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 2qbc_1_D 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 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.622 32.600 0.036 0.000 1.302 2 I N 0.638 121.219 120.570 0.019 0.000 3.112 2 I HA 0.723 4.893 4.170 -0.000 0.000 0.284 2 I C 0.523 176.573 176.117 -0.112 0.000 1.227 2 I CA 0.657 61.942 61.300 -0.025 0.000 1.369 2 I CB -0.200 37.694 38.000 -0.176 0.000 1.376 2 I HN 0.755 nan 8.210 nan 0.000 0.608 3 G N 3.496 112.144 108.800 -0.254 0.000 2.820 3 G HA2 0.702 4.662 3.960 -0.000 0.000 0.291 3 G HA3 0.702 4.662 3.960 -0.000 0.000 0.291 3 G C -0.957 173.586 174.900 -0.596 0.000 1.323 3 G CA -0.856 44.210 45.100 -0.056 0.000 1.055 3 G HN 0.532 nan 8.290 nan 0.000 0.520 4 L N -0.335 120.833 121.223 -0.092 0.000 2.323 4 L HA 0.532 4.872 4.340 -0.000 0.000 0.265 4 L C -0.195 176.713 176.870 0.062 0.000 1.012 4 L CA -0.925 53.825 54.840 -0.150 0.000 0.820 4 L CB 1.733 43.675 42.059 -0.196 0.000 1.334 4 L HN 0.195 nan 8.230 nan 0.000 0.427 5 V N 1.363 121.263 119.914 -0.024 0.000 2.364 5 V HA 0.717 4.837 4.120 -0.000 0.000 0.272 5 V C 0.672 176.659 176.094 -0.178 0.000 1.036 5 V CA -0.328 61.857 62.300 -0.192 0.000 0.880 5 V CB 0.956 32.449 31.823 -0.550 0.000 0.991 5 V HN 0.959 nan 8.190 nan 0.000 0.460 6 G N 3.747 112.464 108.800 -0.139 0.000 3.075 6 G HA2 0.676 4.636 3.960 -0.000 0.000 0.253 6 G HA3 0.676 4.636 3.960 -0.000 0.000 0.253 6 G C -0.986 173.856 174.900 -0.098 0.000 1.353 6 G CA -0.710 44.339 45.100 -0.086 0.000 1.051 6 G HN 0.583 nan 8.290 nan 0.000 0.553 7 K N 0.279 120.648 120.400 -0.051 0.000 2.578 7 K HA 0.367 4.687 4.320 -0.000 0.000 0.250 7 K C -0.679 175.908 176.600 -0.020 0.000 0.955 7 K CA -0.725 55.540 56.287 -0.036 0.000 0.825 7 K CB 1.642 34.131 32.500 -0.018 0.000 1.151 7 K HN 0.385 nan 8.250 nan 0.000 0.432 8 K N 2.402 122.791 120.400 -0.019 0.000 2.489 8 K HA 0.104 4.424 4.320 -0.000 0.000 0.278 8 K C -0.564 176.032 176.600 -0.007 0.000 1.000 8 K CA 0.322 56.601 56.287 -0.013 0.000 1.012 8 K CB 0.798 33.291 32.500 -0.013 0.000 0.903 8 K HN 0.302 nan 8.250 nan 0.000 0.485 9 V N 3.615 123.525 119.914 -0.006 0.000 5.679 9 V HA 0.271 4.391 4.120 -0.000 0.000 0.462 9 V C -0.383 175.710 176.094 -0.002 0.000 1.436 9 V CA 0.365 62.664 62.300 -0.002 0.000 2.513 9 V CB -0.264 31.560 31.823 0.001 0.000 0.134 9 V HN 0.936 nan 8.190 nan 0.000 0.486 10 G N 1.414 110.211 108.800 -0.005 0.000 3.356 10 G HA2 0.720 4.680 3.960 -0.000 0.000 0.178 10 G HA3 0.720 4.680 3.960 -0.000 0.000 0.178 10 G C 0.032 174.927 174.900 -0.008 0.000 1.130 10 G CA -0.358 44.738 45.100 -0.007 0.000 0.800 10 G HN 0.828 nan 8.290 nan 0.000 0.669 11 M N 0.453 120.044 119.600 -0.014 0.000 4.014 11 M HA -0.081 4.399 4.480 -0.000 0.000 0.157 11 M C -0.868 175.422 176.300 -0.016 0.000 1.527 11 M CA 0.284 55.574 55.300 -0.018 0.000 1.087 11 M CB -2.497 30.094 32.600 -0.015 0.000 1.343 11 M HN 0.685 nan 8.290 nan 0.000 0.231 12 T N 2.583 117.122 114.554 -0.024 0.000 2.886 12 T HA 0.581 4.931 4.350 -0.000 0.000 0.330 12 T C -0.358 174.309 174.700 -0.054 0.000 1.488 12 T CA -1.221 60.867 62.100 -0.021 0.000 1.054 12 T CB 2.383 71.252 68.868 0.002 0.000 1.348 12 T HN 0.627 nan 8.240 nan 0.000 0.489 13 R N 1.894 122.346 120.500 -0.080 0.000 2.221 13 R HA 0.625 4.965 4.340 -0.000 0.000 0.327 13 R C -0.517 175.672 176.300 -0.185 0.000 1.033 13 R CA -0.659 55.309 56.100 -0.220 0.000 0.887 13 R CB 0.631 30.689 30.300 -0.404 0.000 1.057 13 R HN 0.695 nan 8.270 nan 0.000 0.455 14 I N 4.914 125.385 120.570 -0.164 0.000 2.377 14 I HA 0.236 4.406 4.170 -0.000 0.000 0.282 14 I C -0.787 175.312 176.117 -0.030 0.000 1.091 14 I CA -1.111 60.176 61.300 -0.022 0.000 1.207 14 I CB 0.072 38.070 38.000 -0.003 0.000 1.429 14 I HN 0.529 nan 8.210 nan 0.000 0.491 15 F N 4.212 124.161 119.950 -0.002 0.000 2.657 15 F HA 0.044 4.571 4.527 -0.000 0.000 0.347 15 F C 1.226 177.024 175.800 -0.002 0.000 1.180 15 F CA 0.577 58.576 58.000 -0.002 0.000 1.383 15 F CB 0.160 39.159 39.000 -0.002 0.000 1.077 15 F HN 0.301 nan 8.300 nan 0.000 0.622 16 T N 0.821 115.482 114.554 0.178 0.000 2.912 16 T HA 0.253 4.603 4.350 -0.000 0.000 0.288 16 T C 0.826 175.581 174.700 0.092 0.000 1.030 16 T CA -0.617 61.542 62.100 0.098 0.000 1.020 16 T CB 1.702 70.600 68.868 0.051 0.000 1.056 16 T HN 0.577 nan 8.240 nan 0.000 0.480 17 E N 1.128 121.363 120.200 0.059 0.000 2.209 17 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 17 E C 1.091 177.714 176.600 0.037 0.000 0.993 17 E CA 1.854 58.279 56.400 0.042 0.000 0.819 17 E CB -0.364 29.352 29.700 0.028 0.000 0.745 17 E HN 0.731 nan 8.360 nan 0.000 0.477 18 D N 0.119 120.542 120.400 0.038 0.000 2.277 18 D HA 0.051 4.691 4.640 -0.000 0.000 0.208 18 D C 1.228 177.552 176.300 0.041 0.000 0.962 18 D CA 0.800 54.819 54.000 0.031 0.000 0.865 18 D CB -0.035 40.780 40.800 0.024 0.000 0.939 18 D HN 0.361 nan 8.370 nan 0.000 0.510 19 G N -0.837 108.001 108.800 0.063 0.000 2.327 19 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.159 19 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.159 19 G C -0.544 174.408 174.900 0.087 0.000 1.056 19 G CA -0.181 44.970 45.100 0.086 0.000 0.751 19 G HN 0.344 nan 8.290 nan 0.000 0.488 20 V N 0.290 120.251 119.914 0.078 0.000 2.577 20 V HA 0.747 4.867 4.120 -0.000 0.000 0.303 20 V C 0.495 176.568 176.094 -0.035 0.000 1.042 20 V CA -0.417 61.897 62.300 0.024 0.000 0.872 20 V CB 1.880 33.705 31.823 0.002 0.000 0.998 20 V HN 0.506 nan 8.190 nan 0.000 0.423 21 S N 5.050 120.665 115.700 -0.142 0.000 2.513 21 S HA 0.651 5.121 4.470 -0.000 0.000 0.276 21 S C -0.452 174.005 174.600 -0.238 0.000 1.254 21 S CA -0.383 57.586 58.200 -0.384 0.000 1.053 21 S CB 0.125 63.000 63.200 -0.541 0.000 0.958 21 S HN 0.515 nan 8.310 nan 0.000 0.491 22 I N 6.902 127.337 120.570 -0.226 0.000 2.355 22 I HA 0.334 4.504 4.170 -0.000 0.000 0.288 22 I C -2.326 173.714 176.117 -0.129 0.000 0.999 22 I CA -2.520 58.699 61.300 -0.135 0.000 1.163 22 I CB 1.900 39.849 38.000 -0.085 0.000 1.316 22 I HN 0.402 nan 8.210 nan 0.000 0.454 23 P HA 0.140 nan 4.420 nan 0.000 0.271 23 P C -0.932 176.329 177.300 -0.064 0.000 1.216 23 P CA -0.042 63.007 63.100 -0.084 0.000 0.771 23 P CB 0.999 32.658 31.700 -0.068 0.000 0.864 24 V N 2.788 122.670 119.914 -0.055 0.000 2.924 24 V HA 0.409 4.529 4.120 -0.000 0.000 0.300 24 V C -1.025 175.050 176.094 -0.032 0.000 1.227 24 V CA -0.286 61.989 62.300 -0.042 0.000 0.954 24 V CB 2.302 34.102 31.823 -0.038 0.000 1.055 24 V HN 0.426 nan 8.190 nan 0.000 0.429 25 T N 5.233 119.770 114.554 -0.029 0.000 2.907 25 T HA 0.580 4.930 4.350 -0.000 0.000 0.284 25 T C -0.343 174.347 174.700 -0.017 0.000 1.004 25 T CA -0.315 61.771 62.100 -0.023 0.000 1.063 25 T CB 1.532 70.385 68.868 -0.024 0.000 0.992 25 T HN 0.729 nan 8.240 nan 0.000 0.483 26 V N 4.527 124.434 119.914 -0.011 0.000 2.259 26 V HA 0.327 4.447 4.120 -0.000 0.000 0.267 26 V C 0.158 176.249 176.094 -0.004 0.000 1.051 26 V CA -0.625 61.672 62.300 -0.005 0.000 0.830 26 V CB -0.443 31.379 31.823 -0.001 0.000 1.080 26 V HN 0.718 nan 8.190 nan 0.000 0.467 27 I N 3.183 123.752 120.570 -0.003 0.000 2.472 27 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 27 I C 0.413 176.535 176.117 0.007 0.000 1.016 27 I CA -0.119 61.181 61.300 -0.001 0.000 1.348 27 I CB 1.075 39.077 38.000 