nan 8.150 nan 0.000 0.431 204 K N 1.498 122.020 120.400 0.202 0.000 2.404 204 K HA 0.161 4.480 4.320 -0.002 0.000 0.271 204 K C -0.403 176.309 176.600 0.188 0.000 1.130 204 K CA 0.785 57.189 56.287 0.195 0.000 1.181 204 K CB 0.064 32.662 32.500 0.163 0.000 0.840 204 K HN 0.445 nan 8.250 nan 0.000 0.483 205 V N 1.942 121.970 119.914 0.191 0.000 3.141 205 V HA 0.119 4.238 4.120 -0.002 0.000 0.312 205 V C 0.463 176.635 176.094 0.131 0.000 1.157 205 V CA -0.484 61.918 62.300 0.170 0.000 1.041 205 V CB 2.343 34.287 31.823 0.202 0.000 1.071 205 V HN 0.757 nan 8.190 nan 0.000 0.441 206 S N 0.443 116.211 115.700 0.114 0.000 2.497 206 S HA 0.300 4.769 4.470 -0.002 0.000 0.218 206 S C 0.275 174.911 174.600 0.059 0.000 1.023 206 S CA 0.185 58.428 58.200 0.072 0.000 0.913 206 S CB 0.057 63.282 63.200 0.043 0.000 0.800 206 S HN 0.537 nan 8.310 nan 0.000 0.505 207 K N 0.432 120.880 120.400 0.081 0.000 2.378 207 K HA 0.572 4.891 4.320 -0.002 0.000 0.252 207 K C 0.706 177.354 176.600 0.080 0.000 0.931 207 K CA -0.232 56.094 56.287 0.066 0.000 0.794 207 K CB 1.766 34.305 32.500 0.065 0.000 1.181 207 K HN 0.036 nan 8.250 nan 0.000 0.425 208 A N 2.688 125.541 122.820 0.056 0.000 1.884 208 A HA -0.247 4.072 4.320 -0.002 0.000 0.219 208 A C 2.126 179.759 177.584 0.081 0.000 1.197 208 A CA 1.897 53.965 52.037 0.052 0.000 0.637 208 A CB -0.366 18.654 19.000 0.034 0.000 0.827 208 A HN 0.831 nan 8.150 nan 0.000 0.450 209 R N -0.780 119.772 120.500 0.087 0.000 2.075 209 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 209 R C 1.464 177.866 176.300 0.171 0.000 1.126 209 R CA 1.573 57.740 56.100 0.110 0.000 0.963 209 R CB -0.294 30.055 30.300 0.083 0.000 0.858 209 R HN 0.527 nan 8.270 nan 0.000 0.435 210 D N 0.702 121.207 120.400 0.174 0.000 2.178 210 D HA -0.179 4.460 4.640 -0.002 0.000 0.201 210 D C 1.817 178.287 176.300 0.282 0.000 0.980 210 D CA 0.715 54.855 54.000 0.232 0.000 0.842 210 D CB -0.170 40.761 40.800 0.218 0.000 0.948 210 D HN 0.181 nan 8.370 nan 0.000 0.472 211 L N 0.509 121.864 121.223 0.220 0.000 2.056 211 L HA -0.141 4.198 4.340 -0.002 0.000 0.207 211 L C 2.268 179.291 176.870 0.255 0.000 1.078 211 L CA 1.063 56.047 54.840 0.240 0.000 0.749 211 L CB -0.162 41.959 42.059 0.104 0.000 0.901 211 L HN -0.141 nan 8.230 nan 0.000 0.433 212 V N -1.401 118.622 119.914 0.181 0.000 2.295 212 V HA -0.319 3.799 4.120 -0.002 0.000 0.246 212 V C 2.082 178.275 176.094 0.166 0.000 1.049 212 V CA 2.243 64.629 62.300 0.143 0.000 1.024 212 V CB -0.914 30.974 31.823 0.108 0.000 0.648 212 V HN 0.748 nan 8.190 nan 0.000 0.447 213 W N 0.370 121.716 121.300 0.077 0.000 2.378 213 W HA -0.170 4.489 4.660 -0.002 0.000 0.313 213 W C 2.372 178.921 176.519 0.050 0.000 1.197 213 W CA 2.113 59.489 57.345 0.052 0.000 1.304 213 W CB -0.493 28.989 29.460 0.035 0.000 1.148 213 W HN -0.001 nan 8.180 nan 0.000 0.494 214 V N 0.391 120.477 119.914 0.288 0.000 2.252 214 V HA -0.385 3.734 4.120 -0.002 0.000 0.249 214 V C 2.024 178.011 176.094 -0.178 0.000 1.056 214 V CA 2.326 64.658 62.300 0.053 0.000 1.022 214 V CB -1.275 30.673 31.823 0.208 0.000 0.641 214 V HN 0.236 nan 8.190 nan 0.000 0.445 215 Y N 0.070 120.318 120.300 -0.086 0.000 2.373 215 Y HA -0.064 4.485 4.550 -0.002 0.000 0.293 215 Y C 2.586 178.391 175.900 -0.159 0.000 1.129 215 Y CA 1.020 59.060 58.100 -0.100 0.000 1.226 215 Y CB -0.387 38.044 38.460 -0.048 0.000 1.000 215 Y HN 0.141 nan 8.280 nan 0.000 0.549 216 R N -0.001 120.448 120.500 -0.085 0.000 2.081 216 R HA -0.155 4.184 4.340 -0.002 0.000 0.235 216 R C 2.037 178.169 176.300 -0.280 0.000 1.131 216 R CA 1.444 57.442 56.100 -0.170 0.000 0.960 216 R CB -0.210 29.973 30.300 -0.195 0.000 0.856 216 R HN 0.287 nan 8.270 nan 0.000 0.436 217 E N 1.029 120.944 120.200 -0.475 0.000 2.023 217 E HA -0.195 4.154 4.350 -0.002 0.000 0.196 217 E C 2.169 178.587 176.600 -0.302 0.000 1.003 217 E CA 1.263 57.382 56.400 -0.468 0.000 0.809 217 E CB -0.330 28.952 29.700 -0.697 0.000 0.755 217 E HN 0.340 nan 8.360 nan 0.000 0.449 218 L N 0.486 121.526 121.223 -0.306 0.000 2.079 218 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 218 L C 2.579 179.323 176.870 -0.211 0.000 1.081 218 L CA 1.154 55.826 54.840 -0.280 0.000 0.752 218 L CB -0.659 41.180 42.059 -0.368 0.000 0.896 218 L HN 0.061 nan 8.230 nan 0.000 0.433 219 A N 0.113 122.844 122.820 -0.148 0.000 1.933 219 A HA -0.241 4.078 4.320 -0.002 0.000 0.218 219 A C 2.487 180.010 177.584 -0.102 0.000 1.175 219 A CA 1.832 53.811 52.037 -0.096 0.000 0.628 219 A CB -0.545 18.424 19.000 -0.053 0.000 0.814 219 A HN 0.378 nan 8.150 nan 0.000 0.444 220 R N -0.946 119.481 120.500 -0.121 0.000 2.119 220 R HA 0.052 4.391 4.340 -0.002 0.000 0.222 220 R C 2.052 178.299 176.300 -0.088 0.000 1.088 220 R CA 0.968 57.010 56.100 -0.098 0.000 0.984 220 R CB -0.069 30.165 30.300 -0.110 0.000 0.884 220 R HN 0.467 nan 8.270 nan 0.000 0.447 221 R N -0.476 119.954 120.500 -0.117 0.000 2.265 221 R HA 0.067 4.406 4.340 -0.002 0.000 0.194 221 R C 0.446 176.697 176.300 -0.081 0.000 0.931 221 R CA 0.890 56.938 56.100 -0.087 0.000 1.032 221 R CB 0.934 31.176 30.300 -0.096 0.000 0.980 221 R HN 0.221 nan 8.270 nan 0.000 0.497 222 T N -3.381 111.070 114.554 -0.171 0.000 2.864 222 T HA 0.236 4.585 4.350 -0.002 0.000 0.289 222 T C 0.312 174.908 174.700 -0.173 0.000 1.082 222 T CA -0.834 61.098 62.100 -0.280 0.000 1.009 222 T CB 2.388 70.737 68.868 -0.865 0.000 1.234 222 T HN -0.107 nan 8.240 nan 0.000 0.526 223 Q N -0.232 119.513 119.800 -0.092 0.000 2.217 223 Q HA 0.385 4.724 4.340 -0.002 0.000 0.217 223 Q C 0.737 176.734 176.000 -0.005 0.000 0.844 223 Q CA -0.450 55.357 55.803 0.006 0.000 0.957 223 Q CB 0.954 29.759 28.738 0.112 0.000 1.127 223 Q HN 0.869 nan 8.270 nan 0.000 0.503 224 A N 2.716 125.460 122.820 -0.127 0.000 2.483 224 A HA 0.272 4.591 4.320 -0.002 0.000 0.238 224 A C -2.273 175.302 177.584 -0.015 0.000 1.070 224 A CA -0.956 51.061 52.037 -0.034 0.000 0.770 224 A CB -0.219 18.718 19.000 -0.106 0.000 1.008 224 A HN -0.051 nan 8.150 nan 0.000 0.497 225 P HA 0.178 nan 4.420 nan 0.000 0.264 225 P C -0.943 176.396 177.300 0.064 0.000 1.183 225 P CA 0.616 63.741 63.100 0.041 0.000 0.763 225 P CB 0.250 31.976 31.700 0.043 0.000 0.807 226 L N 2.876 124.154 121.223 0.091 0.000 2.346 226 L HA 0.446 4.785 4.340 -0.002 0.000 0.274 226 L C 0.389 177.383 176.870 0.207 0.000 1.007 226 L CA -0.749 54.197 54.840 0.177 0.000 0.818 226 L CB 1.467 43.674 42.059 0.247 0.000 1.284 226 L HN 0.440 nan 8.230 nan 0.000 0.424 227 H N 3.457 122.629 119.070 0.170 0.000 2.641 227 H HA 0.478 5.033 4.556 -0.002 0.000 0.295 227 H C -1.095 174.289 175.328 0.093 0.000 1.070 227 H CA -0.509 55.605 56.048 0.110 0.000 1.257 227 H CB 0.602 30.429 29.762 0.108 0.000 1.393 227 H HN 0.414 nan 8.280 nan 0.000 0.464 228 L N 5.401 126.420 121.223 -0.340 0.000 2.305 228 L HA 0.575 4.914 4.340 -0.002 0.000 0.281 228 L C 0.642 177.277 176.870 -0.392 0.000 1.085 228 L CA -0.209 54.347 54.840 -0.472 0.000 0.813 228 L CB 1.208 43.001 42.059 -0.443 0.000 1.157 228 L HN 0.890 nan 8.230 nan 0.000 0.436 229 G N 2.757 111.424 108.800 -0.221 0.000 