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 2gya_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIGLVGKKVG MTRIFTEDGV SIPVTVIEVE ANRVTQVKDL ANDGYRAIQV DATA SEQUENCE TTGAKKANRV TKPEAGHFAK AGVEAGRGLW EFRLAEGEEF TVGQSISVEL DATA SEQUENCE FADVKKVDVT GTSKGKGFAG TVKRWNFRTQ DATHGNSLSH RVPGSIGQNQ DATA SEQUENCE TPGKVFKGKK MAGQMGNERV TVQSLDVVRV DAERNLLLVK GAVPGATGSD DATA SEQUENCE LIVKPAVKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.283 176.300 -0.028 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.037 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 I N 1.270 121.847 120.570 0.012 0.000 2.657 2 I HA 0.128 4.297 4.170 -0.001 0.000 0.261 2 I C 0.852 176.995 176.117 0.043 0.000 1.212 2 I CA 1.864 63.188 61.300 0.041 0.000 1.453 2 I CB 0.112 38.157 38.000 0.075 0.000 1.092 2 I HN 0.691 nan 8.210 nan 0.000 0.452 3 G N -1.233 107.580 108.800 0.022 0.000 2.328 3 G HA2 0.421 4.380 3.960 -0.001 0.000 0.295 3 G HA3 0.421 4.380 3.960 -0.001 0.000 0.295 3 G C -2.100 172.821 174.900 0.035 0.000 1.413 3 G CA -0.365 44.773 45.100 0.062 0.000 0.817 3 G HN 0.164 nan 8.290 nan 0.000 0.546 4 L N -0.954 120.354 121.223 0.141 0.000 2.260 4 L HA 0.970 5.309 4.340 -0.001 0.000 0.265 4 L C -0.604 176.297 176.870 0.053 0.000 1.015 4 L CA -0.957 53.946 54.840 0.104 0.000 0.826 4 L CB 2.210 44.432 42.059 0.273 0.000 1.373 4 L HN 0.686 nan 8.230 nan 0.000 0.450 5 V N 0.243 120.143 119.914 -0.023 0.000 2.971 5 V HA 0.921 5.040 4.120 -0.001 0.000 0.309 5 V C -0.160 175.899 176.094 -0.059 0.000 1.130 5 V CA -0.016 62.237 62.300 -0.078 0.000 0.964 5 V CB 1.601 33.295 31.823 -0.214 0.000 1.029 5 V HN 0.989 nan 8.190 nan 0.000 0.427 6 G N 2.159 110.933 108.800 -0.044 0.000 2.727 6 G HA2 0.690 4.649 3.960 -0.001 0.000 0.289 6 G HA3 0.690 4.649 3.960 -0.001 0.000 0.289 6 G C -1.794 173.091 174.900 -0.024 0.000 1.418 6 G CA -0.707 44.378 45.100 -0.025 0.000 0.818 6 G HN 0.377 nan 8.290 nan 0.000 0.486 7 K N 0.886 121.278 120.400 -0.012 0.000 2.206 7 K HA 0.302 4.622 4.320 -0.001 0.000 0.264 7 K C -0.108 176.487 176.600 -0.010 0.000 0.967 7 K CA -0.776 55.505 56.287 -0.010 0.000 0.844 7 K CB 2.150 34.647 32.500 -0.005 0.000 1.099 7 K HN 0.592 nan 8.250 nan 0.000 0.441 8 K N 2.334 122.728 120.400 -0.010 0.000 2.447 8 K HA 0.018 4.338 4.320 -0.001 0.000 0.281 8 K C 0.517 177.112 176.600 -0.008 0.000 1.031 8 K CA -0.005 56.275 56.287 -0.011 0.000 1.019 8 K CB 0.459 32.953 32.500 -0.010 0.000 0.918 8 K HN 0.254 nan 8.250 nan 0.000 0.476 9 V N 3.094 123.003 119.914 -0.008 0.000 2.581 9 V HA 0.261 4.381 4.120 -0.001 0.000 0.240 9 V C 1.067 177.158 176.094 -0.005 0.000 1.054 9 V CA 1.017 63.314 62.300 -0.005 0.000 1.076 9 V CB 0.121 31.942 31.823 -0.004 0.000 0.748 9 V HN 1.057 nan 8.190 nan 0.000 0.474 10 G N -0.771 108.024 108.800 -0.007 0.000 2.336 10 G HA2 0.403 4.363 3.960 -0.001 0.000 0.286 10 G HA3 0.403 4.363 3.960 -0.001 0.000 0.286 10 G C -1.606 173.290 174.900 -0.008 0.000 1.269 10 G CA -0.275 44.821 45.100 -0.006 0.000 0.873 10 G HN 0.056 nan 8.290 nan 0.000 0.494 11 M N 1.626 121.223 119.600 -0.006 0.000 2.253 11 M HA 0.615 5.095 4.480 -0.001 0.000 0.314 11 M C 0.472 176.770 176.300 -0.003 0.000 1.019 11 M CA -0.291 55.006 55.300 -0.006 0.000 0.932 11 M CB 1.825 34.421 32.600 -0.006 0.000 1.606 11 M HN 1.068 nan 8.290 nan 0.000 0.430 12 T N 1.157 115.710 114.554 -0.002 0.000 2.405 12 T HA 0.774 5.124 4.350 -0.001 0.000 0.197 12 T C -0.565 174.140 174.700 0.007 0.000 0.784 12 T CA -0.739 61.362 62.100 0.003 0.000 1.262 12 T CB 1.060 69.930 68.868 0.003 0.000 2.105 12 T HN 0.786 nan 8.240 nan 0.000 0.474 13 R N -0.086 120.423 120.500 0.014 0.000 3.321 13 R HA 0.378 4.717 4.340 -0.001 0.000 0.271 13 R C -2.688 173.635 176.300 0.039 0.000 0.994 13 R CA -0.610 55.505 56.100 0.025 0.000 0.920 13 R CB 0.529 30.849 30.300 0.033 0.000 1.271 13 R HN 0.654 nan 8.270 nan 0.000 0.531 14 I N 3.725 124.324 120.570 0.049 0.000 2.534 14 I HA 0.314 4.483 4.170 -0.001 0.000 0.286 14 I C -0.707 175.468 176.117 0.095 0.000 1.094 14 I CA -0.822 60.516 61.300 0.063 0.000 1.055 14 I CB 1.395 39.408 38.000 0.022 0.000 1.225 14 I HN 0.587 nan 8.210 nan 0.000 0.435 15 F N 6.165 126.109 119.950 -0.009 0.000 2.434 15 F HA 0.335 4.862 4.527 -0.001 0.000 0.358 15 F C 0.698 176.493 175.800 -0.008 0.000 1.136 15 F CA 0.235 58.230 58.000 -0.008 0.000 1.157 15 F CB 0.648 39.644 39.000 -0.007 0.000 1.167 15 F HN 0.484 nan 8.300 nan 0.000 0.539 16 T N 4.701 118.956 114.554 -0.500 0.000 2.867 16 T HA 0.222 4.572 4.350 -0.001 0.000 0.282 16 T C 1.167 175.504 174.700 -0.605 0.000 1.000 16 T CA -0.415 61.442 62.100 -0.405 0.000 1.042 16 T CB 0.955 69.690 68.868 -0.222 0.000 0.973 16 T HN 0.814 nan 8.240 nan 0.000 0.465 17 E N 2.442 122.422 120.200 -0.366 0.000 2.035 17 E HA -0.123 4.226 4.350 -0.001 0.000 0.204 17 E C 0.231 176.685 176.600 -0.243 0.000 1.025 17 E CA 1.297 57.533 56.400 -0.272 0.000 0.835 17 E CB 0.014 29.644 29.700 -0.117 0.000 0.764 17 E HN 0.698 nan 8.360 nan 0.000 0.457 18 D N -0.518 119.778 120.400 -0.173 0.000 2.357 18 D HA 0.181 4.821 4.640 -0.001 0.000 0.242 18 D C 0.936 177.145 176.300 -0.152 0.000 1.153 18 D CA 0.968 54.892 54.000 -0.126 0.000 0.918 18 D CB 1.122 41.870 40.800 -0.086 0.000 1.181 18 D HN 0.315 nan 8.370 nan 0.000 0.435 19 G N -0.084 108.654 108.800 -0.104 0.000 2.557 19 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.292 19 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.292 19 G C -0.158 174.681 174.900 -0.101 0.000 1.162 19 G CA 0.354 45.399 45.100 -0.091 0.000 0.964 19 G HN 1.030 nan 8.290 nan 0.000 0.541 20 V N -0.363 119.478 119.914 -0.121 0.000 3.265 20 V HA 0.567 4.686 4.120 -0.001 0.000 0.275 20 V C 0.401 176.477 176.094 -0.031 0.000 1.684 20 V CA 0.883 63.140 62.300 -0.073 0.000 1.032 20 V CB 1.454 33.289 31.823 0.020 0.000 1.250 20 V HN 2.544 nan 8.190 nan 0.000 0.468 21 S N 3.854 119.656 115.700 0.169 0.000 2.563 21 S HA 0.511 4.981 4.470 -0.001 0.000 0.294 21 S C -0.573 174.096 174.600 0.116 0.000 1.279 21 S CA 0.251 58.617 58.200 0.277 0.000 1.069 21 S CB 0.527 63.990 63.200 0.437 0.000 0.828 21 S HN 1.590 nan 8.310 nan 0.000 0.497 22 I N 2.813 123.429 120.570 0.077 0.000 2.710 22 I HA 0.459 4.629 4.170 -0.001 0.000 0.290 22 I C -2.883 173.251 176.117 0.028 0.000 1.318 22 I CA -2.061 59.261 61.300 0.038 0.000 1.045 22 I CB 2.023 40.030 38.000 0.011 0.000 1.307 22 I HN 0.466 nan 8.210 nan 0.000 0.424 23 P HA 0.222 nan 4.420 nan 0.000 0.266 23 P C -1.358 175.943 177.300 0.002 0.000 1.193 23 P CA -0.021 63.086 63.100 0.012 0.000 0.770 23 P CB 0.437 32.141 31.700 0.007 0.000 0.836 24 V N 2.666 122.580 119.914 -0.001 0.000 2.638 24 V HA 0.290 4.409 4.120 -0.001 0.000 0.306 24 V C -0.054 176.032 176.094 -0.014 0.000 1.052 24 V CA -0.481 61.812 62.300 -0.011 0.000 0.885 24 V CB 2.244 34.060 31.823 -0.012 0.000 0.999 24 V HN 0.414 nan 8.190 nan 0.000 0.424 25 T N 3.998 118.539 114.554 -0.021 0.000 2.728 25 T HA 0.386 4.736 4.350 -0.001 0.000 0.296 25 T C 0.002 174.686 174.700 -0.026 0.000 0.940 25 T CA -0.217 61.871 62.100 -0.021 0.000 1.013 25 T CB 1.039 69.893 68.868 -0.023 0.000 0.912 25 T HN 0.391 nan 8.240 nan 0.000 0.484 26 V N 5.830 125.732 119.914 -0.020 0.000 2.508 26 V HA 0.259 4.378 4.120 -0.001 0.000 0.281 26 V C 0.109 176.190 176.094 -0.021 0.000 1.041 26 V CA -0.360 61.927 62.300 -0.020 0.000 1.016 26 V CB 