0.003 0.000 1.417 27 I HN 0.563 nan 8.210 nan 0.000 0.521 28 E N 5.380 125.581 120.200 0.001 0.000 2.185 28 E HA 0.393 4.743 4.350 -0.000 0.000 0.261 28 E C -1.565 175.032 176.600 -0.005 0.000 0.879 28 E CA -0.595 55.806 56.400 0.002 0.000 0.756 28 E CB 1.708 31.408 29.700 -0.000 0.000 1.152 28 E HN 0.421 nan 8.360 nan 0.000 0.416 29 V N 5.569 125.484 119.914 0.001 0.000 2.240 29 V HA 0.126 4.246 4.120 -0.000 0.000 0.265 29 V C -0.075 176.008 176.094 -0.019 0.000 1.073 29 V CA -0.437 61.854 62.300 -0.016 0.000 0.857 29 V CB 0.612 32.425 31.823 -0.016 0.000 1.114 29 V HN 0.718 nan 8.190 nan 0.000 0.469 30 E N 4.189 124.382 120.200 -0.012 0.000 2.773 30 E HA 0.491 4.841 4.350 -0.000 0.000 0.302 30 E C 0.784 177.382 176.600 -0.003 0.000 1.574 30 E CA 0.342 56.740 56.400 -0.004 0.000 1.775 30 E CB 0.006 29.710 29.700 0.007 0.000 1.413 30 E HN 0.880 nan 8.360 nan 0.000 0.471 31 A N 2.118 124.926 122.820 -0.020 0.000 2.423 31 A HA -0.191 4.129 4.320 -0.000 0.000 0.682 31 A C -0.624 176.958 177.584 -0.003 0.000 0.145 31 A CA -0.208 51.816 52.037 -0.023 0.000 0.058 31 A CB -0.638 18.356 19.000 -0.009 0.000 3.950 31 A HN 0.499 nan 8.150 nan 0.000 0.545 32 N N 1.458 120.146 118.700 -0.021 0.000 3.044 32 N HA 0.381 5.121 4.740 -0.000 0.000 0.254 32 N C 0.028 175.564 175.510 0.043 0.000 1.253 32 N CA -0.164 52.900 53.050 0.023 0.000 0.944 32 N CB 0.910 39.378 38.487 -0.030 0.000 1.217 32 N HN 0.725 nan 8.380 nan 0.000 0.498 33 R N -0.430 120.116 120.500 0.076 0.000 2.399 33 R HA 0.152 4.492 4.340 -0.000 0.000 0.324 33 R C 0.186 176.562 176.300 0.127 0.000 1.030 33 R CA -0.560 55.591 56.100 0.084 0.000 0.984 33 R CB 0.154 30.504 30.300 0.083 0.000 0.961 33 R HN 0.094 nan 8.270 nan 0.000 0.433 34 V N 4.769 124.743 119.914 0.101 0.000 2.539 34 V HA -0.094 4.026 4.120 -0.000 0.000 0.300 34 V C 1.051 177.234 176.094 0.147 0.000 1.019 34 V CA 1.046 63.419 62.300 0.121 0.000 1.160 34 V CB 0.546 32.416 31.823 0.079 0.000 0.901 34 V HN 1.034 nan 8.190 nan 0.000 0.481 35 T N 3.621 118.286 114.554 0.185 0.000 3.043 35 T HA 0.139 4.489 4.350 -0.000 0.000 0.263 35 T C 0.459 175.237 174.700 0.131 0.000 1.094 35 T CA 0.822 63.046 62.100 0.206 0.000 1.127 35 T CB -0.268 68.753 68.868 0.256 0.000 0.905 35 T HN 1.258 nan 8.240 nan 0.000 0.490 36 Q N -0.596 119.268 119.800 0.106 0.000 2.872 36 Q HA 0.444 4.784 4.340 -0.000 0.000 0.221 36 Q C -2.137 173.891 176.000 0.046 0.000 0.998 36 Q CA -0.796 55.037 55.803 0.049 0.000 1.078 36 Q CB 0.557 29.295 28.738 -0.001 0.000 1.890 36 Q HN 0.012 nan 8.270 nan 0.000 0.512 37 V N 3.090 123.016 119.914 0.020 0.000 2.607 37 V HA 0.373 4.493 4.120 -0.000 0.000 0.289 37 V C -0.135 175.930 176.094 -0.049 0.000 1.053 37 V CA -0.363 61.936 62.300 -0.002 0.000 0.996 37 V CB 1.392 33.214 31.823 -0.001 0.000 0.995 37 V HN 0.675 nan 8.190 nan 0.000 0.476 38 K N 3.146 123.481 120.400 -0.108 0.000 2.292 38 K HA 0.294 4.614 4.320 -0.000 0.000 0.270 38 K C -0.569 175.868 176.600 -0.271 0.000 1.062 38 K CA -0.609 55.540 56.287 -0.230 0.000 0.916 38 K CB 1.021 33.269 32.500 -0.420 0.000 1.166 38 K HN 0.736 nan 8.250 nan 0.000 0.458 39 D N 2.579 122.873 120.400 -0.176 0.000 2.449 39 D HA -0.060 4.580 4.640 -0.000 0.000 0.236 39 D C 0.765 176.968 176.300 -0.161 0.000 1.149 39 D CA -0.311 53.611 54.000 -0.130 0.000 0.878 39 D CB 0.831 41.587 40.800 -0.074 0.000 1.198 39 D HN 0.305 nan 8.370 nan 0.000 0.446 40 L N 1.650 122.814 121.223 -0.098 0.000 2.599 40 L HA 0.373 4.713 4.340 -0.000 0.000 0.230 40 L C 1.382 178.243 176.870 -0.014 0.000 1.141 40 L CA 0.682 55.489 54.840 -0.054 0.000 0.877 40 L CB -0.994 41.056 42.059 -0.015 0.000 1.009 40 L HN 0.387 nan 8.230 nan 0.000 0.447 41 A N -0.681 122.126 122.820 -0.023 0.000 2.498 41 A HA 0.240 4.560 4.320 -0.000 0.000 0.238 41 A C 1.647 179.227 177.584 -0.006 0.000 1.225 41 A CA 0.241 52.275 52.037 -0.005 0.000 0.978 41 A CB -0.183 18.815 19.000 -0.004 0.000 1.142 41 A HN 0.367 nan 8.150 nan 0.000 0.552 42 N N -0.346 118.340 118.700 -0.024 0.000 2.197 42 N HA 0.114 4.854 4.740 -0.000 0.000 0.201 42 N C 0.302 175.804 175.510 -0.014 0.000 1.148 42 N CA 1.252 54.290 53.050 -0.020 0.000 0.883 42 N CB 0.482 38.950 38.487 -0.032 0.000 1.012 42 N HN 0.399 nan 8.380 nan 0.000 0.507 43 D N -2.361 118.023 120.400 -0.025 0.000 2.559 43 D HA 0.340 4.980 4.640 -0.000 0.000 0.296 43 D C 0.769 177.169 176.300 0.167 0.000 1.118 43 D CA 0.640 54.657 54.000 0.030 0.000 0.967 43 D CB 0.625 41.322 40.800 -0.172 0.000 1.607 43 D HN 0.085 nan 8.370 nan 0.000 0.493 44 G N -0.236 108.641 108.800 0.128 0.000 2.173 44 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.142 44 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.142 44 G C -0.388 174.719 174.900 0.345 0.000 1.019 44 G CA -0.068 45.163 45.100 0.218 0.000 0.699 44 G HN 0.373 nan 8.290 nan 0.000 0.495 45 Y N -2.423 117.885 120.300 0.014 0.000 2.779 45 Y HA 0.808 5.358 4.550 -0.000 0.000 0.340 45 Y C -0.763 175.151 175.900 0.023 0.000 1.252 45 Y CA -2.365 55.746 58.100 0.018 0.000 1.072 45 Y CB 0.459 38.930 38.460 0.017 0.000 1.343 45 Y HN -0.018 nan 8.280 nan 0.000 0.450 46 R N 1.692 122.241 120.500 0.080 0.000 2.280 46 R HA 0.839 5.179 4.340 -0.000 0.000 0.326 46 R C -0.953 175.382 176.300 0.058 0.000 1.080 46 R CA -0.256 55.843 56.100 -0.002 0.000 1.002 46 R CB 0.691 31.016 30.300 0.041 0.000 1.136 46 R HN 0.944 nan 8.270 nan 0.000 0.509 47 A N 3.185 125.973 122.820 -0.053 0.000 2.569 47 A HA 0.762 5.082 4.320 -0.000 0.000 0.290 47 A C -1.206 176.408 177.584 0.049 0.000 1.136 47 A CA -0.771 51.315 52.037 0.082 0.000 0.710 47 A CB 1.996 21.143 19.000 0.245 0.000 1.303 47 A HN 0.650 nan 8.150 nan 0.000 0.413 48 I N 0.174 120.830 120.570 0.143 0.000 2.571 48 I HA 0.423 4.593 4.170 -0.000 0.000 0.289 48 I C -0.794 175.457 176.117 0.225 0.000 1.115 48 I CA -0.262 61.122 61.300 0.140 0.000 1.045 48 I CB 1.749 39.816 38.000 0.112 0.000 1.238 48 I HN 0.856 nan 8.210 nan 0.000 0.424 49 Q N 6.478 126.386 119.800 0.180 0.000 2.235 49 Q HA 0.674 5.014 4.340 -0.000 0.000 0.250 49 Q C -1.280 174.865 176.000 0.243 0.000 0.909 49 Q CA -0.585 55.343 55.803 0.209 0.000 0.910 49 Q CB 2.044 30.869 28.738 0.144 0.000 1.223 49 Q HN 0.658 nan 8.270 nan 0.000 0.432 50 V N -0.074 120.035 119.914 0.325 0.000 3.103 50 V HA 0.840 4.960 4.120 -0.000 0.000 0.311 50 V C -0.985 175.358 176.094 0.415 0.000 1.322 50 V CA -0.402 62.096 62.300 0.331 0.000 1.063 50 V CB 2.097 34.110 31.823 0.317 0.000 1.090 50 V HN 0.877 nan 8.190 nan 0.000 0.462 51 T N -0.413 114.383 114.554 0.404 0.000 2.762 51 T HA 0.712 5.062 4.350 -0.000 0.000 0.301 51 T C -0.131 174.780 174.700 0.351 0.000 1.299 51 T CA 0.340 62.732 62.100 0.486 0.000 1.005 51 T CB 1.750 70.869 68.868 0.420 0.000 1.377 51 T HN 0.954 nan 8.240 nan 0.000 0.504 52 T N -0.778 113.979 114.554 0.337 0.000 3.200 52 T HA 0.280 4.630 4.350 -0.000 0.000 0.259 52 T C 1.123 175.905 174.700 0.136 0.000 0.855 52 T CA 0.313 62.516 62.100 0.172 0.000 0.865 52 T CB 0.109 69.030 68.868 0.088 0.000 1.270 52 T HN 0.753 nan 8.240 nan 0.000 0.563 53 G N 1.276 110.193 108.800 0.194 0.000 2.735 53 G HA2 0.606 4.566 3.960 -0.000 0.000 0.192 53 G HA3 0.606 4.566 3.960 -0.000 0.000 0.192 53 G C -0.413 174.533 174.900 0.076 0.000 1.547 53 G CA 0.126 45.306 45.100 0.133 0.000 1.080 53 G HN 0.795 nan 8.290 nan 0.000 