2.616 229 G HA2 0.510 4.469 3.960 -0.002 0.000 0.294 229 G HA3 0.510 4.469 3.960 -0.002 0.000 0.294 229 G C -2.111 172.791 174.900 0.005 0.000 1.489 229 G CA -0.542 44.508 45.100 -0.084 0.000 0.836 229 G HN 0.215 nan 8.290 nan 0.000 0.527 230 L N 0.485 121.718 121.223 0.017 0.000 2.344 230 L HA 0.734 5.073 4.340 -0.002 0.000 0.272 230 L C 1.245 178.157 176.870 0.071 0.000 1.035 230 L CA -0.319 54.550 54.840 0.048 0.000 0.807 230 L CB 1.849 43.925 42.059 0.028 0.000 1.237 230 L HN 0.600 nan 8.230 nan 0.000 0.442 231 T N 1.956 116.560 114.554 0.083 0.000 2.855 231 T HA 0.015 4.363 4.350 -0.002 0.000 0.322 231 T C 0.086 174.826 174.700 0.066 0.000 1.088 231 T CA -0.199 61.952 62.100 0.085 0.000 1.104 231 T CB 0.061 68.980 68.868 0.085 0.000 0.996 231 T HN 0.463 nan 8.240 nan 0.000 0.549 232 E N 0.562 120.803 120.200 0.069 0.000 2.534 232 E HA 0.273 4.622 4.350 -0.002 0.000 0.264 232 E C -0.355 176.270 176.600 0.042 0.000 0.981 232 E CA 0.070 56.504 56.400 0.056 0.000 0.948 232 E CB 0.492 30.227 29.700 0.058 0.000 0.934 232 E HN 0.635 nan 8.360 nan 0.000 0.459 233 A N 2.243 125.083 122.820 0.034 0.000 2.556 233 A HA 0.632 4.951 4.320 -0.002 0.000 0.294 233 A C -0.064 177.533 177.584 0.020 0.000 1.091 233 A CA -0.193 51.859 52.037 0.024 0.000 0.704 233 A CB 1.594 20.605 19.000 0.020 0.000 1.300 233 A HN 0.568 nan 8.150 nan 0.000 0.406 234 G N 0.125 108.935 108.800 0.015 0.000 2.491 234 G HA2 0.471 4.430 3.960 -0.002 0.000 0.242 234 G HA3 0.471 4.430 3.960 -0.002 0.000 0.242 234 G C 0.227 175.133 174.900 0.010 0.000 1.266 234 G CA -0.165 44.942 45.100 0.012 0.000 0.844 234 G HN 0.845 nan 8.290 nan 0.000 0.571 235 M N 1.884 121.490 119.600 0.009 0.000 2.260 235 M HA 0.470 4.949 4.480 -0.002 0.000 0.348 235 M C 0.602 176.904 176.300 0.004 0.000 1.342 235 M CA 0.592 55.897 55.300 0.007 0.000 1.040 235 M CB -0.239 32.364 32.600 0.006 0.000 1.810 235 M HN 1.165 nan 8.290 nan 0.000 0.453 236 G N 2.706 111.508 108.800 0.003 0.000 2.336 236 G HA2 0.239 4.197 3.960 -0.002 0.000 0.300 236 G HA3 0.239 4.197 3.960 -0.002 0.000 0.300 236 G C -0.029 174.872 174.900 0.001 0.000 1.375 236 G CA -0.650 44.451 45.100 0.001 0.000 0.885 236 G HN 0.604 nan 8.290 nan 0.000 0.599 237 V N 0.695 120.609 119.914 -0.000 0.000 2.252 237 V HA -0.330 3.789 4.120 -0.002 0.000 0.255 237 V C 3.002 179.096 176.094 0.000 0.000 1.071 237 V CA 3.235 65.535 62.300 -0.000 0.000 1.050 237 V CB -0.634 31.188 31.823 -0.001 0.000 0.654 237 V HN 0.881 nan 8.190 nan 0.000 0.448 238 K N -0.118 120.282 120.400 0.000 0.000 2.044 238 K HA -0.209 4.110 4.320 -0.002 0.000 0.210 238 K C 2.123 178.724 176.600 0.002 0.000 1.049 238 K CA 2.012 58.299 56.287 0.000 0.000 0.927 238 K CB -0.667 31.833 32.500 -0.001 0.000 0.713 238 K HN 0.543 nan 8.250 nan 0.000 0.443 239 G N 0.854 109.656 108.800 0.004 0.000 2.394 239 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.215 239 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.215 239 G C 1.509 176.412 174.900 0.005 0.000 1.165 239 G CA 0.770 45.874 45.100 0.006 0.000 0.784 239 G HN 0.267 nan 8.290 nan 0.000 0.535 240 I N 0.472 121.044 120.570 0.004 0.000 2.179 240 I HA -0.158 4.011 4.170 -0.002 0.000 0.242 240 I C 2.769 178.887 176.117 0.002 0.000 1.088 240 I CA 0.528 61.829 61.300 0.003 0.000 1.357 240 I CB -0.333 37.669 38.000 0.002 0.000 1.051 240 I HN 0.004 nan 8.210 nan 0.000 0.409 241 V N 1.129 121.044 119.914 0.002 0.000 2.332 241 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 241 V C 2.703 178.798 176.094 0.002 0.000 1.055 241 V CA 2.101 64.402 62.300 0.002 0.000 1.038 241 V CB -1.006 30.818 31.823 0.002 0.000 0.651 241 V HN 0.515 nan 8.190 nan 0.000 0.450 242 A N -0.607 122.215 122.820 0.003 0.000 1.930 242 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 242 A C 2.471 180.056 177.584 0.002 0.000 1.175 242 A CA 2.047 54.087 52.037 0.005 0.000 0.627 242 A CB -0.577 18.427 19.000 0.008 0.000 0.815 242 A HN 0.515 nan 8.150 nan 0.000 0.443 243 S N 0.043 115.743 115.700 -0.000 0.000 2.368 243 S HA -0.020 4.449 4.470 -0.002 0.000 0.224 243 S C 2.305 176.897 174.600 -0.014 0.000 1.029 243 S CA 1.142 59.337 58.200 -0.008 0.000 0.988 243 S CB -0.442 62.754 63.200 -0.006 0.000 0.838 243 S HN 0.782 nan 8.310 nan 0.000 0.462 244 A N 1.515 124.331 122.820 -0.008 0.000 1.898 244 A HA 0.167 4.486 4.320 -0.002 0.000 0.216 244 A C 2.323 179.902 177.584 -0.008 0.000 1.181 244 A CA 1.618 53.651 52.037 -0.008 0.000 0.620 244 A CB -0.976 18.024 19.000 -0.001 0.000 0.819 244 A HN 0.511 nan 8.150 nan 0.000 0.442 245 A N -0.440 122.378 122.820 -0.004 0.000 1.968 245 A HA 0.293 4.612 4.320 -0.002 0.000 0.217 245 A C 2.409 179.992 177.584 -0.001 0.000 1.169 245 A CA 1.710 53.747 52.037 0.000 0.000 0.638 245 A CB -0.735 18.269 19.000 0.006 0.000 0.812 245 A HN 0.902 nan 8.150 nan 0.000 0.446 246 A N -0.063 122.753 122.820 -0.007 0.000 1.872 246 A HA 0.085 4.404 4.320 -0.002 0.000 0.214 246 A C 2.083 179.642 177.584 -0.042 0.000 1.187 246 A CA 1.358 53.387 52.037 -0.014 0.000 0.614 246 A CB -0.488 18.503 19.000 -0.015 0.000 0.826 246 A HN 0.448 nan 8.150 nan 0.000 0.442 247 L N -1.063 120.127 121.223 -0.055 0.000 2.209 247 L HA 0.018 4.356 4.340 -0.002 0.000 0.207 247 L C 2.974 179.809 176.870 -0.058 0.000 1.094 247 L CA 0.754 55.544 54.840 -0.083 0.000 0.790 247 L CB -0.742 41.262 42.059 -0.091 0.000 0.932 247 L HN 0.382 nan 8.230 nan 0.000 0.447 248 A N 1.281 124.081 122.820 -0.034 0.000 1.883 248 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 248 A C 0.034 177.606 177.584 -0.020 0.000 1.186 248 A CA 1.742 53.765 52.037 -0.024 0.000 0.624 248 A CB -1.781 17.212 19.000 -0.013 0.000 0.822 248 A HN 0.273 nan 8.150 nan 0.000 0.444 249 P HA -0.111 nan 4.420 nan 0.000 0.218 249 P C 1.472 178.765 177.300 -0.012 0.000 1.148 249 P CA 0.818 63.914 63.100 -0.006 0.000 0.822 249 P CB -0.082 31.622 31.700 0.008 0.000 0.784 250 L N -1.648 119.559 121.223 -0.027 0.000 2.049 250 L HA -0.097 4.242 4.340 -0.002 0.000 0.203 250 L C 2.468 179.316 176.870 -0.037 0.000 1.074 250 L CA 1.166 55.985 54.840 -0.035 0.000 0.749 250 L CB -0.913 41.103 42.059 -0.072 0.000 0.907 250 L HN -0.080 nan 8.230 nan 0.000 0.439 251 L N -0.780 120.415 121.223 -0.047 0.000 2.042 251 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 251 L C 2.495 179.348 176.870 -0.029 0.000 1.076 251 L CA 0.750 55.566 54.840 -0.041 0.000 0.749 251 L CB -0.437 41.595 42.059 -0.044 0.000 0.893 251 L HN 0.249 nan 8.230 nan 0.000 0.432 252 L N -0.166 121.043 121.223 -0.024 0.000 2.131 252 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 252 L C 2.263 179.122 176.870 -0.018 0.000 1.092 252 L CA 1.663 56.491 54.840 -0.019 0.000 0.759 252 L CB -0.790 41.261 42.059 -0.014 0.000 0.903 252 L HN 0.298 nan 8.230 nan 0.000 0.435 253 E N -1.115 119.075 120.200 -0.017 0.000 2.502 253 E HA 0.124 4.473 4.350 -0.002 0.000 0.194 253 E C 1.231 177.821 176.600 -0.017 0.000 1.062 253 E CA 0.497 56.888 56.400 -0.015 0.000 0.867 253 E CB -0.058 29.635 29.700 -0.012 0.000 0.888 253 E HN 0.528 nan 8.360 nan 0.000 0.510 254 G N 1.530 110.318 108.800 -0.020 0.000 