0.238 32.054 31.823 -0.012 0.000 0.984 26 V HN 0.678 nan 8.190 nan 0.000 0.478 27 I N 3.993 124.547 120.570 -0.028 0.000 2.447 27 I HA 0.370 4.540 4.170 -0.001 0.000 0.287 27 I C 0.242 176.349 176.117 -0.017 0.000 1.023 27 I CA -0.730 60.555 61.300 -0.026 0.000 1.083 27 I CB 1.829 39.805 38.000 -0.040 0.000 1.245 27 I HN 0.640 nan 8.210 nan 0.000 0.434 28 E N 5.152 125.349 120.200 -0.006 0.000 2.159 28 E HA 0.239 4.588 4.350 -0.001 0.000 0.272 28 E C -0.313 176.295 176.600 0.014 0.000 1.138 28 E CA -0.125 56.280 56.400 0.008 0.000 0.915 28 E CB 1.027 30.737 29.700 0.016 0.000 1.028 28 E HN 0.446 nan 8.360 nan 0.000 0.423 29 V N 1.485 121.411 119.914 0.020 0.000 2.266 29 V HA 0.376 4.495 4.120 -0.001 0.000 0.271 29 V C 0.018 176.141 176.094 0.048 0.000 1.032 29 V CA -0.641 61.680 62.300 0.035 0.000 0.806 29 V CB 0.715 32.566 31.823 0.046 0.000 1.052 29 V HN 0.487 nan 8.190 nan 0.000 0.449 30 E N 3.239 123.471 120.200 0.053 0.000 3.078 30 E HA 0.818 5.167 4.350 -0.001 0.000 0.233 30 E C 0.295 176.905 176.600 0.016 0.000 0.746 30 E CA -0.735 55.692 56.400 0.046 0.000 1.490 30 E CB 0.946 30.694 29.700 0.079 0.000 1.807 30 E HN 0.815 nan 8.360 nan 0.000 0.463 31 A N 0.851 123.561 122.820 -0.183 0.000 2.366 31 A HA 0.313 4.632 4.320 -0.001 0.000 0.272 31 A C -0.507 176.768 177.584 -0.515 0.000 1.135 31 A CA -0.094 51.764 52.037 -0.298 0.000 0.804 31 A CB -0.216 18.604 19.000 -0.300 0.000 1.064 31 A HN 0.461 nan 8.150 nan 0.000 0.499 32 N N 0.707 119.247 118.700 -0.268 0.000 2.432 32 N HA 0.624 5.363 4.740 -0.001 0.000 0.292 32 N C -0.842 174.601 175.510 -0.111 0.000 1.193 32 N CA -0.814 52.136 53.050 -0.167 0.000 0.878 32 N CB 1.525 39.988 38.487 -0.040 0.000 1.252 32 N HN 0.605 nan 8.380 nan 0.000 0.520 33 R N 1.070 121.570 120.500 0.001 0.000 2.644 33 R HA 0.221 4.560 4.340 -0.001 0.000 0.271 33 R C -1.226 175.126 176.300 0.087 0.000 1.687 33 R CA -0.368 55.744 56.100 0.021 0.000 1.655 33 R CB 0.936 31.242 30.300 0.010 0.000 1.285 33 R HN 0.253 nan 8.270 nan 0.000 0.643 34 V N 1.833 121.798 119.914 0.086 0.000 2.409 34 V HA -0.066 4.054 4.120 -0.001 0.000 0.270 34 V C 1.624 177.743 176.094 0.041 0.000 1.019 34 V CA 0.805 63.170 62.300 0.109 0.000 1.066 34 V CB 1.008 32.885 31.823 0.090 0.000 1.021 34 V HN 0.609 nan 8.190 nan 0.000 0.476 35 T N 4.178 118.755 114.554 0.039 0.000 2.978 35 T HA 0.077 4.427 4.350 -0.001 0.000 0.262 35 T C 0.701 175.382 174.700 -0.032 0.000 1.063 35 T CA 1.190 63.291 62.100 0.000 0.000 1.140 35 T CB 0.139 69.009 68.868 0.003 0.000 0.886 35 T HN 0.759 nan 8.240 nan 0.000 0.470 36 Q N -0.181 119.602 119.800 -0.028 0.000 2.565 36 Q HA 0.583 4.923 4.340 -0.001 0.000 0.294 36 Q C -1.735 174.240 176.000 -0.041 0.000 1.005 36 Q CA -1.098 54.670 55.803 -0.059 0.000 0.771 36 Q CB 2.834 31.541 28.738 -0.051 0.000 1.486 36 Q HN 0.199 nan 8.270 nan 0.000 0.422 37 V N -1.743 118.132 119.914 -0.065 0.000 2.525 37 V HA 0.612 4.732 4.120 -0.001 0.000 0.299 37 V C -1.032 175.054 176.094 -0.013 0.000 1.034 37 V CA -0.799 61.486 62.300 -0.026 0.000 0.863 37 V CB 1.574 33.362 31.823 -0.059 0.000 0.999 37 V HN 0.664 nan 8.190 nan 0.000 0.423 38 K N 3.144 123.552 120.400 0.013 0.000 2.227 38 K HA 0.482 4.801 4.320 -0.001 0.000 0.280 38 K C -0.960 175.665 176.600 0.042 0.000 1.041 38 K CA -0.303 55.993 56.287 0.015 0.000 0.905 38 K CB 1.242 33.742 32.500 0.000 0.000 1.068 38 K HN 0.999 nan 8.250 nan 0.000 0.470 39 D N 4.119 124.548 120.400 0.049 0.000 2.192 39 D HA 0.266 4.905 4.640 -0.001 0.000 0.246 39 D C -0.862 175.480 176.300 0.070 0.000 1.042 39 D CA -0.577 53.468 54.000 0.074 0.000 0.847 39 D CB 0.816 41.673 40.800 0.095 0.000 1.186 39 D HN 0.235 nan 8.370 nan 0.000 0.461 40 L N 2.103 123.367 121.223 0.067 0.000 2.334 40 L HA 0.797 5.136 4.340 -0.001 0.000 0.272 40 L C 0.111 177.003 176.870 0.038 0.000 1.020 40 L CA -1.005 53.863 54.840 0.047 0.000 0.812 40 L CB 1.022 43.104 42.059 0.038 0.000 1.264 40 L HN 0.578 nan 8.230 nan 0.000 0.439 41 A N 2.000 124.825 122.820 0.007 0.000 2.356 41 A HA 0.653 4.973 4.320 -0.001 0.000 0.323 41 A C -0.366 177.180 177.584 -0.062 0.000 1.119 41 A CA -0.617 51.397 52.037 -0.038 0.000 0.790 41 A CB 0.591 19.544 19.000 -0.078 0.000 1.273 41 A HN 0.746 nan 8.150 nan 0.000 0.452 42 N N 1.655 120.292 118.700 -0.105 0.000 3.083 42 N HA 0.330 5.070 4.740 -0.001 0.000 0.260 42 N C -1.611 173.790 175.510 -0.181 0.000 1.163 42 N CA -0.159 52.804 53.050 -0.144 0.000 1.060 42 N CB 0.486 38.856 38.487 -0.195 0.000 1.345 42 N HN 0.500 nan 8.380 nan 0.000 0.515 43 D N 0.957 121.283 120.400 -0.123 0.000 2.348 43 D HA 0.303 4.942 4.640 -0.001 0.000 0.259 43 D C 1.499 177.732 176.300 -0.112 0.000 1.296 43 D CA 0.466 54.401 54.000 -0.108 0.000 0.931 43 D CB 0.212 40.976 40.800 -0.061 0.000 1.067 43 D HN 0.493 nan 8.370 nan 0.000 0.503 44 G N 2.642 111.337 108.800 -0.174 0.000 3.729 44 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.327 44 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.327 44 G C 0.188 174.847 174.900 -0.401 0.000 1.293 44 G CA 0.267 45.275 45.100 -0.154 0.000 1.011 44 G HN 0.536 nan 8.290 nan 0.000 0.673 45 Y N 0.589 120.884 120.300 -0.008 0.000 2.911 45 Y HA 0.562 5.111 4.550 -0.001 0.000 0.257 45 Y C 0.358 176.257 175.900 -0.001 0.000 0.920 45 Y CA -0.173 57.924 58.100 -0.005 0.000 1.134 45 Y CB 0.987 39.446 38.460 -0.002 0.000 1.200 45 Y HN 0.559 nan 8.280 nan 0.000 0.625 46 R N 1.447 121.992 120.500 0.074 0.000 2.539 46 R HA 0.771 5.111 4.340 -0.001 0.000 0.295 46 R C -0.576 175.737 176.300 0.022 0.000 1.138 46 R CA -0.612 55.521 56.100 0.055 0.000 0.936 46 R CB 0.868 31.195 30.300 0.044 0.000 1.182 46 R HN 0.354 nan 8.270 nan 0.000 0.459 47 A N 4.964 127.801 122.820 0.028 0.000 2.565 47 A HA 0.203 4.522 4.320 -0.001 0.000 0.237 47 A C -0.114 177.477 177.584 0.011 0.000 1.053 47 A CA 0.275 52.322 52.037 0.017 0.000 0.755 47 A CB 0.254 19.270 19.000 0.028 0.000 0.980 47 A HN 0.658 nan 8.150 nan 0.000 0.506 48 I N 2.095 122.668 120.570 0.006 0.000 2.680 48 I HA 0.192 4.362 4.170 -0.001 0.000 0.291 48 I C -0.439 175.686 176.117 0.014 0.000 1.244 48 I CA -0.507 60.797 61.300 0.006 0.000 1.042 48 I CB 1.938 39.936 38.000 -0.002 0.000 1.277 48 I HN 0.976 nan 8.210 nan 0.000 0.423 49 Q N 6.538 126.348 119.800 0.017 0.000 2.286 49 Q HA 0.286 4.626 4.340 -0.001 0.000 0.265 49 Q C -0.136 175.885 176.000 0.035 0.000 1.080 49 Q CA -0.438 55.380 55.803 0.025 0.000 0.906 49 Q CB 1.415 30.162 28.738 0.015 0.000 1.227 49 Q HN 0.521 nan 8.270 nan 0.000 0.409 50 V N 3.126 123.075 119.914 0.058 0.000 2.216 50 V HA -0.140 3.980 4.120 -0.001 0.000 0.242 50 V C 1.228 177.363 176.094 0.069 0.000 1.042 50 V CA 2.141 64.494 62.300 0.089 0.000 0.991 50 V CB -0.664 31.263 31.823 0.173 0.000 0.633 50 V HN 1.089 nan 8.190 nan 0.000 0.449 51 T N -3.873 110.717 114.554 0.060 0.000 2.754 51 T HA 0.507 4.856 4.350 -0.001 0.000 0.296 51 T C -0.663 174.049 174.700 0.020 0.000 1.205 51 T CA -0.196 61.925 62.100 0.035 0.000 1.009 51 T CB 2.026 70.912 68.868 0.030 0.000 1.368 51 T HN 0.247 nan 8.240 nan 0.000 0.509 52 T N -0.398 114.158 114.554 0.004 0.000 2.879 52 T HA 0.662 5.012 4.350 -0.001 0.000 0.290 52 T C 0.009 174.692 174.700 -0.029 0.000 0.993 52 T CA -0.228 61.864 62.100 -0.014 0.000 0.975 52 T CB 0.688 69.544 68.868 -0.019 0.000 0.981 52 T HN 1.167 nan 8.240 nan 0.000 0.439 53 G N 2.968 111.732 108.800 -0.060 0.000 2.320 53 G HA2 0.634 4.593 3.960 -0.001 0.000 0.300 53 G HA3 0.634 4.593 3.960 -0.001 0.000 0.300 53 G C 0.214 175.044 174.900 -0.116 0.000 1.126 53 G CA -0.164 44.877 45.100 -0.099 0.000 0.896 53 G HN 1.015 nan 8.290 nan 0.000 0.436 54 A N 3.025 125.799 122.820 -0.076 0.000 2.450 54 A HA 0.619 4.938 4.320 -0.001 0.000 0.281 54 A C 1.691 179.233 177.584 -0.069 0.000 1.372 54 A CA -0.524 51.476 52.037 -0.061 0.000 0.886 54 A CB 0.528 19.511 19.000 -0.029 0.000 1.462 54 A HN 0.475 nan 8.150 nan 0.000 0.514 55 K N -0.247 120.130 120.400 -0.037 0.000 2.160 55 K HA -0.099 4.221 4.320 -0.001 0.000 0.206 55 K C 0.351 176.962 176.600 0.019 0.000 1.047 55 K CA 1.608 57.885 56.287 -0.017 0.000 0.930 55 K CB -0.271 32.228 32.500 -0.002 0.000 0.720 55 K HN 0.537 nan 8.250 nan 0.000 0.450 56 K N -0.654 119.761 120.400 0.024 0.000 2.731 56 K HA 0.374 4.694 4.320 -0.001 0.000 0.257 56 K C -1.962 174.667 176.600 0.048 0.000 1.032 56 K CA -0.155 56.166 56.287 0.056 0.000 0.983 56 K CB 1.393 33.920 32.500 0.044 0.000 1.248 56 K HN -0.038 nan 8.250 nan 0.000 0.484 57 A N 3.919 126.784 122.820 0.074 0.000 2.741 57 A HA 0.253 4.573 4.320 -0.001 0.000 0.298 57 A C -0.846 176.792 177.584 0.091 0.000 1.153 57 A CA -0.723 51.349 52.037 0.058 0.000 0.816 57 A CB 0.460 19.476 19.000 0.026 0.000 1.396 57 A HN 0.804 nan 8.150 nan 0.000 0.407 58 N N 0.376 119.120 118.700 0.074 0.000 2.494 58 N HA -0.044 4.695 4.740 -0.001 0.000 0.182 58 N C 1.586 177.119 175.510 0.039 0.000 1.076 58 N CA 0.635 53.724 53.050 0.066 0.000 0.908 58 N CB 0.037 38.543 38.487 0.031 0.000 0.967 58 N HN 0.628 nan 8.380 nan 0.000 0.449 59 R N 0.735 121.253 120.500 0.030 0.000 2.236 59 R HA 0.028 4.367 4.340 -0.001 0.000 0.208 59 R C 1.285 177.591 176.300 0.011 0.000 1.036 59 R CA 0.719 56.828 56.100 0.014 0.000 1.001 59 R CB -0.165 30.142 30.300 0.012 0.000 0.896 59 R HN 0.259 nan 8.270 nan 0.000 0.464 60 V N -4.620 115.309 119.914 0.024 0.000 3.212 60 V HA 0.145 4.264 4.120 -0.001 0.000 0.244 60 V C 1.885 177.996 176.094 0.029 0.000 1.151 60 V CA 1.172 63.482 62.300 0.017 0.000 1.119 60 V CB -0.342 31.490 31.823 0.015 0.000 0.838 60 V HN 0.233 nan 8.190 nan 0.000 0.470 61 T N -0.045 114.557 114.554 0.080 0.000 2.867 61 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 61 T C 1.859 176.587 174.700 0.046 0.000 1.057 61 T CA 2.197 64.379 62.100 0.137 0.000 1.136 61 T CB -0.308 68.745 68.868 0.309 0.000 0.874 61 T HN 0.633 nan 8.240 nan 0.000 0.466 62 K N 0.499 120.902 120.400 0.005 0.000 2.002 62 K HA -0.032 4.287 4.320 -0.001 0.000 0.209 62 K C -0.762 175.776 176.600 -0.104 0.000 1.048 62 K CA 1.379 57.643 56.287 -0.038 0.000 0.930 62 K CB -0.679 31.801 32.500 -0.033 0.000 0.714 62 K HN 0.300 nan 8.250 nan 0.000 0.438 63 P HA -0.164 nan 4.420 nan 0.000 0.217 63 P C 0.734 177.756 177.300 -0.463 0.000 1.150 63 P CA 1.170 64.041 63.100 -0.383 0.000 0.832 63 P CB 0.037 31.597 31.700 -0.234 0.000 0.787 64 E N 0.045 120.161 120.200 -0.140 0.000 2.070 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.197 64 E C 0.801 177.422 176.600 0.035 0.000 1.004 64 E CA 0.688 57.090 56.400 0.003 0.000 0.805 64 E CB -0.382 29.355 29.700 0.062 0.000 0.744 64 E HN 0.087 nan 8.360 nan 0.000 0.451 65 A N -0.999 121.816 122.820 -0.008 0.000 2.327 65 A HA 0.441 4.761 4.320 -0.001 0.000 0.255 65 A C 1.332 178.928 177.584 0.020 0.000 1.099 65 A CA 0.402 52.452 52.037 0.021 0.000 0.801 65 A CB 0.030 19.016 19.000 -0.024 0.000 1.062 65 A HN 0.533 nan 8.150 nan 0.000 0.496 66 G N -0.654 108.202 108.800 0.092 0.000 3.548 66 G HA2 -0.387 3.573 3.960 -0.001 0.000 0.224 66 G HA3 -0.387 3.573 3.960 -0.001 0.000 0.224 66 G C 1.100 176.129 174.900 0.214 0.000 1.351 66 G CA 1.192 46.357 45.100 0.108 0.000 0.905 66 G HN 0.984 nan 8.290 nan 0.000 0.561 67 H N -0.722 118.409 119.070 0.101 0.000 2.387 67 H HA 0.025 4.580 4.556 -0.001 0.000 0.299 67 H C 2.338 177.727 175.328 0.101 0.000 1.090 67 H CA 1.339 57.434 56.048 0.078 0.000 1.332 67 H CB -0.085 29.719 29.762 0.070 0.000 1.386 67 H HN 0.449 nan 8.280 nan 0.000 0.516 68 F N 1.370 121.402 119.950 0.137 0.000 2.206 68 F HA -0.054 4.472 4.527 -0.001 0.000 0.298 68 F C 2.437 178.270 175.800 0.055 0.000 1.090 68 F CA 0.911 58.958 58.000 0.077 0.000 1.323 68 F CB -0.283 38.752 39.000 0.059 0.000 1.028 68 F HN 0.040 nan 8.300 nan 0.000 0.492 69 A N 0.144 123.170 122.820 0.344 0.000 1.969 69 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 69 A C 2.063 179.699 177.584 0.087 0.000 1.169 69 A CA 1.236 53.403 52.037 0.217 0.000 0.635 69 A CB -0.473 18.627 19.000 0.166 0.000 0.810 69 A HN 0.254 nan 8.150 nan 0.000 0.445 70 K N -1.107 119.339 120.400 0.076 0.000 2.459 70 K HA 0.279 4.599 4.320 -0.001 0.000 0.193 70 K C 1.004 177.576 176.600 -0.048 0.000 1.030 70 K CA 0.756 57.055 56.287 0.020 0.000 1.026 70 K CB -0.439 32.081 32.500 0.032 0.000 0.809 70 K HN 0.878 nan 8.250 nan 0.000 0.504 71 A N 0.131 122.888 122.820 -0.104 0.000 2.847 71 A HA -0.186 4.134 4.320 -0.001 0.000 0.263 71 A C 1.382 178.869 177.584 -0.162 0.000 1.391 71 A CA 1.229 53.141 52.037 -0.208 0.000 0.866 71 A CB -2.285 16.616 19.000 -0.164 0.000 1.057 71 A HN 0.446 nan 8.150 nan 0.000 0.673 72 G N -0.790 107.942 108.800 -0.114 0.000 2.838 72 G HA2 0.411 4.371 3.960 -0.001 0.000 0.210 72 G HA3 0.411 4.371 3.960 -0.001 0.000 0.210 72 G C 0.713 175.557 174.900 -0.094 0.000 1.153 72 G CA 0.877 45.904 45.100 -0.122 0.000 0.778 72 G HN 1.887 nan 8.290 nan 0.000 0.539 73 V N -0.837 119.046 119.914 -0.051 0.000 2.655 73 V HA 0.418 4.538 4.120 -0.001 0.000 0.300 73 V C 0.162 176.246 176.094 -0.015 0.000 1.044 73 V CA -0.968 61.342 62.300 0.016 0.000 1.095 73 V CB 1.383 33.277 31.823 0.118 0.000 0.952 73 V HN 0.271 nan 8.190 nan 0.000 0.485 74 E N 3.367 123.576 120.200 0.014 0.000 2.961 74 E HA 0.692 5.042 4.350 -0.001 0.000 0.254 74 E C 0.510 177.139 176.600 0.049 0.000 1.192 74 E CA -0.595 55.814 56.400 0.016 0.000 1.069 74 E CB 1.566 31.275 29.700 0.015 0.000 1.338 74 E HN 1.148 nan 8.360 nan 0.000 0.596 75 A N -0.381 122.471 122.820 0.053 0.000 2.555 75 A HA 0.349 4.669 4.320 -0.001 0.000 0.233 75 A C 0.287 177.923 177.584 0.087 0.000 1.060 75 A CA 0.814 52.893 52.037 0.071 0.000 0.759 75 A CB -0.116 18.925 19.000 0.069 0.000 0.995 75 A HN 0.479 nan 8.150 nan 0.000 0.506 76 G N 1.453 110.315 108.800 0.103 0.000 2.487 76 G HA2 0.569 4.529 3.960 -0.001 0.000 0.314 76 G HA3 0.569 4.529 3.960 -0.001 0.000 0.314 76 G C -0.392 174.588 174.900 0.133 0.000 1.267 76 G CA -0.655 44.511 45.100 0.111 0.000 0.937 76 G HN 0.766 nan 8.290 nan 0.000 0.481 77 R N 0.828 121.415 120.500 0.145 0.000 2.686 77 R HA 0.701 5.041 4.340 -0.001 0.000 0.286 77 R C -0.330 176.079 176.300 0.181 0.000 0.969 77 R CA -0.801 55.440 56.100 0.235 0.000 0.898 77 R CB 2.776 33.221 30.300 0.243 0.000 1.183 77 R HN 0.632 nan 8.270 nan 0.000 0.456 78 G N 2.283 111.253 108.800 0.284 0.000 2.566 78 G HA2 0.356 4.315 3.960 -0.001 0.000 0.311 78 G HA3 0.356 4.315 3.960 -0.001 0.000 0.311 78 G C -0.580 174.400 174.900 0.134 0.000 1.322 78 G CA -0.736 44.460 45.100 0.159 0.000 0.969 78 G HN 0.255 nan 8.290 nan 0.000 0.490 79 L N 1.836 123.036 121.223 -0.039 0.000 2.771 79 L HA 0.053 4.392 4.340 -0.001 0.000 0.278 79 L C -0.100 176.782 176.870 0.019 0.000 1.175 79 L CA 0.403 55.160 54.840 -0.139 0.000 0.973 79 L CB -1.525 40.476 42.059 -0.097 0.000 