0.569 54 A N -1.057 121.797 122.820 0.057 0.000 2.364 54 A HA 0.470 4.790 4.320 -0.000 0.000 0.303 54 A C -0.175 177.414 177.584 0.009 0.000 1.078 54 A CA -0.619 51.418 52.037 -0.000 0.000 0.970 54 A CB 0.454 19.445 19.000 -0.014 0.000 1.497 54 A HN 0.336 nan 8.150 nan 0.000 0.376 55 K N 1.308 121.715 120.400 0.012 0.000 2.494 55 K HA -0.011 4.309 4.320 -0.000 0.000 0.273 55 K C 0.929 177.534 176.600 0.009 0.000 0.970 55 K CA 0.545 56.850 56.287 0.029 0.000 0.963 55 K CB 0.602 33.134 32.500 0.053 0.000 0.913 55 K HN 0.804 nan 8.250 nan 0.000 0.502 56 K N 0.995 121.406 120.400 0.018 0.000 2.836 56 K HA 0.121 4.441 4.320 -0.000 0.000 0.236 56 K C 0.489 177.094 176.600 0.008 0.000 1.015 56 K CA 0.671 56.965 56.287 0.011 0.000 1.194 56 K CB -0.246 32.263 32.500 0.015 0.000 1.002 56 K HN 0.564 nan 8.250 nan 0.000 0.479 57 A N 0.444 123.267 122.820 0.005 0.000 2.774 57 A HA -0.289 4.031 4.320 -0.000 0.000 0.290 57 A C 0.679 178.272 177.584 0.016 0.000 1.484 57 A CA 1.579 53.620 52.037 0.007 0.000 0.863 57 A CB -1.885 17.113 19.000 -0.003 0.000 0.989 57 A HN 0.794 nan 8.150 nan 0.000 0.554 58 N N -1.632 117.080 118.700 0.021 0.000 2.979 58 N HA 0.069 4.809 4.740 -0.000 0.000 0.247 58 N C 1.317 176.842 175.510 0.025 0.000 1.012 58 N CA 0.084 53.146 53.050 0.020 0.000 1.061 58 N CB 0.121 38.618 38.487 0.016 0.000 1.677 58 N HN 0.433 nan 8.380 nan 0.000 0.558 59 R N 1.892 122.408 120.500 0.027 0.000 2.339 59 R HA 0.082 4.422 4.340 -0.000 0.000 0.199 59 R C 0.045 176.368 176.300 0.037 0.000 1.018 59 R CA 0.179 56.295 56.100 0.027 0.000 1.036 59 R CB -0.299 30.017 30.300 0.027 0.000 0.899 59 R HN 0.095 nan 8.270 nan 0.000 0.473 60 V N 2.214 122.159 119.914 0.051 0.000 2.326 60 V HA 0.041 4.161 4.120 -0.000 0.000 0.249 60 V C 1.059 177.192 176.094 0.065 0.000 1.114 60 V CA -0.682 61.666 62.300 0.080 0.000 1.028 60 V CB -0.212 31.678 31.823 0.110 0.000 1.170 60 V HN 0.147 nan 8.190 nan 0.000 0.494 61 T N 1.749 116.329 114.554 0.044 0.000 2.906 61 T HA 0.106 4.456 4.350 -0.000 0.000 0.320 61 T C 1.113 175.840 174.700 0.044 0.000 1.088 61 T CA -0.015 62.102 62.100 0.030 0.000 1.120 61 T CB 0.776 69.649 68.868 0.008 0.000 1.000 61 T HN 0.579 nan 8.240 nan 0.000 0.550 62 K N 2.147 122.568 120.400 0.036 0.000 2.063 62 K HA 0.014 4.334 4.320 -0.000 0.000 0.208 62 K C -0.677 175.949 176.600 0.044 0.000 1.048 62 K CA 1.429 57.742 56.287 0.044 0.000 0.928 62 K CB -1.480 31.038 32.500 0.031 0.000 0.713 62 K HN 0.507 nan 8.250 nan 0.000 0.442 63 P HA -0.139 nan 4.420 nan 0.000 0.226 63 P C 0.467 177.766 177.300 -0.002 0.000 1.146 63 P CA 1.210 64.316 63.100 0.010 0.000 0.773 63 P CB 0.148 31.843 31.700 -0.008 0.000 0.772 64 E N -1.002 119.201 120.200 0.004 0.000 2.099 64 E HA 0.059 4.409 4.350 -0.000 0.000 0.191 64 E C 2.073 178.729 176.600 0.092 0.000 0.962 64 E CA 0.536 56.911 56.400 -0.041 0.000 0.826 64 E CB -0.351 29.353 29.700 0.006 0.000 0.788 64 E HN 0.059 nan 8.360 nan 0.000 0.461 65 A N 0.957 123.906 122.820 0.216 0.000 1.969 65 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 65 A C 2.277 180.001 177.584 0.233 0.000 1.169 65 A CA 1.614 53.842 52.037 0.319 0.000 0.635 65 A CB -0.926 18.183 19.000 0.181 0.000 0.810 65 A HN 0.351 nan 8.150 nan 0.000 0.445 66 G N -1.483 107.397 108.800 0.133 0.000 2.402 66 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 66 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 66 G C 1.606 176.556 174.900 0.084 0.000 1.162 66 G CA 1.135 46.289 45.100 0.090 0.000 0.777 66 G HN 0.692 nan 8.290 nan 0.000 0.539 67 H N -0.291 118.753 119.070 -0.044 0.000 2.457 67 H HA 0.070 4.626 4.556 -0.000 0.000 0.294 67 H C 2.025 177.300 175.328 -0.089 0.000 1.064 67 H CA 0.816 56.795 56.048 -0.115 0.000 1.330 67 H CB -0.178 29.444 29.762 -0.235 0.000 1.395 67 H HN 0.436 nan 8.280 nan 0.000 0.541 68 F N 0.423 120.467 119.950 0.157 0.000 2.118 68 F HA -0.035 4.492 4.527 -0.000 0.000 0.293 68 F C 2.986 178.804 175.800 0.031 0.000 1.102 68 F CA 0.748 58.812 58.000 0.107 0.000 1.247 68 F CB -0.261 38.789 39.000 0.084 0.000 1.017 68 F HN 0.208 nan 8.300 nan 0.000 0.475 69 A N 0.020 122.981 122.820 0.234 0.000 1.948 69 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 69 A C 2.205 179.823 177.584 0.057 0.000 1.177 69 A CA 1.691 53.797 52.037 0.114 0.000 0.636 69 A CB -0.737 18.313 19.000 0.083 0.000 0.815 69 A HN 0.190 nan 8.150 nan 0.000 0.449 70 K N -0.114 120.296 120.400 0.016 0.000 2.218 70 K HA -0.119 4.201 4.320 -0.000 0.000 0.205 70 K C 1.001 177.582 176.600 -0.032 0.000 1.046 70 K CA 1.404 57.666 56.287 -0.041 0.000 0.933 70 K CB -0.416 32.005 32.500 -0.131 0.000 0.728 70 K HN 0.550 nan 8.250 nan 0.000 0.454 71 A N -1.152 121.670 122.820 0.003 0.000 3.822 71 A HA 0.567 4.887 4.320 -0.000 0.000 0.181 71 A C 0.406 178.034 177.584 0.075 0.000 0.902 71 A CA 0.034 52.090 52.037 0.031 0.000 0.825 71 A CB -0.074 18.944 19.000 0.030 0.000 1.447 71 A HN 0.132 nan 8.150 nan 0.000 0.732 72 G N 0.454 109.311 108.800 0.094 0.000 3.197 72 G HA2 0.425 4.385 3.960 -0.000 0.000 0.257 72 G HA3 0.425 4.385 3.960 -0.000 0.000 0.257 72 G C 0.343 175.305 174.900 0.104 0.000 0.835 72 G CA 0.467 45.618 45.100 0.084 0.000 2.001 72 G HN 1.218 nan 8.290 nan 0.000 0.625 73 V N 0.246 120.233 119.914 0.122 0.000 2.902 73 V HA 0.062 4.182 4.120 -0.000 0.000 0.297 73 V C 0.609 176.638 176.094 -0.108 0.000 1.230 73 V CA 1.359 63.709 62.300 0.085 0.000 1.344 73 V CB 0.870 32.748 31.823 0.092 0.000 0.889 73 V HN 0.794 nan 8.190 nan 0.000 0.515 74 E N 4.064 124.021 120.200 -0.406 0.000 2.982 74 E HA 0.408 4.758 4.350 -0.000 0.000 0.153 74 E C -0.039 176.220 176.600 -0.569 0.000 0.973 74 E CA 0.394 56.584 56.400 -0.349 0.000 1.470 74 E CB 0.058 29.662 29.700 -0.159 0.000 0.986 74 E HN 1.811 nan 8.360 nan 0.000 0.358 75 A N -0.356 121.807 122.820 -1.095 0.000 6.182 75 A HA 0.132 4.452 4.320 -0.000 0.000 0.285 75 A C 0.778 178.024 177.584 -0.563 0.000 1.979 75 A CA 1.029 52.497 52.037 -0.949 0.000 0.740 75 A CB -1.462 17.347 19.000 -0.319 0.000 1.172 75 A HN 1.338 nan 8.150 nan 0.000 0.388 76 G N -3.518 105.243 108.800 -0.065 0.000 2.317 76 G HA2 0.460 4.420 3.960 -0.000 0.000 0.445 76 G HA3 0.460 4.420 3.960 -0.000 0.000 0.445 76 G C 0.004 175.032 174.900 0.214 0.000 1.486 76 G CA 0.575 45.761 45.100 0.145 0.000 0.991 76 G HN 1.228 nan 8.290 nan 0.000 0.660 77 R N 0.099 120.746 120.500 0.245 0.000 2.115 77 R HA 0.141 4.481 4.340 -0.000 0.000 0.239 77 R C 1.720 178.078 176.300 0.097 0.000 1.133 77 R CA 2.400 58.644 56.100 0.240 0.000 0.935 77 R CB -0.255 30.304 30.300 0.431 0.000 0.853 77 R HN 1.212 nan 8.270 nan 0.000 0.433 78 G N -1.481 107.254 108.800 -0.109 0.000 2.664 78 G HA2 0.470 4.430 3.960 -0.000 0.000 0.303 78 G HA3 0.470 4.430 3.960 -0.000 0.000 0.303 78 G C -1.826 172.534 174.900 -0.900 0.000 1.243 78 G CA -0.772 43.971 45.100 -0.595 0.000 0.826 78 G HN -0.063 nan 8.290 nan 0.000 0.498 79 L N 0.025 120.588 121.223 -1.101 0.000 2.365 79 L HA 0.648 4.988 4.340 -0.000 0.000 0.273 79 L C -1.273 175.067 176.870 -0.883 0.000 1.000 79 L CA -0.806 53.604 54.840 -0.717 0.000 0.819 79 L CB 1.456 43.238 42.059 -0.462 0.000 1.284 79 L HN 0.582 nan 8.230 nan 0.000 0.418 80 W N 1.932 123.257 121.300 0.041 0.000 2.687 80 W HA 0.380 5.040 4.660 0.000 0.000 0.328 80 W C 0.212 176.722 176.519 -0.016 0.000 1.012 