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 3mka_1_I DATA FIRST_RESID 5 DATA SEQUENCE YFISPEQAMR ERSELARKGI ARAKSVVALA YAGGVLFVAE NPSRSLQKIS DATA SEQUENCE ELYDRVGFAA AGKFNEFDNL RRGGIQFADT RGYAYDRRDV TGRQLANVYA DATA SEQUENCE QTLGTIFTEQ AKPYEVELCV AEVAHYGETK RPELYRITYD GSIADEPHFV DATA SEQUENCE VMGGTTEPIA NALKESYAEN ASLTDALRIA VAALRAGSXX XXXXXXXXXX DATA SEQUENCE XASLEVAVLD ANRPRRAFRR ITGSALQALL 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.845 175.900 -0.092 0.000 1.272 5 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 5 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 6 F N 2.699 122.707 119.950 0.097 0.000 2.371 6 F HA 0.738 5.265 4.527 -0.000 0.000 0.329 6 F C 0.803 176.530 175.800 -0.122 0.000 1.107 6 F CA -0.392 57.595 58.000 -0.021 0.000 1.137 6 F CB 1.228 40.239 39.000 0.017 0.000 1.214 6 F HN 0.588 nan 8.300 nan 0.000 0.536 7 I N -1.386 119.229 120.570 0.074 0.000 3.145 7 I HA 0.729 4.899 4.170 -0.000 0.000 0.313 7 I C -0.825 175.306 176.117 0.023 0.000 1.122 7 I CA -0.999 60.282 61.300 -0.032 0.000 0.987 7 I CB 2.177 40.093 38.000 -0.140 0.000 1.236 7 I HN 0.486 nan 8.210 nan 0.000 0.453 8 S N 1.021 116.719 115.700 -0.002 0.000 2.651 8 S HA 0.579 5.049 4.470 -0.000 0.000 0.291 8 S C -2.144 172.462 174.600 0.009 0.000 1.141 8 S CA -1.297 56.910 58.200 0.012 0.000 1.027 8 S CB 1.530 64.736 63.200 0.011 0.000 1.043 8 S HN 0.565 nan 8.310 nan 0.000 0.530 9 P HA -0.277 nan 4.420 nan 0.000 0.218 9 P C 1.674 178.988 177.300 0.025 0.000 1.165 9 P CA 1.830 64.942 63.100 0.020 0.000 0.922 9 P CB -0.006 31.707 31.700 0.022 0.000 0.794 10 E N -0.360 119.854 120.200 0.024 0.000 2.110 10 E HA -0.283 4.067 4.350 -0.000 0.000 0.193 10 E C 1.994 178.609 176.600 0.025 0.000 0.988 10 E CA 1.531 57.948 56.400 0.029 0.000 0.804 10 E CB -0.423 29.291 29.700 0.023 0.000 0.745 10 E HN 0.102 nan 8.360 nan 0.000 0.458 11 Q N 0.936 120.741 119.800 0.007 0.000 1.967 11 Q HA -0.054 4.286 4.340 -0.000 0.000 0.202 11 Q C 2.194 178.187 176.000 -0.011 0.000 0.985 11 Q CA 2.574 58.370 55.803 -0.011 0.000 0.839 11 Q CB -0.980 27.733 28.738 -0.041 0.000 0.906 11 Q HN 0.317 nan 8.270 nan 0.000 0.423 12 A N 0.582 123.391 122.820 -0.020 0.000 1.909 12 A HA -0.319 4.001 4.320 -0.000 0.000 0.221 12 A C 2.046 179.626 177.584 -0.006 0.000 1.223 12 A CA 2.718 54.737 52.037 -0.030 0.000 0.658 12 A CB -0.869 18.113 19.000 -0.029 0.000 0.831 12 A HN 0.503 nan 8.150 nan 0.000 0.462 13 M N -1.160 118.464 119.600 0.041 0.000 2.080 13 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 13 M C 2.199 178.588 176.300 0.148 0.000 1.068 13 M CA 2.096 57.471 55.300 0.125 0.000 1.109 13 M CB -1.374 31.323 32.600 0.161 0.000 1.342 13 M HN 0.636 nan 8.290 nan 0.000 0.405 14 R N 0.409 120.964 120.500 0.091 0.000 2.081 14 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 14 R C 1.995 178.336 176.300 0.068 0.000 1.131 14 R CA 1.571 57.721 56.100 0.083 0.000 0.960 14 R CB -0.012 30.316 30.300 0.048 0.000 0.856 14 R HN 0.481 nan 8.270 nan 0.000 0.436 15 E N 0.113 120.329 120.200 0.027 0.000 2.031 15 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 15 E C 2.258 178.862 176.600 0.007 0.000 0.994 15 E CA 1.169 57.569 56.400 -0.000 0.000 0.800 15 E CB -0.143 29.533 29.700 -0.039 0.000 0.752 15 E HN 0.376 nan 8.360 nan 0.000 0.447 16 R N 0.671 121.166 120.500 -0.007 0.000 2.080 16 R HA -0.135 4.205 4.340 -0.000 0.000 0.236 16 R C 2.689 179.062 176.300 0.121 0.000 1.137 16 R CA 1.523 57.595 56.100 -0.046 0.000 0.943 16 R CB -0.531 29.599 30.300 -0.283 0.000 0.846 16 R HN 0.045 nan 8.270 nan 0.000 0.431 17 S N 0.400 116.281 115.700 0.301 0.000 2.374 17 S HA -0.186 4.284 4.470 -0.000 0.000 0.227 17 S C 1.841 176.509 174.600 0.114 0.000 1.037 17 S CA 1.335 59.787 58.200 0.420 0.000 1.024 17 S CB -0.103 63.341 63.200 0.406 0.000 0.861 17 S HN 0.234 nan 8.310 nan 0.000 0.456 18 E N 1.025 121.266 120.200 0.068 0.000 2.031 18 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 18 E C 2.159 178.732 176.600 -0.044 0.000 0.994 18 E CA 1.015 57.421 56.400 0.009 0.000 0.800 18 E CB -0.823 28.888 29.700 0.017 0.000 0.752 18 E HN 0.554 nan 8.360 nan 0.000 0.447 19 L N 0.463 121.663 121.223 -0.037 0.000 2.021 19 L HA -0.287 4.053 4.340 -0.000 0.000 0.215 19 L C 2.282 179.092 176.870 -0.100 0.000 1.074 19 L CA 1.866 56.675 54.840 -0.051 0.000 0.760 19 L CB -0.293 41.743 42.059 -0.038 0.000 0.889 19 L HN 0.093 nan 8.230 nan 0.000 0.433 20 A N -0.342 122.372 122.820 -0.177 0.000 1.832 20 A HA -0.268 4.052 4.320 -0.000 0.000 0.214 20 A C 2.378 179.723 177.584 -0.399 0.000 1.200 20 A CA 1.751 53.567 52.037 -0.368 0.000 0.610 20 A CB -0.808 17.677 19.000 -0.857 0.000 0.842 20 A HN 0.464 nan 8.150 nan 0.000 0.444 21 R N -0.082 120.151 120.500 -0.446 0.000 2.134 21 R HA -0.251 4.089 4.340 -0.000 0.000 0.248 21 R C 2.223 178.462 176.300 -0.101 0.000 1.143 21 R CA 2.326 58.296 56.100 -0.217 0.000 0.957 21 R CB -0.316 29.934 30.300 -0.084 0.000 0.867 21 R HN 0.580 nan 8.270 nan 0.000 0.441 22 K N -1.154 119.199 120.400 -0.079 0.000 2.009 22 K HA -0.110 4.210 4.320 -0.000 0.000 0.210 22 K C 2.112 178.690 176.600 -0.035 0.000 1.049 22 K CA 1.520 57.783 56.287 -0.040 0.000 0.929 22 K CB -0.495 31.987 32.500 -0.030 0.000 0.714 22 K HN 0.389 nan 8.250 nan 0.000 0.440 23 G N 1.281 110.052 108.800 -0.048 0.000 2.469 23 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 23 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 23 G C 1.497 176.392 174.900 -0.008 0.000 1.136 23 G CA 1.078 46.162 45.100 -0.026 0.000 0.759 23 G HN 0.175 nan 8.290 nan 0.000 0.562 24 I N 1.175 121.731 120.570 -0.023 0.000 2.286 24 I HA -0.065 4.105 4.170 -0.000 0.000 0.245 24 I C 3.287 179.414 176.117 0.017 0.000 1.104 24 I CA 0.782 62.089 61.300 0.011 0.000 1.397 24 I CB -0.284 37.725 38.000 0.016 0.000 1.072 24 I HN 0.219 nan 8.210 nan 0.000 0.417 25 A N 1.034 123.856 122.820 0.004 0.000 1.927 25 A HA -0.290 4.030 4.320 -0.000 0.000 0.220 25 A C 2.370 179.963 177.584 0.014 0.000 1.185 25 A CA 2.115 54.158 52.037 0.010 0.000 0.639 25 A CB -0.771 18.231 19.000 0.003 0.000 0.820 25 A HN 0.445 nan 8.150 nan 0.000 0.451 26 R N -0.523 119.984 120.500 0.012 0.000 2.328 26 R HA 0.297 4.637 4.340 -0.000 0.000 0.200 26 R C 0.476 176.793 176.300 0.028 0.000 0.983 26 R CA 0.573 56.683 56.100 0.016 0.000 1.062 26 R CB -0.338 29.968 30.300 0.010 0.000 0.956 26 R HN 0.500 nan 8.270 nan 0.000 0.479 27 A N 0.774 123.617 122.820 0.039 0.000 2.288 27 A HA 0.474 4.794 4.320 -0.000 0.000 0.328 27 A C -0.774 176.840 177.584 0.051 0.000 1.123 27 A CA -0.927 51.145 52.037 0.059 0.000 0.861 27 A CB 0.805 19.861 19.000 0.093 0.000 1.272 27 A HN 0.282 nan 8.150 nan 0.000 0.490 28 K N 0.404 120.841 120.400 0.061 0.000 2.344 28 K HA 0.380 4.700 4.320 -0.000 0.000 0.260 28 K C -0.002 176.620 176.600 0.036 0.000 0.988 28 K CA 0.296 56.611 56.287 0.047 0.000 0.909 28 K CB 0.146 32.682 32.500 0.059 0.000 0.968 28 K HN 0.425 nan 8.250 nan 0.000 0.505 29 S N -0.108 115.608 115.700 0.026 0.000 2.638 29 S HA 0.670 5.140 4.470 -0.000 0.000 0.298 29 S C -0.888 173.722 174.600 0.016 0.000 1.111 29 S CA -0.978 57.232 58.200 0.017 0.000 1.027 29 S CB 1.285 64.494 63.200 0.016 0.000 1.064 29 S HN 0.324 nan 8.310 nan 0.000 0.525 30 V N 1.630 121.551 119.914 0.012 0.000 2.888 30 V HA 0.735 4.855 4.120 -0.000 0.000 0.309 30 V C -0.668 175.455 176.094 0.048 0.000 1.114 30 V CA -0.952 61.364 62.300 0.027 0.000 0.940 30 V CB 1.455 33.277 31.823 -0.003 0.000 1.021 30 V HN 0.756 nan 8.190 nan 0.000 0.426 31 V N 0.036 119.993 119.914 0.072 0.000 2.823 31 V HA 1.079 5.199 4.120 -0.000 0.000 