2.132 254 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.234 254 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.234 254 G C 0.131 175.022 174.900 -0.014 0.000 0.989 254 G CA -0.131 44.958 45.100 -0.018 0.000 0.676 254 G HN 0.210 nan 8.290 nan 0.000 0.522 255 I N 0.747 121.308 120.570 -0.015 0.000 2.392 255 I HA 0.614 4.783 4.170 -0.002 0.000 0.295 255 I C 0.839 176.944 176.117 -0.019 0.000 0.985 255 I CA 0.113 61.410 61.300 -0.005 0.000 1.221 255 I CB 1.643 39.649 38.000 0.010 0.000 1.366 255 I HN 0.887 nan 8.210 nan 0.000 0.467 256 G N 4.620 113.419 108.800 -0.002 0.000 2.885 256 G HA2 -0.099 3.860 3.960 -0.002 0.000 0.685 256 G HA3 -0.099 3.860 3.960 -0.002 0.000 0.685 256 G C -0.646 174.246 174.900 -0.013 0.000 1.216 256 G CA -0.704 44.381 45.100 -0.024 0.000 0.790 256 G HN 0.710 nan 8.290 nan 0.000 0.631 257 D N -0.506 119.895 120.400 0.002 0.000 2.448 257 D HA 0.187 4.826 4.640 -0.002 0.000 0.256 257 D C 0.843 177.150 176.300 0.013 0.000 1.108 257 D CA 1.126 55.135 54.000 0.015 0.000 0.848 257 D CB 1.514 42.334 40.800 0.033 0.000 1.281 257 D HN 0.609 nan 8.370 nan 0.000 0.509 258 T N 0.690 115.244 114.554 0.001 0.000 2.900 258 T HA 0.614 4.963 4.350 -0.002 0.000 0.303 258 T C -1.592 173.018 174.700 -0.150 0.000 1.142 258 T CA -0.710 61.384 62.100 -0.009 0.000 1.007 258 T CB 1.722 70.653 68.868 0.106 0.000 1.156 258 T HN 0.101 nan 8.240 nan 0.000 0.490 259 I N 0.862 121.334 120.570 -0.162 0.000 2.686 259 I HA 0.914 5.083 4.170 -0.002 0.000 0.295 259 I C -1.133 174.865 176.117 -0.197 0.000 1.114 259 I CA -1.266 59.882 61.300 -0.253 0.000 1.038 259 I CB 2.294 40.202 38.000 -0.153 0.000 1.238 259 I HN 0.620 nan 8.210 nan 0.000 0.420 260 R N 4.709 125.063 120.500 -0.243 0.000 2.513 260 R HA 0.710 5.049 4.340 -0.002 0.000 0.301 260 R C -2.126 174.154 176.300 -0.034 0.000 0.968 260 R CA -0.491 55.574 56.100 -0.059 0.000 0.872 260 R CB 2.013 32.362 30.300 0.083 0.000 1.177 260 R HN 0.643 nan 8.270 nan 0.000 0.444 261 V N 3.462 123.375 119.914 -0.001 0.000 2.427 261 V HA 0.479 4.598 4.120 -0.002 0.000 0.286 261 V C -0.403 175.707 176.094 0.027 0.000 1.034 261 V CA -0.494 61.809 62.300 0.006 0.000 0.893 261 V CB 1.662 33.487 31.823 0.004 0.000 0.982 261 V HN 0.821 nan 8.190 nan 0.000 0.452 262 S N 6.100 121.818 115.700 0.030 0.000 2.622 262 S HA 0.643 5.112 4.470 -0.002 0.000 0.283 262 S C -1.161 173.459 174.600 0.033 0.000 1.197 262 S CA -0.468 57.757 58.200 0.041 0.000 1.146 262 S CB 0.042 63.276 63.200 0.057 0.000 1.007 262 S HN 0.425 nan 8.310 nan 0.000 0.478 263 L N 4.680 125.920 121.223 0.028 0.000 2.372 263 L HA 0.445 4.784 4.340 -0.002 0.000 0.273 263 L C 0.368 177.252 176.870 0.022 0.000 0.989 263 L CA -0.109 54.744 54.840 0.022 0.000 0.841 263 L CB 1.238 43.307 42.059 0.016 0.000 1.225 263 L HN 0.550 nan 8.230 nan 0.000 0.414 264 T N 5.492 120.059 114.554 0.022 0.000 2.831 264 T HA 0.164 4.513 4.350 -0.002 0.000 0.291 264 T C -2.162 172.547 174.700 0.015 0.000 0.981 264 T CA -0.365 61.747 62.100 0.020 0.000 1.174 264 T CB 0.047 68.927 68.868 0.020 0.000 0.929 264 T HN 0.288 nan 8.240 nan 0.000 0.532 265 P HA 0.210 nan 4.420 nan 0.000 0.274 265 P C -0.171 177.133 177.300 0.007 0.000 1.246 265 P CA -0.649 62.456 63.100 0.010 0.000 0.795 265 P CB 0.464 32.169 31.700 0.010 0.000 1.006 266 S N 1.238 116.941 115.700 0.005 0.000 2.549 266 S HA 0.400 4.869 4.470 -0.002 0.000 0.283 266 S C -1.678 172.924 174.600 0.003 0.000 1.320 266 S CA -0.501 57.701 58.200 0.003 0.000 1.058 266 S CB -1.066 62.135 63.200 0.001 0.000 0.882 266 S HN 0.478 nan 8.310 nan 0.000 0.498 267 P HA 0.219 nan 4.420 nan 0.000 0.263 267 P C 0.559 177.860 177.300 0.001 0.000 1.162 267 P CA 1.064 64.165 63.100 0.002 0.000 0.758 267 P CB -0.646 31.055 31.700 0.001 0.000 0.773 268 K N -1.762 118.639 120.400 0.001 0.000 3.407 268 K HA -0.013 4.305 4.320 -0.002 0.000 0.312 268 K C 0.235 176.836 176.600 0.001 0.000 1.302 268 K CA 2.690 58.978 56.287 0.000 0.000 0.931 268 K CB -2.563 29.937 32.500 -0.001 0.000 1.257 268 K HN 1.752 nan 8.250 nan 0.000 0.454 269 E N 0.957 121.159 120.200 0.003 0.000 2.191 269 E HA 0.697 5.046 4.350 -0.002 0.000 0.274 269 E C -2.408 174.196 176.600 0.006 0.000 0.948 269 E CA -1.654 54.748 56.400 0.003 0.000 0.802 269 E CB 1.096 30.798 29.700 0.003 0.000 1.137 269 E HN 0.437 nan 8.360 nan 0.000 0.397 270 P HA 0.231 nan 4.420 nan 0.000 0.275 270 P C -0.494 176.814 177.300 0.013 0.000 1.227 270 P CA -0.358 62.748 63.100 0.010 0.000 0.781 270 P CB 0.733 32.439 31.700 0.011 0.000 0.906 271 R N 1.342 121.852 120.500 0.017 0.000 4.510 271 R HA 0.047 4.386 4.340 -0.002 0.000 0.170 271 R C 1.239 177.551 176.300 0.021 0.000 1.906 271 R CA 0.158 56.270 56.100 0.020 0.000 1.492 271 R CB -0.922 29.394 30.300 0.026 0.000 1.383 271 R HN 0.529 nan 8.270 nan 0.000 0.823 272 T N -0.215 114.347 114.554 0.014 0.000 3.031 272 T HA -0.028 4.321 4.350 -0.002 0.000 0.254 272 T C 1.685 176.390 174.700 0.008 0.000 1.060 272 T CA 0.813 62.920 62.100 0.012 0.000 1.135 272 T CB 0.248 69.119 68.868 0.006 0.000 0.896 272 T HN 0.206 nan 8.240 nan 0.000 0.472 273 K N 1.649 122.052 120.400 0.005 0.000 2.097 273 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 273 K C 2.162 178.766 176.600 0.007 0.000 1.050 273 K CA 1.636 57.924 56.287 0.002 0.000 0.938 273 K CB -0.112 32.389 32.500 0.001 0.000 0.718 273 K HN 0.619 nan 8.250 nan 0.000 0.442 274 E N -0.187 120.022 120.200 0.014 0.000 2.118 274 E HA -0.173 4.176 4.350 -0.002 0.000 0.195 274 E C 1.706 178.319 176.600 0.023 0.000 0.992 274 E CA 1.508 57.919 56.400 0.018 0.000 0.804 274 E CB -0.386 29.329 29.700 0.024 0.000 0.741 274 E HN 0.061 nan 8.360 nan 0.000 0.458 275 V N 1.991 121.920 119.914 0.026 0.000 2.343 275 V HA -0.289 3.830 4.120 -0.002 0.000 0.247 275 V C 2.574 178.687 176.094 0.032 0.000 1.051 275 V CA 2.307 64.627 62.300 0.033 0.000 1.036 275 V CB -0.735 31.109 31.823 0.034 0.000 0.654 275 V HN 0.412 nan 8.190 nan 0.000 0.451 276 E N 0.265 120.473 120.200 0.014 0.000 2.085 276 E HA -0.224 4.124 4.350 -0.002 0.000 0.194 276 E C 2.277 178.888 176.600 0.018 0.000 0.994 276 E CA 1.991 58.392 56.400 0.002 0.000 0.801 276 E CB -0.089 29.598 29.700 -0.022 0.000 0.743 276 E HN 0.510 nan 8.360 nan 0.000 0.453 277 V N -0.102 119.822 119.914 0.016 0.000 2.379 277 V HA -0.103 4.016 4.120 -0.002 0.000 0.245 277 V C 2.319 178.430 176.094 0.028 0.000 1.044 277 V CA 1.846 64.156 62.300 0.018 0.000 1.036 277 V CB -0.734 31.094 31.823 0.009 0.000 0.664 277 V HN 0.362 nan 8.190 nan 0.000 0.453 278 A N 0.072 122.908 122.820 0.027 0.000 1.881 278 A HA -0.387 3.931 4.320 -0.002 0.000 0.219 278 A C 2.195 179.814 177.584 0.057 0.000 1.215 278 A CA 2.869 54.923 52.037 0.028 0.000 0.648 278 A CB -1.046 17.969 19.000 0.026 0.000 0.832 278 A HN 0.747 nan 8.150 nan 0.000 0.455 279 Q N -1.167 118.693 119.800 0.100 0.000 2.061 279 Q HA -0.202 4.137 4.340 -0.002 0.000 0.204 279 Q C 2.071 178.193 176.000 0.203 0.000 0.984 279 Q CA 1.447 57.372 55.803 0.203 0.000 0.846 279 Q CB -0.255 28.678 28.738 0.326 0.000 0.902 279 Q HN 0.662 nan 8.270 nan 0.000 0.421 280 E N 0.580 120.852 