1.286 79 L HN 0.712 nan 8.230 nan 0.000 0.481 80 W N 3.840 125.154 121.300 0.023 0.000 2.882 80 W HA 0.623 5.282 4.660 -0.001 0.000 0.345 80 W C -0.318 176.249 176.519 0.080 0.000 1.125 80 W CA -1.040 56.331 57.345 0.044 0.000 1.167 80 W CB 0.876 30.367 29.460 0.052 0.000 1.431 80 W HN 0.271 nan 8.180 nan 0.000 0.543 81 E N 2.880 123.366 120.200 0.477 0.000 2.173 81 E HA 0.355 4.705 4.350 -0.001 0.000 0.249 81 E C -0.828 176.224 176.600 0.754 0.000 0.923 81 E CA -0.513 56.170 56.400 0.472 0.000 0.754 81 E CB 0.188 30.071 29.700 0.306 0.000 1.177 81 E HN 0.619 nan 8.360 nan 0.000 0.430 82 F N 0.307 120.468 119.950 0.352 0.000 2.468 82 F HA -0.216 4.310 4.527 -0.001 0.000 0.755 82 F C 0.365 176.167 175.800 0.002 0.000 0.486 82 F CA 0.448 58.551 58.000 0.172 0.000 0.951 82 F CB -0.728 38.306 39.000 0.056 0.000 1.753 82 F HN 0.253 nan 8.300 nan 0.000 0.279 83 R N -0.282 120.148 120.500 -0.117 0.000 2.781 83 R HA 0.684 5.024 4.340 -0.001 0.000 0.269 83 R C -1.120 174.589 176.300 -0.986 0.000 1.025 83 R CA -0.780 54.757 56.100 -0.940 0.000 0.914 83 R CB 1.692 31.740 30.300 -0.420 0.000 1.236 83 R HN 0.152 nan 8.270 nan 0.000 0.465 84 L N -0.050 120.391 121.223 -1.302 0.000 2.425 84 L HA 0.851 5.191 4.340 -0.001 0.000 0.225 84 L C -0.025 176.742 176.870 -0.172 0.000 1.222 84 L CA -0.181 54.362 54.840 -0.495 0.000 0.832 84 L CB 0.061 41.858 42.059 -0.437 0.000 1.238 84 L HN 0.766 nan 8.230 nan 0.000 0.533 85 A N -1.402 121.399 122.820 -0.032 0.000 2.549 85 A HA 0.522 4.841 4.320 -0.001 0.000 0.297 85 A C -0.146 177.446 177.584 0.014 0.000 0.983 85 A CA 0.182 52.205 52.037 -0.023 0.000 0.654 85 A CB 0.162 19.144 19.000 -0.029 0.000 1.319 85 A HN 0.843 nan 8.150 nan 0.000 0.428 86 E N 0.385 120.588 120.200 0.004 0.000 2.587 86 E HA 0.392 4.741 4.350 -0.001 0.000 0.260 86 E C 1.752 178.363 176.600 0.018 0.000 0.928 86 E CA 1.210 57.621 56.400 0.018 0.000 1.084 86 E CB -0.505 29.215 29.700 0.033 0.000 2.100 86 E HN 1.113 nan 8.360 nan 0.000 0.551 87 G N 0.719 109.558 108.800 0.065 0.000 2.615 87 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.213 87 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.213 87 G C 1.204 176.177 174.900 0.121 0.000 1.135 87 G CA 0.862 46.061 45.100 0.165 0.000 0.772 87 G HN 0.437 nan 8.290 nan 0.000 0.542 88 E N 0.929 121.148 120.200 0.031 0.000 2.204 88 E HA -0.145 4.204 4.350 -0.001 0.000 0.194 88 E C 2.300 178.898 176.600 -0.003 0.000 0.989 88 E CA 1.175 57.581 56.400 0.010 0.000 0.824 88 E CB -0.104 29.587 29.700 -0.015 0.000 0.756 88 E HN 0.788 nan 8.360 nan 0.000 0.477 89 E N -0.156 120.005 120.200 -0.066 0.000 2.051 89 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 89 E C 1.757 178.287 176.600 -0.117 0.000 0.991 89 E CA 1.162 57.478 56.400 -0.140 0.000 0.799 89 E CB -0.639 28.891 29.700 -0.283 0.000 0.748 89 E HN 0.214 nan 8.360 nan 0.000 0.449 90 F N 2.491 122.436 119.950 -0.007 0.000 2.120 90 F HA -0.244 4.282 4.527 -0.001 0.000 0.300 90 F C 2.785 178.576 175.800 -0.015 0.000 1.095 90 F CA 1.910 59.903 58.000 -0.013 0.000 1.249 90 F CB -1.231 37.757 39.000 -0.021 0.000 0.995 90 F HN 0.280 nan 8.300 nan 0.000 0.480 91 T N -1.693 112.959 114.554 0.163 0.000 2.523 91 T HA -0.128 4.221 4.350 -0.001 0.000 0.253 91 T C 1.607 176.337 174.700 0.049 0.000 1.139 91 T CA 2.615 64.764 62.100 0.082 0.000 1.230 91 T CB -0.886 68.010 68.868 0.046 0.000 0.871 91 T HN 0.224 nan 8.240 nan 0.000 0.396 92 V N -4.573 115.355 119.914 0.024 0.000 3.406 92 V HA 0.692 4.812 4.120 -0.001 0.000 0.266 92 V C 1.700 177.793 176.094 -0.002 0.000 1.697 92 V CA 0.443 62.748 62.300 0.009 0.000 1.046 92 V CB -0.302 31.522 31.823 0.003 0.000 0.879 92 V HN 1.189 nan 8.190 nan 0.000 0.399 93 G N 0.927 109.724 108.800 -0.006 0.000 2.284 93 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.230 93 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.230 93 G C 0.209 175.100 174.900 -0.015 0.000 1.021 93 G CA 0.511 45.606 45.100 -0.008 0.000 0.619 93 G HN 0.958 nan 8.290 nan 0.000 0.510 94 Q N 1.206 120.992 119.800 -0.025 0.000 2.295 94 Q HA 0.684 5.024 4.340 -0.001 0.000 0.259 94 Q C -0.007 175.965 176.000 -0.047 0.000 0.976 94 Q CA 0.711 56.486 55.803 -0.046 0.000 0.923 94 Q CB 1.035 29.747 28.738 -0.044 0.000 1.185 94 Q HN 0.667 nan 8.270 nan 0.000 0.410 95 S N 3.907 119.569 115.700 -0.064 0.000 2.588 95 S HA 0.742 5.212 4.470 -0.001 0.000 0.269 95 S C -1.548 173.010 174.600 -0.069 0.000 1.157 95 S CA -0.771 57.394 58.200 -0.059 0.000 0.824 95 S CB 0.659 63.828 63.200 -0.051 0.000 1.126 95 S HN 0.524 nan 8.310 nan 0.000 0.464 96 I N 2.571 123.108 120.570 -0.055 0.000 2.846 96 I HA 0.384 4.553 4.170 -0.001 0.000 0.307 96 I C 1.767 177.867 176.117 -0.028 0.000 1.053 96 I CA -0.572 60.702 61.300 -0.043 0.000 1.050 96 I CB 1.589 39.569 38.000 -0.033 0.000 1.239 96 I HN 0.914 nan 8.210 nan 0.000 0.439 97 S N 2.358 118.060 115.700 0.002 0.000 2.399 97 S HA -0.132 4.337 4.470 -0.001 0.000 0.231 97 S C 1.736 176.364 174.600 0.046 0.000 1.022 97 S CA 1.218 59.446 58.200 0.047 0.000 0.983 97 S CB -0.965 62.292 63.200 0.096 0.000 0.803 97 S HN 0.654 nan 8.310 nan 0.000 0.480 98 V N 0.174 120.104 119.914 0.026 0.000 2.568 98 V HA -0.146 3.973 4.120 -0.001 0.000 0.253 98 V C 2.180 178.270 176.094 -0.007 0.000 1.072 98 V CA 1.930 64.244 62.300 0.023 0.000 1.084 98 V CB -1.122 30.708 31.823 0.011 0.000 0.676 98 V HN 0.475 nan 8.190 nan 0.000 0.469 99 E N 0.119 120.297 120.200 -0.036 0.000 2.107 99 E HA -0.091 4.258 4.350 -0.001 0.000 0.191 99 E C 1.994 178.525 176.600 -0.116 0.000 0.982 99 E CA 1.457 57.820 56.400 -0.063 0.000 0.809 99 E CB -0.090 29.572 29.700 -0.063 0.000 0.756 99 E HN 0.568 nan 8.360 nan 0.000 0.459 100 L N -0.534 120.574 121.223 -0.191 0.000 2.221 100 L HA 0.175 4.515 4.340 -0.001 0.000 0.202 100 L C -0.143 176.405 176.870 -0.537 0.000 1.074 100 L CA 1.132 55.717 54.840 -0.426 0.000 0.795 100 L CB 0.388 42.079 42.059 -0.613 0.000 0.960 100 L HN -0.152 nan 8.230 nan 0.000 0.458 101 F N -0.203 119.738 119.950 -0.016 0.000 2.520 101 F HA 0.717 5.244 4.527 -0.001 0.000 0.322 101 F C 0.329 176.122 175.800 -0.013 0.000 1.103 101 F CA -0.778 57.214 58.000 -0.014 0.000 0.926 101 F CB 1.178 40.169 39.000 -0.016 0.000 1.154 101 F HN -0.067 nan 8.300 nan 0.000 0.453 102 A N 1.699 124.717 122.820 0.330 0.000 2.350 102 A HA 0.627 4.946 4.320 -0.001 0.000 0.318 102 A C -0.691 176.941 177.584 0.081 0.000 1.132 102 A CA -0.811 51.320 52.037 0.156 0.000 0.811 102 A CB 0.699 19.752 19.000 0.089 0.000 1.313 102 A HN 0.732 nan 8.150 nan 0.000 0.454 103 D N -0.361 120.059 120.400 0.033 0.000 2.361 103 D HA 0.193 4.833 4.640 -0.001 0.000 0.239 103 D C 0.665 176.960 176.300 -0.008 0.000 1.200 103 D CA 0.463 54.458 54.000 -0.009 0.000 0.915 103 D CB 0.751 41.543 40.800 -0.012 0.000 1.170 103 D HN 0.948 nan 8.370 nan 0.000 0.444 104 V N -2.890 117.008 119.914 -0.026 0.000 2.070 104 V HA -0.299 3.821 4.120 -0.001 0.000 0.100 104 V C 0.629 176.714 176.094 -0.014 0.000 0.533 104 V CA 1.849 64.136 62.300 -0.022 0.000 1.406 104 V CB -2.229 29.584 31.823 -0.016 0.000 1.610 104 V HN 0.818 nan 8.190 nan 0.000 0.921 105 K N 1.273 121.668 120.400 -0.010 0.000 2.143 105 K HA 0.559 4.879 4.320 -0.001 0.000 0.272 105 K C -0.060 176.533 176.600 -0.011 0.000 1.001 105 K CA -0.479 55.812 56.287 0.008 0.000 0.915 105 K CB 0.945 33.474 32.500 0.049 0.000 1.047 