0.312 31 V C -0.187 175.956 176.094 0.082 0.000 1.072 31 V CA -0.816 61.527 62.300 0.071 0.000 0.937 31 V CB 1.724 33.566 31.823 0.032 0.000 1.013 31 V HN 1.572 nan 8.190 nan 0.000 0.430 32 A N 4.532 127.382 122.820 0.051 0.000 2.381 32 A HA 0.944 5.264 4.320 -0.000 0.000 0.299 32 A C -1.188 176.375 177.584 -0.035 0.000 1.049 32 A CA -0.577 51.399 52.037 -0.102 0.000 0.715 32 A CB 1.476 20.401 19.000 -0.124 0.000 1.222 32 A HN 1.959 nan 8.150 nan 0.000 0.428 33 L N -0.224 120.967 121.223 -0.053 0.000 2.434 33 L HA 0.979 5.319 4.340 -0.000 0.000 0.260 33 L C 0.074 177.022 176.870 0.130 0.000 0.983 33 L CA -1.223 53.677 54.840 0.099 0.000 0.820 33 L CB 0.770 42.955 42.059 0.210 0.000 1.361 33 L HN 0.980 nan 8.230 nan 0.000 0.410 34 A N 1.507 124.446 122.820 0.199 0.000 2.407 34 A HA 0.666 4.986 4.320 -0.000 0.000 0.248 34 A C -0.727 177.070 177.584 0.355 0.000 1.082 34 A CA 0.331 52.494 52.037 0.210 0.000 0.785 34 A CB -0.083 19.019 19.000 0.169 0.000 1.020 34 A HN 1.369 nan 8.150 nan 0.000 0.489 35 Y N -2.171 118.178 120.300 0.081 0.000 2.725 35 Y HA 0.583 5.133 4.550 -0.000 0.000 0.333 35 Y C 0.769 176.681 175.900 0.020 0.000 1.242 35 Y CA -0.329 57.798 58.100 0.046 0.000 1.059 35 Y CB 0.741 39.213 38.460 0.019 0.000 1.306 35 Y HN 0.748 nan 8.280 nan 0.000 0.454 36 A N 1.147 123.955 122.820 -0.020 0.000 1.940 36 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 36 A C 1.972 179.283 177.584 -0.455 0.000 1.176 36 A CA 2.126 54.078 52.037 -0.143 0.000 0.631 36 A CB -1.663 17.352 19.000 0.026 0.000 0.814 36 A HN 1.351 nan 8.150 nan 0.000 0.446 37 G N -2.006 106.178 108.800 -1.027 0.000 2.471 37 G HA2 0.315 4.275 3.960 -0.000 0.000 0.219 37 G HA3 0.315 4.275 3.960 -0.000 0.000 0.219 37 G C 1.090 175.327 174.900 -1.105 0.000 1.125 37 G CA 1.202 45.701 45.100 -1.002 0.000 0.775 37 G HN 1.618 nan 8.290 nan 0.000 0.548 38 G N -1.652 106.257 108.800 -1.485 0.000 2.145 38 G HA2 0.005 3.965 3.960 -0.000 0.000 0.203 38 G HA3 0.005 3.965 3.960 -0.000 0.000 0.203 38 G C -0.816 173.885 174.900 -0.332 0.000 1.096 38 G CA -0.087 44.653 45.100 -0.599 0.000 1.282 38 G HN 0.730 nan 8.290 nan 0.000 0.474 39 V N 1.325 121.223 119.914 -0.026 0.000 2.604 39 V HA 0.764 4.884 4.120 -0.000 0.000 0.305 39 V C -0.511 175.615 176.094 0.053 0.000 1.043 39 V CA -0.525 61.792 62.300 0.029 0.000 0.888 39 V CB 1.531 33.268 31.823 -0.143 0.000 0.995 39 V HN 0.948 nan 8.190 nan 0.000 0.429 40 L N 4.659 125.841 121.223 -0.069 0.000 2.334 40 L HA 0.739 5.079 4.340 -0.000 0.000 0.276 40 L C -1.406 175.249 176.870 -0.359 0.000 1.014 40 L CA 0.041 54.786 54.840 -0.158 0.000 0.815 40 L CB 1.506 43.474 42.059 -0.152 0.000 1.268 40 L HN 0.460 nan 8.230 nan 0.000 0.428 41 F N 4.591 124.552 119.950 0.017 0.000 2.460 41 F HA 0.663 5.190 4.527 0.000 0.000 0.341 41 F C -0.478 175.321 175.800 -0.001 0.000 1.130 41 F CA -0.670 57.341 58.000 0.019 0.000 0.962 41 F CB 2.042 41.064 39.000 0.036 0.000 1.171 41 F HN 0.129 nan 8.300 nan 0.000 0.436 42 V N 2.867 122.885 119.914 0.174 0.000 2.638 42 V HA 0.910 5.030 4.120 -0.000 0.000 0.306 42 V C -0.595 175.553 176.094 0.091 0.000 1.052 42 V CA -0.866 61.493 62.300 0.098 0.000 0.885 42 V CB 1.575 33.420 31.823 0.037 0.000 0.999 42 V HN 0.870 nan 8.190 nan 0.000 0.424 43 A N 3.506 126.371 122.820 0.074 0.000 2.475 43 A HA 0.824 5.144 4.320 -0.000 0.000 0.301 43 A C -0.533 177.078 177.584 0.045 0.000 1.059 43 A CA -0.781 51.289 52.037 0.055 0.000 0.710 43 A CB 1.409 20.440 19.000 0.053 0.000 1.288 43 A HN 0.947 nan 8.150 nan 0.000 0.408 44 E N 1.729 121.951 120.200 0.036 0.000 2.223 44 E HA 0.447 4.797 4.350 -0.000 0.000 0.282 44 E C -0.783 175.841 176.600 0.041 0.000 1.046 44 E CA -0.643 55.776 56.400 0.032 0.000 0.857 44 E CB 0.924 30.638 29.700 0.024 0.000 1.055 44 E HN 0.403 nan 8.360 nan 0.000 0.409 45 N N 4.575 123.298 118.700 0.039 0.000 2.572 45 N HA 0.125 4.865 4.740 -0.000 0.000 0.287 45 N C -2.283 173.244 175.510 0.029 0.000 1.136 45 N CA -1.972 51.105 53.050 0.044 0.000 0.900 45 N CB 1.853 40.378 38.487 0.063 0.000 1.484 45 N HN 0.244 nan 8.380 nan 0.000 0.526 46 P HA -0.067 nan 4.420 nan 0.000 0.216 46 P C 0.663 177.963 177.300 -0.000 0.000 1.153 46 P CA 0.668 63.773 63.100 0.007 0.000 0.844 46 P CB 0.236 31.937 31.700 0.001 0.000 0.787 47 S N -0.446 115.249 115.700 -0.009 0.000 2.568 47 S HA 0.063 4.533 4.470 -0.000 0.000 0.282 47 S C 1.168 175.762 174.600 -0.009 0.000 1.338 47 S CA -0.330 57.855 58.200 -0.026 0.000 1.045 47 S CB 0.299 63.460 63.200 -0.066 0.000 0.873 47 S HN -0.009 nan 8.310 nan 0.000 0.516 48 R N 1.918 122.410 120.500 -0.013 0.000 2.365 48 R HA 0.260 4.600 4.340 -0.000 0.000 0.223 48 R C 1.231 177.535 176.300 0.006 0.000 0.899 48 R CA 0.248 56.350 56.100 0.004 0.000 1.059 48 R CB 0.064 30.367 30.300 0.005 0.000 1.086 48 R HN 0.619 nan 8.270 nan 0.000 0.522 49 S N -0.238 115.451 115.700 -0.018 0.000 2.520 49 S HA 0.305 4.775 4.470 -0.000 0.000 0.219 49 S C 0.032 174.617 174.600 -0.025 0.000 1.028 49 S CA -0.223 57.968 58.200 -0.016 0.000 0.921 49 S CB 0.647 63.827 63.200 -0.033 0.000 0.844 49 S HN 0.103 nan 8.310 nan 0.000 0.495 50 L N 4.003 125.179 121.223 -0.078 0.000 2.277 50 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 50 L C 0.272 177.209 176.870 0.112 0.000 1.028 50 L CA -0.616 54.149 54.840 -0.125 0.000 0.835 50 L CB 0.787 42.528 42.059 -0.529 0.000 1.215 50 L HN 0.265 nan 8.230 nan 0.000 0.425 51 Q N 3.143 123.115 119.800 0.285 0.000 2.354 51 Q HA 0.273 4.613 4.340 -0.000 0.000 0.244 51 Q C -0.531 175.749 176.000 0.466 0.000 0.969 51 Q CA -0.372 55.620 55.803 0.315 0.000 0.885 51 Q CB 1.775 30.675 28.738 0.271 0.000 1.241 51 Q HN 0.594 nan 8.270 nan 0.000 0.461 52 K N 1.425 122.003 120.400 0.296 0.000 2.481 52 K HA 0.379 4.699 4.320 -0.000 0.000 0.210 52 K C -0.222 176.383 176.600 0.008 0.000 1.161 52 K CA 0.012 56.395 56.287 0.158 0.000 1.023 52 K CB 0.948 33.486 32.500 0.062 0.000 0.971 52 K HN 0.562 nan 8.250 nan 0.000 0.577 53 I N 0.958 121.586 120.570 0.096 0.000 2.466 53 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 53 I C -0.679 175.543 176.117 0.175 0.000 1.026 53 I CA -0.513 60.803 61.300 0.026 0.000 1.078 53 I CB 2.165 40.163 38.000 -0.004 0.000 1.249 53 I HN -0.133 nan 8.210 nan 0.000 0.429 54 S N 3.514 119.292 115.700 0.129 0.000 2.618 54 S HA 0.339 4.809 4.470 -0.000 0.000 0.277 54 S C -0.978 173.333 174.600 -0.481 0.000 1.138 54 S CA -0.740 57.383 58.200 -0.129 0.000 0.844 54 S CB 2.447 65.612 63.200 -0.058 0.000 1.127 54 S HN 0.675 nan 8.310 nan 0.000 0.474 55 E N 0.948 120.548 120.200 -0.999 0.000 2.313 55 E HA 0.355 4.705 4.350 -0.000 0.000 0.276 55 E C -0.139 176.320 176.600 -0.234 0.000 1.031 55 E CA -0.315 55.634 56.400 -0.752 0.000 0.857 55 E CB 0.472 29.678 29.700 -0.823 0.000 1.040 55 E HN 0.542 nan 8.360 nan 0.000 0.408 56 L N 3.406 124.616 121.223 -0.022 0.000 2.435 56 L HA 0.244 4.584 4.340 -0.000 0.000 0.195 56 L C 0.166 177.162 176.870 0.210 0.000 1.072 56 L CA 0.108 54.991 54.840 0.072 0.000 0.833 56 L CB 0.306 42.459 42.059 0.157 0.000 1.081 56 L HN 0.611 nan 8.230 nan 0.000 0.485 57 Y N -0.715 119.611 120.300 0.043 0.000 2.896 57 Y HA 0.160 4.710 4.550 -0.000 0.000 0.317 57 Y C 0.612 176.562 175.900 0.083 0.000 1.444 57 Y CA -1.107 57.029 58.100 0.060 0.000 1.084 57 Y CB 0.604 39.114 38.460 0.083 0.000 1.382 57 Y HN -0.086 nan 8.280 nan 0.000 0.471 58 D N 0.354 120.618 120.400 -0.227 0.000 2.127 58 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 58 D C 0.814 177.160 176.300 0.078 0.000 1.000 58 D CA 1.898 55.844 54.000 -0.089 0.000 0.839 58 D CB 0.063 40.823 40.800 -0.068 0.000 0.955 