80 W CA -0.517 56.817 57.345 -0.018 0.000 1.262 80 W CB 2.131 31.604 29.460 0.021 0.000 1.331 80 W HN 0.633 nan 8.180 nan 0.000 0.433 81 E N 1.169 121.400 120.200 0.051 0.000 2.410 81 E HA 0.338 4.688 4.350 -0.000 0.000 0.255 81 E C -1.341 175.189 176.600 -0.117 0.000 1.194 81 E CA 0.348 56.786 56.400 0.064 0.000 0.955 81 E CB 0.675 30.409 29.700 0.058 0.000 0.988 81 E HN 0.195 nan 8.360 nan 0.000 0.461 82 F N 1.859 121.893 119.950 0.139 0.000 3.228 82 F HA 0.240 4.767 4.527 -0.000 0.000 0.390 82 F C -0.579 175.283 175.800 0.105 0.000 1.235 82 F CA -0.822 57.246 58.000 0.114 0.000 1.236 82 F CB 0.824 39.880 39.000 0.094 0.000 1.855 82 F HN 0.247 nan 8.300 nan 0.000 0.647 83 R N 2.918 123.558 120.500 0.233 0.000 2.583 83 R HA 0.410 4.750 4.340 -0.000 0.000 0.274 83 R C -0.596 175.814 176.300 0.183 0.000 0.998 83 R CA 0.152 56.375 56.100 0.205 0.000 1.081 83 R CB 0.142 30.531 30.300 0.149 0.000 0.940 83 R HN 0.556 nan 8.270 nan 0.000 0.413 84 L N -1.019 120.289 121.223 0.142 0.000 2.397 84 L HA 0.962 5.302 4.340 -0.000 0.000 0.251 84 L C -0.856 176.058 176.870 0.072 0.000 1.064 84 L CA -1.420 53.478 54.840 0.097 0.000 0.859 84 L CB 1.388 43.490 42.059 0.071 0.000 1.468 84 L HN 0.593 nan 8.230 nan 0.000 0.411 85 A N -0.403 122.447 122.820 0.049 0.000 2.540 85 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 85 A C -0.409 177.188 177.584 0.022 0.000 1.056 85 A CA -0.240 51.820 52.037 0.038 0.000 0.700 85 A CB 1.109 20.135 19.000 0.044 0.000 1.280 85 A HN 0.856 nan 8.150 nan 0.000 0.398 86 E N -0.897 119.313 120.200 0.016 0.000 3.170 86 E HA -0.205 4.145 4.350 -0.000 0.000 0.284 86 E C 0.462 177.061 176.600 -0.002 0.000 0.967 86 E CA 1.726 58.131 56.400 0.008 0.000 0.919 86 E CB -1.936 27.771 29.700 0.011 0.000 1.469 86 E HN 1.590 nan 8.360 nan 0.000 0.444 87 G N -0.448 108.347 108.800 -0.008 0.000 2.714 87 G HA2 0.686 4.646 3.960 -0.000 0.000 0.292 87 G HA3 0.686 4.646 3.960 -0.000 0.000 0.292 87 G C -0.922 173.951 174.900 -0.045 0.000 1.308 87 G CA -0.578 44.505 45.100 -0.030 0.000 0.964 87 G HN -0.027 nan 8.290 nan 0.000 0.484 88 E N -0.803 119.345 120.200 -0.087 0.000 2.356 88 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 88 E C -1.613 174.850 176.600 -0.227 0.000 0.904 88 E CA -0.610 55.721 56.400 -0.116 0.000 0.757 88 E CB 2.968 32.615 29.700 -0.088 0.000 1.232 88 E HN 0.338 nan 8.360 nan 0.000 0.442 89 E N 1.284 121.358 120.200 -0.210 0.000 2.274 89 E HA 0.279 4.629 4.350 -0.000 0.000 0.269 89 E C -1.485 175.020 176.600 -0.158 0.000 0.891 89 E CA -0.591 55.638 56.400 -0.284 0.000 0.784 89 E CB 0.764 30.377 29.700 -0.144 0.000 1.225 89 E HN 0.233 nan 8.360 nan 0.000 0.412 90 F N 3.060 123.006 119.950 -0.007 0.000 2.519 90 F HA -0.022 4.505 4.527 -0.000 0.000 0.381 90 F C 2.089 177.890 175.800 0.001 0.000 1.076 90 F CA 0.439 58.436 58.000 -0.005 0.000 1.095 90 F CB -0.583 38.413 39.000 -0.006 0.000 1.046 90 F HN 0.573 nan 8.300 nan 0.000 0.559 91 T N 2.725 117.378 114.554 0.165 0.000 2.270 91 T HA -0.310 4.040 4.350 -0.000 0.000 0.212 91 T C 1.160 175.917 174.700 0.096 0.000 1.575 91 T CA 1.820 63.976 62.100 0.094 0.000 1.106 91 T CB -0.455 68.450 68.868 0.063 0.000 0.844 91 T HN 0.396 nan 8.240 nan 0.000 0.414 92 V N 1.987 121.954 119.914 0.088 0.000 2.992 92 V HA 0.299 4.419 4.120 -0.000 0.000 0.294 92 V C 1.328 177.481 176.094 0.097 0.000 1.254 92 V CA 0.321 62.668 62.300 0.078 0.000 1.359 92 V CB -0.181 31.676 31.823 0.057 0.000 0.914 92 V HN 0.898 nan 8.190 nan 0.000 0.519 93 G N 4.884 113.739 108.800 0.091 0.000 2.388 93 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.289 93 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.289 93 G C 0.560 175.512 174.900 0.087 0.000 0.791 93 G CA 0.790 45.944 45.100 0.090 0.000 1.619 93 G HN 1.042 nan 8.290 nan 0.000 0.375 94 Q N 1.791 121.650 119.800 0.098 0.000 2.488 94 Q HA 0.012 4.352 4.340 -0.000 0.000 0.211 94 Q C 1.162 177.201 176.000 0.065 0.000 0.967 94 Q CA 0.562 56.439 55.803 0.123 0.000 0.926 94 Q CB -0.048 28.759 28.738 0.116 0.000 0.992 94 Q HN 0.757 nan 8.270 nan 0.000 0.506 95 S N -0.031 115.693 115.700 0.041 0.000 3.394 95 S HA -0.168 4.302 4.470 -0.000 0.000 0.490 95 S C -0.683 173.905 174.600 -0.021 0.000 0.702 95 S CA 0.046 58.255 58.200 0.015 0.000 1.358 95 S CB -0.968 62.244 63.200 0.020 0.000 1.128 95 S HN 0.361 nan 8.310 nan 0.000 0.775 96 I N 4.588 125.125 120.570 -0.055 0.000 2.355 96 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 96 I C 0.505 176.544 176.117 -0.130 0.000 0.999 96 I CA -0.022 61.211 61.300 -0.113 0.000 1.163 96 I CB 1.720 39.617 38.000 -0.171 0.000 1.316 96 I HN 0.475 nan 8.210 nan 0.000 0.454 97 S N 3.524 119.148 115.700 -0.126 0.000 2.718 97 S HA 0.463 4.933 4.470 -0.000 0.000 0.292 97 S C 1.409 175.902 174.600 -0.178 0.000 1.125 97 S CA -0.616 57.512 58.200 -0.119 0.000 1.013 97 S CB 1.152 64.311 63.200 -0.069 0.000 1.192 97 S HN 0.393 nan 8.310 nan 0.000 0.535 98 V N 1.980 121.822 119.914 -0.121 0.000 2.660 98 V HA -0.171 3.949 4.120 -0.000 0.000 0.257 98 V C 2.145 178.171 176.094 -0.113 0.000 1.088 98 V CA 2.326 64.565 62.300 -0.102 0.000 1.106 98 V CB -1.756 30.067 31.823 -0.001 0.000 0.686 98 V HN 0.885 nan 8.190 nan 0.000 0.481 99 E N 1.015 121.154 120.200 -0.102 0.000 2.273 99 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 99 E C 2.013 178.539 176.600 -0.124 0.000 1.002 99 E CA 1.164 57.518 56.400 -0.077 0.000 0.828 99 E CB -0.745 28.917 29.700 -0.062 0.000 0.747 99 E HN 0.442 nan 8.360 nan 0.000 0.491 100 L N 0.181 121.243 121.223 -0.268 0.000 2.051 100 L HA -0.081 4.259 4.340 -0.000 0.000 0.214 100 L C 0.473 177.186 176.870 -0.262 0.000 1.076 100 L CA 1.676 56.290 54.840 -0.377 0.000 0.758 100 L CB -0.492 41.150 42.059 -0.695 0.000 0.890 100 L HN 0.145 nan 8.230 nan 0.000 0.433 101 F N -2.158 117.764 119.950 -0.048 0.000 2.377 101 F HA 0.478 5.005 4.527 0.000 0.000 0.328 101 F C 0.800 176.584 175.800 -0.028 0.000 1.094 101 F CA -0.201 57.777 58.000 -0.037 0.000 1.093 101 F CB 1.435 40.413 39.000 -0.036 0.000 1.214 101 F HN 0.077 nan 8.300 nan 0.000 0.518 102 A N 0.777 123.708 122.820 0.185 0.000 3.507 102 A HA 0.011 4.331 4.320 -0.000 0.000 0.159 102 A C 0.240 177.860 177.584 0.060 0.000 1.313 102 A CA -0.323 51.768 52.037 0.090 0.000 1.300 102 A CB -0.615 18.419 19.000 0.056 0.000 1.020 102 A HN 0.531 nan 8.150 nan 0.000 0.470 103 D N 1.239 121.672 120.400 0.055 0.000 2.519 103 D HA 0.398 5.038 4.640 -0.000 0.000 0.238 103 D C -0.463 175.859 176.300 0.036 0.000 1.192 103 D CA 0.670 54.691 54.000 0.035 0.000 0.835 103 D CB 0.408 41.224 40.800 0.027 0.000 0.975 103 D HN 0.215 nan 8.370 nan 0.000 0.490 104 V N 0.781 120.720 119.914 0.042 0.000 2.443 104 V HA 0.252 4.372 4.120 -0.000 0.000 0.293 104 V C 0.826 176.895 176.094 -0.041 0.000 1.021 104 V CA -0.826 61.481 62.300 0.013 0.000 0.848 104 V CB 2.211 34.064 31.823 0.051 0.000 0.998 104 V HN -0.216 nan 8.190 nan 0.000 0.424 105 K N 2.825 123.197 120.400 -0.046 0.000 2.373 105 K HA 0.316 4.636 4.320 -0.000 0.000 0.202 105 K C 1.180 177.731 176.600 -0.082 0.000 1.025 105 K CA 0.301 56.553 56.287 -0.059 0.000 1.115 105 K CB 0.199 32.678 32.500 -0.035 0.000 0.858 105 K HN 0.516 nan 8.250 nan 0.000 0.525 106 K N -0.089 120.252 120.400 -0.099 0.000 2.011 106 K HA 0.209 4.529 4.320 -0.000 0.000 0.216 106 K C -0.219 176.291 176.600 -0.151 0.000 1.026 106 K CA 0.789 57.014 56.287 -0.103 0.000 0.987 106 K CB -0.276 32.174 32.500 -0.082 0.000 0.907 106 K HN -0.145 nan 8.250 nan 0.000 0.448 107 V N 0.370 120.154 119.914 -0.217 0.000 3.518 107 V HA -0.201 3.919 4.120 -0.000 0.000 0.504 107 V C -0.269 175.743 176.094 -0.137 0.000 0.682 107 V CA 0.935 63.081 62.300 -0.257 0.000 2.054 107 V CB -0.328 31.334 31.823 -0.267 0.000 2.484 107 V HN 0.668 nan 8.190 nan 0.000 0.508 108 D N -0.059 120.275 120.400 -0.110 0.000 2.760 108 D HA 0.396 5.036 4.640 -0.000 0.000 0.285 108 D C 0.027 176.299 176.300 -0.046 0.000 1.178 108 D CA 1.260 55.227 54.000 -0.056 0.000 1.031 108 D CB 0.836 41.623 40.800 -0.022 0.000 1.544 108 D HN 1.159 nan 8.370 nan 0.000 0.468 109 V N 1.503 121.393 119.914 -0.040 0.000 3.585 109 V HA -0.153 3.967 4.120 -0.000 0.000 0.489 109 V C -0.705 175.376 176.094 -0.022 0.000 0.682 109 V CA 0.681 62.963 62.300 -0.030 0.000 2.013 109 V CB -1.521 30.277 31.823 -0.041 0.000 2.442 109 V HN 0.293 nan 8.190 nan 0.000 0.504 110 T N 4.001 118.546 114.554 -0.016 0.000 3.331 110 T HA 0.577 4.927 4.350 -0.000 0.000 0.381 110 T C 0.717 175.404 174.700 -0.021 0.000 1.656 110 T CA 0.169 62.259 62.100 -0.016 0.000 1.453 110 T CB 1.100 69.963 68.868 -0.009 0.000 1.066 110 T HN 1.261 nan 8.240 nan 0.000 0.655 111 G N 1.223 110.010 108.800 -0.022 0.000 2.621 111 G HA2 0.374 4.334 3.960 -0.000 0.000 0.271 111 G HA3 0.374 4.334 3.960 -0.000 0.000 0.271 111 G C 0.884 175.777 174.900 -0.012 0.000 1.236 111 G CA -0.456 44.632 45.100 -0.021 0.000 0.958 111 G HN 0.392 nan 8.290 nan 0.000 0.512 112 T N -0.654 113.897 114.554 -0.005 0.000 2.504 112 T HA 0.205 4.555 4.350 -0.000 0.000 0.243 112 T C 1.140 175.831 174.700 -0.016 0.000 1.206 112 T CA 1.458 63.557 62.100 -0.002 0.000 1.356 112 T CB -0.393 68.478 68.868 0.005 0.000 0.910 112 T HN 0.681 nan 8.240 nan 0.000 0.393 113 S N -1.705 113.983 115.700 -0.020 0.000 2.764 113 S HA 0.247 4.717 4.470 -0.000 0.000 0.289 113 S C 0.158 174.739 174.600 -0.031 0.000 1.235 113 S CA -0.067 58.114 58.200 -0.032 0.000 1.081 113 S CB 0.099 63.273 63.200 -0.045 0.000 1.319 113 S HN 0.495 nan 8.310 nan 0.000 0.492 114 K N 0.308 120.683 120.400 -0.042 0.000 2.102 114 K HA 0.534 4.854 4.320 -0.000 0.000 0.206 114 K C 0.986 177.566 176.600 -0.034 0.000 1.031 114 K CA 0.729 56.995 56.287 -0.035 0.000 0.962 114 K CB -0.557 31.918 32.500 -0.041 0.000 0.811 114 K HN 1.594 nan 8.250 nan 0.000 0.453 115 G N 2.423 111.186 108.800 -0.062 0.000 2.526 115 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.225 115 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.225 115 G C 0.294 175.153 174.900 -0.069 0.000 1.120 115 G CA -0.027 45.035 45.100 -0.063 0.000 0.904 115 G HN 0.091 nan 8.290 nan 0.000 0.498 116 K N 0.258 120.564 120.400 -0.156 0.000 2.026 116 K HA 0.077 4.397 4.320 -0.000 0.000 0.208 116 K C 2.542 178.964 176.600 -0.297 0.000 1.048 116 K CA 2.103 58.245 56.287 -0.242 0.000 0.929 116 K CB -0.631 31.497 32.500 -0.619 0.000 0.713 116 K HN 1.660 nan 8.250 nan 0.000 0.439 117 G N 1.221 109.809 108.800 -0.353 0.000 5.426 117 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.297 117 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.297 117 G C 1.208 175.952 174.900 -0.260 0.000 1.422 117 G CA 0.774 45.751 45.100 -0.206 0.000 0.938 117 G HN 0.294 nan 8.290 nan 0.000 0.754 118 F N 1.083 121.011 119.950 -0.037 0.000 2.063 118 F HA 0.191 4.718 4.527 -0.000 0.000 0.297 118 F C 2.237 178.012 175.800 -0.041 0.000 1.099 118 F CA 2.281 60.262 58.000 -0.032 0.000 1.220 118 F CB -1.264 37.720 39.000 -0.027 0.000 0.972 118 F HN 2.237 nan 8.300 nan 0.000 0.487 119 A N 0.208 122.599 122.820 -0.715 0.000 5.676 119 A HA 0.269 4.589 4.320 -0.000 0.000 0.262 119 A C 1.163 178.731 177.584 -0.027 0.000 2.193 119 A CA 1.029 52.825 52.037 -0.401 0.000 0.712 119 A CB -2.179 16.684 19.000 -0.229 0.000 1.068 119 A HN 2.876 nan 8.150 nan 0.000 0.349 120 G N -2.608 106.181 108.800 -0.020 0.000 2.879 120 G HA2 0.487 4.447 3.960 -0.000 0.000 0.686 120 G HA3 0.487 4.447 3.960 -0.000 0.000 0.686 120 G C 0.758 175.668 174.900 0.016 0.000 1.115 120 G CA 0.794 45.930 45.100 0.059 0.000 0.770 120 G HN 3.059 nan 8.290 nan 0.000 0.601 121 T N -1.199 113.375 114.554 0.034 0.000 2.589 121 T HA 0.447 4.797 4.350 -0.000 0.000 0.342 121 T C 1.749 176.469 174.700 0.033 0.000 1.044 121 T CA 1.589 63.657 62.100 -0.054 0.000 1.020 121 T CB 0.835 69.641 68.868 -0.103 0.000 1.070 121 T HN 2.335 nan 8.240 nan 0.000 0.524 122 V N -1.518 118.442 119.914 0.077 0.000 1.328 122 V HA -0.237 3.883 4.120 -0.000 0.000 0.046 122 V C 1.724 177.877 176.094 0.100 0.000 1.825 122 V CA 2.332 64.736 62.300 0.174 0.000 2.663 122 V CB -1.678 30.252 31.823 0.178 0.000 1.538 122 V HN 1.137 nan 8.190 nan 0.000 0.947 123 K N -0.106 120.316 120.400 0.037 0.000 2.504 123 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 123 K C 1.687 178.219 176.600 -0.113 0.000 1.350 123 K CA 0.802 57.103 56.287 0.023 0.000 0.953 123 K CB 0.699 33.280 32.500 0.135 0.000 1.243 123 K HN 0.595 nan 8.250 nan 0.000 0.534 124 R N -1.331 119.012 120.500 -0.261 0.000 2.362 124 R HA 0.115 4.455 4.340 -0.000 0.000 0.227 124 R C 0.164 175.914 176.300 -0.918 0.000 0.905 124 R CA 0.240 55.986 56.100 -0.592 0.000 1.067 124 R CB -0.153 29.735 30.300 -0.687 0.000 1.078 124 R HN 0.136 nan 8.270 nan 0.000 0.516 125 W N -0.172 120.989 121.300 -0.232 0.000 1.231 125 W HA 0.353 5.013 4.660 -0.000 0.000 0.192 125 W C -0.455 176.022 176.519 -0.068 0.000 0.744 125 W CA -0.770 56.411 57.345 -0.274 0.000 0.890 125 W CB 0.433 29.429 29.460 -0.773 0.000 0.865 125 W HN 0.072 nan 8.180 nan 0.000 0.440 126 N N 0.921 119.716 118.700 0.159 0.000 2.708 126 N HA -0.237 4.503 4.740 -0.000 0.000 0.249 126 N C 0.240 175.956 175.510 0.343 0.000 1.097 126 N CA 0.321 53.491 53.050 0.200 0.000 0.710 126 N CB -1.280 37.308 38.487 0.168 0.000 1.032 126 N HN 0.187 nan 8.380 nan 0.000 0.551 127 F N 0.586 120.631 119.950 0.159 0.000 2.579 127 F HA 0.046 4.573 4.527 -0.000 0.000 0.311 127 F C 1.562 177.412 175.800 0.083 0.000 1.272 127 F CA -0.266 57.805 58.000 0.119 0.000 1.335 127 F CB 0.385 39.462 39.000 0.130 0.000 1.191 127 F HN -0.081 nan 8.300 nan 0.000 0.575 128 R N 0.546 121.163 120.500 0.196 0.000 2.343 128 R HA 0.223 4.563 4.340 -0.000 0.000 0.320 128 R C -0.627 175.731 176.300 0.097 0.000 0.956 128 R CA -0.591 55.570 56.100 0.102 0.000 0.836 128 R CB 1.439 31.753 30.300 0.024 0.000 1.151 128 R HN 0.469 nan 8.270 nan 0.000 0.450 129 T N 3.025 117.641 114.554 0.103 0.000 2.934 129 T HA -0.053 4.297 4.350 -0.000 0.000 0.306 129 T C 0.278 175.021 174.700 0.072 0.000 1.042 129 T CA 0.533 62.692 62.100 0.098 0.000 1.145 129 T CB 0.546 69.466 68.868 0.086 0.000 0.982 129 T HN 0.363 nan 8.240 nan 0.000 0.544 130 Q N 1.979 121.828 119.800 0.081 0.000 2.317 130 Q HA 0.107 4.447 4.340 -0.000 0.000 0.229 130 Q C 0.064 176.107 176.000 0.073 0.000 0.984 130 Q CA -0.989 54.855 55.803 0.068 0.000 0.911 130 Q CB 0.565 29.347 28.738 0.074 0.000 1.217 130 Q HN 0.722 nan 8.270 nan 0.000 0.501 131 D N 0.997 121.435 120.400 0.063 0.000 2.661 131 D HA -0.107 4.533 4.640 -0.000 0.000 0.244 131 D C -0.245 176.079 176.300 0.040 0.000 1.196 131 D CA 0.304 54.342 54.000 0.062 0.000 0.881 131 D CB 0.452 41.300 40.800 0.081 