105 K HN 0.267 nan 8.250 nan 0.000 0.458 106 K N 1.706 122.107 120.400 0.001 0.000 2.249 106 K HA 0.379 4.698 4.320 -0.001 0.000 0.280 106 K C -0.786 175.816 176.600 0.003 0.000 1.033 106 K CA -0.560 55.723 56.287 -0.006 0.000 0.946 106 K CB 1.114 33.614 32.500 0.001 0.000 1.005 106 K HN 0.418 nan 8.250 nan 0.000 0.469 107 V N -1.894 118.011 119.914 -0.015 0.000 3.012 107 V HA 0.514 4.633 4.120 -0.001 0.000 0.307 107 V C -1.333 174.756 176.094 -0.008 0.000 1.166 107 V CA -1.088 61.209 62.300 -0.005 0.000 0.974 107 V CB 2.431 34.227 31.823 -0.046 0.000 1.040 107 V HN 0.600 nan 8.190 nan 0.000 0.428 108 D N 2.657 123.063 120.400 0.011 0.000 2.373 108 D HA 0.510 5.150 4.640 -0.001 0.000 0.227 108 D C -0.549 175.754 176.300 0.004 0.000 1.091 108 D CA -0.012 53.992 54.000 0.007 0.000 0.840 108 D CB 2.090 42.901 40.800 0.018 0.000 1.060 108 D HN 0.508 nan 8.370 nan 0.000 0.502 109 V N 2.434 122.343 119.914 -0.009 0.000 2.347 109 V HA 0.296 4.415 4.120 -0.001 0.000 0.280 109 V C 0.638 176.728 176.094 -0.006 0.000 1.021 109 V CA -0.392 61.901 62.300 -0.012 0.000 0.847 109 V CB 1.642 33.448 31.823 -0.028 0.000 0.990 109 V HN 0.461 nan 8.190 nan 0.000 0.444 110 T N 3.316 117.871 114.554 0.002 0.000 2.940 110 T HA 0.899 5.248 4.350 -0.001 0.000 0.288 110 T C -0.074 174.629 174.700 0.005 0.000 1.033 110 T CA 0.236 62.339 62.100 0.004 0.000 1.033 110 T CB 1.666 70.542 68.868 0.013 0.000 1.079 110 T HN 1.155 nan 8.240 nan 0.000 0.496 111 G N 0.958 109.761 108.800 0.005 0.000 2.387 111 G HA2 0.451 4.411 3.960 -0.001 0.000 0.294 111 G HA3 0.451 4.411 3.960 -0.001 0.000 0.294 111 G C -0.624 174.280 174.900 0.007 0.000 1.509 111 G CA -0.276 44.830 45.100 0.009 0.000 0.806 111 G HN 0.904 nan 8.290 nan 0.000 0.546 112 T N -0.486 114.075 114.554 0.012 0.000 2.727 112 T HA 0.568 4.917 4.350 -0.001 0.000 0.295 112 T C 0.698 175.400 174.700 0.004 0.000 0.915 112 T CA -0.242 61.864 62.100 0.010 0.000 1.066 112 T CB 0.856 69.735 68.868 0.018 0.000 0.891 112 T HN 0.594 nan 8.240 nan 0.000 0.516 113 S N 3.542 119.241 115.700 -0.003 0.000 2.563 113 S HA 0.145 4.615 4.470 -0.001 0.000 0.284 113 S C 0.765 175.365 174.600 0.001 0.000 1.331 113 S CA -0.737 57.460 58.200 -0.005 0.000 1.047 113 S CB 0.155 63.346 63.200 -0.014 0.000 0.859 113 S HN 0.911 nan 8.310 nan 0.000 0.514 114 K N 1.270 121.670 120.400 0.001 0.000 2.202 114 K HA 0.419 4.739 4.320 -0.001 0.000 0.264 114 K C 0.514 177.118 176.600 0.006 0.000 1.010 114 K CA -0.610 55.679 56.287 0.003 0.000 0.940 114 K CB 0.174 32.675 32.500 0.002 0.000 0.983 114 K HN 0.543 nan 8.250 nan 0.000 0.475 115 G N 1.954 110.742 108.800 -0.020 0.000 2.254 115 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.253 115 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.253 115 G C -0.245 174.633 174.900 -0.036 0.000 1.246 115 G CA -0.539 44.539 45.100 -0.037 0.000 0.946 115 G HN 0.760 nan 8.290 nan 0.000 0.474 116 K N 2.073 122.445 120.400 -0.046 0.000 2.477 116 K HA 0.338 4.658 4.320 -0.001 0.000 0.208 116 K C 1.360 177.924 176.600 -0.060 0.000 1.117 116 K CA 0.040 56.308 56.287 -0.032 0.000 1.039 116 K CB 1.040 33.537 32.500 -0.004 0.000 0.937 116 K HN 0.932 nan 8.250 nan 0.000 0.570 117 G N 2.005 110.721 108.800 -0.140 0.000 2.569 117 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.259 117 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.259 117 G C -0.519 174.215 174.900 -0.276 0.000 1.263 117 G CA -0.472 44.458 45.100 -0.283 0.000 0.928 117 G HN 0.104 nan 8.290 nan 0.000 0.572 118 F N 1.610 121.573 119.950 0.022 0.000 2.412 118 F HA 0.627 5.154 4.527 -0.000 0.000 0.348 118 F C 1.115 176.933 175.800 0.029 0.000 1.102 118 F CA 0.468 58.481 58.000 0.022 0.000 1.196 118 F CB 1.362 40.370 39.000 0.014 0.000 1.144 118 F HN 0.882 nan 8.300 nan 0.000 0.541 119 A N 1.499 124.456 122.820 0.227 0.000 2.435 119 A HA 0.811 5.131 4.320 -0.001 0.000 0.296 119 A C -0.089 177.575 177.584 0.134 0.000 1.147 119 A CA -0.466 51.661 52.037 0.151 0.000 0.775 119 A CB 0.804 19.877 19.000 0.122 0.000 1.340 119 A HN 0.893 nan 8.150 nan 0.000 0.427 120 G N -0.528 108.342 108.800 0.116 0.000 2.467 120 G HA2 0.410 4.370 3.960 -0.001 0.000 0.257 120 G HA3 0.410 4.370 3.960 -0.001 0.000 0.257 120 G C 1.129 176.107 174.900 0.131 0.000 1.227 120 G CA 0.565 45.731 45.100 0.109 0.000 0.835 120 G HN 1.516 nan 8.290 nan 0.000 0.556 121 T N -0.137 114.481 114.554 0.106 0.000 2.668 121 T HA -0.302 4.047 4.350 -0.001 0.000 0.265 121 T C 2.112 176.986 174.700 0.290 0.000 1.041 121 T CA 2.054 64.220 62.100 0.109 0.000 1.160 121 T CB -0.641 68.198 68.868 -0.048 0.000 0.857 121 T HN 0.167 nan 8.240 nan 0.000 0.455 122 V N 2.254 122.394 119.914 0.376 0.000 2.221 122 V HA -0.096 4.023 4.120 -0.001 0.000 0.242 122 V C 2.783 178.992 176.094 0.193 0.000 1.041 122 V CA 2.074 64.568 62.300 0.322 0.000 0.995 122 V CB -0.814 31.122 31.823 0.190 0.000 0.635 122 V HN 0.524 nan 8.190 nan 0.000 0.448 123 K N 0.004 120.492 120.400 0.146 0.000 2.293 123 K HA -0.193 4.126 4.320 -0.001 0.000 0.204 123 K C 1.509 178.191 176.600 0.137 0.000 1.045 123 K CA 1.127 57.481 56.287 0.112 0.000 0.933 123 K CB 0.034 32.590 32.500 0.094 0.000 0.736 123 K HN 0.355 nan 8.250 nan 0.000 0.463 124 R N -0.492 120.114 120.500 0.176 0.000 2.745 124 R HA -0.042 4.297 4.340 -0.001 0.000 0.251 124 R C -0.232 176.246 176.300 0.297 0.000 1.257 124 R CA -0.533 55.696 56.100 0.215 0.000 1.102 124 R CB -0.177 30.233 30.300 0.184 0.000 1.151 124 R HN 0.121 nan 8.270 nan 0.000 0.571 125 W N 3.197 124.545 121.300 0.080 0.000 2.274 125 W HA -0.171 4.488 4.660 -0.001 0.000 0.505 125 W C 0.297 176.878 176.519 0.104 0.000 0.682 125 W CA 0.721 58.112 57.345 0.076 0.000 1.999 125 W CB -1.777 27.723 29.460 0.066 0.000 0.954 125 W HN 0.578 nan 8.180 nan 0.000 0.312 126 N N -0.085 118.757 118.700 0.238 0.000 2.550 126 N HA -0.331 4.409 4.740 -0.001 0.000 0.243 126 N C 0.307 175.924 175.510 0.178 0.000 1.238 126 N CA 1.394 54.538 53.050 0.156 0.000 0.756 126 N CB -1.552 36.985 38.487 0.084 0.000 1.165 126 N HN 0.323 nan 8.380 nan 0.000 0.570 127 F N 2.593 122.614 119.950 0.118 0.000 2.623 127 F HA -0.114 4.412 4.527 -0.001 0.000 0.381 127 F C 1.473 177.306 175.800 0.054 0.000 1.081 127 F CA 0.210 58.259 58.000 0.082 0.000 1.293 127 F CB 0.417 39.459 39.000 0.069 0.000 1.006 127 F HN -0.037 nan 8.300 nan 0.000 0.578 128 R N 2.176 122.189 120.500 -0.812 0.000 2.951 128 R HA 0.236 4.576 4.340 -0.001 0.000 0.141 128 R C 0.020 175.686 176.300 -1.056 0.000 0.691 128 R CA 0.575 56.237 56.100 -0.730 0.000 1.548 128 R CB -0.226 29.793 30.300 -0.468 0.000 0.559 128 R HN 0.767 nan 8.270 nan 0.000 0.572 129 T N -0.945 113.230 114.554 -0.631 0.000 2.821 129 T HA 0.108 4.457 4.350 -0.001 0.000 0.306 129 T C -1.606 172.993 174.700 -0.167 0.000 1.313 129 T CA -0.717 61.163 62.100 -0.367 0.000 1.012 129 T CB 1.586 70.363 68.868 -0.152 0.000 1.298 129 T HN 0.242 nan 8.240 nan 0.000 0.502 130 Q N 2.994 122.776 119.800 -0.030 0.000 2.442 130 Q HA 0.202 4.542 4.340 -0.001 0.000 0.244 130 Q C 0.153 176.205 176.000 0.085 0.000 1.302 130 Q CA 0.276 56.089 55.803 0.016 0.000 0.889 130 Q CB -0.097 28.696 28.738 0.091 0.000 1.578 130 Q HN 0.431 nan 8.270 nan 0.000 0.526 131 D N 0.958 121.388 120.400 0.051 0.000 2.398 131 D HA 0.477 5.116 4.640 -0.001 0.000 0.247 131 D C 0.428 176.819 176.300 0.152 0.000 1.227 131 D CA 0.859 54.904 