58 D HN 0.391 nan 8.370 nan 0.000 0.446 59 R N -0.043 120.526 120.500 0.115 0.000 2.586 59 R HA 0.286 4.626 4.340 -0.000 0.000 0.336 59 R C -0.509 175.889 176.300 0.163 0.000 1.060 59 R CA -0.062 56.092 56.100 0.091 0.000 1.079 59 R CB 1.423 31.669 30.300 -0.090 0.000 1.317 59 R HN -0.000 nan 8.270 nan 0.000 0.568 60 V N 0.446 120.500 119.914 0.233 0.000 2.483 60 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 60 V C 0.327 176.605 176.094 0.306 0.000 1.027 60 V CA -0.894 61.569 62.300 0.273 0.000 0.855 60 V CB 1.839 33.824 31.823 0.271 0.000 0.995 60 V HN 0.333 nan 8.190 nan 0.000 0.424 61 G N 2.782 111.814 108.800 0.387 0.000 2.471 61 G HA2 0.744 4.704 3.960 -0.000 0.000 0.332 61 G HA3 0.744 4.704 3.960 -0.000 0.000 0.332 61 G C -1.670 173.430 174.900 0.334 0.000 1.176 61 G CA -0.534 44.803 45.100 0.396 0.000 0.949 61 G HN 0.535 nan 8.290 nan 0.000 0.488 62 F N 0.709 120.610 119.950 -0.081 0.000 2.556 62 F HA 0.739 5.266 4.527 0.000 0.000 0.314 62 F C -0.295 175.306 175.800 -0.331 0.000 1.106 62 F CA -0.757 57.174 58.000 -0.115 0.000 0.911 62 F CB 2.166 41.137 39.000 -0.048 0.000 1.190 62 F HN 0.757 nan 8.300 nan 0.000 0.448 63 A N 3.986 126.314 122.820 -0.820 0.000 2.486 63 A HA 0.976 5.296 4.320 -0.000 0.000 0.300 63 A C -1.744 175.271 177.584 -0.948 0.000 1.048 63 A CA -0.105 51.512 52.037 -0.699 0.000 0.696 63 A CB 1.353 20.168 19.000 -0.308 0.000 1.278 63 A HN 1.593 nan 8.150 nan 0.000 0.405 64 A N 0.271 122.568 122.820 -0.871 0.000 2.566 64 A HA 1.026 5.346 4.320 -0.000 0.000 0.292 64 A C -0.519 176.600 177.584 -0.775 0.000 1.112 64 A CA -0.102 51.387 52.037 -0.913 0.000 0.707 64 A CB 1.442 19.724 19.000 -1.198 0.000 1.302 64 A HN 2.605 nan 8.150 nan 0.000 0.409 65 A N -0.470 122.054 122.820 -0.493 0.000 2.486 65 A HA 0.989 5.309 4.320 -0.000 0.000 0.300 65 A C 0.140 177.746 177.584 0.036 0.000 1.048 65 A CA 0.281 52.206 52.037 -0.186 0.000 0.696 65 A CB 1.195 20.146 19.000 -0.082 0.000 1.278 65 A HN 2.837 nan 8.150 nan 0.000 0.405 66 G N 0.594 109.545 108.800 0.252 0.000 2.291 66 G HA2 0.242 4.202 3.960 -0.000 0.000 0.249 66 G HA3 0.242 4.202 3.960 -0.000 0.000 0.249 66 G C -0.754 174.337 174.900 0.319 0.000 1.340 66 G CA -0.417 44.839 45.100 0.259 0.000 1.017 66 G HN 0.844 nan 8.290 nan 0.000 0.470 67 K N 0.353 120.844 120.400 0.153 0.000 2.383 67 K HA 0.399 4.719 4.320 -0.000 0.000 0.286 67 K C 1.189 177.638 176.600 -0.252 0.000 1.051 67 K CA -0.253 56.032 56.287 -0.003 0.000 0.974 67 K CB 0.226 32.672 32.500 -0.091 0.000 0.968 67 K HN 0.415 nan 8.250 nan 0.000 0.475 68 F N 5.197 124.834 119.950 -0.522 0.000 2.025 68 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 68 F C 1.702 177.026 175.800 -0.793 0.000 1.132 68 F CA 2.620 59.984 58.000 -1.059 0.000 1.191 68 F CB -0.458 38.233 39.000 -0.515 0.000 0.963 68 F HN 0.855 nan 8.300 nan 0.000 0.481 69 N N -0.496 117.985 118.700 -0.365 0.000 2.192 69 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 69 N C 1.513 176.768 175.510 -0.426 0.000 1.013 69 N CA 1.864 54.701 53.050 -0.355 0.000 0.863 69 N CB -0.674 37.735 38.487 -0.130 0.000 0.990 69 N HN 0.542 nan 8.380 nan 0.000 0.430 70 E N -0.445 119.473 120.200 -0.470 0.000 2.112 70 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 70 E C 1.297 177.786 176.600 -0.185 0.000 0.979 70 E CA 1.139 57.228 56.400 -0.517 0.000 0.814 70 E CB -0.123 29.082 29.700 -0.826 0.000 0.762 70 E HN 0.733 nan 8.360 nan 0.000 0.460 71 F N -0.153 119.705 119.950 -0.153 0.000 2.664 71 F HA 0.219 4.746 4.527 0.000 0.000 0.296 71 F C 1.469 177.228 175.800 -0.068 0.000 1.125 71 F CA 0.333 58.329 58.000 -0.007 0.000 1.444 71 F CB -0.359 38.670 39.000 0.049 0.000 1.114 71 F HN -0.160 nan 8.300 nan 0.000 0.576 72 D N 0.701 120.865 120.400 -0.393 0.000 2.149 72 D HA -0.197 4.443 4.640 -0.000 0.000 0.201 72 D C 2.070 178.270 176.300 -0.166 0.000 0.972 72 D CA 1.256 55.018 54.000 -0.397 0.000 0.835 72 D CB -0.349 39.912 40.800 -0.898 0.000 0.966 72 D HN 0.193 nan 8.370 nan 0.000 0.476 73 N N -0.227 118.396 118.700 -0.128 0.000 2.069 73 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 73 N C 1.527 177.087 175.510 0.084 0.000 1.031 73 N CA 0.777 53.829 53.050 0.003 0.000 0.852 73 N CB -0.109 38.423 38.487 0.077 0.000 1.018 73 N HN 0.191 nan 8.380 nan 0.000 0.423 74 L N 1.380 122.707 121.223 0.172 0.000 2.291 74 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 74 L C 2.431 179.365 176.870 0.107 0.000 1.120 74 L CA 0.891 55.882 54.840 0.252 0.000 0.799 74 L CB -0.851 41.405 42.059 0.328 0.000 0.925 74 L HN 0.159 nan 8.230 nan 0.000 0.446 75 R N -0.445 119.970 120.500 -0.141 0.000 2.062 75 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 75 R C 2.371 178.519 176.300 -0.253 0.000 1.128 75 R CA 0.931 56.689 56.100 -0.570 0.000 0.960 75 R CB 0.039 30.005 30.300 -0.557 0.000 0.855 75 R HN 0.232 nan 8.270 nan 0.000 0.432 76 R N -0.558 119.867 120.500 -0.125 0.000 2.080 76 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 76 R C 2.357 178.639 176.300 -0.030 0.000 1.137 76 R CA 1.579 57.639 56.100 -0.067 0.000 0.943 76 R CB -0.672 29.602 30.300 -0.044 0.000 0.846 76 R HN 0.376 nan 8.270 nan 0.000 0.431 77 G N -0.210 108.592 108.800 0.003 0.000 2.448 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 77 G C 1.402 176.297 174.900 -0.008 0.000 1.127 77 G CA 0.798 45.906 45.100 0.014 0.000 0.766 77 G HN 0.474 nan 8.290 nan 0.000 0.552 78 G N 0.718 109.504 108.800 -0.024 0.000 2.430 78 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 78 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 78 G C 1.687 176.596 174.900 0.014 0.000 1.146 78 G CA 0.383 45.436 45.100 -0.078 0.000 0.793 78 G HN 0.434 nan 8.290 nan 0.000 0.537 79 I N 0.200 120.763 120.570 -0.012 0.000 2.315 79 I HA -0.159 4.011 4.170 -0.000 0.000 0.248 79 I C 2.950 179.087 176.117 0.033 0.000 1.117 79 I CA 0.898 62.208 61.300 0.017 0.000 1.404 79 I CB -0.078 37.909 38.000 -0.022 0.000 1.071 79 I HN 0.220 nan 8.210 nan 0.000 0.419 80 Q N -0.144 119.671 119.800 0.025 0.000 2.079 80 Q HA -0.213 4.127 4.340 -0.000 0.000 0.200 80 Q C 2.165 178.183 176.000 0.029 0.000 0.974 80 Q CA 1.665 57.480 55.803 0.020 0.000 0.840 80 Q CB -0.190 28.559 28.738 0.019 0.000 0.898 80 Q HN 0.464 nan 8.270 nan 0.000 0.430 81 F N 1.085 120.975 119.950 -0.100 0.000 2.146 81 F HA -0.147 4.380 4.527 0.000 0.000 0.298 81 F C 2.114 177.832 175.800 -0.137 0.000 1.096 81 F CA 1.336 59.265 58.000 -0.119 0.000 1.275 81 F CB -0.226 38.671 39.000 -0.171 0.000 1.008 81 F HN -0.007 nan 8.300 nan 0.000 0.480 82 A N -0.101 122.697 122.820 -0.037 0.000 1.898 82 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 82 A C 1.959 179.298 177.584 -0.408 0.000 1.181 82 A CA 1.882 53.741 52.037 -0.298 0.000 0.620 82 A CB -0.995 17.894 19.000 -0.185 0.000 0.819 82 A HN 0.422 nan 8.150 nan 0.000 0.442 83 D N -0.479 119.864 120.400 -0.095 0.000 2.097 83 D HA -0.090 4.550 4.640 -0.000 0.000 0.195 83 D C 2.060 178.341 176.300 -0.031 0.000 0.989 83 D CA 1.882 55.914 54.000 0.053 0.000 0.827 83 D CB -0.618 40.225 40.800 0.072 0.000 0.966 83 D HN 0.387 nan 8.370 nan 0.000 0.456 84 T N 1.028 115.513 114.554 -0.115 0.000 2.746 84 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 84 T C 1.890 176.510 174.700 -0.133 0.000 1.039 84 T CA 0.867 62.901 62.100 -0.109 0.000 1.142 84 T CB 0.066 68.844 68.868 -0.150 0.000 0.866 84 T HN 0.113 nan 8.240 nan 0.000 0.444 85 R N 0.674 120.996 120.500 -0.297 0.000 2.115 85 R HA 0.071 4.411 4.340 -0.000 0.000 0.226 85 R C 2.793 179.069 176.300 -0.040 0.000 1.100 85 R CA 1.123 57.101 56.100 -0.203 0.000 0.980 85 R CB -0.903 29.145 