120.200 0.121 0.000 2.160 280 E HA -0.168 4.180 4.350 -0.002 0.000 0.195 280 E C 2.006 178.650 176.600 0.073 0.000 0.991 280 E CA 0.868 57.325 56.400 0.095 0.000 0.810 280 E CB -0.169 29.556 29.700 0.042 0.000 0.742 280 E HN 0.460 nan 8.360 nan 0.000 0.466 281 I N 0.800 121.399 120.570 0.050 0.000 2.163 281 I HA -0.275 3.894 4.170 -0.002 0.000 0.240 281 I C 2.519 178.650 176.117 0.023 0.000 1.081 281 I CA 0.886 62.201 61.300 0.025 0.000 1.353 281 I CB -0.313 37.690 38.000 0.005 0.000 1.054 281 I HN 0.052 nan 8.210 nan 0.000 0.407 282 L N 0.130 121.369 121.223 0.026 0.000 2.012 282 L HA -0.276 4.063 4.340 -0.002 0.000 0.210 282 L C 2.714 179.588 176.870 0.008 0.000 1.073 282 L CA 1.569 56.412 54.840 0.004 0.000 0.748 282 L CB -0.681 41.371 42.059 -0.012 0.000 0.891 282 L HN 0.308 nan 8.230 nan 0.000 0.431 283 Q N 0.229 120.065 119.800 0.059 0.000 2.152 283 Q HA -0.231 4.108 4.340 -0.002 0.000 0.206 283 Q C 2.142 178.174 176.000 0.055 0.000 0.985 283 Q CA 2.155 58.007 55.803 0.083 0.000 0.863 283 Q CB -0.158 28.718 28.738 0.229 0.000 0.904 283 Q HN 0.476 nan 8.270 nan 0.000 0.422 284 A N -0.182 122.667 122.820 0.048 0.000 2.015 284 A HA -0.023 4.295 4.320 -0.002 0.000 0.219 284 A C 1.657 179.251 177.584 0.017 0.000 1.163 284 A CA 0.986 53.043 52.037 0.032 0.000 0.646 284 A CB -0.287 18.728 19.000 0.026 0.000 0.806 284 A HN 0.445 nan 8.150 nan 0.000 0.448 285 L N -0.931 120.297 121.223 0.008 0.000 2.653 285 L HA 0.260 4.599 4.340 -0.002 0.000 0.231 285 L C 1.484 178.349 176.870 -0.009 0.000 1.153 285 L CA 0.348 55.186 54.840 -0.004 0.000 0.933 285 L CB -0.201 41.852 42.059 -0.011 0.000 1.175 285 L HN 0.496 nan 8.230 nan 0.000 0.473 286 G N 0.462 109.259 108.800 -0.004 0.000 2.203 286 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.263 286 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.263 286 G C 0.534 175.418 174.900 -0.027 0.000 1.012 286 G CA 0.142 45.235 45.100 -0.011 0.000 0.749 286 G HN 0.233 nan 8.290 nan 0.000 0.512 287 L N -0.564 120.637 121.223 -0.036 0.000 2.640 287 L HA 0.488 4.827 4.340 -0.002 0.000 0.230 287 L C 1.216 178.039 176.870 -0.079 0.000 1.123 287 L CA 0.604 55.416 54.840 -0.045 0.000 0.900 287 L CB -0.099 41.938 42.059 -0.036 0.000 1.146 287 L HN 0.533 nan 8.230 nan 0.000 0.484 288 R N -0.125 120.298 120.500 -0.128 0.000 2.536 288 R HA 0.651 4.990 4.340 -0.002 0.000 0.269 288 R C -1.604 174.477 176.300 -0.365 0.000 1.113 288 R CA -0.251 55.694 56.100 -0.257 0.000 0.948 288 R CB 1.567 31.669 30.300 -0.330 0.000 1.237 288 R HN -0.051 nan 8.270 nan 0.000 0.441 289 A N 3.240 125.844 122.820 -0.359 0.000 2.350 289 A HA 0.624 4.943 4.320 -0.002 0.000 0.324 289 A C -0.794 176.555 177.584 -0.392 0.000 1.118 289 A CA -0.592 51.280 52.037 -0.274 0.000 0.783 289 A CB 0.657 19.607 19.000 -0.085 0.000 1.236 289 A HN 0.687 nan 8.150 nan 0.000 0.457 290 F N 0.865 120.820 119.950 0.009 0.000 2.717 290 F HA 0.502 5.029 4.527 -0.001 0.000 0.297 290 F C 1.202 177.002 175.800 0.000 0.000 1.113 290 F CA 0.816 58.818 58.000 0.002 0.000 1.319 290 F CB 0.537 39.537 39.000 -0.001 0.000 1.097 290 F HN 0.644 nan 8.300 nan 0.000 0.595 291 A N -0.068 122.840 122.820 0.147 0.000 2.488 291 A HA 0.665 4.984 4.320 -0.002 0.000 0.298 291 A C -2.683 174.936 177.584 0.058 0.000 1.044 291 A CA -1.698 50.394 52.037 0.092 0.000 0.693 291 A CB 0.623 19.676 19.000 0.088 0.000 1.272 291 A HN -0.208 nan 8.150 nan 0.000 0.402 292 P HA 0.113 nan 4.420 nan 0.000 0.268 292 P C -0.440 176.898 177.300 0.063 0.000 1.189 292 P CA 0.539 63.671 63.100 0.054 0.000 0.771 292 P CB 0.468 32.240 31.700 0.120 0.000 0.822 293 E N 0.699 120.942 120.200 0.072 0.000 2.331 293 E HA 0.457 4.805 4.350 -0.002 0.000 0.275 293 E C -1.823 174.831 176.600 0.090 0.000 0.895 293 E CA -0.831 55.613 56.400 0.073 0.000 0.753 293 E CB 1.592 31.335 29.700 0.071 0.000 1.216 293 E HN 0.025 nan 8.360 nan 0.000 0.434 294 V N 3.342 123.304 119.914 0.081 0.000 2.378 294 V HA 0.407 4.526 4.120 -0.002 0.000 0.288 294 V C -0.188 175.956 176.094 0.083 0.000 1.016 294 V CA -0.525 61.833 62.300 0.097 0.000 0.840 294 V CB 1.408 33.285 31.823 0.090 0.000 0.994 294 V HN 0.808 nan 8.190 nan 0.000 0.431 295 T N 1.342 115.952 114.554 0.093 0.000 2.823 295 T HA 0.759 5.108 4.350 -0.002 0.000 0.279 295 T C -0.096 174.660 174.700 0.094 0.000 0.998 295 T CA -0.560 61.589 62.100 0.081 0.000 0.994 295 T CB 1.751 70.665 68.868 0.077 0.000 0.960 295 T HN 0.735 nan 8.240 nan 0.000 0.448 296 S N 1.237 116.994 115.700 0.096 0.000 2.607 296 S HA 0.644 5.113 4.470 -0.002 0.000 0.303 296 S C 0.737 175.434 174.600 0.161 0.000 1.086 296 S CA -0.898 57.391 58.200 0.148 0.000 0.995 296 S CB 0.540 63.826 63.200 0.145 0.000 1.084 296 S HN 1.387 nan 8.310 nan 0.000 0.507 297 C N 0.925 120.347 119.300 0.204 0.000 2.649 297 C HA 0.581 5.040 4.460 -0.002 0.000 0.377 297 C C -0.835 174.290 174.990 0.224 0.000 1.321 297 C CA -1.035 58.068 59.018 0.143 0.000 2.368 297 C CB -0.099 27.661 27.740 0.032 0.000 2.597 297 C HN 0.824 nan 8.230 nan 0.000 0.678 298 P HA 0.204 nan 4.420 nan 0.000 0.241 298 P C 0.815 178.239 177.300 0.207 0.000 1.191 298 P CA 1.606 64.793 63.100 0.146 0.000 0.771 298 P CB -0.506 31.240 31.700 0.077 0.000 0.929 299 G N 0.718 109.625 108.800 0.179 0.000 2.797 299 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.686 299 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.686 299 G C 0.236 175.157 174.900 0.036 0.000 1.452 299 G CA -0.418 44.733 45.100 0.085 0.000 0.986 299 G HN 0.548 nan 8.290 nan 0.000 0.595 300 C N 0.476 119.768 119.300 -0.013 0.000 3.774 300 C HA 0.762 5.221 4.460 -0.002 0.000 0.290 300 C C 1.840 176.824 174.990 -0.010 0.000 2.291 300 C CA 0.804 59.818 59.018 -0.007 0.000 1.609 300 C CB -0.239 27.489 27.740 -0.020 0.000 3.321 300 C HN 3.020 nan 8.230 nan 0.000 0.449 301 G N 1.840 110.635 108.800 -0.008 0.000 2.234 301 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.235 301 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.235 301 G C 0.886 175.774 174.900 -0.020 0.000 0.997 301 G CA 0.561 45.658 45.100 -0.005 0.000 0.623 301 G HN 0.546 nan 8.290 nan 0.000 0.514 302 R N 0.872 121.349 120.500 -0.039 0.000 2.285 302 R HA 0.281 4.620 4.340 -0.002 0.000 0.213 302 R C 1.114 177.377 176.300 -0.062 0.000 1.068 302 R CA 1.814 57.882 56.100 -0.054 0.000 1.004 302 R CB -0.157 30.098 30.300 -0.075 0.000 0.873 302 R HN 0.502 nan 8.270 nan 0.000 0.467 303 T N -3.891 110.629 114.554 -0.056 0.000 2.868 303 T HA 0.236 4.585 4.350 -0.002 0.000 0.306 303 T C 0.022 174.733 174.700 0.018 0.000 1.224 303 T CA -0.495 61.583 62.100 -0.036 0.000 1.012 303 T CB 1.795 70.608 68.868 -0.091 0.000 1.221 303 T HN -0.063 nan 8.240 nan 0.000 0.499 304 T N 1.123 115.704 114.554 0.044 0.000 2.975 304 T HA 0.342 4.691 4.350 -0.002 0.000 0.257 304 T C 0.381 175.150 174.700 0.115 0.000 1.003 304 T CA 0.099 62.242 62.100 0.072 0.000 0.932 304 T CB -0.079 68.817 68.868 0.047 0.000 1.087 304 T HN 0.594 nan 8.240 nan 0.000 0.512 305 S N 1.450 117.235 115.700 0.142 0.000 2.579 305 S HA 0.210 4.678 4.470 -0.002 0.000 0.275 305 S C 0.987 175.764 174.600 0.295 