0.000 1.141 131 D HN 0.547 nan 8.370 nan 0.000 0.530 132 A N 2.396 125.192 122.820 -0.040 0.000 2.327 132 A HA 0.235 4.555 4.320 -0.000 0.000 0.228 132 A C 0.887 178.301 177.584 -0.283 0.000 1.275 132 A CA 0.202 52.089 52.037 -0.250 0.000 0.875 132 A CB 0.058 18.913 19.000 -0.241 0.000 0.925 132 A HN 0.687 nan 8.150 nan 0.000 0.493 133 T N -2.952 111.534 114.554 -0.113 0.000 2.647 133 T HA 0.355 4.705 4.350 -0.000 0.000 0.302 133 T C -0.565 174.138 174.700 0.005 0.000 1.389 133 T CA -0.126 61.902 62.100 -0.120 0.000 1.037 133 T CB 0.250 68.985 68.868 -0.222 0.000 1.755 133 T HN 0.325 nan 8.240 nan 0.000 0.467 134 H N -0.109 118.951 119.070 -0.017 0.000 2.690 134 H HA -0.207 4.349 4.556 -0.000 0.000 0.309 134 H C 0.853 176.185 175.328 0.007 0.000 1.138 134 H CA 2.369 58.414 56.048 -0.004 0.000 1.142 134 H CB -1.550 28.209 29.762 -0.005 0.000 1.410 134 H HN 1.487 nan 8.280 nan 0.000 0.409 135 G N 0.013 108.865 108.800 0.086 0.000 2.659 135 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 135 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 135 G C -0.231 174.724 174.900 0.091 0.000 1.191 135 G CA 0.548 45.695 45.100 0.078 0.000 1.141 135 G HN 0.873 nan 8.290 nan 0.000 0.581 136 N N -1.144 117.613 118.700 0.094 0.000 4.223 136 N HA 0.108 4.848 4.740 -0.000 0.000 0.326 136 N C -0.758 174.828 175.510 0.127 0.000 2.055 136 N CA 1.550 54.672 53.050 0.120 0.000 3.058 136 N CB -0.504 38.086 38.487 0.172 0.000 0.298 136 N HN 1.574 nan 8.380 nan 0.000 0.838 137 S N 3.069 118.817 115.700 0.081 0.000 2.736 137 S HA 0.479 4.949 4.470 -0.000 0.000 0.285 137 S C -0.348 174.226 174.600 -0.042 0.000 1.163 137 S CA -0.724 57.493 58.200 0.029 0.000 1.025 137 S CB 1.484 64.697 63.200 0.022 0.000 1.030 137 S HN 0.726 nan 8.310 nan 0.000 0.486 138 L N 0.968 122.099 121.223 -0.153 0.000 3.858 138 L HA -0.187 4.153 4.340 -0.000 0.000 0.425 138 L C 0.429 177.202 176.870 -0.162 0.000 1.177 138 L CA 0.887 55.605 54.840 -0.203 0.000 0.943 138 L CB -3.284 38.718 42.059 -0.095 0.000 1.861 138 L HN 0.760 nan 8.230 nan 0.000 0.985 139 S N -2.178 113.430 115.700 -0.153 0.000 2.941 139 S HA 0.285 4.755 4.470 -0.000 0.000 0.248 139 S C 1.126 175.790 174.600 0.107 0.000 0.962 139 S CA -0.593 57.600 58.200 -0.011 0.000 1.092 139 S CB 0.257 63.477 63.200 0.033 0.000 1.113 139 S HN 0.401 nan 8.310 nan 0.000 0.512 140 H N 2.820 121.912 119.070 0.036 0.000 2.457 140 H HA 0.060 4.616 4.556 0.000 0.000 0.294 140 H C 0.992 176.348 175.328 0.048 0.000 1.064 140 H CA 0.881 56.950 56.048 0.036 0.000 1.330 140 H CB 0.094 29.873 29.762 0.028 0.000 1.395 140 H HN 0.586 nan 8.280 nan 0.000 0.541 141 R N -0.637 119.959 120.500 0.160 0.000 3.039 141 R HA 0.497 4.837 4.340 -0.000 0.000 0.264 141 R C -1.472 174.899 176.300 0.118 0.000 1.708 141 R CA -0.475 55.706 56.100 0.135 0.000 1.134 141 R CB 0.444 30.822 30.300 0.130 0.000 1.386 141 R HN 0.006 nan 8.270 nan 0.000 0.477 142 V N -1.182 118.807 119.914 0.126 0.000 3.206 142 V HA 0.617 4.737 4.120 -0.000 0.000 0.305 142 V C -2.087 174.109 176.094 0.169 0.000 1.257 142 V CA -1.921 60.456 62.300 0.128 0.000 1.057 142 V CB 1.623 33.493 31.823 0.079 0.000 1.075 142 V HN 0.302 nan 8.190 nan 0.000 0.443 143 P HA 0.136 nan 4.420 nan 0.000 0.210 143 P C 0.738 178.096 177.300 0.098 0.000 1.185 143 P CA 2.375 65.617 63.100 0.236 0.000 0.924 143 P CB -0.420 31.401 31.700 0.202 0.000 0.786 144 G N -0.322 108.517 108.800 0.064 0.000 3.450 144 G HA2 0.037 3.997 3.960 -0.000 0.000 0.668 144 G HA3 0.037 3.997 3.960 -0.000 0.000 0.668 144 G C -0.112 174.787 174.900 -0.003 0.000 0.941 144 G CA -0.174 44.939 45.100 0.021 0.000 0.766 144 G HN 0.543 nan 8.290 nan 0.000 0.451 145 S N 0.211 115.915 115.700 0.006 0.000 3.394 145 S HA -0.200 4.270 4.470 -0.000 0.000 0.490 145 S C 1.426 176.028 174.600 0.004 0.000 0.702 145 S CA 1.386 59.586 58.200 0.000 0.000 1.358 145 S CB -1.142 62.048 63.200 -0.016 0.000 1.128 145 S HN 2.094 nan 8.310 nan 0.000 0.775 146 I N 2.438 123.023 120.570 0.024 0.000 3.854 146 I HA 0.502 4.672 4.170 -0.000 0.000 0.312 146 I C 1.244 177.392 176.117 0.052 0.000 1.273 146 I CA 0.259 61.583 61.300 0.039 0.000 1.298 146 I CB 0.021 38.050 38.000 0.050 0.000 1.071 146 I HN 0.572 nan 8.210 nan 0.000 0.428 147 G N 0.792 109.620 108.800 0.046 0.000 3.259 147 G HA2 0.512 4.472 3.960 -0.000 0.000 0.178 147 G HA3 0.512 4.472 3.960 -0.000 0.000 0.178 147 G C -0.041 174.897 174.900 0.063 0.000 1.129 147 G CA 0.143 45.286 45.100 0.072 0.000 0.816 147 G HN 0.250 nan 8.290 nan 0.000 0.634 148 Q N -1.892 117.943 119.800 0.059 0.000 1.898 148 Q HA 0.320 4.660 4.340 -0.000 0.000 0.153 148 Q C 0.098 176.113 176.000 0.025 0.000 0.491 148 Q CA -0.315 55.516 55.803 0.047 0.000 0.755 148 Q CB 0.955 29.738 28.738 0.076 0.000 0.957 148 Q HN 0.429 nan 8.270 nan 0.000 0.334 149 N N -0.803 117.910 118.700 0.022 0.000 3.632 149 N HA 0.017 4.757 4.740 -0.000 0.000 0.361 149 N C 0.199 175.707 175.510 -0.003 0.000 1.476 149 N CA 0.026 53.081 53.050 0.007 0.000 0.783 149 N CB 0.591 39.083 38.487 0.008 0.000 2.639 149 N HN 0.172 nan 8.380 nan 0.000 0.512 150 Q N 0.439 120.237 119.800 -0.004 0.000 1.942 150 Q HA -0.079 4.261 4.340 -0.000 0.000 0.203 150 Q C 1.239 177.233 176.000 -0.011 0.000 0.987 150 Q CA 2.799 58.596 55.803 -0.010 0.000 0.844 150 Q CB -0.595 28.139 28.738 -0.007 0.000 0.911 150 Q HN 0.649 nan 8.270 nan 0.000 0.423 151 T N 1.157 115.711 114.554 -0.000 0.000 2.680 151 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 151 T C -1.000 173.705 174.700 0.007 0.000 1.033 151 T CA 1.856 63.960 62.100 0.006 0.000 1.152 151 T CB -1.005 67.872 68.868 0.016 0.000 0.859 151 T HN 0.371 nan 8.240 nan 0.000 0.452 152 P HA 0.045 nan 4.420 nan 0.000 0.216 152 P C 1.251 178.496 177.300 -0.092 0.000 1.150 152 P CA 1.620 64.732 63.100 0.021 0.000 0.837 152 P CB -0.323 31.412 31.700 0.057 0.000 0.786 153 G N -0.931 107.819 108.800 -0.083 0.000 5.064 153 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.277 153 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.277 153 G C 0.433 175.252 174.900 -0.135 0.000 1.580 153 G CA 0.678 45.711 45.100 -0.112 0.000 1.109 153 G HN 0.584 nan 8.290 nan 0.000 0.695 154 K N -0.264 119.999 120.400 -0.227 0.000 1.728 154 K HA 0.769 5.089 4.320 -0.000 0.000 0.279 154 K C -0.584 175.864 176.600 -0.253 0.000 0.920 154 K CA 0.111 56.278 56.287 -0.200 0.000 0.809 154 K CB 0.462 32.854 32.500 -0.181 0.000 2.860 154 K HN 0.973 nan 8.250 nan 0.000 1.027 155 V N 2.253 122.041 119.914 -0.211 0.000 2.376 155 V HA 0.348 4.468 4.120 -0.000 0.000 0.287 155 V C -0.450 175.569 176.094 -0.125 0.000 1.015 155 V CA -0.832 61.395 62.300 -0.123 0.000 0.834 155 V CB 0.277 32.088 31.823 -0.020 0.000 1.001 155 V HN 0.475 nan 8.190 nan 0.000 0.428 156 F N 2.578 122.518 119.950 -0.018 0.000 2.657 156 F HA 0.086 4.613 4.527 0.000 0.000 0.347 156 F C 1.289 177.076 175.800 -0.022 0.000 1.180 156 F CA 0.376 58.364 58.000 -0.020 0.000 1.383 156 F CB 0.342 39.327 39.000 -0.026 0.000 1.077 156 F HN 0.354 nan 8.300 nan 0.000 0.622 157 K N 0.662 121.160 120.400 0.164 0.000 2.180 157 K HA 0.329 4.649 4.320 -0.000 0.000 0.251 157 K C 1.118 177.757 176.600 0.066 0.000 1.014 157 K CA 0.477 56.815 56.287 0.085 0.000 0.913 157 K CB 0.347 32.884 32.500 0.062 0.000 1.008 157 K HN 0.868 nan 8.250 nan 0.000 0.490 158 