30.300 -0.419 0.000 0.875 85 R HN 0.465 nan 8.270 nan 0.000 0.445 86 G N -0.365 108.371 108.800 -0.107 0.000 2.484 86 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.218 86 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.218 86 G C 1.207 176.197 174.900 0.149 0.000 1.130 86 G CA 0.121 45.253 45.100 0.053 0.000 0.784 86 G HN 0.284 nan 8.290 nan 0.000 0.543 87 Y N 1.525 121.809 120.300 -0.028 0.000 2.262 87 Y HA 0.326 4.875 4.550 -0.000 0.000 0.295 87 Y C 2.793 178.620 175.900 -0.122 0.000 1.121 87 Y CA 0.799 58.872 58.100 -0.046 0.000 1.144 87 Y CB -0.255 38.171 38.460 -0.056 0.000 1.043 87 Y HN 0.184 nan 8.280 nan 0.000 0.528 88 A N -1.053 121.655 122.820 -0.187 0.000 2.019 88 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 88 A C 0.687 177.823 177.584 -0.747 0.000 1.164 88 A CA 1.540 53.272 52.037 -0.508 0.000 0.644 88 A CB -0.658 17.982 19.000 -0.601 0.000 0.805 88 A HN 0.563 nan 8.150 nan 0.000 0.449 89 Y N -1.991 118.241 120.300 -0.113 0.000 2.443 89 Y HA 0.531 5.081 4.550 0.000 0.000 0.140 89 Y C 0.038 175.894 175.900 -0.073 0.000 1.476 89 Y CA -0.535 57.511 58.100 -0.090 0.000 1.595 89 Y CB 0.040 38.456 38.460 -0.074 0.000 1.111 89 Y HN 0.154 nan 8.280 nan 0.000 0.340 90 D N -1.377 119.132 120.400 0.182 0.000 2.547 90 D HA 0.365 5.005 4.640 -0.000 0.000 0.231 90 D C 0.396 176.785 176.300 0.147 0.000 1.099 90 D CA -0.513 53.550 54.000 0.106 0.000 0.901 90 D CB 1.599 42.440 40.800 0.069 0.000 1.478 90 D HN 0.252 nan 8.370 nan 0.000 0.471 91 R N 0.717 121.330 120.500 0.188 0.000 2.117 91 R HA -0.154 4.186 4.340 -0.000 0.000 0.243 91 R C 1.453 177.938 176.300 0.308 0.000 1.143 91 R CA 1.074 57.377 56.100 0.338 0.000 0.968 91 R CB -0.109 30.357 30.300 0.276 0.000 0.863 91 R HN 0.234 nan 8.270 nan 0.000 0.444 92 R N 0.775 121.368 120.500 0.156 0.000 2.339 92 R HA -0.044 4.296 4.340 -0.000 0.000 0.199 92 R C 0.791 177.153 176.300 0.103 0.000 1.018 92 R CA 0.892 57.046 56.100 0.089 0.000 1.036 92 R CB 0.036 30.302 30.300 -0.057 0.000 0.899 92 R HN 0.236 nan 8.270 nan 0.000 0.473 93 D N -1.058 119.393 120.400 0.085 0.000 2.360 93 D HA 0.024 4.664 4.640 -0.000 0.000 0.210 93 D C -0.364 175.936 176.300 -0.001 0.000 1.047 93 D CA 0.249 54.257 54.000 0.013 0.000 0.854 93 D CB 0.596 41.366 40.800 -0.051 0.000 0.936 93 D HN -0.063 nan 8.370 nan 0.000 0.514 94 V N 2.245 122.175 119.914 0.027 0.000 2.455 94 V HA 0.158 4.278 4.120 -0.000 0.000 0.273 94 V C 0.775 176.911 176.094 0.071 0.000 1.045 94 V CA 0.110 62.379 62.300 -0.052 0.000 0.976 94 V CB 1.026 32.650 31.823 -0.332 0.000 0.993 94 V HN 0.148 nan 8.190 nan 0.000 0.475 95 T N 1.538 116.127 114.554 0.058 0.000 2.924 95 T HA 0.570 4.920 4.350 -0.000 0.000 0.291 95 T C 1.209 175.959 174.700 0.083 0.000 1.045 95 T CA -0.009 62.145 62.100 0.090 0.000 1.015 95 T CB 1.894 70.803 68.868 0.069 0.000 1.103 95 T HN 0.592 nan 8.240 nan 0.000 0.496 96 G N 0.508 109.376 108.800 0.112 0.000 2.418 96 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 96 G C 1.442 176.303 174.900 -0.064 0.000 1.158 96 G CA 0.670 45.842 45.100 0.119 0.000 0.771 96 G HN 0.852 nan 8.290 nan 0.000 0.545 97 R N 0.206 120.651 120.500 -0.092 0.000 2.103 97 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 97 R C 2.663 178.810 176.300 -0.255 0.000 1.142 97 R CA 2.046 57.950 56.100 -0.327 0.000 0.960 97 R CB -0.312 29.930 30.300 -0.097 0.000 0.858 97 R HN 0.479 nan 8.270 nan 0.000 0.439 98 Q N -0.218 119.524 119.800 -0.097 0.000 2.079 98 Q HA -0.116 4.224 4.340 -0.000 0.000 0.200 98 Q C 2.148 178.059 176.000 -0.148 0.000 0.974 98 Q CA 1.005 56.777 55.803 -0.052 0.000 0.840 98 Q CB 0.004 28.800 28.738 0.096 0.000 0.898 98 Q HN 0.268 nan 8.270 nan 0.000 0.430 99 L N 0.239 121.400 121.223 -0.103 0.000 2.083 99 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 99 L C 2.293 179.029 176.870 -0.223 0.000 1.083 99 L CA 1.771 56.478 54.840 -0.222 0.000 0.752 99 L CB -1.508 40.551 42.059 0.001 0.000 0.899 99 L HN 0.224 nan 8.230 nan 0.000 0.433 100 A N -0.240 122.491 122.820 -0.149 0.000 1.873 100 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 100 A C 2.146 179.648 177.584 -0.136 0.000 1.186 100 A CA 1.654 53.626 52.037 -0.109 0.000 0.616 100 A CB -0.646 18.081 19.000 -0.455 0.000 0.823 100 A HN 0.440 nan 8.150 nan 0.000 0.442 101 N N 0.337 118.902 118.700 -0.226 0.000 2.205 101 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 101 N C 1.617 177.002 175.510 -0.209 0.000 1.015 101 N CA 1.670 54.611 53.050 -0.182 0.000 0.862 101 N CB -0.221 38.166 38.487 -0.167 0.000 0.986 101 N HN 0.232 nan 8.380 nan 0.000 0.429 102 V N 0.250 119.948 119.914 -0.359 0.000 2.379 102 V HA -0.172 3.948 4.120 -0.000 0.000 0.245 102 V C 1.783 177.690 176.094 -0.312 0.000 1.044 102 V CA 1.147 63.150 62.300 -0.496 0.000 1.036 102 V CB -0.784 30.407 31.823 -1.053 0.000 0.664 102 V HN 0.190 nan 8.190 nan 0.000 0.453 103 Y N 0.970 121.153 120.300 -0.195 0.000 2.181 103 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 103 Y C 2.563 178.414 175.900 -0.081 0.000 1.146 103 Y CA 1.022 59.065 58.100 -0.095 0.000 1.164 103 Y CB -1.211 37.234 38.460 -0.024 0.000 0.982 103 Y HN 0.187 nan 8.280 nan 0.000 0.515 104 A N -0.307 122.554 122.820 0.069 0.000 1.865 104 A HA -0.321 3.999 4.320 -0.000 0.000 0.217 104 A C 2.164 179.732 177.584 -0.026 0.000 1.191 104 A CA 2.150 54.186 52.037 -0.002 0.000 0.623 104 A CB -0.883 18.095 19.000 -0.036 0.000 0.826 104 A HN 0.439 nan 8.150 nan 0.000 0.444 105 Q N -0.835 118.933 119.800 -0.053 0.000 2.084 105 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 105 Q C 2.221 178.197 176.000 -0.041 0.000 0.978 105 Q CA 2.369 58.138 55.803 -0.056 0.000 0.844 105 Q CB -0.421 28.266 28.738 -0.084 0.000 0.898 105 Q HN 0.730 nan 8.270 nan 0.000 0.426 106 T N 0.262 114.794 114.554 -0.037 0.000 2.701 106 T HA -0.097 4.253 4.350 -0.000 0.000 0.263 106 T C 1.730 176.415 174.700 -0.026 0.000 1.040 106 T CA 1.116 63.199 62.100 -0.029 0.000 1.147 106 T CB -0.300 68.569 68.868 0.002 0.000 0.865 106 T HN 0.177 nan 8.240 nan 0.000 0.426 107 L N 0.893 122.124 121.223 0.014 0.000 2.083 107 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 107 L C 3.022 179.918 176.870 0.043 0.000 1.083 107 L CA 1.224 56.076 54.840 0.020 0.000 0.752 107 L CB -0.985 41.105 42.059 0.052 0.000 0.899 107 L HN 0.385 nan 8.230 nan 0.000 0.433 108 G N -0.832 107.973 108.800 0.009 0.000 2.440 108 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 108 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 108 G C 1.585 176.530 174.900 0.074 0.000 1.154 108 G CA 1.446 46.557 45.100 0.019 0.000 0.767 108 G HN 0.296 nan 8.290 nan 0.000 0.552 109 T N 1.048 115.619 114.554 0.028 0.000 2.896 109 T HA 0.063 4.413 4.350 -0.000 0.000 0.263 109 T C 2.414 177.125 174.700 0.017 0.000 1.050 109 T CA 0.647 62.759 62.100 0.021 0.000 1.140 109 T CB -0.085 68.776 68.868 -0.012 0.000 0.877 109 T HN 0.246 nan 8.240 nan 0.000 0.457 110 I N 0.534 121.091 120.570 -0.022 0.000 2.163 110 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 110 I C 2.131 178.269 176.117 0.036 0.000 1.085 110 I CA 1.389 62.646 61.300 -0.071 0.000 1.347 110 I CB -0.440 37.394 38.000 -0.277 0.000 1.044 110 I HN 0.143 nan 8.210 nan 0.000 0.408 111 F N 1.737 121.679 119.950 -0.012 0.000 2.120 111 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 111 F C 2.503 178.324 175.800 0.033 0.000 1.095 111 F CA 2.232 60.260 58.000 0.047 0.000 1.249 111 F CB -0.426 38.607 39.000 0.054 0.000 0.995 111 F HN -0.029 nan 8.300 nan 0.000 0.480 112 T N -0.745 113.879 114.554 0.116 0.000 2.978 112 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 