0.000 1.345 305 S CA -0.305 58.014 58.200 0.200 0.000 1.031 305 S CB 1.204 64.537 63.200 0.221 0.000 0.892 305 S HN 0.403 nan 8.310 nan 0.000 0.529 306 T N 0.909 115.583 114.554 0.200 0.000 3.092 306 T HA 0.131 4.480 4.350 -0.002 0.000 0.258 306 T C 0.947 175.648 174.700 0.001 0.000 1.031 306 T CA -0.277 61.856 62.100 0.055 0.000 0.925 306 T CB -0.315 68.543 68.868 -0.016 0.000 1.036 306 T HN 0.534 nan 8.240 nan 0.000 0.544 307 F N 2.613 122.599 119.950 0.060 0.000 2.171 307 F HA -0.097 4.429 4.527 -0.002 0.000 0.300 307 F C 1.710 177.533 175.800 0.038 0.000 1.090 307 F CA 1.136 59.161 58.000 0.042 0.000 1.293 307 F CB -0.408 38.634 39.000 0.070 0.000 1.013 307 F HN 0.321 nan 8.300 nan 0.000 0.486 308 F N 0.719 120.747 119.950 0.130 0.000 2.134 308 F HA -0.176 4.350 4.527 -0.002 0.000 0.299 308 F C 2.151 177.911 175.800 -0.067 0.000 1.097 308 F CA 1.622 59.640 58.000 0.031 0.000 1.264 308 F CB -1.500 37.532 39.000 0.053 0.000 1.001 308 F HN 0.047 nan 8.300 nan 0.000 0.479 309 Q N 0.169 119.248 119.800 -1.201 0.000 2.084 309 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 309 Q C 2.174 177.915 176.000 -0.432 0.000 0.978 309 Q CA 1.949 57.228 55.803 -0.872 0.000 0.844 309 Q CB -0.298 27.943 28.738 -0.828 0.000 0.898 309 Q HN 0.567 nan 8.270 nan 0.000 0.426 310 E N 0.421 120.383 120.200 -0.396 0.000 2.158 310 E HA -0.112 4.237 4.350 -0.002 0.000 0.191 310 E C 1.668 178.070 176.600 -0.331 0.000 0.982 310 E CA 0.227 56.436 56.400 -0.318 0.000 0.823 310 E CB 0.021 29.542 29.700 -0.299 0.000 0.766 310 E HN 0.183 nan 8.360 nan 0.000 0.468 311 L N -0.120 120.841 121.223 -0.437 0.000 2.083 311 L HA -0.130 4.209 4.340 -0.002 0.000 0.209 311 L C 2.042 178.847 176.870 -0.108 0.000 1.083 311 L CA 1.874 56.538 54.840 -0.294 0.000 0.752 311 L CB -0.323 41.573 42.059 -0.271 0.000 0.899 311 L HN 0.188 nan 8.230 nan 0.000 0.433 312 A N -1.216 121.535 122.820 -0.115 0.000 1.898 312 A HA -0.195 4.124 4.320 -0.002 0.000 0.214 312 A C 2.275 179.837 177.584 -0.038 0.000 1.183 312 A CA 1.366 53.383 52.037 -0.033 0.000 0.622 312 A CB -0.571 18.400 19.000 -0.048 0.000 0.824 312 A HN 0.530 nan 8.150 nan 0.000 0.444 313 E N -0.462 119.683 120.200 -0.090 0.000 2.110 313 E HA -0.258 4.091 4.350 -0.002 0.000 0.193 313 E C 1.917 178.483 176.600 -0.057 0.000 0.988 313 E CA 1.457 57.812 56.400 -0.076 0.000 0.804 313 E CB -0.023 29.615 29.700 -0.103 0.000 0.745 313 E HN 0.642 nan 8.360 nan 0.000 0.458 314 E N -0.391 119.771 120.200 -0.064 0.000 2.107 314 E HA -0.097 4.252 4.350 -0.002 0.000 0.191 314 E C 1.836 178.433 176.600 -0.004 0.000 0.982 314 E CA 0.810 57.184 56.400 -0.043 0.000 0.809 314 E CB 0.093 29.758 29.700 -0.058 0.000 0.756 314 E HN 0.099 nan 8.360 nan 0.000 0.459 315 V N -0.018 119.917 119.914 0.034 0.000 2.488 315 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 315 V C 2.338 178.448 176.094 0.027 0.000 1.046 315 V CA 1.599 63.942 62.300 0.071 0.000 1.053 315 V CB -0.370 31.570 31.823 0.195 0.000 0.679 315 V HN 0.343 nan 8.190 nan 0.000 0.458 316 S N -0.004 115.705 115.700 0.016 0.000 2.382 316 S HA -0.241 4.227 4.470 -0.002 0.000 0.228 316 S C 2.167 176.746 174.600 -0.035 0.000 1.027 316 S CA 1.628 59.826 58.200 -0.003 0.000 0.991 316 S CB -0.354 62.843 63.200 -0.004 0.000 0.823 316 S HN 0.544 nan 8.310 nan 0.000 0.469 317 R N -0.115 120.361 120.500 -0.041 0.000 2.316 317 R HA 0.057 4.396 4.340 -0.002 0.000 0.202 317 R C 2.168 178.420 176.300 -0.079 0.000 1.029 317 R CA 0.829 56.896 56.100 -0.055 0.000 1.018 317 R CB -0.006 30.265 30.300 -0.048 0.000 0.888 317 R HN 0.279 nan 8.270 nan 0.000 0.471 318 R N -0.465 119.981 120.500 -0.090 0.000 2.142 318 R HA 0.079 4.418 4.340 -0.002 0.000 0.204 318 R C 1.749 177.897 176.300 -0.253 0.000 1.059 318 R CA 0.598 56.618 56.100 -0.133 0.000 1.055 318 R CB -0.549 29.699 30.300 -0.087 0.000 0.976 318 R HN 0.098 nan 8.270 nan 0.000 0.483 319 L N 1.231 122.308 121.223 -0.243 0.000 2.042 319 L HA -0.052 4.286 4.340 -0.002 0.000 0.210 319 L C 2.056 178.696 176.870 -0.382 0.000 1.076 319 L CA 1.850 56.447 54.840 -0.406 0.000 0.749 319 L CB -0.607 41.367 42.059 -0.142 0.000 0.893 319 L HN 0.104 nan 8.230 nan 0.000 0.432 320 K N -0.141 120.134 120.400 -0.208 0.000 2.057 320 K HA -0.195 4.124 4.320 -0.002 0.000 0.207 320 K C 1.956 178.445 176.600 -0.183 0.000 1.049 320 K CA 1.599 57.793 56.287 -0.156 0.000 0.931 320 K CB -0.141 32.304 32.500 -0.092 0.000 0.714 320 K HN 0.591 nan 8.250 nan 0.000 0.440 321 E N -0.206 119.877 120.200 -0.195 0.000 2.358 321 E HA -0.129 4.220 4.350 -0.002 0.000 0.195 321 E C 1.455 177.896 176.600 -0.265 0.000 1.010 321 E CA 0.628 56.918 56.400 -0.183 0.000 0.856 321 E CB 0.072 29.692 29.700 -0.133 0.000 0.795 321 E HN 0.156 nan 8.360 nan 0.000 0.504 322 R N -0.011 120.213 120.500 -0.460 0.000 2.312 322 R HA 0.128 4.467 4.340 -0.002 0.000 0.205 322 R C 1.817 177.679 176.300 -0.730 0.000 0.904 322 R CA -0.131 55.544 56.100 -0.709 0.000 1.052 322 R CB 0.033 29.632 30.300 -1.169 0.000 1.014 322 R HN 0.144 nan 8.270 nan 0.000 0.503 323 L N 1.733 122.688 121.223 -0.446 0.000 2.046 323 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 323 L C -1.018 175.831 176.870 -0.035 0.000 1.077 323 L CA 1.964 56.697 54.840 -0.177 0.000 0.747 323 L CB -0.709 41.290 42.059 -0.100 0.000 0.896 323 L HN -0.001 nan 8.230 nan 0.000 0.432 324 P HA -0.219 nan 4.420 nan 0.000 0.214 324 P C 1.463 178.777 177.300 0.023 0.000 1.163 324 P CA 1.541 64.632 63.100 -0.016 0.000 0.883 324 P CB 0.043 31.721 31.700 -0.036 0.000 0.788 325 E N -1.598 118.614 120.200 0.021 0.000 2.077 325 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 325 E C 1.672 178.397 176.600 0.209 0.000 0.989 325 E CA 0.979 57.428 56.400 0.081 0.000 0.800 325 E CB -0.413 29.339 29.700 0.087 0.000 0.746 325 E HN 0.116 nan 8.360 nan 0.000 0.452 326 W N 1.237 122.543 121.300 0.010 0.000 2.358 326 W HA -0.074 4.585 4.660 -0.002 0.000 0.303 326 W C 2.363 178.899 176.519 0.028 0.000 1.208 326 W CA 0.842 58.236 57.345 0.083 0.000 1.274 326 W CB -0.683 28.840 29.460 0.105 0.000 1.138 326 W HN 0.129 nan 8.180 nan 0.000 0.515 327 R N -0.157 120.478 120.500 0.224 0.000 2.081 327 R HA -0.089 4.250 4.340 -0.002 0.000 0.235 327 R C 2.337 178.671 176.300 0.058 0.000 1.131 327 R CA 1.630 57.799 56.100 0.115 0.000 0.960 327 R CB -0.976 29.372 30.300 0.080 0.000 0.856 327 R HN 0.095 nan 8.270 nan 0.000 0.436 328 A N 1.074 123.912 122.820 0.030 0.000 1.902 328 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 328 A C 2.036 179.574 177.584 -0.077 0.000 1.181 328 A CA 1.269 53.296 52.037 -0.016 0.000 0.623 328 A CB -0.188 18.800 19.000 -0.020 0.000 0.818 328 A HN 0.199 nan 8.150 nan 0.000 0.443 329 R N -2.835 117.546 120.500 -0.199 0.000 2.237 329 R HA 0.138 4.477 4.340 -0.002 0.000 0.195 329 R C -0.689 175.364 176.300 -0.411 0.000 0.956 329 R CA 0.253 56.093 56.100 -0.433 0.000 1.029 329 R CB 0.329 30.133 30.300 -0.827 0.000 0.972 329 R HN 0.504 nan 8.270 nan 0.000 0.493 330 Y N 1.280 121.591 120.300 0.019 0.000 2.787 330 Y HA 0.320 4.869 4.550 -0.002 0.000 0.352 330 Y C -2.346 173.560 175.900 0.010 0.000 