54.000 0.074 0.000 0.980 131 D CB 0.729 41.549 40.800 0.034 0.000 1.106 131 D HN 0.500 nan 8.370 nan 0.000 0.493 132 A N -0.050 122.832 122.820 0.104 0.000 6.076 132 A HA -0.235 4.084 4.320 -0.001 0.000 0.244 132 A C 1.365 178.982 177.584 0.055 0.000 2.254 132 A CA 1.509 53.596 52.037 0.082 0.000 0.704 132 A CB -2.406 16.665 19.000 0.118 0.000 0.977 132 A HN 0.856 nan 8.150 nan 0.000 0.353 133 T N -3.168 111.372 114.554 -0.024 0.000 3.051 133 T HA -0.073 4.277 4.350 -0.001 0.000 0.269 133 T C 1.410 176.081 174.700 -0.049 0.000 1.127 133 T CA 1.923 63.991 62.100 -0.052 0.000 1.107 133 T CB -0.568 68.237 68.868 -0.105 0.000 0.898 133 T HN 0.699 nan 8.240 nan 0.000 0.517 134 H N 1.270 120.348 119.070 0.012 0.000 2.390 134 H HA -0.021 4.534 4.556 -0.001 0.000 0.298 134 H C 2.565 177.891 175.328 -0.004 0.000 1.106 134 H CA 1.647 57.699 56.048 0.007 0.000 1.297 134 H CB -0.709 29.066 29.762 0.022 0.000 1.375 134 H HN 0.605 nan 8.280 nan 0.000 0.509 135 G N 0.652 109.543 108.800 0.152 0.000 2.430 135 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.216 135 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.216 135 G C 1.674 176.622 174.900 0.080 0.000 1.146 135 G CA 0.121 45.314 45.100 0.155 0.000 0.793 135 G HN 0.362 nan 8.290 nan 0.000 0.537 136 N N 1.323 120.057 118.700 0.056 0.000 2.223 136 N HA -0.113 4.627 4.740 -0.001 0.000 0.185 136 N C 2.150 177.651 175.510 -0.015 0.000 1.016 136 N CA 1.366 54.435 53.050 0.031 0.000 0.863 136 N CB -0.205 38.290 38.487 0.012 0.000 0.983 136 N HN 0.406 nan 8.380 nan 0.000 0.429 137 S N 1.030 116.706 115.700 -0.039 0.000 2.906 137 S HA 0.155 4.625 4.470 -0.001 0.000 0.234 137 S C 1.069 175.596 174.600 -0.121 0.000 0.973 137 S CA -0.198 57.970 58.200 -0.054 0.000 1.036 137 S CB -0.850 62.332 63.200 -0.030 0.000 0.798 137 S HN 0.302 nan 8.310 nan 0.000 0.498 138 L N 0.150 121.245 121.223 -0.213 0.000 4.396 138 L HA -0.213 4.126 4.340 -0.001 0.000 0.440 138 L C 0.933 177.435 176.870 -0.613 0.000 1.113 138 L CA 0.940 55.490 54.840 -0.484 0.000 0.975 138 L CB -2.108 39.847 42.059 -0.174 0.000 1.852 138 L HN 0.575 nan 8.230 nan 0.000 1.048 139 S N -0.576 114.908 115.700 -0.359 0.000 3.729 139 S HA 0.202 4.671 4.470 -0.001 0.000 0.235 139 S C 1.336 175.857 174.600 -0.132 0.000 1.367 139 S CA -0.756 57.341 58.200 -0.171 0.000 0.907 139 S CB 0.068 63.251 63.200 -0.028 0.000 1.471 139 S HN 0.271 nan 8.310 nan 0.000 0.476 140 H N 3.326 122.436 119.070 0.066 0.000 2.290 140 H HA 0.128 4.683 4.556 -0.000 0.000 0.306 140 H C 0.620 175.992 175.328 0.074 0.000 1.049 140 H CA 0.861 56.944 56.048 0.058 0.000 1.288 140 H CB -0.201 29.586 29.762 0.042 0.000 1.406 140 H HN 0.474 nan 8.280 nan 0.000 0.515 141 R N 1.390 122.035 120.500 0.242 0.000 3.956 141 R HA 0.378 4.718 4.340 -0.001 0.000 0.237 141 R C -0.988 175.451 176.300 0.232 0.000 1.552 141 R CA -0.131 56.102 56.100 0.222 0.000 1.529 141 R CB 0.375 30.783 30.300 0.180 0.000 1.376 141 R HN -0.036 nan 8.270 nan 0.000 0.733 142 V N 2.072 122.136 119.914 0.249 0.000 2.711 142 V HA 0.193 4.313 4.120 -0.001 0.000 0.304 142 V C -1.599 174.582 176.094 0.145 0.000 1.097 142 V CA -1.525 60.864 62.300 0.148 0.000 0.906 142 V CB 2.547 34.413 31.823 0.072 0.000 1.015 142 V HN 0.311 nan 8.190 nan 0.000 0.427 143 P HA -0.088 nan 4.420 nan 0.000 0.221 143 P C 1.205 178.473 177.300 -0.054 0.000 1.145 143 P CA 1.824 64.803 63.100 -0.203 0.000 0.795 143 P CB 0.326 31.793 31.700 -0.388 0.000 0.775 144 G N -0.564 108.222 108.800 -0.023 0.000 2.257 144 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.267 144 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.267 144 G C 0.324 175.213 174.900 -0.017 0.000 0.984 144 G CA 0.434 45.532 45.100 -0.004 0.000 0.626 144 G HN 0.720 nan 8.290 nan 0.000 0.540 145 S N -0.615 115.059 115.700 -0.042 0.000 2.673 145 S HA 0.511 4.981 4.470 -0.001 0.000 0.256 145 S C 0.805 175.376 174.600 -0.048 0.000 1.141 145 S CA 0.185 58.365 58.200 -0.033 0.000 1.109 145 S CB 0.779 63.964 63.200 -0.025 0.000 1.101 145 S HN 1.004 nan 8.310 nan 0.000 0.471 146 I N 4.924 125.473 120.570 -0.035 0.000 2.454 146 I HA 0.303 4.473 4.170 -0.001 0.000 0.254 146 I C 0.874 176.995 176.117 0.007 0.000 1.156 146 I CA 1.774 63.053 61.300 -0.035 0.000 1.433 146 I CB -0.213 37.767 38.000 -0.033 0.000 1.082 146 I HN 0.801 nan 8.210 nan 0.000 0.432 147 G N 0.235 109.058 108.800 0.038 0.000 2.377 147 G HA2 0.314 4.273 3.960 -0.001 0.000 0.297 147 G HA3 0.314 4.273 3.960 -0.001 0.000 0.297 147 G C -1.355 173.622 174.900 0.127 0.000 1.547 147 G CA -0.464 44.714 45.100 0.130 0.000 0.833 147 G HN 0.318 nan 8.290 nan 0.000 0.583 148 Q N 0.232 120.132 119.800 0.166 0.000 2.584 148 Q HA 0.227 4.567 4.340 -0.001 0.000 0.218 148 Q C 0.408 176.504 176.000 0.159 0.000 1.079 148 Q CA 0.318 56.191 55.803 0.116 0.000 1.008 148 Q CB -0.013 28.751 28.738 0.044 0.000 1.267 148 Q HN 1.643 nan 8.270 nan 0.000 0.586 149 N N -0.786 117.972 118.700 0.097 0.000 2.580 149 N HA -0.267 4.473 4.740 -0.001 0.000 0.301 149 N C -0.025 175.516 175.510 0.052 0.000 1.276 149 N CA 1.253 54.348 53.050 0.075 0.000 0.711 149 N CB -1.022 37.523 38.487 0.096 0.000 0.978 149 N HN 0.728 nan 8.380 nan 0.000 0.538 150 Q N -0.458 119.359 119.800 0.028 0.000 2.290 150 Q HA -0.213 4.127 4.340 -0.001 0.000 0.211 150 Q C 0.414 176.410 176.000 -0.007 0.000 0.991 150 Q CA 1.913 57.721 55.803 0.009 0.000 0.893 150 Q CB -0.042 28.698 28.738 0.003 0.000 0.913 150 Q HN 0.770 nan 8.270 nan 0.000 0.428 151 T N 1.663 116.215 114.554 -0.003 0.000 2.833 151 T HA 0.294 4.643 4.350 -0.001 0.000 0.297 151 T C -2.588 172.102 174.700 -0.018 0.000 1.015 151 T CA -2.482 59.607 62.100 -0.018 0.000 0.963 151 T CB 1.253 70.114 68.868 -0.013 0.000 0.955 151 T HN -0.057 nan 8.240 nan 0.000 0.449 152 P HA 0.191 nan 4.420 nan 0.000 0.267 152 P C 0.839 178.087 177.300 -0.087 0.000 1.200 152 P CA -0.073 62.972 63.100 -0.091 0.000 0.772 152 P CB 0.660 32.264 31.700 -0.160 0.000 0.855 153 G N 2.103 110.858 108.800 -0.075 0.000 3.234 153 G HA2 -0.047 3.913 3.960 -0.001 0.000 0.221 153 G HA3 -0.047 3.913 3.960 -0.001 0.000 0.221 153 G C 0.520 175.367 174.900 -0.088 0.000 1.229 153 G CA -0.114 44.949 45.100 -0.063 0.000 0.909 153 G HN 0.566 nan 8.290 nan 0.000 0.510 154 K N 0.020 120.336 120.400 -0.140 0.000 2.118 154 K HA 0.506 4.825 4.320 -0.001 0.000 0.267 154 K C -0.953 175.510 176.600 -0.227 0.000 0.991 154 K CA -0.672 55.501 56.287 -0.189 0.000 0.916 154 K CB 1.929 34.279 32.500 -0.251 0.000 1.041 154 K HN -0.110 nan 8.250 nan 0.000 0.455 155 V N 5.804 125.618 119.914 -0.168 0.000 2.347 155 V HA 0.323 4.442 4.120 -0.001 0.000 0.280 155 V C -0.984 175.060 176.094 -0.082 0.000 1.021 155 V CA -0.749 61.507 62.300 -0.074 0.000 0.847 155 V CB -0.046 31.757 31.823 -0.033 0.000 0.990 155 V HN 0.670 nan 8.190 nan 0.000 0.444 156 F N 6.340 126.256 119.950 -0.057 0.000 2.604 156 F HA 0.105 4.632 4.527 -0.001 0.000 0.393 156 F C 1.529 177.289 175.800 -0.066 0.000 1.043 156 F CA 0.103 58.071 58.000 -0.054 0.000 1.227 156 F CB 0.184 39.154 39.000 -0.048 0.000 1.016 156 F HN 0.559 nan 8.300 nan 0.000 0.556 157 K N 2.586 123.025 120.400 0.065 0.000 2.144 157 K HA -0.209 4.110 4.320 -0.001 0.000 0.209 157 K C 2.230 178.830 176.600 0.001 0.000 1.047 157 K CA 1.439 57.730 56.287 0.008 0.000 0.927 157 K CB -0.904 31.595 32.500 -0.002 0.000 0.716 157 K HN 0.818 