112 T C 1.494 176.177 174.700 -0.028 0.000 1.063 112 T CA 1.246 63.367 62.100 0.035 0.000 1.140 112 T CB 0.008 68.937 68.868 0.102 0.000 0.886 112 T HN 0.235 nan 8.240 nan 0.000 0.470 113 E N 0.310 120.497 120.200 -0.022 0.000 2.434 113 E HA 0.198 4.548 4.350 -0.000 0.000 0.207 113 E C 0.690 177.271 176.600 -0.032 0.000 0.929 113 E CA 0.091 56.476 56.400 -0.025 0.000 1.001 113 E CB 0.244 29.937 29.700 -0.011 0.000 1.016 113 E HN 0.400 nan 8.360 nan 0.000 0.502 114 Q N 0.335 120.113 119.800 -0.038 0.000 2.368 114 Q HA 0.314 4.654 4.340 -0.000 0.000 0.237 114 Q C 1.074 177.057 176.000 -0.029 0.000 0.987 114 Q CA 0.160 55.950 55.803 -0.020 0.000 0.896 114 Q CB 1.319 30.056 28.738 -0.001 0.000 1.241 114 Q HN 0.077 nan 8.270 nan 0.000 0.485 115 A N 2.233 125.047 122.820 -0.011 0.000 1.972 115 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 115 A C 0.834 178.398 177.584 -0.033 0.000 1.169 115 A CA 1.517 53.541 52.037 -0.023 0.000 0.635 115 A CB 0.147 19.140 19.000 -0.011 0.000 0.810 115 A HN 0.530 nan 8.150 nan 0.000 0.446 116 K N -0.266 120.132 120.400 -0.005 0.000 2.464 116 K HA 0.438 4.758 4.320 -0.000 0.000 0.253 116 K C -3.209 173.422 176.600 0.052 0.000 0.933 116 K CA -2.219 54.069 56.287 0.001 0.000 0.801 116 K CB 2.400 34.913 32.500 0.021 0.000 1.271 116 K HN -0.014 nan 8.250 nan 0.000 0.430 117 P HA 0.130 nan 4.420 nan 0.000 0.279 117 P C -0.975 176.531 177.300 0.343 0.000 1.276 117 P CA -0.437 62.762 63.100 0.165 0.000 0.801 117 P CB 0.475 32.267 31.700 0.152 0.000 1.127 118 Y N 0.051 120.453 120.300 0.170 0.000 2.359 118 Y HA 0.122 4.672 4.550 -0.000 0.000 0.334 118 Y C 1.123 177.106 175.900 0.138 0.000 1.058 118 Y CA -0.275 57.908 58.100 0.139 0.000 1.244 118 Y CB 0.123 38.674 38.460 0.152 0.000 1.187 118 Y HN 0.328 nan 8.280 nan 0.000 0.510 119 E N 3.518 123.786 120.200 0.115 0.000 2.110 119 E HA 0.334 4.684 4.350 -0.000 0.000 0.300 119 E C -0.768 175.897 176.600 0.107 0.000 1.278 119 E CA -0.293 56.140 56.400 0.056 0.000 1.365 119 E CB -0.004 29.694 29.700 -0.003 0.000 1.283 119 E HN 0.389 nan 8.360 nan 0.000 0.490 120 V N -1.581 118.449 119.914 0.192 0.000 3.147 120 V HA 0.597 4.717 4.120 -0.000 0.000 0.306 120 V C -0.962 175.232 176.094 0.166 0.000 1.209 120 V CA -1.070 61.344 62.300 0.190 0.000 1.023 120 V CB 2.449 34.422 31.823 0.249 0.000 1.059 120 V HN 0.270 nan 8.190 nan 0.000 0.435 121 E N 1.432 121.669 120.200 0.061 0.000 2.290 121 E HA 0.772 5.122 4.350 -0.000 0.000 0.274 121 E C -1.751 174.772 176.600 -0.129 0.000 0.889 121 E CA -0.766 55.642 56.400 0.015 0.000 0.760 121 E CB 2.154 31.872 29.700 0.031 0.000 1.206 121 E HN 0.903 nan 8.360 nan 0.000 0.419 122 L N 1.004 122.130 121.223 -0.163 0.000 2.359 122 L HA 0.775 5.115 4.340 -0.000 0.000 0.256 122 L C -1.169 175.563 176.870 -0.230 0.000 1.026 122 L CA -1.032 53.612 54.840 -0.325 0.000 0.828 122 L CB 1.524 43.273 42.059 -0.517 0.000 1.406 122 L HN 0.551 nan 8.230 nan 0.000 0.413 123 C N 1.249 120.374 119.300 -0.293 0.000 2.408 123 C HA 0.894 5.354 4.460 -0.000 0.000 0.321 123 C C -0.511 174.479 174.990 0.000 0.000 1.245 123 C CA -0.331 58.641 59.018 -0.077 0.000 1.523 123 C CB 1.107 28.860 27.740 0.022 0.000 2.178 123 C HN 0.661 nan 8.230 nan 0.000 0.488 124 V N 5.790 125.815 119.914 0.185 0.000 2.409 124 V HA 0.778 4.898 4.120 -0.000 0.000 0.291 124 V C 0.424 176.740 176.094 0.370 0.000 1.020 124 V CA -0.084 62.404 62.300 0.312 0.000 0.848 124 V CB 1.295 33.319 31.823 0.335 0.000 0.990 124 V HN 1.127 nan 8.190 nan 0.000 0.430 125 A N 4.212 127.271 122.820 0.399 0.000 2.365 125 A HA 0.859 5.179 4.320 -0.000 0.000 0.318 125 A C -0.608 177.157 177.584 0.301 0.000 1.091 125 A CA -0.606 51.633 52.037 0.335 0.000 0.763 125 A CB 1.476 20.690 19.000 0.357 0.000 1.248 125 A HN 0.803 nan 8.150 nan 0.000 0.442 126 E N 1.579 121.905 120.200 0.209 0.000 2.241 126 E HA 0.535 4.885 4.350 -0.000 0.000 0.263 126 E C -0.776 175.871 176.600 0.077 0.000 0.882 126 E CA -0.662 55.833 56.400 0.159 0.000 0.769 126 E CB 1.748 31.546 29.700 0.163 0.000 1.185 126 E HN 0.739 nan 8.360 nan 0.000 0.415 127 V N 1.059 121.004 119.914 0.051 0.000 3.211 127 V HA 0.889 5.009 4.120 -0.000 0.000 0.319 127 V C 0.408 176.472 176.094 -0.049 0.000 1.096 127 V CA -0.511 61.788 62.300 -0.002 0.000 1.029 127 V CB 1.188 33.012 31.823 0.002 0.000 1.137 127 V HN 0.769 nan 8.190 nan 0.000 0.453 128 A N 0.390 123.182 122.820 -0.047 0.000 2.327 128 A HA 0.425 4.745 4.320 -0.000 0.000 0.255 128 A C 0.319 177.869 177.584 -0.056 0.000 1.099 128 A CA -0.403 51.606 52.037 -0.047 0.000 0.801 128 A CB -0.294 18.704 19.000 -0.003 0.000 1.062 128 A HN 1.005 nan 8.150 nan 0.000 0.496 129 H N -0.821 118.290 119.070 0.069 0.000 2.615 129 H HA 0.088 4.644 4.556 -0.000 0.000 0.363 129 H C -0.569 174.823 175.328 0.106 0.000 1.148 129 H CA 0.373 56.483 56.048 0.103 0.000 1.401 129 H CB 0.420 30.241 29.762 0.099 0.000 1.461 129 H HN 0.637 nan 8.280 nan 0.000 0.588 130 Y N 1.047 121.447 120.300 0.166 0.000 2.916 130 Y HA -0.067 4.483 4.550 0.000 0.000 0.344 130 Y C 1.417 177.365 175.900 0.080 0.000 1.282 130 Y CA 1.778 59.934 58.100 0.094 0.000 1.604 130 Y CB -0.292 38.216 38.460 0.080 0.000 1.207 130 Y HN 0.978 nan 8.280 nan 0.000 0.561 131 G N 3.546 112.086 108.800 -0.432 0.000 2.299 131 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.237 131 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.237 131 G C 0.310 175.149 174.900 -0.101 0.000 1.027 131 G CA 0.222 45.155 45.100 -0.279 0.000 0.619 131 G HN 0.620 nan 8.290 nan 0.000 0.513 132 E N 0.719 120.909 120.200 -0.016 0.000 2.376 132 E HA 0.512 4.862 4.350 -0.000 0.000 0.254 132 E C 0.138 176.726 176.600 -0.020 0.000 1.213 132 E CA 0.398 56.805 56.400 0.011 0.000 0.945 132 E CB 0.483 30.228 29.700 0.074 0.000 1.057 132 E HN 0.475 nan 8.360 nan 0.000 0.479 133 T N -0.820 113.727 114.554 -0.011 0.000 3.009 133 T HA 0.445 4.795 4.350 -0.000 0.000 0.346 133 T C -0.626 174.067 174.700 -0.011 0.000 1.092 133 T CA -0.981 61.105 62.100 -0.024 0.000 1.080 133 T CB 0.570 69.421 68.868 -0.028 0.000 1.037 133 T HN 0.385 nan 8.240 nan 0.000 0.487 134 K N 2.584 122.977 120.400 -0.013 0.000 2.464 134 K HA 0.479 4.799 4.320 -0.000 0.000 0.253 134 K C -0.491 176.094 176.600 -0.025 0.000 0.933 134 K CA -0.930 55.352 56.287 -0.008 0.000 0.801 134 K CB 1.868 34.376 32.500 0.013 0.000 1.271 134 K HN 0.524 nan 8.250 nan 0.000 0.430 135 R N 3.471 123.953 120.500 -0.029 0.000 2.489 135 R HA 0.127 4.467 4.340 -0.000 0.000 0.287 135 R C -2.193 174.074 176.300 -0.054 0.000 1.053 135 R CA -1.438 54.634 56.100 -0.046 0.000 1.036 135 R CB -0.206 30.059 30.300 -0.057 0.000 0.966 135 R HN 0.415 nan 8.270 nan 0.000 0.432 136 P HA -0.079 nan 4.420 nan 0.000 0.270 136 P C -0.728 176.521 177.300 -0.085 0.000 1.221 136 P CA 0.306 63.370 63.100 -0.059 0.000 0.788 136 P CB 0.557 32.218 31.700 -0.065 0.000 0.904 137 E N 0.374 120.535 120.200 -0.065 0.000 2.266 137 E HA 0.586 4.936 4.350 -0.000 0.000 0.268 137 E C -1.008 175.491 176.600 -0.168 0.000 0.879 137 E CA -0.614 55.697 56.400 -0.150 0.000 0.762 137 E CB 1.369 31.045 29.700 -0.039 0.000 1.199 137 E HN 0.244 nan 8.360 nan 0.000 0.422 138 L N 2.476 123.471 121.223 -0.380 0.000 2.431 138 L HA 0.566 4.906 4.340 -0.000 0.000 0.266 138 L C -1.398 175.194 176.870 -0.464 0.000 0.978 138 L CA -0.843 53.851 54.840 -0.244 0.000 0.822 138 L CB 1.256 43.203 42.059 -0.186 0.000 1.310 138 L HN 0.526 nan 8.230 nan 0.000 0.409 139 Y N 0.868 121.169 120.300 0.001 0.000 2.492 139 Y HA 0.643 5.193 4.550 0.000 0.000 0.346 139 Y C -0.405 175.485 175.900 -0.018 0.000 0.997 139 Y CA -0.744 57.350 58.100 -0.010 0.000 1.025 139 Y CB 2.427 40.899 38.460 0.020 0.000 1.263 139 Y HN 0.453 nan 8.280 nan 0.000 0.454 140 R N 2.616 123.182 120.500 0.110 0.000 2.599 140 R HA 0.799 5.139 4.340 -0.000 0.000 0.295 140 R C -2.135 174.185 176.300 0.033 0.000 0.963 140 R CA -0.710 55.411 56.100 0.035 0.000 0.883 140 R CB 0.959 31.252 30.300 -0.011 0.000 1.171 140 R HN 0.684 nan 8.270 nan 0.000 0.450 141 I N 3.271 123.839 120.570 -0.003 0.000 2.418 141 I HA 0.239 4.409 4.170 -0.000 0.000 0.287 141 I C 0.459 176.551 176.117 -0.042 0.000 1.008 141 I CA -0.478 60.812 61.300 -0.018 0.000 1.104 141 I CB 1.994 39.995 38.000 0.003 0.000 1.264 141 I HN 0.700 nan 8.210 nan 0.000 0.438 142 T N 1.502 116.006 114.554 -0.083 0.000 2.816 142 T HA 0.259 4.609 4.350 -0.000 0.000 0.282 142 T C 1.302 175.930 174.700 -0.121 0.000 0.993 142 T CA -0.164 61.870 62.100 -0.110 0.000 0.994 142 T CB 0.491 69.203 68.868 -0.260 0.000 1.025 142 T HN 0.613 nan 8.240 nan 0.000 0.529 143 Y N -0.271 120.025 120.300 -0.005 0.000 2.207 143 Y HA -0.056 4.494 4.550 -0.000 0.000 0.287 143 Y C 2.104 177.975 175.900 -0.049 0.000 1.156 143 Y CA 1.478 59.614 58.100 0.060 0.000 1.182 143 Y CB -0.960 37.581 38.460 0.135 0.000 0.979 143 Y HN 0.691 nan 8.280 nan 0.000 0.521 144 D N 0.654 120.381 120.400 -1.121 0.000 2.263 144 D HA -0.047 4.593 4.640 -0.000 0.000 0.208 144 D C 1.986 177.944 176.300 -0.569 0.000 0.971 144 D CA 1.855 55.160 54.000 -1.159 0.000 0.867 144 D CB -0.498 39.594 40.800 -1.180 0.000 0.929 144 D HN 0.654 nan 8.370 nan 0.000 0.492 145 G N -0.980 107.613 108.800 -0.344 0.000 2.159 145 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.227 145 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.227 145 G C 0.285 175.087 174.900 -0.163 0.000 0.986 145 G CA 0.273 45.268 45.100 -0.176 0.000 0.651 145 G HN 0.381 nan 8.290 nan 0.000 0.523 146 S N -0.071 115.496 115.700 -0.222 0.000 2.576 146 S HA 0.601 5.071 4.470 -0.000 0.000 0.276 146 S C 0.217 174.760 174.600 -0.096 0.000 1.339 146 S CA 0.255 58.358 58.200 -0.161 0.000 1.039 146 S CB 1.846 64.931 63.200 -0.192 0.000 0.902 146 S HN 0.802 nan 8.310 nan 0.000 0.516 147 I N 1.482 122.020 120.570 -0.053 0.000 2.545 147 I HA 0.711 4.881 4.170 -0.000 0.000 0.292 147 I C -0.842 175.288 176.117 0.021 0.000 1.040 147 I CA -0.725 60.575 61.300 0.000 0.000 1.068 147 I CB 1.366 39.377 38.000 0.017 0.000 1.251 147 I HN 0.688 nan 8.210 nan 0.000 0.424 148 A N 5.026 127.874 122.820 0.046 0.000 2.371 148 A HA 0.466 4.786 4.320 -0.000 0.000 0.311 148 A C -1.350 176.236 177.584 0.004 0.000 1.068 148 A CA -0.565 51.478 52.037 0.011 0.000 0.744 148 A CB 1.340 20.318 19.000 -0.037 0.000 1.239 148 A HN 0.675 nan 8.150 nan 0.000 0.435 149 D N 2.078 122.443 120.400 -0.059 0.000 2.441 149 D HA 0.253 4.893 4.640 -0.000 0.000 0.221 149 D C -0.511 175.628 176.300 -0.268 0.000 1.156 149 D CA 0.121 53.992 54.000 -0.214 0.000 0.896 149 D CB 0.523 41.247 40.800 -0.127 0.000 1.028 149 D HN 0.342 nan 8.370 nan 0.000 0.509 150 E N 3.682 123.683 120.200 -0.331 0.000 2.200 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 150 E C -1.592 174.769 176.600 -0.399 0.000 1.015 150 E CA -2.015 54.182 56.400 -0.339 0.000 0.819 150 E CB 1.470 30.974 29.700 -0.327 0.000 1.081 150 E HN 0.297 nan 8.360 nan 0.000 0.397 151 P HA -0.026 nan 4.420 nan 0.000 0.218 151 P C 0.371 177.169 177.300 -0.836 0.000 1.152 151 P CA 1.305 64.047 63.100 -0.597 0.000 0.826 151 P CB 0.359 31.713 31.700 -0.575 0.000 0.790 152 H N -3.498 115.290 119.070 -0.470 0.000 2.824 152 H HA 0.319 4.875 4.556 0.000 0.000 0.238 152 H C 0.321 175.394 175.328 -0.426 0.000 0.931 152 H CA -0.044 55.693 56.048 -0.519 0.000 1.090 152 H CB 0.395 29.589 29.762 -0.947 0.000 1.433 152 H HN 0.085 nan 8.280 nan 0.000 0.437 153 F N -1.690 118.106 119.950 -0.256 0.000 2.741 153 F HA 0.706 5.233 4.527 -0.000 0.000 0.313 153 F C -1.751 173.970 175.800 -0.133 0.000 1.153 153 F CA -1.515 56.372 58.000 -0.189 0.000 0.931 153 F CB 1.127 40.008 39.000 -0.198 0.000 1.335 153 F HN -0.274 nan 8.300 nan 0.000 0.460 154 V N 1.426 121.409 119.914 0.116 0.000 2.971 154 V HA 0.778 4.898 4.120 -0.000 0.000 0.309 154 V C -1.251 174.929 176.094 0.144 0.000 1.130 154 V CA -0.811 61.524 62.300 0.059 0.000 0.964 154 V CB 2.241 34.059 31.823 -0.008 0.000 1.029 154 V HN 0.826 nan 8.190 nan 0.000 0.427 155 V N 4.959 124.943 119.914 0.116 0.000 2.709 155 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 155 V C -0.503 175.618 176.094 0.045 0.000 1.062 155 V CA -0.397 61.956 62.300 0.089 0.000 0.901 155 V CB 1.861 33.747 31.823 0.105 0.000 1.003 155 V HN 0.927 nan 8.190 nan 0.000 0.425 156 M N 2.355 121.969 119.600 0.024 0.000 2.578 156 M HA 0.844 5.324 4.480 -0.000 0.000 0.276 156 M C -0.030 176.272 176.300 0.002 0.000 1.245 156 M CA -0.321 54.983 55.300 0.006 0.000 0.871 156 M CB 2.510 35.093 32.600 -0.028 0.000 1.722 156 M HN 1.037 nan 8.290 nan 0.000 0.473 157 G N 0.398 109.204 108.800 0.010 0.000 2.719 157 G HA2 0.403 4.363 3.960 -0.000 0.000 0.686 157 G HA3 0.403 4.363 3.960 -0.000 0.000 0.686 157 G C 0.100 175.013 174.900 0.022 0.000 1.201 157 G CA -0.170 44.940 45.100 0.016 0.000 0.768 157 G HN 1.803 nan 8.290 nan 0.000 0.629 158 G N 0.369 109.184 108.800 0.024 0.000 2.594 158 G HA2 0.230 4.190 3.960 -0.000 0.000 0.297 158 G HA3 0.230 4.190 3.960 -0.000 0.000 0.297 158 G C 0.801 175.714 174.900 0.020 0.000 1.273 158 G CA 1.518 46.631 45.100 0.021 0.000 0.974 158 G HN 2.768 nan 8.290 nan 0.000 0.552 159 T N -2.080 112.484 114.554 0.017 0.000 2.738 159 T HA 0.573 4.923 4.350 -0.000 0.000 0.298 159 T C 1.392 176.103 174.700 0.018 0.000 0.962 159 T CA 0.730 62.840 62.100 0.017 0.000 0.972 159 T CB 1.215 70.091 68.868 0.013 0.000 0.928 159 T HN 1.460 nan 8.240 nan 0.000 0.474 160 T N 0.818 115.386 114.554 0.023 0.000 2.901 160 T HA 0.000 4.350 4.350 -0.000 0.000 0.252 160 T C 1.522 176.237 174.700 0.026 0.000 1.035 160 T CA 0.311 62.427 62.100 0.027 0.000 1.142 160 T CB -0.371 68.519 68.868 0.037 0.000 0.869 160 T HN 0.469 nan 8.240 nan 0.000 0.442 161 E N 2.794 123.010 120.200 0.026 0.000 2.149 161 E HA -0.130 4.220 4.350 -0.000 0.000 0.215 161 E C -0.318 176.291 176.600 0.015 0.000 1.055 161 E CA 2.279 58.694 56.400 0.025 0.000 0.870 161 E CB -1.729 27.983 29.700 0.020 0.000 0.764 161 E HN 0.495 nan 8.360 nan 0.000 0.463 162 P HA -0.160 nan 4.420 nan 0.000 0.213 162 P C 1.605 178.896 177.300 -0.014 0.000 1.170 162 P CA 1.525 64.624 63.100 -0.003 0.000 0.898 162 P CB -0.154 31.544 31.700 -0.003 0.000 0.787 163 I N -0.160 120.402 120.570 -0.014 0.000 2.208 163 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 163 I C 2.670 178.755 176.117 -0.054 0.000 1.097 163 I CA 1.675 62.956 61.300 -0.032 0.000 1.363 163 I CB -1.246 36.745 38.000 -0.015 0.000 1.051 163 I HN -0.080 nan 8.210 nan 0.000 0.413 164 A N 1.654 124.471 122.820 -0.004 0.000 1.851 164 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 164 A C 2.148 179.728 177.584 -0.007 0.000 1.195 164 A CA 2.094 54.155 52.037 0.040 0.000 0.622 164 A CB -0.796 18.265 19.000 0.101 0.000 0.831 164 A HN 0.446 nan 8.150 nan 0.000 0.444 165 N N 0.409 119.110 118.700 0.002 0.000 2.120 165 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 165 N C 1.949 177.430 175.510 -0.047 0.000 1.024 165 N CA 1.528 54.575 53.050 -0.004 0.000 0.852 165 N CB -0.634 37.856 38.487 0.004 0.000 1.003 165 N HN 0.480 nan 8.380 nan 0.000 0.424 166 A N 1.187 123.969 122.820 -0.063 0.000 1.917 166 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 166 A C 2.203 179.705 177.584 -0.136 0.000 1.182 166 A CA 1.186 53.175 52.037 -0.081 0.000 0.633 166 A CB -0.581 18.375 19.000 -0.074 0.000 0.819 166 A HN 0.148 nan 8.150 nan 0.000 0.448 167 L N -0.672 120.404 121.223 -0.245 0.000 2.131 167 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 167 L C 2.278 178.912 176.870 -0.394 0.000 1.087 167 L CA 2.074 56.637 54.840 -0.461 0.000 0.767 167 L CB -0.718 40.764 42.059 -0.961 0.000 0.917 167 L HN 0.455 nan 8.230 nan 0.000 0.441 168 K N -0.639 119.631 120.400 -0.216 0.000 2.063 168 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 168 K C 1.872 178.488 176.600 0.027 0.000 1.048 168 K CA 1.403 57.711 56.287 0.035 0.000 0.928 168 K CB 0.174 32.741 32.500 0.112 0.000 0.713 168 K HN 0.198 nan 8.250 nan 0.000 0.442 169 E N 0.035 120.227 120.200 -0.014 0.000 2.072 169 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 169 E C 1.871 178.462 176.600 -0.014 0.000 0.985 169 E CA 1.577 57.972 56.400 -0.009 0.000 0.801 169 E CB -0.226 29.463 29.700 -0.018 0.000 0.750 169 E HN 0.401 nan 8.360 nan 0.000 0.452 170 S N -0.620 115.059 115.700 -0.035 0.000 2.556 170 S HA 0.026 4.496 4.470 -0.000 0.000 0.216 170 S C 0.513 175.099 174.600 -0.024 0.000 0.970 170 S CA -0.637 57.540 58.200 -0.039 0.000 0.912 170 S CB -0.472 62.694 63.200 -0.058 0.000 0.790 170 S HN 0.171 nan 8.310 nan 0.000 0.504 171 Y N 2.928 123.160 120.300 -0.115 0.000 2.511 171 Y HA 0.450 5.000 4.550 -0.000 0.000 0.332 171 Y C 0.042 175.912 175.900 -0.050 0.000 1.177 171 Y CA -0.435 57.617 58.100 -0.080 0.000 1.422 171 Y CB 0.246 38.691 38.460 -0.024 0.000 1.271 171 Y HN 0.341 nan 8.280 nan 0.000 0.550 172 A N 6.053 128.277 122.820 -0.993 0.000 2.356 172 A HA 0.358 4.678 4.320 -0.000 0.000 0.310 172 A C 0.574 177.570 177.584 -0.980 0.000 1.075 172 A CA -0.663 50.931 52.037 -0.740 0.000 0.746 172 A CB 1.020 19.812 19.000 -0.347 0.000 1.221 172 A HN 0.912 nan 8.150 nan 0.000 0.443 173 E N 1.117 121.002 120.200 -0.524 0.000 2.077 173 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 173 E C 0.067 176.633 176.600 -0.056 0.000 0.989 173 E CA 1.209 57.508 56.400 -0.167 0.000 0.800 173 E CB 0.131 29.851 29.700 0.033 0.000 0.746 173 E HN 0.666 nan 8.360 nan 0.000 0.452 174 N N -0.178 118.479 118.700 -0.072 0.000 2.389 174 N HA 0.177 4.917 4.740 -0.000 0.000 0.260 174 N C -0.918 174.593 175.510 0.002 0.000 1.191 174 N CA -0.049 52.992 53.050 -0.015 0.000 0.885 174 N CB 0.964 39.444 38.487 -0.013 0.000 1.162 174 N HN 0.043 nan 8.380 nan 0.000 0.512 175 A N 0.450 123.258 122.820 -0.019 0.000 2.483 175 A HA 0.337 4.657 4.320 -0.000 0.000 0.238 175 A C 0.906 178.534 177.584 0.074 0.000 1.070 175 A CA -0.281 51.751 52.037 -0.008 0.000 0.770 175 A CB 0.053 19.016 19.000 -0.062 0.000 1.008 175 A HN 0.371 nan 8.150 nan 0.000 0.497 176 S N 1.671 117.389 115.700 0.030 0.000 2.589 176 S HA 0.193 4.663 4.470 -0.000 0.000 0.265 176 S C 1.080 175.650 174.600 -0.051 0.000 1.342 176 S CA 0.052 58.278 58.200 0.043 0.000 1.005 176 S CB 0.444 63.649 63.200 0.008 0.000 0.909 176 S HN 1.270 nan 8.310 nan 0.000 0.555 177 L N 1.698 122.856 121.223 -0.108 0.000 2.042 177 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 177 L C 2.368 179.094 176.870 -0.241 0.000 1.076 177 L CA 2.431 57.034 54.840 -0.395 0.000 0.749 177 L CB -1.657 40.227 42.059 -0.292 0.000 0.893 177 L HN 0.946 nan 8.230 nan 0.000 0.432 178 T N -1.118 113.361 114.554 -0.125 0.000 2.746 178 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 178 T C 1.638 176.283 174.700 -0.091 0.000 1.039 178 T CA 1.388 63.432 62.100 -0.093 0.000 1.142 178 T CB -0.488 68.346 68.868 -0.055 0.000 0.866 178 T HN 0.442 nan 8.240 nan 0.000 0.444 179 D N 1.391 121.743 120.400 -0.081 0.000 2.117 179 D HA -0.016 4.624 4.640 -0.000 0.000 0.197 179 D C 2.342 178.589 176.300 -0.087 0.000 0.987 179 D CA 1.309 55.266 54.000 -0.072 0.000 0.829 179 D CB -0.378 40.388 40.800 -0.057 0.000 0.961 179 D HN 0.354 nan 8.370 nan 0.000 0.460 180 A N 0.493 123.244 122.820 -0.116 0.000 1.933 180 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 180 A C 2.209 179.720 177.584 -0.122 0.000 1.175 180 A CA 1.328 53.295 52.037 -0.116 0.000 0.628 180 A CB -0.779 18.119 19.000 -0.170 0.000 0.814 180 A HN 0.367 nan 8.150 nan 0.000 0.444 181 L N -0.074 121.056 121.223 -0.155 0.000 2.046 181 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 181 L C 2.359 179.182 176.870 -0.079 0.000 1.077 181 L CA 1.933 56.700 54.840 -0.121 0.000 0.747 181 L CB -0.649 41.336 42.059 -0.123 0.000 0.896 181 L HN 0.335 nan 8.230 nan 0.000 0.432 182 R N -0.531 119.925 120.500 -0.073 0.000 2.075 182 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 182 R C 2.323 178.590 176.300 -0.055 0.000 1.126 182 R CA 1.817 57.883 56.100 -0.056 0.000 0.963 182 R CB -0.443 29.826 30.300 -0.051 0.000 0.858 182 R HN 0.433 nan 8.270 nan 0.000 0.435 183 I N 0.499 121.032 120.570 -0.060 0.000 2.226 183 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 183 I C 2.588 178.667 176.117 -0.064 0.000 1.100 183 I CA 1.243 62.507 61.300 -0.060 0.000 1.374 183 I CB -0.419 37.548 38.000 -0.056 0.000 1.057 183 I HN 0.185 nan 8.210 nan 0.000 0.413 184 A N 0.548 123.333 122.820 -0.058 0.000 1.902 184 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 184 A C 2.378 179.933 177.584 -0.048 0.000 1.181 184 A CA 1.685 53.689 52.037 -0.056 0.000 0.623 184 A CB -0.888 18.085 19.000 -0.044 0.000 0.818 184 A HN 0.259 nan 8.150 nan 0.000 0.443 185 V N -0.064 119.825 119.914 -0.042 0.000 2.343 185 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 185 V C 2.988 179.061 176.094 -0.034 0.000 1.051 185 V CA 1.838 64.119 62.300 -0.032 0.000 1.036 185 V CB -1.469 30.336 31.823 -0.030 0.000 0.654 185 V HN 0.591 nan 8.190 nan 0.000 0.451 186 A N 0.314 123.109 122.820 -0.041 0.000 1.902 186 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 186 A C 2.443 180.000 177.584 -0.046 0.000 1.181 186 A CA 2.136 54.148 52.037 -0.041 0.000 0.623 186 A CB -0.812 18.161 19.000 -0.045 0.000 0.818 186 A HN 0.580 nan 8.150 nan 0.000 0.443 187 A N -0.817 121.966 122.820 -0.061 0.000 1.902 187 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 187 A C 2.106 179.661 177.584 -0.048 0.000 1.181 187 A CA 1.668 53.662 52.037 -0.072 0.000 0.623 187 A CB -0.566 18.364 19.000 -0.117 0.000 0.818 187 A HN 0.496 nan 8.150 nan 0.000 0.443 188 L N 0.662 121.862 121.223 -0.037 0.000 2.046 188 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 188 L C 2.739 179.601 176.870 -0.015 0.000 1.077 188 L CA 2.417 57.245 54.840 -0.020 0.000 0.747 188 L CB -0.555 41.497 42.059 -0.012 0.000 0.896 188 L HN 0.613 nan 8.230 nan 0.000 0.432 189 R N -0.790 119.699 120.500 -0.017 0.000 2.096 189 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 189 R C 2.090 178.382 176.300 -0.013 0.000 1.127 189 R CA 1.293 57.385 56.100 -0.013 0.000 0.968 189 R CB -1.087 29.204 30.300 -0.014 0.000 0.861 189 R HN 0.269 nan 8.270 nan 0.000 0.440 190 A N 1.466 124.275 122.820 -0.018 0.000 1.933 190 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 190 A C 2.553 180.130 177.584 -0.011 0.000 1.175 190 A CA 1.592 53.619 52.037 -0.017 0.000 0.628 190 A CB -1.281 17.705 19.000 -0.024 0.000 0.814 190 A HN 0.569 nan 8.150 nan 0.000 0.444 191 G N -0.518 108.275 108.800 -0.011 0.000 2.418 191 G HA2 0.023 3.983 3.960 -0.000 0.000 0.217 191 G HA3 0.023 3.983 3.960 -0.000 0.000 0.217 191 G C 1.063 175.963 174.900 0.000 0.000 1.158 191 G CA 0.899 45.997 45.100 -0.004 0.000 0.771 191 G HN 0.520 nan 8.290 nan 0.000 0.545 207 S N -0.427 115.280 115.700 0.011 0.000 2.575 207 S HA 0.551 5.021 4.470 -0.000 0.000 0.215 207 S C 0.069 174.680 174.600 0.018 0.000 0.966 