1.027 330 Y CA -4.171 53.928 58.100 -0.002 0.000 1.219 330 Y CB 0.545 38.942 38.460 -0.104 0.000 1.110 330 Y HN -0.107 nan 8.280 nan 0.000 0.614 331 P HA 0.146 nan 4.420 nan 0.000 0.264 331 P C 1.007 178.410 177.300 0.171 0.000 1.193 331 P CA 1.212 64.394 63.100 0.137 0.000 0.763 331 P CB 1.191 32.966 31.700 0.125 0.000 0.810 332 G N 1.883 110.737 108.800 0.091 0.000 2.175 332 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.244 332 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.244 332 G C 0.819 175.589 174.900 -0.217 0.000 0.982 332 G CA 0.070 45.229 45.100 0.098 0.000 0.641 332 G HN 0.490 nan 8.290 nan 0.000 0.527 333 V N 2.118 121.730 119.914 -0.503 0.000 2.490 333 V HA -0.132 3.987 4.120 -0.002 0.000 0.250 333 V C 2.829 178.605 176.094 -0.531 0.000 1.061 333 V CA 2.896 64.570 62.300 -1.044 0.000 1.064 333 V CB -0.137 31.334 31.823 -0.587 0.000 0.670 333 V HN 0.717 nan 8.190 nan 0.000 0.461 334 E N -0.459 119.609 120.200 -0.220 0.000 2.339 334 E HA -0.273 4.076 4.350 -0.002 0.000 0.201 334 E C 1.452 177.992 176.600 -0.100 0.000 1.015 334 E CA 1.553 57.898 56.400 -0.092 0.000 0.841 334 E CB -0.426 29.254 29.700 -0.033 0.000 0.754 334 E HN 0.663 nan 8.360 nan 0.000 0.508 335 E N 0.590 120.703 120.200 -0.144 0.000 2.479 335 E HA 0.086 4.435 4.350 -0.002 0.000 0.193 335 E C 0.524 177.089 176.600 -0.058 0.000 1.049 335 E CA -0.341 56.037 56.400 -0.037 0.000 0.870 335 E CB -0.030 29.713 29.700 0.072 0.000 0.944 335 E HN 0.211 nan 8.360 nan 0.000 0.492 336 L N 1.881 122.972 121.223 -0.220 0.000 2.455 336 L HA 0.066 4.404 4.340 -0.002 0.000 0.272 336 L C -0.364 176.502 176.870 -0.007 0.000 1.174 336 L CA 0.454 55.121 54.840 -0.289 0.000 0.869 336 L CB 0.363 42.286 42.059 -0.226 0.000 1.130 336 L HN -0.334 nan 8.230 nan 0.000 0.474 337 K N 3.569 124.082 120.400 0.188 0.000 2.376 337 K HA 0.648 4.967 4.320 -0.002 0.000 0.257 337 K C -1.484 175.246 176.600 0.217 0.000 0.939 337 K CA -0.386 56.050 56.287 0.250 0.000 0.809 337 K CB 1.933 34.621 32.500 0.313 0.000 1.121 337 K HN 0.414 nan 8.250 nan 0.000 0.425 338 V N 2.475 122.489 119.914 0.166 0.000 2.448 338 V HA 0.743 4.862 4.120 -0.002 0.000 0.295 338 V C -0.468 175.734 176.094 0.180 0.000 1.025 338 V CA -1.109 61.301 62.300 0.183 0.000 0.859 338 V CB 1.632 33.577 31.823 0.203 0.000 0.988 338 V HN 0.857 nan 8.190 nan 0.000 0.431 339 A N 4.413 127.339 122.820 0.176 0.000 2.312 339 A HA 0.910 5.229 4.320 -0.002 0.000 0.326 339 A C -0.807 176.840 177.584 0.105 0.000 1.172 339 A CA -0.559 51.554 52.037 0.126 0.000 0.821 339 A CB 1.519 20.565 19.000 0.077 0.000 1.166 339 A HN 0.776 nan 8.150 nan 0.000 0.493 340 V N 3.819 123.787 119.914 0.090 0.000 2.524 340 V HA 0.491 4.610 4.120 -0.002 0.000 0.297 340 V C -0.783 175.407 176.094 0.158 0.000 1.035 340 V CA -0.416 61.925 62.300 0.068 0.000 0.867 340 V CB 1.405 33.281 31.823 0.089 0.000 1.004 340 V HN 0.912 nan 8.190 nan 0.000 0.426 341 M N 2.615 122.267 119.600 0.088 0.000 2.464 341 M HA 0.474 4.953 4.480 -0.002 0.000 0.308 341 M C 1.039 177.207 176.300 -0.220 0.000 1.127 341 M CA -0.334 54.951 55.300 -0.025 0.000 0.913 341 M CB 1.882 34.440 32.600 -0.071 0.000 1.689 341 M HN 0.643 nan 8.290 nan 0.000 0.445 342 G N 1.066 109.428 108.800 -0.729 0.000 2.920 342 G HA2 0.275 4.234 3.960 -0.002 0.000 0.208 342 G HA3 0.275 4.234 3.960 -0.002 0.000 0.208 342 G C 0.344 174.939 174.900 -0.508 0.000 1.159 342 G CA 0.246 44.631 45.100 -1.190 0.000 0.784 342 G HN 0.863 nan 8.290 nan 0.000 0.535 343 C N -3.287 115.835 119.300 -0.296 0.000 3.306 343 C HA 0.621 5.080 4.460 -0.002 0.000 0.335 343 C C 0.985 175.908 174.990 -0.112 0.000 1.382 343 C CA -0.502 58.414 59.018 -0.170 0.000 1.254 343 C CB 1.260 28.908 27.740 -0.154 0.000 1.555 343 C HN -0.066 nan 8.230 nan 0.000 0.463 344 V N 1.221 121.091 119.914 -0.073 0.000 2.922 344 V HA -0.008 4.110 4.120 -0.002 0.000 0.242 344 V C 2.353 178.424 176.094 -0.038 0.000 1.094 344 V CA 1.749 64.025 62.300 -0.040 0.000 1.106 344 V CB 0.108 31.921 31.823 -0.016 0.000 0.799 344 V HN 0.977 nan 8.190 nan 0.000 0.474 345 V N 0.121 120.008 119.914 -0.044 0.000 2.287 345 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 345 V C 1.590 177.648 176.094 -0.061 0.000 1.053 345 V CA 2.741 65.015 62.300 -0.043 0.000 1.027 345 V CB -1.168 30.631 31.823 -0.040 0.000 0.646 345 V HN 0.654 nan 8.190 nan 0.000 0.447 346 N N 0.549 119.204 118.700 -0.075 0.000 2.322 346 N HA 0.175 4.914 4.740 -0.002 0.000 0.181 346 N C 1.848 177.292 175.510 -0.108 0.000 1.088 346 N CA 0.561 53.560 53.050 -0.086 0.000 0.885 346 N CB 0.175 38.616 38.487 -0.077 0.000 1.013 346 N HN 0.540 nan 8.380 nan 0.000 0.472 347 G N 2.863 111.592 108.800 -0.117 0.000 2.484 347 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.215 347 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.215 347 G C -0.810 173.988 174.900 -0.170 0.000 1.219 347 G CA 0.780 45.803 45.100 -0.128 0.000 0.791 347 G HN 0.163 nan 8.290 nan 0.000 0.550 348 P HA -0.148 nan 4.420 nan 0.000 0.217 348 P C 2.122 179.201 177.300 -0.368 0.000 1.158 348 P CA 2.071 64.882 63.100 -0.480 0.000 0.887 348 P CB -0.513 30.752 31.700 -0.724 0.000 0.792 349 G N -0.574 108.074 108.800 -0.253 0.000 2.448 349 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.219 349 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.219 349 G C 1.202 176.014 174.900 -0.147 0.000 1.127 349 G CA 0.574 45.562 45.100 -0.186 0.000 0.766 349 G HN 0.341 nan 8.290 nan 0.000 0.552 350 E N -0.165 119.961 120.200 -0.125 0.000 2.463 350 E HA 0.118 4.466 4.350 -0.002 0.000 0.193 350 E C 1.254 177.817 176.600 -0.062 0.000 1.041 350 E CA 0.324 56.679 56.400 -0.074 0.000 0.879 350 E CB 0.419 30.084 29.700 -0.057 0.000 0.997 350 E HN 0.506 nan 8.360 nan 0.000 0.478 351 S N -0.969 114.663 115.700 -0.114 0.000 3.009 351 S HA 0.192 4.661 4.470 -0.002 0.000 0.254 351 S C 0.984 175.494 174.600 -0.150 0.000 1.004 351 S CA -0.603 57.546 58.200 -0.085 0.000 1.119 351 S CB 0.224 63.381 63.200 -0.072 0.000 1.075 351 S HN 0.004 nan 8.310 nan 0.000 0.618 352 K N 1.304 121.546 120.400 -0.264 0.000 2.304 352 K HA -0.159 4.160 4.320 -0.002 0.000 0.204 352 K C 0.880 177.195 176.600 -0.475 0.000 1.044 352 K CA 1.593 57.630 56.287 -0.417 0.000 0.932 352 K CB -0.325 31.841 32.500 -0.557 0.000 0.735 352 K HN 0.639 nan 8.250 nan 0.000 0.468 353 H N -1.177 117.862 119.070 -0.051 0.000 2.652 353 H HA 0.259 4.814 4.556 -0.002 0.000 0.274 353 H C 0.397 175.684 175.328 -0.069 0.000 1.021 353 H CA -0.086 55.925 56.048 -0.061 0.000 1.187 353 H CB 0.273 30.007 29.762 -0.046 0.000 1.505 353 H HN 0.077 nan 8.280 nan 0.000 0.530 354 A N 1.457 124.302 122.820 0.041 0.000 2.498 354 A HA -0.009 4.310 4.320 -0.002 0.000 0.239 354 A C 1.021 178.609 177.584 0.007 0.000 1.068 354 A CA -0.123 51.955 52.037 0.068 0.000 0.766 354 A CB 0.216 19.261 19.000 0.075 0.000 1.003 354 A HN 0.463 nan 8.150 nan 0.000 0.497 355 H N 0.915 119.994 119.070 0.014 0.000 2.389 355 H HA 0.066 4.621 4.556 -0.002 0.000 0.299 355 H C 0.243 175.327 175.328 -0.407 0.000 1.081 355 H CA 1.842 57.847 56.048 -0.072 0.000 1.345 355 H CB 0.224 