G N 0.814 109.634 108.800 0.033 0.000 2.212 158 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.266 158 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.266 158 G C 0.224 175.074 174.900 -0.083 0.000 0.978 158 G CA 0.121 45.217 45.100 -0.007 0.000 0.632 158 G HN 0.463 nan 8.290 nan 0.000 0.537 159 K N 2.161 122.539 120.400 -0.037 0.000 2.258 159 K HA -0.007 4.313 4.320 -0.000 0.000 0.266 159 K C 0.865 177.365 176.600 -0.167 0.000 1.204 159 K CA 0.514 56.762 56.287 -0.066 0.000 1.206 159 K CB -0.230 32.284 32.500 0.022 0.000 0.854 159 K HN 0.595 nan 8.250 nan 0.000 0.453 160 K N 5.274 125.405 120.400 -0.448 0.000 2.405 160 K HA -0.102 4.218 4.320 -0.000 0.000 0.273 160 K C 0.596 176.935 176.600 -0.435 0.000 1.116 160 K CA 0.670 56.336 56.287 -1.036 0.000 1.155 160 K CB -0.310 31.053 32.500 -1.894 0.000 0.858 160 K HN 0.524 nan 8.250 nan 0.000 0.477 161 M N -0.016 119.579 119.600 -0.008 0.000 2.400 161 M HA 0.407 4.887 4.480 -0.000 0.000 0.192 161 M C -0.654 175.784 176.300 0.230 0.000 0.977 161 M CA -0.496 54.889 55.300 0.142 0.000 0.965 161 M CB 1.304 33.966 32.600 0.103 0.000 2.816 161 M HN 0.705 nan 8.290 nan 0.000 0.413 162 A N 1.596 124.560 122.820 0.241 0.000 6.343 162 A HA 0.263 4.583 4.320 -0.000 0.000 0.266 162 A C 0.589 178.213 177.584 0.067 0.000 2.062 162 A CA 1.041 53.137 52.037 0.099 0.000 0.719 162 A CB -2.106 16.940 19.000 0.076 0.000 1.093 162 A HN 3.087 nan 8.150 nan 0.000 0.380 163 G N -2.365 106.424 108.800 -0.018 0.000 3.055 163 G HA2 0.510 4.470 3.960 -0.000 0.000 0.685 163 G HA3 0.510 4.470 3.960 -0.000 0.000 0.685 163 G C -0.429 174.385 174.900 -0.143 0.000 1.212 163 G CA 0.758 45.832 45.100 -0.044 0.000 0.822 163 G HN 2.506 nan 8.290 nan 0.000 0.610 164 Q N 1.327 121.052 119.800 -0.125 0.000 3.514 164 Q HA 0.100 4.440 4.340 -0.000 0.000 0.372 164 Q C 0.667 176.524 176.000 -0.239 0.000 1.068 164 Q CA 1.365 57.066 55.803 -0.171 0.000 1.271 164 Q CB -0.044 28.629 28.738 -0.109 0.000 0.961 164 Q HN 0.881 nan 8.270 nan 0.000 0.434 165 M N 4.261 123.650 119.600 -0.353 0.000 2.342 165 M HA 0.555 5.035 4.480 -0.000 0.000 0.332 165 M C 0.509 176.629 176.300 -0.300 0.000 1.166 165 M CA 0.920 55.992 55.300 -0.381 0.000 1.086 165 M CB 0.766 33.063 32.600 -0.505 0.000 1.541 165 M HN 0.894 nan 8.290 nan 0.000 0.462 166 G N 3.155 111.813 108.800 -0.237 0.000 2.750 166 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.228 166 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.228 166 G C -0.357 174.469 174.900 -0.123 0.000 1.367 166 G CA 0.037 45.039 45.100 -0.164 0.000 0.871 166 G HN 1.379 nan 8.290 nan 0.000 0.560 167 N N -0.266 118.382 118.700 -0.086 0.000 2.681 167 N HA -0.109 4.631 4.740 -0.000 0.000 0.259 167 N C -0.211 175.266 175.510 -0.055 0.000 1.066 167 N CA 2.561 55.575 53.050 -0.060 0.000 0.717 167 N CB -0.998 37.454 38.487 -0.059 0.000 0.885 167 N HN 1.349 nan 8.380 nan 0.000 0.547 168 E N -1.130 119.040 120.200 -0.049 0.000 2.380 168 E HA 0.363 4.713 4.350 -0.000 0.000 0.281 168 E C 0.371 176.952 176.600 -0.032 0.000 0.999 168 E CA -1.075 55.300 56.400 -0.041 0.000 0.800 168 E CB 0.954 30.622 29.700 -0.054 0.000 1.228 168 E HN 0.009 nan 8.360 nan 0.000 0.436 169 R N 0.506 120.994 120.500 -0.021 0.000 2.496 169 R HA -0.241 4.099 4.340 -0.000 0.000 0.197 169 R C 0.584 176.872 176.300 -0.020 0.000 0.997 169 R CA 2.759 58.850 56.100 -0.015 0.000 0.715 169 R CB -1.628 28.665 30.300 -0.012 0.000 0.845 169 R HN 1.138 nan 8.270 nan 0.000 0.387 170 V N -1.898 118.003 119.914 -0.022 0.000 3.745 170 V HA -0.250 3.870 4.120 -0.000 0.000 0.517 170 V C 0.263 176.345 176.094 -0.020 0.000 0.682 170 V CA 1.302 63.589 62.300 -0.023 0.000 2.056 170 V CB -1.236 30.568 31.823 -0.033 0.000 2.462 170 V HN 0.761 nan 8.190 nan 0.000 0.513 171 T N 2.896 117.440 114.554 -0.017 0.000 3.440 171 T HA 0.750 5.100 4.350 -0.000 0.000 0.308 171 T C 0.769 175.457 174.700 -0.020 0.000 1.249 171 T CA 0.776 62.866 62.100 -0.017 0.000 0.903 171 T CB 1.396 70.257 68.868 -0.012 0.000 2.240 171 T HN 1.443 nan 8.240 nan 0.000 0.546 172 V N -0.912 118.989 119.914 -0.020 0.000 3.163 172 V HA 0.316 4.436 4.120 -0.000 0.000 0.217 172 V C -0.403 175.676 176.094 -0.024 0.000 1.540 172 V CA -0.040 62.246 62.300 -0.023 0.000 1.205 172 V CB -0.237 31.569 31.823 -0.029 0.000 1.110 172 V HN 0.978 nan 8.190 nan 0.000 0.482 173 Q N 0.044 119.828 119.800 -0.026 0.000 2.696 173 Q HA -0.195 4.145 4.340 -0.000 0.000 0.031 173 Q C 0.493 176.472 176.000 -0.035 0.000 1.551 173 Q CA 0.568 56.355 55.803 -0.027 0.000 0.218 173 Q CB -0.971 27.756 28.738 -0.018 0.000 3.220 173 Q HN 0.673 nan 8.270 nan 0.000 0.312 174 S N -0.288 115.389 115.700 -0.039 0.000 4.112 174 S HA -0.281 4.189 4.470 -0.000 0.000 0.602 174 S C -0.094 174.472 174.600 -0.057 0.000 1.939 174 S CA 1.389 59.563 58.200 -0.044 0.000 4.230 174 S CB -0.795 62.385 63.200 -0.033 0.000 0.245 174 S HN 1.460 nan 8.310 nan 0.000 0.530 175 L N 0.788 121.981 121.223 -0.050 0.000 2.794 175 L HA -0.117 4.223 4.340 -0.000 0.000 0.613 175 L C -0.556 176.275 176.870 -0.065 0.000 1.002 175 L CA 0.404 55.210 54.840 -0.056 0.000 1.323 175 L CB -0.736 41.286 42.059 -0.062 0.000 1.787 175 L HN 0.696 nan 8.230 nan 0.000 0.859 176 D N 2.187 122.555 120.400 -0.054 0.000 2.472 176 D HA 0.274 4.914 4.640 -0.000 0.000 0.237 176 D C 0.452 176.716 176.300 -0.060 0.000 1.141 176 D CA 0.285 54.253 54.000 -0.053 0.000 0.875 176 D CB 1.259 42.035 40.800 -0.040 0.000 1.192 176 D HN 0.351 nan 8.370 nan 0.000 0.450 177 V N 0.678 120.553 119.914 -0.064 0.000 2.644 177 V HA 0.295 4.415 4.120 -0.000 0.000 0.295 177 V C 0.638 176.709 176.094 -0.038 0.000 1.053 177 V CA -0.504 61.758 62.300 -0.064 0.000 0.987 177 V CB 1.586 33.361 31.823 -0.079 0.000 1.006 177 V HN 0.360 nan 8.190 nan 0.000 0.472 178 V N 3.653 123.550 119.914 -0.029 0.000 2.785 178 V HA 0.408 4.528 4.120 -0.000 0.000 0.226 178 V C 0.966 177.058 176.094 -0.005 0.000 1.127 178 V CA 0.356 62.646 62.300 -0.017 0.000 1.193 178 V CB -0.249 31.564 31.823 -0.016 0.000 0.926 178 V HN 0.924 nan 8.190 nan 0.000 0.507 179 R N -0.357 120.144 120.500 0.001 0.000 2.628 179 R HA 0.550 4.890 4.340 -0.000 0.000 0.288 179 R C -0.526 175.788 176.300 0.023 0.000 0.980 179 R CA -0.337 55.770 56.100 0.012 0.000 0.891 179 R CB 2.400 32.708 30.300 0.013 0.000 1.188 179 R HN 0.130 nan 8.270 nan 0.000 0.450 180 V N -0.332 119.602 119.914 0.034 0.000 3.578 180 V HA -0.027 4.093 4.120 -0.000 0.000 0.290 180 V C 0.345 176.462 176.094 0.039 0.000 1.376 180 V CA -0.086 62.247 62.300 0.055 0.000 1.083 180 V CB -0.451 31.421 31.823 0.080 0.000 0.911 180 V HN 0.772 nan 8.190 nan 0.000 0.433 181 D N 2.061 122.477 120.400 0.027 0.000 3.061 181 D HA 0.055 4.695 4.640 -0.000 0.000 0.226 181 D C 0.858 177.168 176.300 0.016 0.000 1.168 181 D CA 0.941 54.952 54.000 0.019 0.000 0.822 181 D CB 0.651 41.461 40.800 0.016 0.000 1.152 181 D HN 0.395 nan 8.370 nan 0.000 0.555 182 A N 4.118 126.945 122.820 0.011 0.000 3.656 182 A HA 0.289 4.609 4.320 -0.000 0.000 0.151 182 A C 0.992 178.579 177.584 0.005 0.000 1.657 182 A CA 0.585 52.626 52.037 0.006 0.000 1.148 182 A CB -0.446 18.553 19.000 -0.001 0.000 1.569 182 A HN 0.645 nan 8.150 nan 0.000 0.709 183 E N -1.770 118.431 120.200 0.002 0.000 3.146 183 E HA -0.253 4.097 4.350 -0.000 0.000 0.277 183 E C 0.511 177.113 