nan 8.250 nan 0.000 0.454 158 G N 1.349 110.177 108.800 0.046 0.000 2.524 158 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.215 158 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.215 158 G C 0.381 175.257 174.900 -0.041 0.000 1.239 158 G CA 0.306 45.404 45.100 -0.004 0.000 0.798 158 G HN 0.248 nan 8.290 nan 0.000 0.557 159 K N 2.068 122.469 120.400 0.002 0.000 2.110 159 K HA -0.062 4.258 4.320 -0.001 0.000 0.246 159 K C 0.145 176.687 176.600 -0.097 0.000 1.338 159 K CA 0.247 56.511 56.287 -0.039 0.000 1.363 159 K CB -0.901 31.624 32.500 0.040 0.000 0.786 159 K HN 0.276 nan 8.250 nan 0.000 0.466 160 K N 3.782 124.088 120.400 -0.157 0.000 2.561 160 K HA -0.049 4.270 4.320 -0.001 0.000 0.280 160 K C 0.828 177.299 176.600 -0.214 0.000 0.975 160 K CA 0.869 57.015 56.287 -0.235 0.000 1.024 160 K CB 0.240 32.566 32.500 -0.289 0.000 0.883 160 K HN 0.654 nan 8.250 nan 0.000 0.496 161 M N -0.420 119.057 119.600 -0.205 0.000 2.708 161 M HA 0.689 5.169 4.480 -0.001 0.000 0.329 161 M C -0.884 175.340 176.300 -0.126 0.000 1.515 161 M CA -1.029 54.175 55.300 -0.161 0.000 1.220 161 M CB 0.837 33.361 32.600 -0.126 0.000 2.193 161 M HN 0.409 nan 8.290 nan 0.000 0.707 162 A N -0.462 122.308 122.820 -0.083 0.000 2.281 162 A HA 0.960 5.280 4.320 -0.001 0.000 0.329 162 A C -0.013 177.576 177.584 0.008 0.000 1.122 162 A CA 0.040 52.065 52.037 -0.021 0.000 0.850 162 A CB 0.935 19.928 19.000 -0.012 0.000 1.207 162 A HN 1.218 nan 8.150 nan 0.000 0.495 163 G N -1.001 107.882 108.800 0.137 0.000 2.393 163 G HA2 0.465 4.424 3.960 -0.001 0.000 0.264 163 G HA3 0.465 4.424 3.960 -0.001 0.000 0.264 163 G C -1.416 173.753 174.900 0.448 0.000 1.221 163 G CA -0.156 45.109 45.100 0.275 0.000 0.912 163 G HN 0.909 nan 8.290 nan 0.000 0.483 164 Q N -0.626 119.332 119.800 0.263 0.000 2.257 164 Q HA 0.876 5.215 4.340 -0.001 0.000 0.262 164 Q C -0.350 175.673 176.000 0.039 0.000 0.997 164 Q CA -0.428 55.386 55.803 0.019 0.000 0.873 164 Q CB 1.798 30.474 28.738 -0.105 0.000 1.312 164 Q HN 0.954 nan 8.270 nan 0.000 0.450 165 M N 1.234 120.831 119.600 -0.005 0.000 3.472 165 M HA 0.688 5.167 4.480 -0.001 0.000 0.293 165 M C -1.100 175.201 176.300 0.002 0.000 1.316 165 M CA 0.782 56.105 55.300 0.037 0.000 0.857 165 M CB 1.190 33.849 32.600 0.097 0.000 1.708 165 M HN 0.846 nan 8.290 nan 0.000 0.505 166 G N 2.350 111.161 108.800 0.020 0.000 2.828 166 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.463 166 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.463 166 G C -0.001 174.896 174.900 -0.005 0.000 1.394 166 G CA 0.697 45.800 45.100 0.005 0.000 0.862 166 G HN 2.246 nan 8.290 nan 0.000 0.540 167 N N -0.652 118.044 118.700 -0.006 0.000 2.828 167 N HA -0.219 4.521 4.740 -0.001 0.000 0.248 167 N C 0.266 175.777 175.510 0.002 0.000 1.044 167 N CA 2.547 55.592 53.050 -0.008 0.000 0.851 167 N CB -0.839 37.635 38.487 -0.022 0.000 1.136 167 N HN 1.246 nan 8.380 nan 0.000 0.572 168 E N 0.825 121.028 120.200 0.005 0.000 2.151 168 E HA 0.269 4.618 4.350 -0.001 0.000 0.275 168 E C -0.159 176.433 176.600 -0.013 0.000 0.936 168 E CA -0.754 55.640 56.400 -0.010 0.000 0.777 168 E CB 1.018 30.691 29.700 -0.045 0.000 1.108 168 E HN 0.258 nan 8.360 nan 0.000 0.401 169 R N 3.364 123.861 120.500 -0.006 0.000 2.442 169 R HA 0.265 4.604 4.340 -0.001 0.000 0.291 169 R C -1.289 175.002 176.300 -0.016 0.000 1.069 169 R CA -0.125 55.974 56.100 -0.002 0.000 1.022 169 R CB 0.612 30.919 30.300 0.010 0.000 0.976 169 R HN 0.301 nan 8.270 nan 0.000 0.443 170 V N 3.172 123.078 119.914 -0.014 0.000 2.733 170 V HA 0.194 4.314 4.120 -0.001 0.000 0.306 170 V C -0.389 175.698 176.094 -0.012 0.000 1.084 170 V CA -0.744 61.543 62.300 -0.021 0.000 0.905 170 V CB 2.035 33.839 31.823 -0.032 0.000 1.010 170 V HN 0.838 nan 8.190 nan 0.000 0.424 171 T N 4.158 118.705 114.554 -0.010 0.000 3.149 171 T HA 0.346 4.695 4.350 -0.001 0.000 0.373 171 T C -0.468 174.227 174.700 -0.008 0.000 1.364 171 T CA -0.216 61.881 62.100 -0.004 0.000 1.110 171 T CB 0.617 69.487 68.868 0.004 0.000 1.127 171 T HN 0.636 nan 8.240 nan 0.000 0.576 172 V N 6.050 125.957 119.914 -0.012 0.000 2.521 172 V HA 0.361 4.481 4.120 -0.001 0.000 0.286 172 V C 0.166 176.254 176.094 -0.010 0.000 1.034 172 V CA 0.217 62.509 62.300 -0.014 0.000 1.045 172 V CB 0.708 32.521 31.823 -0.017 0.000 0.974 172 V HN 0.891 nan 8.190 nan 0.000 0.480 173 Q N 3.778 123.572 119.800 -0.009 0.000 2.180 173 Q HA 0.498 4.837 4.340 -0.001 0.000 0.241 173 Q C 0.397 176.392 176.000 -0.009 0.000 0.970 173 Q CA -0.230 55.570 55.803 -0.005 0.000 0.919 173 Q CB 1.438 30.174 28.738 -0.002 0.000 1.222 173 Q HN 0.917 nan 8.270 nan 0.000 0.482 174 S N 0.428 116.124 115.700 -0.007 0.000 3.572 174 S HA -0.150 4.320 4.470 -0.001 0.000 0.394 174 S C -0.689 173.900 174.600 -0.017 0.000 0.923 174 S CA 0.161 58.355 58.200 -0.010 0.000 1.291 174 S CB -1.254 61.941 63.200 -0.009 0.000 0.914 174 S HN 0.421 nan 8.310 nan 0.000 0.545 175 L N 2.188 123.397 121.223 -0.023 0.000 2.313 175 L HA 0.305 4.645 4.340 -0.001 0.000 0.273 175 L C 0.334 177.176 176.870 -0.046 0.000 1.028 175 L CA -0.724 54.095 54.840 -0.035 0.000 0.871 175 L CB 0.664 42.698 42.059 -0.041 0.000 1.242 175 L HN 0.281 nan 8.230 nan 0.000 0.434 176 D N 2.247 122.623 120.400 -0.041 0.000 2.488 176 D HA 0.020 4.659 4.640 -0.001 0.000 0.238 176 D C 0.022 176.283 176.300 -0.065 0.000 1.138 176 D CA 0.222 54.194 54.000 -0.046 0.000 0.873 176 D CB 2.357 43.134 40.800 -0.038 0.000 1.183 176 D HN 0.066 nan 8.370 nan 0.000 0.458 177 V N 4.085 123.953 119.914 -0.078 0.000 2.339 177 V HA -0.032 4.088 4.120 -0.001 0.000 0.261 177 V C 1.613 177.661 176.094 -0.076 0.000 1.058 177 V CA -0.346 61.890 62.300 -0.105 0.000 0.897 177 V CB 1.056 32.788 31.823 -0.153 0.000 1.052 177 V HN 0.395 nan 8.190 nan 0.000 0.480 178 V N 4.610 124.483 119.914 -0.068 0.000 2.233 178 V HA -0.083 4.036 4.120 -0.001 0.000 0.247 178 V C 1.065 177.130 176.094 -0.048 0.000 1.050 178 V CA 1.974 64.243 62.300 -0.053 0.000 1.010 178 V CB -0.438 31.358 31.823 -0.045 0.000 0.637 178 V HN 0.930 nan 8.190 nan 0.000 0.444 179 R N -1.361 119.108 120.500 -0.051 0.000 2.829 179 R HA 0.389 4.729 4.340 -0.001 0.000 0.283 179 R C -2.044 174.231 176.300 -0.042 0.000 1.013 179 R CA -0.292 55.785 56.100 -0.038 0.000 0.848 179 R CB 1.850 32.135 30.300 -0.024 0.000 1.291 179 R HN 0.040 nan 8.270 nan 0.000 0.496 180 V N 1.235 121.135 119.914 -0.024 0.000 2.277 180 V HA 0.618 4.738 4.120 -0.001 0.000 0.269 180 V C -0.919 175.173 176.094 -0.003 0.000 1.036 180 V CA -0.336 61.954 62.300 -0.016 0.000 0.821 180 V CB 0.720 32.548 31.823 0.009 0.000 1.052 180 V HN 0.760 nan 8.190 nan 0.000 0.462 181 D N 3.244 123.640 120.400 -0.007 0.000 2.648 181 D HA 0.837 5.476 4.640 -0.001 0.000 0.244 181 D C -0.548 175.752 176.300 -0.000 0.000 1.244 181 D CA 0.175 54.175 54.000 -0.000 0.000 0.772 181 D CB 1.960 42.760 40.800 -0.000 0.000 1.379 181 D HN 1.374 nan 8.370 nan 0.000 0.428 182 A N 0.675 123.498 122.820 0.004 0.000 2.306 182 A HA 0.147 4.467 4.320 -0.001 0.000 0.289 182 A C 0.281 177.870 177.584 0.008 0.000 0.993 182 A CA -0.195 51.845 52.037 0.005 0.000 0.548 182 A CB -0.523 18.479 19.000 0.003 0.000 1.524 182 A HN 0.488 nan 8.150 nan 0.000 0.627 183 E N 0.001 120.206 120.200 0.009 0.000 2.118 183 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 183 E C 0.618 177.226 176.600 0.013 