207 S CA 0.209 58.417 58.200 0.013 0.000 0.911 207 S CB 0.003 63.209 63.200 0.009 0.000 0.780 207 S HN 0.536 nan 8.310 nan 0.000 0.514 208 L N 1.670 122.905 121.223 0.020 0.000 2.365 208 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 208 L C -0.668 176.223 176.870 0.034 0.000 1.000 208 L CA -0.543 54.312 54.840 0.025 0.000 0.819 208 L CB 2.104 44.173 42.059 0.016 0.000 1.284 208 L HN 0.223 nan 8.230 nan 0.000 0.418 209 E N 2.990 123.218 120.200 0.046 0.000 2.158 209 E HA 0.684 5.034 4.350 -0.000 0.000 0.271 209 E C -1.792 174.848 176.600 0.066 0.000 0.911 209 E CA -0.549 55.888 56.400 0.061 0.000 0.767 209 E CB 1.572 31.319 29.700 0.079 0.000 1.120 209 E HN 0.445 nan 8.360 nan 0.000 0.405 210 V N 2.532 122.481 119.914 0.058 0.000 2.841 210 V HA 0.883 5.003 4.120 -0.000 0.000 0.310 210 V C -0.799 175.313 176.094 0.030 0.000 1.090 210 V CA -0.478 61.853 62.300 0.052 0.000 0.930 210 V CB 1.689 33.523 31.823 0.019 0.000 1.014 210 V HN 0.841 nan 8.190 nan 0.000 0.425 211 A N 3.235 126.075 122.820 0.034 0.000 2.612 211 A HA 0.971 5.291 4.320 -0.000 0.000 0.293 211 A C -1.208 176.363 177.584 -0.021 0.000 1.075 211 A CA -0.285 51.687 52.037 -0.108 0.000 0.680 211 A CB 2.105 20.913 19.000 -0.320 0.000 1.279 211 A HN 1.779 nan 8.150 nan 0.000 0.411 212 V N -1.443 118.390 119.914 -0.135 0.000 3.040 212 V HA 0.828 4.948 4.120 -0.000 0.000 0.312 212 V C -0.849 175.255 176.094 0.018 0.000 1.115 212 V CA -0.905 61.410 62.300 0.025 0.000 0.998 212 V CB 1.793 33.666 31.823 0.083 0.000 1.042 212 V HN 0.857 nan 8.190 nan 0.000 0.433 213 L N 2.481 123.796 121.223 0.153 0.000 2.280 213 L HA 0.606 4.946 4.340 -0.000 0.000 0.287 213 L C -1.054 175.889 176.870 0.122 0.000 1.023 213 L CA -0.121 54.831 54.840 0.186 0.000 0.819 213 L CB 1.489 43.695 42.059 0.244 0.000 1.212 213 L HN 0.885 nan 8.230 nan 0.000 0.420 214 D N 2.526 122.993 120.400 0.111 0.000 2.308 214 D HA 0.383 5.023 4.640 -0.000 0.000 0.242 214 D C 0.593 176.937 176.300 0.074 0.000 1.059 214 D CA -0.373 53.676 54.000 0.082 0.000 0.830 214 D CB 2.317 43.180 40.800 0.104 0.000 1.161 214 D HN 0.520 nan 8.370 nan 0.000 0.494 215 A N 4.328 127.159 122.820 0.017 0.000 1.933 215 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 215 A C 1.858 179.496 177.584 0.090 0.000 1.175 215 A CA 1.638 53.687 52.037 0.021 0.000 0.628 215 A CB -0.639 18.326 19.000 -0.058 0.000 0.814 215 A HN 0.683 nan 8.150 nan 0.000 0.444 216 N N 0.251 119.008 118.700 0.096 0.000 2.166 216 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 216 N C 0.671 176.411 175.510 0.383 0.000 1.019 216 N CA 0.664 53.827 53.050 0.189 0.000 0.856 216 N CB -0.424 38.142 38.487 0.133 0.000 0.993 216 N HN 0.222 nan 8.380 nan 0.000 0.426 217 R N 1.135 121.778 120.500 0.239 0.000 2.538 217 R HA 0.017 4.357 4.340 -0.000 0.000 0.282 217 R C -1.404 175.008 176.300 0.186 0.000 1.009 217 R CA -0.978 55.221 56.100 0.165 0.000 1.063 217 R CB 0.044 30.415 30.300 0.117 0.000 0.945 217 R HN 0.337 nan 8.270 nan 0.000 0.414 218 P HA -0.139 nan 4.420 nan 0.000 0.216 218 P C 0.840 178.112 177.300 -0.046 0.000 1.153 218 P CA 1.453 64.310 63.100 -0.405 0.000 0.848 218 P CB 0.407 31.783 31.700 -0.540 0.000 0.787 219 R N -1.218 119.276 120.500 -0.010 0.000 2.342 219 R HA 0.204 4.544 4.340 -0.000 0.000 0.179 219 R C 0.698 177.030 176.300 0.053 0.000 0.989 219 R CA -0.024 56.098 56.100 0.037 0.000 1.125 219 R CB 0.695 30.992 30.300 -0.005 0.000 1.211 219 R HN -0.066 nan 8.270 nan 0.000 0.568 220 R N 0.890 121.416 120.500 0.043 0.000 2.230 220 R HA 0.327 4.667 4.340 -0.000 0.000 0.337 220 R C 0.387 176.761 176.300 0.123 0.000 1.063 220 R CA 0.095 56.237 56.100 0.070 0.000 0.935 220 R CB 1.663 31.997 30.300 0.056 0.000 1.121 220 R HN 0.283 nan 8.270 nan 0.000 0.486 221 A N 4.399 127.310 122.820 0.150 0.000 1.930 221 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 221 A C 0.669 178.379 177.584 0.209 0.000 1.175 221 A CA 0.606 52.743 52.037 0.167 0.000 0.627 221 A CB -0.169 18.924 19.000 0.155 0.000 0.815 221 A HN 0.648 nan 8.150 nan 0.000 0.443 222 F N 1.096 121.113 119.950 0.112 0.000 2.578 222 F HA 0.350 4.877 4.527 0.000 0.000 0.376 222 F C 0.573 176.437 175.800 0.107 0.000 1.085 222 F CA 0.510 58.588 58.000 0.129 0.000 1.260 222 F CB 0.387 39.455 39.000 0.113 0.000 1.095 222 F HN 0.156 nan 8.300 nan 0.000 0.573 223 R N 5.316 125.627 120.500 -0.314 0.000 2.535 223 R HA 0.325 4.665 4.340 -0.000 0.000 0.274 223 R C -1.221 174.904 176.300 -0.292 0.000 1.090 223 R CA -1.018 55.002 56.100 -0.134 0.000 0.930 223 R CB 1.844 32.129 30.300 -0.025 0.000 1.223 223 R HN 0.605 nan 8.270 nan 0.000 0.441 224 R N 2.593 123.040 120.500 -0.089 0.000 2.254 224 R HA 0.394 4.734 4.340 -0.000 0.000 0.318 224 R C -0.179 176.115 176.300 -0.011 0.000 1.031 224 R CA -0.366 55.710 56.100 -0.041 0.000 0.905 224 R CB 0.914 31.271 30.300 0.094 0.000 1.050 224 R HN 0.448 nan 8.270 nan 0.000 0.456 225 I N 2.390 122.949 120.570 -0.017 0.000 2.297 225 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 225 I C 0.507 176.630 176.117 0.010 0.000 1.033 225 I CA -0.107 61.190 61.300 -0.005 0.000 1.253 225 I CB 1.533 39.522 38.000 -0.018 0.000 1.396 225 I HN 0.510 nan 8.210 nan 0.000 0.476 226 T N 3.570 118.134 114.554 0.017 0.000 2.916 226 T HA 0.680 5.030 4.350 -0.000 0.000 0.292 226 T C 0.739 175.449 174.700 0.016 0.000 1.055 226 T CA 0.440 62.553 62.100 0.022 0.000 1.009 226 T CB 1.619 70.507 68.868 0.032 0.000 1.118 226 T HN 0.924 nan 8.240 nan 0.000 0.497 227 G N 2.792 111.602 108.800 0.016 0.000 2.690 227 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.334 227 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.334 227 G C 1.380 176.285 174.900 0.008 0.000 1.250 227 G CA 1.281 46.388 45.100 0.012 0.000 0.994 227 G HN 1.317 nan 8.290 nan 0.000 0.549 228 S N 0.804 116.508 115.700 0.008 0.000 2.368 228 S HA 0.054 4.524 4.470 -0.000 0.000 0.225 228 S C 2.799 177.401 174.600 0.004 0.000 1.030 228 S CA 2.454 60.658 58.200 0.005 0.000 0.999 228 S CB -0.701 62.503 63.200 0.007 0.000 0.844 228 S HN 1.593 nan 8.310 nan 0.000 0.459 229 A N 1.564 124.387 122.820 0.005 0.000 1.933 229 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 229 A C 2.140 179.722 177.584 -0.002 0.000 1.175 229 A CA 1.381 53.420 52.037 0.003 0.000 0.628 229 A CB -0.661 18.343 19.000 0.006 0.000 0.814 229 A HN 0.414 nan 8.150 nan 0.000 0.444 230 L N -0.661 120.561 121.223 -0.001 0.000 2.056 230 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 230 L C 2.344 179.209 176.870 -0.009 0.000 1.078 230 L CA 2.627 57.463 54.840 -0.006 0.000 0.749 230 L CB -0.823 41.236 42.059 -0.001 0.000 0.901 230 L HN 0.412 nan 8.230 nan 0.000 0.433 231 Q N -0.104 119.693 119.800 -0.005 0.000 2.084 231 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 231 Q C 2.196 178.191 176.000 -0.008 0.000 0.978 231 Q CA 2.109 57.908 55.803 -0.006 0.000 0.844 231 Q CB -0.481 28.256 28.738 -0.002 0.000 0.898 231 Q HN 0.628 nan 8.270 nan 0.000 0.426 232 A N -0.160 122.656 122.820 -0.007 0.000 1.902 232 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 232 A C 1.917 179.494 177.584 -0.013 0.000 1.181 232 A CA 1.361 53.393 52.037 -0.008 0.000 0.623 232 A CB -0.749 18.248 19.000 -0.005 0.000 0.818 232 A HN 0.437 nan 8.150 nan 0.000 0.443 233 L N -0.529 120.684 121.223 -0.017 0.000 2.131 233 L HA 0.073 4.413 4.340 -0.000 0.000 0.210 233 L C 1.169 178.021 176.870 -0.030 0.000 1.092 233 L CA 1.128 55.953 54.840 -0.026 0.000 0.759 233 L CB -0.690 41.349 42.059 -0.033 0.000 0.903 233 L HN 0.354 nan 8.230 nan 0.000 0.435 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502