30.020 29.762 0.058 0.000 1.393 355 H HN 0.592 nan 8.280 nan 0.000 0.520 356 I N -0.302 120.167 120.570 -0.169 0.000 2.775 356 I HA 0.480 4.649 4.170 -0.002 0.000 0.295 356 I C -0.999 175.196 176.117 0.130 0.000 1.287 356 I CA -0.584 60.631 61.300 -0.143 0.000 1.029 356 I CB 2.354 40.141 38.000 -0.354 0.000 1.282 356 I HN 0.087 nan 8.210 nan 0.000 0.426 357 G N 6.412 115.342 108.800 0.217 0.000 2.690 357 G HA2 0.707 4.665 3.960 -0.002 0.000 0.293 357 G HA3 0.707 4.665 3.960 -0.002 0.000 0.293 357 G C -2.235 172.738 174.900 0.122 0.000 1.399 357 G CA -0.579 44.634 45.100 0.188 0.000 0.890 357 G HN 0.730 nan 8.290 nan 0.000 0.485 358 I N -0.204 120.294 120.570 -0.121 0.000 2.769 358 I HA 0.732 4.901 4.170 -0.002 0.000 0.298 358 I C -0.861 175.182 176.117 -0.123 0.000 1.128 358 I CA -0.633 60.521 61.300 -0.244 0.000 1.031 358 I CB 2.307 39.823 38.000 -0.807 0.000 1.235 358 I HN 0.403 nan 8.210 nan 0.000 0.423 359 S N 6.921 122.592 115.700 -0.048 0.000 2.519 359 S HA 0.601 5.070 4.470 -0.002 0.000 0.309 359 S C -0.668 173.919 174.600 -0.022 0.000 1.100 359 S CA -0.530 57.649 58.200 -0.035 0.000 1.059 359 S CB 1.411 64.597 63.200 -0.023 0.000 1.008 359 S HN 0.445 nan 8.310 nan 0.000 0.478 360 L N 4.259 125.476 121.223 -0.010 0.000 2.350 360 L HA 0.409 4.748 4.340 -0.002 0.000 0.275 360 L C -2.261 174.597 176.870 -0.020 0.000 1.099 360 L CA -2.205 52.653 54.840 0.030 0.000 0.808 360 L CB 0.475 42.641 42.059 0.179 0.000 1.149 360 L HN 0.327 nan 8.230 nan 0.000 0.442 361 P HA 0.014 nan 4.420 nan 0.000 0.264 361 P C 0.020 177.297 177.300 -0.039 0.000 1.193 361 P CA 0.085 63.164 63.100 -0.035 0.000 0.763 361 P CB 0.582 32.258 31.700 -0.039 0.000 0.810 362 G N 2.166 110.933 108.800 -0.055 0.000 2.510 362 G HA2 0.357 4.316 3.960 -0.002 0.000 0.280 362 G HA3 0.357 4.316 3.960 -0.002 0.000 0.280 362 G C 1.216 176.097 174.900 -0.032 0.000 1.386 362 G CA -0.003 45.063 45.100 -0.057 0.000 1.047 362 G HN 0.438 nan 8.290 nan 0.000 0.527 363 A N -0.985 121.819 122.820 -0.027 0.000 1.909 363 A HA -0.029 4.290 4.320 -0.002 0.000 0.221 363 A C 2.125 179.700 177.584 -0.015 0.000 1.223 363 A CA 2.744 54.772 52.037 -0.014 0.000 0.658 363 A CB -0.916 18.077 19.000 -0.013 0.000 0.831 363 A HN 1.557 nan 8.150 nan 0.000 0.462 364 G N -1.041 107.748 108.800 -0.019 0.000 3.863 364 G HA2 0.433 4.392 3.960 -0.002 0.000 0.290 364 G HA3 0.433 4.392 3.960 -0.002 0.000 0.290 364 G C -0.091 174.797 174.900 -0.019 0.000 1.018 364 G CA -0.216 44.874 45.100 -0.017 0.000 0.824 364 G HN 0.550 nan 8.290 nan 0.000 0.507 365 E N 1.297 121.483 120.200 -0.023 0.000 2.277 365 E HA 0.262 4.611 4.350 -0.002 0.000 0.274 365 E C 0.012 176.598 176.600 -0.025 0.000 1.022 365 E CA -0.523 55.862 56.400 -0.024 0.000 0.853 365 E CB 1.345 31.027 29.700 -0.029 0.000 1.086 365 E HN 0.553 nan 8.360 nan 0.000 0.397 366 E N 2.647 122.834 120.200 -0.022 0.000 2.398 366 E HA 0.065 4.414 4.350 -0.002 0.000 0.263 366 E C -2.026 174.556 176.600 -0.029 0.000 1.046 366 E CA -1.787 54.599 56.400 -0.023 0.000 0.908 366 E CB 0.267 29.956 29.700 -0.018 0.000 0.963 366 E HN 0.094 nan 8.360 nan 0.000 0.431 367 P HA -0.081 nan 4.420 nan 0.000 0.261 367 P C -1.200 176.075 177.300 -0.041 0.000 1.463 367 P CA 0.927 63.998 63.100 -0.048 0.000 0.834 367 P CB -0.297 31.374 31.700 -0.047 0.000 1.715 368 K N 0.650 121.031 120.400 -0.032 0.000 2.482 368 K HA 0.686 5.005 4.320 -0.002 0.000 0.251 368 K C -0.836 175.755 176.600 -0.014 0.000 0.936 368 K CA -0.849 55.425 56.287 -0.021 0.000 0.791 368 K CB 2.661 35.153 32.500 -0.013 0.000 1.213 368 K HN -0.112 nan 8.250 nan 0.000 0.428 369 A N 4.301 127.116 122.820 -0.008 0.000 2.293 369 A HA 0.468 4.787 4.320 -0.002 0.000 0.312 369 A C -2.518 175.072 177.584 0.010 0.000 1.309 369 A CA -1.719 50.318 52.037 -0.001 0.000 0.839 369 A CB 0.289 19.284 19.000 -0.008 0.000 1.155 369 A HN 0.319 nan 8.150 nan 0.000 0.501 370 P HA 0.281 nan 4.420 nan 0.000 0.276 370 P C -0.505 176.834 177.300 0.066 0.000 1.230 370 P CA 0.014 63.136 63.100 0.036 0.000 0.776 370 P CB 1.340 33.128 31.700 0.148 0.000 0.888 371 V N 4.934 124.837 119.914 -0.018 0.000 2.384 371 V HA 0.277 4.396 4.120 -0.002 0.000 0.287 371 V C -0.446 175.625 176.094 -0.038 0.000 1.020 371 V CA -0.460 61.880 62.300 0.067 0.000 0.850 371 V CB 0.561 32.461 31.823 0.129 0.000 0.987 371 V HN 0.383 nan 8.190 nan 0.000 0.436 372 Y N 2.601 122.925 120.300 0.039 0.000 2.342 372 Y HA 0.728 5.277 4.550 -0.002 0.000 0.334 372 Y C 0.427 176.335 175.900 0.015 0.000 1.067 372 Y CA -0.669 57.444 58.100 0.020 0.000 1.128 372 Y CB 1.976 40.432 38.460 -0.008 0.000 1.200 372 Y HN 0.673 nan 8.280 nan 0.000 0.464 373 A N 3.099 125.992 122.820 0.122 0.000 2.375 373 A HA 0.532 4.851 4.320 -0.002 0.000 0.291 373 A C 0.109 177.770 177.584 0.128 0.000 1.160 373 A CA -0.626 51.447 52.037 0.062 0.000 0.747 373 A CB 0.366 19.426 19.000 0.100 0.000 1.170 373 A HN 0.914 nan 8.150 nan 0.000 0.458 374 D N 1.620 122.081 120.400 0.102 0.000 4.515 374 D HA -0.304 4.335 4.640 -0.002 0.000 0.300 374 D C 1.063 177.433 176.300 0.116 0.000 0.559 374 D CA 2.631 56.681 54.000 0.083 0.000 1.531 374 D CB -1.456 39.395 40.800 0.085 0.000 0.894 374 D HN 1.076 nan 8.370 nan 0.000 0.374 375 G N 0.848 109.717 108.800 0.116 0.000 2.510 375 G HA2 0.420 4.379 3.960 -0.002 0.000 0.280 375 G HA3 0.420 4.379 3.960 -0.002 0.000 0.280 375 G C -0.237 174.705 174.900 0.070 0.000 1.386 375 G CA 0.188 45.365 45.100 0.130 0.000 1.047 375 G HN 0.490 nan 8.290 nan 0.000 0.527 376 K N -0.818 119.515 120.400 -0.111 0.000 2.227 376 K HA 0.404 4.723 4.320 -0.002 0.000 0.280 376 K C 0.257 176.687 176.600 -0.282 0.000 1.041 376 K CA -0.491 55.480 56.287 -0.526 0.000 0.905 376 K CB 1.453 33.542 32.500 -0.685 0.000 1.068 376 K HN 0.234 nan 8.250 nan 0.000 0.470 377 L N 4.691 125.758 121.223 -0.259 0.000 2.379 377 L HA 0.428 4.767 4.340 -0.002 0.000 0.190 377 L C 0.046 176.871 176.870 -0.074 0.000 1.111 377 L CA 1.104 55.887 54.840 -0.095 0.000 0.820 377 L CB -0.227 41.823 42.059 -0.014 0.000 1.046 377 L HN 0.869 nan 8.230 nan 0.000 0.485 378 L N -4.862 116.318 121.223 -0.072 0.000 2.656 378 L HA 0.586 4.925 4.340 -0.002 0.000 0.252 378 L C -1.161 175.676 176.870 -0.055 0.000 1.129 378 L CA -0.828 53.981 54.840 -0.053 0.000 0.962 378 L CB 1.552 43.605 42.059 -0.009 0.000 1.565 378 L HN -0.203 nan 8.230 nan 0.000 0.389 379 T N 1.342 115.878 114.554 -0.030 0.000 2.807 379 T HA 0.629 4.978 4.350 -0.002 0.000 0.279 379 T C -0.264 174.440 174.700 0.007 0.000 0.993 379 T CA -0.164 61.926 62.100 -0.017 0.000 0.970 379 T CB 1.443 70.299 68.868 -0.020 0.000 0.950 379 T HN 0.392 nan 8.240 nan 0.000 0.441 380 I N 3.776 124.357 120.570 0.018 0.000 2.325 380 I HA 0.246 4.415 4.170 -0.002 0.000 0.291 380 I C -0.013 176.111 176.117 0.012 0.000 1.019 380 I CA -0.677 60.641 61.300 0.030 0.000 1.302 380 I CB 0.697 38.733 38.000 0.059 0.000 1.401 380 I HN 0.392 nan 8.210 nan 0.000 0.485 381 L N 6.358 127.588 121.223 0.010 0.000 2.367 381 L HA 0.223 4.562 4.340 -0.002 0.000 0.275 381 L C 0.571 177.436 176.870 -0.007 0.000 1.129 381 L CA -0.753 54.086 54.840 -0.002 0.000 