0.000 0.992 183 E CA 1.351 57.757 56.400 0.011 0.000 0.804 183 E CB -0.042 29.665 29.700 0.011 0.000 0.741 183 E HN 0.450 nan 8.360 nan 0.000 0.458 184 R N 0.219 120.728 120.500 0.015 0.000 2.919 184 R HA 0.327 4.666 4.340 -0.001 0.000 0.260 184 R C -0.476 175.835 176.300 0.019 0.000 1.067 184 R CA -0.746 55.366 56.100 0.020 0.000 1.003 184 R CB 0.641 30.958 30.300 0.027 0.000 1.192 184 R HN -0.031 nan 8.270 nan 0.000 0.488 185 N N 1.653 120.367 118.700 0.022 0.000 2.396 185 N HA 0.002 4.742 4.740 -0.001 0.000 0.287 185 N C -0.447 175.077 175.510 0.024 0.000 1.316 185 N CA 0.212 53.276 53.050 0.024 0.000 0.972 185 N CB 0.186 38.689 38.487 0.027 0.000 1.341 185 N HN 0.141 nan 8.380 nan 0.000 0.487 186 L N 1.173 122.404 121.223 0.013 0.000 2.216 186 L HA 0.687 5.026 4.340 -0.001 0.000 0.260 186 L C -0.641 176.219 176.870 -0.016 0.000 1.036 186 L CA -1.147 53.694 54.840 0.002 0.000 0.914 186 L CB 0.821 42.879 42.059 -0.003 0.000 1.501 186 L HN 0.251 nan 8.230 nan 0.000 0.485 187 L N 0.601 121.800 121.223 -0.040 0.000 2.422 187 L HA 0.525 4.864 4.340 -0.001 0.000 0.264 187 L C -1.419 175.408 176.870 -0.073 0.000 0.984 187 L CA -0.133 54.659 54.840 -0.079 0.000 0.819 187 L CB 2.018 43.992 42.059 -0.142 0.000 1.330 187 L HN 0.330 nan 8.230 nan 0.000 0.410 188 L N 5.614 126.791 121.223 -0.076 0.000 2.277 188 L HA 0.545 4.884 4.340 -0.001 0.000 0.284 188 L C -0.798 176.027 176.870 -0.074 0.000 1.028 188 L CA -0.784 54.020 54.840 -0.060 0.000 0.835 188 L CB 1.489 43.522 42.059 -0.043 0.000 1.215 188 L HN 0.320 nan 8.230 nan 0.000 0.425 189 V N 3.454 123.327 119.914 -0.069 0.000 2.439 189 V HA 0.219 4.339 4.120 -0.001 0.000 0.282 189 V C 0.418 176.483 176.094 -0.049 0.000 1.039 189 V CA -0.826 61.432 62.300 -0.070 0.000 0.913 189 V CB 1.734 33.514 31.823 -0.071 0.000 0.983 189 V HN 0.633 nan 8.190 nan 0.000 0.460 190 K N 3.460 123.832 120.400 -0.047 0.000 2.401 190 K HA 0.470 4.789 4.320 -0.001 0.000 0.278 190 K C 0.808 177.391 176.600 -0.028 0.000 1.018 190 K CA 1.042 57.309 56.287 -0.034 0.000 0.981 190 K CB 0.197 32.677 32.500 -0.034 0.000 0.933 190 K HN 1.110 nan 8.250 nan 0.000 0.477 191 G N 2.226 111.014 108.800 -0.020 0.000 2.512 191 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.240 191 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.240 191 G C -0.733 174.157 174.900 -0.017 0.000 1.246 191 G CA -0.263 44.827 45.100 -0.016 0.000 0.919 191 G HN 0.971 nan 8.290 nan 0.000 0.577 192 A N -1.539 121.271 122.820 -0.017 0.000 2.350 192 A HA 0.910 5.229 4.320 -0.001 0.000 0.318 192 A C -0.400 177.172 177.584 -0.020 0.000 1.132 192 A CA 0.151 52.178 52.037 -0.017 0.000 0.811 192 A CB 2.086 21.078 19.000 -0.014 0.000 1.313 192 A HN 1.922 nan 8.150 nan 0.000 0.454 193 V N 1.579 121.481 119.914 -0.020 0.000 2.638 193 V HA 0.397 4.517 4.120 -0.001 0.000 0.306 193 V C -2.431 173.654 176.094 -0.016 0.000 1.052 193 V CA -1.432 60.856 62.300 -0.020 0.000 0.885 193 V CB 1.548 33.356 31.823 -0.024 0.000 0.999 193 V HN 0.859 nan 8.190 nan 0.000 0.424 194 P HA 0.376 nan 4.420 nan 0.000 0.267 194 P C 0.335 177.629 177.300 -0.009 0.000 1.201 194 P CA 1.402 64.494 63.100 -0.013 0.000 0.775 194 P CB 0.282 31.973 31.700 -0.014 0.000 0.854 195 G N 0.142 108.938 108.800 -0.007 0.000 2.730 195 G HA2 0.237 4.196 3.960 -0.001 0.000 0.686 195 G HA3 0.237 4.196 3.960 -0.001 0.000 0.686 195 G C -0.407 174.491 174.900 -0.004 0.000 1.343 195 G CA -0.499 44.599 45.100 -0.003 0.000 0.826 195 G HN 0.614 nan 8.290 nan 0.000 0.582 196 A N -0.083 122.736 122.820 -0.002 0.000 2.274 196 A HA 0.917 5.237 4.320 -0.001 0.000 0.297 196 A C 1.144 178.727 177.584 -0.003 0.000 1.191 196 A CA 0.984 53.020 52.037 -0.002 0.000 0.889 196 A CB 0.698 19.698 19.000 -0.001 0.000 1.294 196 A HN 2.336 nan 8.150 nan 0.000 0.506 197 T N -1.168 113.385 114.554 -0.003 0.000 2.930 197 T HA 0.432 4.781 4.350 -0.001 0.000 0.306 197 T C 1.344 176.042 174.700 -0.003 0.000 1.045 197 T CA 1.583 63.681 62.100 -0.004 0.000 1.134 197 T CB -0.008 68.858 68.868 -0.003 0.000 0.961 197 T HN 2.306 nan 8.240 nan 0.000 0.545 198 G N 3.457 112.255 108.800 -0.003 0.000 2.241 198 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.244 198 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.244 198 G C 0.452 175.352 174.900 0.000 0.000 0.998 198 G CA 0.266 45.364 45.100 -0.003 0.000 0.621 198 G HN 0.972 nan 8.290 nan 0.000 0.519 199 S N 0.463 116.164 115.700 0.002 0.000 2.579 199 S HA 0.418 4.888 4.470 -0.001 0.000 0.275 199 S C -0.028 174.576 174.600 0.007 0.000 1.345 199 S CA 0.239 58.444 58.200 0.007 0.000 1.031 199 S CB 1.410 64.614 63.200 0.006 0.000 0.892 199 S HN 0.466 nan 8.310 nan 0.000 0.529 200 D N 1.300 121.710 120.400 0.017 0.000 2.313 200 D HA 0.435 5.075 4.640 -0.001 0.000 0.239 200 D C -0.847 175.456 176.300 0.005 0.000 1.142 200 D CA -0.531 53.476 54.000 0.012 0.000 0.847 200 D CB 0.115 40.942 40.800 0.045 0.000 1.082 200 D HN 0.282 nan 8.370 nan 0.000 0.480 201 L N 2.999 124.214 121.223 -0.013 0.000 2.346 201 L HA 0.666 5.005 4.340 -0.001 0.000 0.274 201 L C -0.419 176.436 176.870 -0.025 0.000 1.007 201 L CA -1.101 53.731 54.840 -0.014 0.000 0.818 201 L CB 1.183 43.232 42.059 -0.017 0.000 1.284 201 L HN 0.391 nan 8.230 nan 0.000 0.424 202 I N 0.500 121.062 120.570 -0.013 0.000 2.707 202 I HA 0.894 5.063 4.170 -0.001 0.000 0.309 202 I C -0.849 175.273 176.117 0.009 0.000 1.001 202 I CA -1.039 60.255 61.300 -0.010 0.000 1.129 202 I CB 2.088 40.088 38.000 -0.000 0.000 1.308 202 I HN 0.441 nan 8.210 nan 0.000 0.466 203 V N 3.835 123.773 119.914 0.040 0.000 2.815 203 V HA 0.616 4.736 4.120 -0.001 0.000 0.314 203 V C -0.265 175.897 176.094 0.112 0.000 1.064 203 V CA -0.691 61.648 62.300 0.064 0.000 0.952 203 V CB 1.749 33.620 31.823 0.080 0.000 1.020 203 V HN 0.853 nan 8.190 nan 0.000 0.439 204 K N 3.455 123.916 120.400 0.103 0.000 2.561 204 K HA 0.425 4.745 4.320 -0.001 0.000 0.254 204 K C -3.103 173.556 176.600 0.099 0.000 0.942 204 K CA -1.756 54.595 56.287 0.106 0.000 0.818 204 K CB 2.814 35.358 32.500 0.072 0.000 1.306 204 K HN 0.341 nan 8.250 nan 0.000 0.435 205 P HA -0.067 nan 4.420 nan 0.000 0.258 205 P C -0.906 176.432 177.300 0.062 0.000 1.187 205 P CA 0.234 63.390 63.100 0.093 0.000 0.767 205 P CB 0.553 32.305 31.700 0.086 0.000 0.770 206 A N 4.285 127.133 122.820 0.046 0.000 2.581 206 A HA -0.044 4.276 4.320 -0.001 0.000 0.257 206 A C 1.725 179.329 177.584 0.032 0.000 1.022 206 A CA 0.395 52.451 52.037 0.031 0.000 0.812 206 A CB -0.604 18.408 19.000 0.020 0.000 0.918 206 A HN 0.593 nan 8.150 nan 0.000 0.516 207 V N 1.109 121.041 119.914 0.031 0.000 2.392 207 V HA -0.099 4.021 4.120 -0.001 0.000 0.249 207 V C 0.808 176.917 176.094 0.024 0.000 1.059 207 V CA 2.000 64.318 62.300 0.030 0.000 1.051 207 V CB -1.214 30.625 31.823 0.026 0.000 0.658 207 V HN 1.013 nan 8.190 nan 0.000 0.455 208 K N 0.010 120.421 120.400 0.018 0.000 2.615 208 K HA 0.822 5.142 4.320 -0.001 0.000 0.249 208 K C -0.841 175.766 176.600 0.010 0.000 0.977 208 K CA -0.073 56.223 56.287 0.014 0.000 0.833 208 K CB 1.996 34.502 32.500 0.011 0.000 1.208 208 K HN 0.350 nan 8.250 nan 0.000 0.443 209 A N 0.000 122.826 122.820 0.010 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 209 A CA 0.000 52.041 52.037 0.006 0.000 0.836 209 A CB 0.000 19.004 19.000 0.007 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486