176.600 0.004 0.000 1.003 183 E CA 1.530 57.932 56.400 0.003 0.000 0.861 183 E CB -1.094 28.609 29.700 0.004 0.000 1.436 183 E HN 0.723 nan 8.360 nan 0.000 0.455 184 R N -2.001 118.501 120.500 0.004 0.000 2.401 184 R HA 0.065 4.405 4.340 -0.000 0.000 0.152 184 R C -0.479 175.824 176.300 0.005 0.000 0.549 184 R CA 0.008 56.111 56.100 0.005 0.000 0.764 184 R CB -0.806 29.498 30.300 0.007 0.000 1.258 184 R HN 0.030 nan 8.270 nan 0.000 0.520 185 N N 0.905 119.606 118.700 0.003 0.000 2.716 185 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 185 N C -0.774 174.741 175.510 0.009 0.000 1.033 185 N CA 1.036 54.086 53.050 0.001 0.000 0.727 185 N CB -0.870 37.616 38.487 -0.003 0.000 0.950 185 N HN 0.348 nan 8.380 nan 0.000 0.541 186 L N 0.192 121.423 121.223 0.013 0.000 2.331 186 L HA 0.722 5.062 4.340 -0.000 0.000 0.275 186 L C -0.236 176.651 176.870 0.029 0.000 1.022 186 L CA -0.828 54.023 54.840 0.018 0.000 0.812 186 L CB 1.562 43.630 42.059 0.014 0.000 1.257 186 L HN 0.264 nan 8.230 nan 0.000 0.435 187 L N 4.161 125.402 121.223 0.030 0.000 2.482 187 L HA 0.636 4.976 4.340 -0.000 0.000 0.263 187 L C -1.967 174.911 176.870 0.014 0.000 0.957 187 L CA -0.308 54.554 54.840 0.038 0.000 0.836 187 L CB 1.939 44.042 42.059 0.074 0.000 1.324 187 L HN 0.402 nan 8.230 nan 0.000 0.406 188 L N 5.625 126.850 121.223 0.004 0.000 2.362 188 L HA 0.787 5.127 4.340 -0.000 0.000 0.275 188 L C 0.040 176.894 176.870 -0.027 0.000 0.998 188 L CA -0.979 53.855 54.840 -0.010 0.000 0.820 188 L CB 1.794 43.849 42.059 -0.007 0.000 1.270 188 L HN 0.633 nan 8.230 nan 0.000 0.415 189 V N -0.132 119.761 119.914 -0.036 0.000 3.420 189 V HA 0.504 4.624 4.120 -0.000 0.000 0.295 189 V C 0.613 176.680 176.094 -0.045 0.000 1.201 189 V CA -0.847 61.423 62.300 -0.050 0.000 0.995 189 V CB 1.338 33.127 31.823 -0.057 0.000 1.244 189 V HN 0.613 nan 8.190 nan 0.000 0.466 190 K N 0.763 121.134 120.400 -0.048 0.000 2.551 190 K HA 0.321 4.641 4.320 -0.000 0.000 0.204 190 K C 0.634 177.208 176.600 -0.043 0.000 1.033 190 K CA 0.771 57.031 56.287 -0.045 0.000 1.187 190 K CB -0.617 31.856 32.500 -0.044 0.000 0.900 190 K HN 1.373 nan 8.250 nan 0.000 0.499 191 G N 0.519 109.294 108.800 -0.041 0.000 2.916 191 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.533 191 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.533 191 G C -0.094 174.785 174.900 -0.035 0.000 1.516 191 G CA 0.062 45.139 45.100 -0.038 0.000 0.944 191 G HN 0.887 nan 8.290 nan 0.000 0.555 192 A N -2.482 120.319 122.820 -0.031 0.000 2.971 192 A HA 0.349 4.669 4.320 -0.000 0.000 0.283 192 A C 1.109 178.676 177.584 -0.028 0.000 1.410 192 A CA 1.444 53.464 52.037 -0.028 0.000 0.735 192 A CB -2.237 16.747 19.000 -0.028 0.000 1.056 192 A HN 2.649 nan 8.150 nan 0.000 0.465 193 V N -1.880 118.017 119.914 -0.027 0.000 2.881 193 V HA 0.944 5.064 4.120 -0.000 0.000 0.316 193 V C -0.642 175.437 176.094 -0.024 0.000 1.070 193 V CA -1.357 60.926 62.300 -0.027 0.000 0.976 193 V CB 1.255 33.061 31.823 -0.029 0.000 1.038 193 V HN 0.493 nan 8.190 nan 0.000 0.446 194 P HA 0.216 nan 4.420 nan 0.000 0.317 194 P C 0.759 178.048 177.300 -0.020 0.000 1.427 194 P CA 1.333 64.419 63.100 -0.023 0.000 0.820 194 P CB -0.502 31.183 31.700 -0.024 0.000 1.894 195 G N -0.851 107.938 108.800 -0.018 0.000 2.740 195 G HA2 0.131 4.091 3.960 -0.000 0.000 0.250 195 G HA3 0.131 4.091 3.960 -0.000 0.000 0.250 195 G C -0.275 174.618 174.900 -0.010 0.000 1.358 195 G CA 0.122 45.214 45.100 -0.013 0.000 0.897 195 G HN 0.935 nan 8.290 nan 0.000 0.567 196 A N -1.308 121.509 122.820 -0.006 0.000 3.399 196 A HA 0.751 5.071 4.320 -0.000 0.000 0.262 196 A C 0.543 178.128 177.584 0.001 0.000 1.145 196 A CA 1.065 53.101 52.037 -0.003 0.000 0.916 196 A CB -0.239 18.761 19.000 -0.000 0.000 1.360 196 A HN 2.516 nan 8.150 nan 0.000 0.628 197 T N -0.021 114.532 114.554 -0.001 0.000 2.713 197 T HA 0.089 4.439 4.350 -0.000 0.000 0.482 197 T C 1.527 176.230 174.700 0.005 0.000 0.789 197 T CA 1.998 64.099 62.100 0.001 0.000 2.526 197 T CB -1.439 67.431 68.868 0.003 0.000 1.658 197 T HN 2.518 nan 8.240 nan 0.000 0.523 198 G N 0.660 109.463 108.800 0.004 0.000 2.905 198 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.196 198 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.196 198 G C 0.278 175.184 174.900 0.011 0.000 1.044 198 G CA -0.090 45.016 45.100 0.010 0.000 0.778 198 G HN 1.028 nan 8.290 nan 0.000 0.474 199 S N 1.848 117.553 115.700 0.008 0.000 2.558 199 S HA 0.340 4.810 4.470 -0.000 0.000 0.287 199 S C -0.310 174.288 174.600 -0.004 0.000 1.321 199 S CA 0.228 58.433 58.200 0.009 0.000 1.048 199 S CB 0.763 63.965 63.200 0.003 0.000 0.844 199 S HN 0.365 nan 8.310 nan 0.000 0.512 200 D N 2.192 122.594 120.400 0.004 0.000 2.339 200 D HA 0.347 4.987 4.640 -0.000 0.000 0.256 200 D C -0.148 176.100 176.300 -0.087 0.000 1.214 200 D CA 0.085 54.054 54.000 -0.052 0.000 0.877 200 D CB 0.258 41.057 40.800 -0.002 0.000 1.111 200 D HN 0.279 nan 8.370 nan 0.000 0.478 201 L N 1.869 123.023 121.223 -0.116 0.000 2.334 201 L HA 0.554 4.894 4.340 -0.000 0.000 0.272 201 L C -0.063 176.734 176.870 -0.122 0.000 1.020 201 L CA -1.098 53.688 54.840 -0.090 0.000 0.812 201 L CB 1.252 43.279 42.059 -0.053 0.000 1.264 201 L HN 0.136 nan 8.230 nan 0.000 0.439 202 I N 2.420 122.952 120.570 -0.062 0.000 2.557 202 I HA 0.176 4.346 4.170 -0.000 0.000 0.277 202 I C -0.090 176.077 176.117 0.085 0.000 1.106 202 I CA -0.104 61.200 61.300 0.006 0.000 1.180 202 I CB 1.428 39.421 38.000 -0.011 0.000 1.392 202 I HN 0.255 nan 8.210 nan 0.000 0.506 203 V N 6.954 126.927 119.914 0.098 0.000 2.470 203 V HA 0.483 4.603 4.120 -0.000 0.000 0.276 203 V C -0.041 176.167 176.094 0.190 0.000 1.040 203 V CA 0.262 62.610 62.300 0.080 0.000 1.008 203 V CB 0.397 32.251 31.823 0.052 0.000 0.990 203 V HN 0.792 nan 8.190 nan 0.000 0.477 204 K N 6.965 127.405 120.400 0.066 0.000 2.536 204 K HA 0.706 5.026 4.320 -0.000 0.000 0.269 204 K C -3.109 173.450 176.600 -0.069 0.000 0.965 204 K CA -2.045 54.325 56.287 0.138 0.000 0.860 204 K CB 2.004 34.656 32.500 0.254 0.000 1.423 204 K HN 0.310 nan 8.250 nan 0.000 0.438 205 P HA -0.051 nan 4.420 nan 0.000 0.264 205 P C -0.343 176.940 177.300 -0.029 0.000 1.193 205 P CA 0.130 63.189 63.100 -0.068 0.000 0.763 205 P CB 0.703 32.423 31.700 0.033 0.000 0.810 206 A N 3.914 126.700 122.820 -0.055 0.000 2.565 206 A HA 0.090 4.410 4.320 -0.000 0.000 0.237 206 A C 1.454 179.034 177.584 -0.008 0.000 1.053 206 A CA -0.038 51.981 52.037 -0.031 0.000 0.755 206 A CB -0.301 18.675 19.000 -0.041 0.000 0.980 206 A HN 0.516 nan 8.150 nan 0.000 0.506 207 V N -0.420 119.495 119.914 0.002 0.000 3.636 207 V HA 0.175 4.295 4.120 -0.000 0.000 0.279 207 V C 0.533 176.630 176.094 0.004 0.000 1.263 207 V CA 0.873 63.179 62.300 0.010 0.000 1.182 207 V CB -1.923 29.909 31.823 0.015 0.000 0.955 207 V HN 0.775 nan 8.190 nan 0.000 0.443 208 K N 0.057 120.455 120.400 -0.003 0.000 1.956 208 K HA 0.896 5.216 4.320 -0.000 0.000 0.245 208 K C -0.056 176.539 176.600 -0.008 0.000 1.015 208 K CA -0.223 56.061 56.287 -0.005 0.000 0.864 208 K CB 1.533 34.029 32.500 -0.007 0.000 1.570 208 K HN 0.203 nan 8.250 nan 0.000 0.577 209 A N 0.000 122.815 122.820 -0.009 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 209 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486