0.839 381 L CB -0.203 41.857 42.059 0.001 0.000 1.133 381 L HN 0.409 nan 8.230 nan 0.000 0.453 382 K N 2.994 123.377 120.400 -0.028 0.000 2.323 382 K HA -0.005 4.314 4.320 -0.002 0.000 0.262 382 K C 0.417 176.997 176.600 -0.032 0.000 1.238 382 K CA 0.343 56.597 56.287 -0.054 0.000 1.249 382 K CB -0.385 32.067 32.500 -0.081 0.000 0.805 382 K HN 0.735 nan 8.250 nan 0.000 0.489 383 G N 2.673 111.467 108.800 -0.010 0.000 2.572 383 G HA2 0.105 4.064 3.960 -0.002 0.000 0.261 383 G HA3 0.105 4.064 3.960 -0.002 0.000 0.261 383 G C 0.620 175.534 174.900 0.023 0.000 1.197 383 G CA -0.208 44.906 45.100 0.024 0.000 0.870 383 G HN 0.779 nan 8.290 nan 0.000 0.548 384 E N -0.225 119.997 120.200 0.037 0.000 2.033 384 E HA 0.040 4.389 4.350 -0.002 0.000 0.189 384 E C 1.692 178.343 176.600 0.085 0.000 0.979 384 E CA 0.771 57.202 56.400 0.051 0.000 0.802 384 E CB -0.162 29.562 29.700 0.041 0.000 0.763 384 E HN 0.462 nan 8.360 nan 0.000 0.449 385 G N 1.388 110.237 108.800 0.081 0.000 3.814 385 G HA2 0.170 4.129 3.960 -0.002 0.000 0.293 385 G HA3 0.170 4.129 3.960 -0.002 0.000 0.293 385 G C 0.966 175.939 174.900 0.122 0.000 1.243 385 G CA -0.252 44.907 45.100 0.098 0.000 1.053 385 G HN 0.364 nan 8.290 nan 0.000 0.562 386 I N 0.120 120.773 120.570 0.138 0.000 2.248 386 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 386 I C 2.625 178.873 176.117 0.218 0.000 1.107 386 I CA 1.780 63.175 61.300 0.159 0.000 1.373 386 I CB 0.238 38.321 38.000 0.138 0.000 1.055 386 I HN 0.241 nan 8.210 nan 0.000 0.418 387 A N 0.570 123.530 122.820 0.233 0.000 1.858 387 A HA -0.203 4.115 4.320 -0.002 0.000 0.216 387 A C 2.199 179.910 177.584 0.213 0.000 1.190 387 A CA 1.789 53.962 52.037 0.228 0.000 0.617 387 A CB -0.744 18.348 19.000 0.153 0.000 0.827 387 A HN 0.504 nan 8.150 nan 0.000 0.443 388 E N 0.014 120.304 120.200 0.149 0.000 2.118 388 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 388 E C 1.894 178.565 176.600 0.117 0.000 0.992 388 E CA 1.378 57.845 56.400 0.112 0.000 0.804 388 E CB -0.392 29.358 29.700 0.084 0.000 0.741 388 E HN 0.771 nan 8.360 nan 0.000 0.458 389 E N -0.413 119.871 120.200 0.140 0.000 2.085 389 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 389 E C 1.800 178.512 176.600 0.188 0.000 0.994 389 E CA 1.074 57.559 56.400 0.141 0.000 0.801 389 E CB -0.212 29.568 29.700 0.133 0.000 0.743 389 E HN 0.192 nan 8.360 nan 0.000 0.453 390 F N 0.551 120.547 119.950 0.077 0.000 2.234 390 F HA -0.067 4.459 4.527 -0.002 0.000 0.296 390 F C 1.812 177.664 175.800 0.088 0.000 1.089 390 F CA 0.522 58.570 58.000 0.079 0.000 1.343 390 F CB -0.068 38.984 39.000 0.086 0.000 1.040 390 F HN -0.013 nan 8.300 nan 0.000 0.498 391 L N 0.776 121.983 121.223 -0.026 0.000 2.131 391 L HA -0.126 4.213 4.340 -0.002 0.000 0.210 391 L C 2.534 179.372 176.870 -0.052 0.000 1.092 391 L CA 1.628 56.407 54.840 -0.102 0.000 0.759 391 L CB -1.144 40.930 42.059 0.025 0.000 0.903 391 L HN 0.165 nan 8.230 nan 0.000 0.435 392 R N -1.229 119.272 120.500 0.003 0.000 2.062 392 R HA -0.032 4.307 4.340 -0.002 0.000 0.226 392 R C 2.330 178.640 176.300 0.016 0.000 1.125 392 R CA 0.806 56.926 56.100 0.033 0.000 0.966 392 R CB -0.228 30.103 30.300 0.052 0.000 0.861 392 R HN 0.257 nan 8.270 nan 0.000 0.433 393 L N 0.113 121.337 121.223 0.002 0.000 2.064 393 L HA -0.277 4.062 4.340 -0.002 0.000 0.216 393 L C 2.237 179.084 176.870 -0.037 0.000 1.077 393 L CA 1.429 56.270 54.840 0.003 0.000 0.766 393 L CB -0.520 41.563 42.059 0.040 0.000 0.890 393 L HN 0.134 nan 8.230 nan 0.000 0.435 394 V N -0.565 119.238 119.914 -0.185 0.000 2.427 394 V HA -0.257 3.862 4.120 -0.002 0.000 0.248 394 V C 2.436 178.543 176.094 0.023 0.000 1.051 394 V CA 1.888 64.099 62.300 -0.148 0.000 1.048 394 V CB -0.406 31.235 31.823 -0.302 0.000 0.666 394 V HN 0.433 nan 8.190 nan 0.000 0.456 395 E N 0.631 120.870 120.200 0.064 0.000 2.077 395 E HA -0.221 4.128 4.350 -0.002 0.000 0.193 395 E C 1.807 178.400 176.600 -0.013 0.000 0.989 395 E CA 1.583 58.047 56.400 0.106 0.000 0.800 395 E CB -0.263 29.550 29.700 0.188 0.000 0.746 395 E HN 0.560 nan 8.360 nan 0.000 0.452 396 D N -0.826 119.580 120.400 0.011 0.000 2.178 396 D HA -0.165 4.474 4.640 -0.002 0.000 0.202 396 D C 1.595 177.863 176.300 -0.052 0.000 0.974 396 D CA 0.886 54.876 54.000 -0.016 0.000 0.841 396 D CB -0.375 40.433 40.800 0.014 0.000 0.953 396 D HN 0.308 nan 8.370 nan 0.000 0.478 397 Y N 1.249 121.479 120.300 -0.116 0.000 2.200 397 Y HA -0.196 4.353 4.550 -0.002 0.000 0.290 397 Y C 2.163 177.949 175.900 -0.190 0.000 1.137 397 Y CA 1.073 59.102 58.100 -0.118 0.000 1.163 397 Y CB -0.205 38.218 38.460 -0.061 0.000 0.988 397 Y HN -0.220 nan 8.280 nan 0.000 0.518 398 V N 1.005 120.834 119.914 -0.141 0.000 2.237 398 V HA -0.332 3.787 4.120 -0.002 0.000 0.245 398 V C 2.433 178.129 176.094 -0.663 0.000 1.046 398 V CA 2.387 64.463 62.300 -0.373 0.000 1.007 398 V CB -0.774 30.523 31.823 -0.876 0.000 0.638 398 V HN 0.350 nan 8.190 nan 0.000 0.445 399 K N -0.399 119.583 120.400 -0.697 0.000 2.113 399 K HA -0.238 4.081 4.320 -0.002 0.000 0.208 399 K C 2.037 178.398 176.600 -0.398 0.000 1.047 399 K CA 2.227 58.122 56.287 -0.652 0.000 0.928 399 K CB -0.247 32.129 32.500 -0.207 0.000 0.716 399 K HN 0.598 nan 8.250 nan 0.000 0.446 400 T N 0.242 114.586 114.554 -0.351 0.000 2.770 400 T HA -0.034 4.315 4.350 -0.002 0.000 0.258 400 T C 1.845 176.285 174.700 -0.433 0.000 1.039 400 T CA 0.659 62.569 62.100 -0.318 0.000 1.143 400 T CB -0.191 68.497 68.868 -0.300 0.000 0.866 400 T HN 0.108 nan 8.240 nan 0.000 0.428 401 R N 0.648 120.754 120.500 -0.657 0.000 2.115 401 R HA 0.123 4.462 4.340 -0.002 0.000 0.230 401 R C 0.826 176.556 176.300 -0.951 0.000 1.111 401 R CA 0.942 56.495 56.100 -0.912 0.000 0.976 401 R CB -0.711 28.800 30.300 -1.315 0.000 0.870 401 R HN 0.468 nan 8.270 nan 0.000 0.445 402 F N -0.881 118.846 119.950 -0.372 0.000 2.724 402 F HA 0.476 5.002 4.527 -0.002 0.000 0.310 402 F C 0.545 176.302 175.800 -0.073 0.000 1.107 402 F CA -0.411 57.449 58.000 -0.232 0.000 1.218 402 F CB -0.117 38.726 39.000 -0.260 0.000 1.042 402 F HN -0.148 nan 8.300 nan 0.000 0.540 403 A N 2.853 125.677 122.820 0.006 0.000 2.566 403 A HA 0.268 4.587 4.320 -0.002 0.000 0.245 403 A C -2.081 175.575 177.584 0.119 0.000 1.056 403 A CA -0.688 51.433 52.037 0.140 0.000 0.757 403 A CB -0.693 18.323 19.000 0.027 0.000 0.979 403 A HN 0.050 nan 8.150 nan 0.000 0.508 404 P HA 0.331 nan 4.420 nan 0.000 0.292 404 P C -0.295 177.037 177.300 0.053 0.000 1.326 404 P CA -0.247 62.906 63.100 0.089 0.000 0.787 404 P CB 1.339 33.087 31.700 0.081 0.000 0.903 405 K N 2.087 122.508 120.400 0.035 0.000 2.380 405 K HA 0.295 4.614 4.320 -0.002 0.000 0.198 405 K C 0.902 177.512 176.600 0.017 0.000 1.070 405 K CA -0.175 56.124 56.287 0.020 0.000 1.040 405 K CB 0.542 33.046 32.500 0.007 0.000 0.903 405 K HN 0.516 nan 8.250 nan 0.000 0.549 406 A N 0.000 122.834 122.820 0.024 0.000 2.254 406 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 406 A CA 0.000 52.049 52.037 0.020 0.000 0.836 406 A CB 0.000 19.019 19.000 0.032 0.000 0.831 406 A HN 0.000 nan 8.150 nan 0.000 0.486