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 2xra_1_H DATA FIRST_RESID 3 DATA SEQUENCE QLVESGAEVK KPGSSVKVSc KTSGGTFNRL AMSWVRQAPG QGLEWMGGIP DATA SEQUENCE IFDITNYAQK FQGRVTIITD ESTSTAYMEL TSEDSAVYYc ARASYSSFDI DATA SEQUENCE WGQGTMVTVS SASTKGPSVF PLAPSSKSTS GGTAALGcLV KDYFPEPVTV DATA SEQUENCE SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ TYIcNVNHKP DATA SEQUENCE SNTKVDKKVE PKSC 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 3 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 L N 2.835 124.054 121.223 -0.007 0.000 2.362 4 L HA 0.832 5.171 4.340 -0.002 0.000 0.275 4 L C -0.931 175.935 176.870 -0.006 0.000 0.998 4 L CA -1.064 53.763 54.840 -0.022 0.000 0.820 4 L CB 2.121 44.148 42.059 -0.053 0.000 1.270 4 L HN 0.376 nan 8.230 nan 0.000 0.415 5 V N 2.189 122.094 119.914 -0.014 0.000 2.638 5 V HA 0.406 4.525 4.120 -0.002 0.000 0.306 5 V C -0.422 175.667 176.094 -0.010 0.000 1.052 5 V CA -0.677 61.620 62.300 -0.004 0.000 0.885 5 V CB 2.293 34.115 31.823 -0.003 0.000 0.999 5 V HN 0.736 nan 8.190 nan 0.000 0.424 6 E N 1.572 121.773 120.200 0.001 0.000 2.232 6 E HA 0.572 4.921 4.350 -0.002 0.000 0.264 6 E C -0.268 176.339 176.600 0.012 0.000 0.973 6 E CA -0.610 55.797 56.400 0.013 0.000 0.849 6 E CB 1.999 31.713 29.700 0.025 0.000 1.198 6 E HN 0.782 nan 8.360 nan 0.000 0.407 7 S N 0.022 115.735 115.700 0.022 0.000 2.600 7 S HA 0.334 4.803 4.470 -0.002 0.000 0.265 7 S C 0.635 175.232 174.600 -0.004 0.000 1.325 7 S CA -0.624 57.582 58.200 0.009 0.000 1.002 7 S CB 0.892 64.103 63.200 0.017 0.000 0.921 7 S HN 0.600 nan 8.310 nan 0.000 0.554 8 G N -0.116 108.673 108.800 -0.018 0.000 2.606 8 G HA2 0.501 4.460 3.960 -0.002 0.000 0.252 8 G HA3 0.501 4.460 3.960 -0.002 0.000 0.252 8 G C 0.271 175.143 174.900 -0.046 0.000 1.206 8 G CA -0.444 44.634 45.100 -0.037 0.000 0.861 8 G HN 1.220 nan 8.290 nan 0.000 0.561 9 A N 0.375 123.157 122.820 -0.063 0.000 2.466 9 A HA 0.503 4.822 4.320 -0.002 0.000 0.238 9 A C 0.383 177.920 177.584 -0.078 0.000 1.074 9 A CA 0.336 52.332 52.037 -0.068 0.000 0.774 9 A CB 0.265 19.215 19.000 -0.083 0.000 1.015 9 A HN 0.687 nan 8.150 nan 0.000 0.498 10 E N -0.404 119.759 120.200 -0.060 0.000 2.383 10 E HA 0.505 4.854 4.350 -0.002 0.000 0.275 10 E C -1.406 175.177 176.600 -0.028 0.000 0.918 10 E CA -0.854 55.515 56.400 -0.051 0.000 0.764 10 E CB 2.269 31.940 29.700 -0.048 0.000 1.252 10 E HN 0.499 nan 8.360 nan 0.000 0.449 11 V N 1.292 121.204 119.914 -0.003 0.000 2.539 11 V HA 0.576 4.695 4.120 -0.002 0.000 0.292 11 V C -0.189 175.927 176.094 0.035 0.000 1.045 11 V CA -0.745 61.582 62.300 0.045 0.000 0.945 11 V CB 1.162 33.052 31.823 0.112 0.000 0.993 11 V HN 0.488 nan 8.190 nan 0.000 0.464 12 K N 2.287 122.714 120.400 0.046 0.000 2.498 12 K HA 0.478 4.797 4.320 -0.002 0.000 0.254 12 K C -0.969 175.658 176.600 0.045 0.000 0.933 12 K CA -0.836 55.467 56.287 0.027 0.000 0.806 12 K CB 2.836 35.333 32.500 -0.006 0.000 1.301 12 K HN 0.651 nan 8.250 nan 0.000 0.432 13 K N 2.116 122.536 120.400 0.033 0.000 2.382 13 K HA 0.077 4.396 4.320 -0.002 0.000 0.275 13 K C -1.659 174.956 176.600 0.025 0.000 1.009 13 K CA -1.438 54.869 56.287 0.033 0.000 0.970 13 K CB 0.262 32.774 32.500 0.020 0.000 0.934 13 K HN 0.113 nan 8.250 nan 0.000 0.479 14 P HA -0.275 nan 4.420 nan 0.000 0.219 14 P C 1.115 178.424 177.300 0.015 0.000 1.159 14 P CA 1.787 64.904 63.100 0.028 0.000 0.944 14 P CB 0.013 31.730 31.700 0.027 0.000 0.792 15 G N -1.691 107.113 108.800 0.007 0.000 2.679 15 G HA2 -0.080 3.879 3.960 -0.002 0.000 0.212 15 G HA3 -0.080 3.879 3.960 -0.002 0.000 0.212 15 G C 0.729 175.622 174.900 -0.012 0.000 1.137 15 G CA 0.161 45.260 45.100 -0.002 0.000 0.787 15 G HN 0.270 nan 8.290 nan 0.000 0.534 16 S N -0.434 115.259 115.700 -0.013 0.000 2.617 16 S HA 0.427 4.896 4.470 -0.002 0.000 0.255 16 S C 0.648 175.222 174.600 -0.044 0.000 1.318 16 S CA 0.158 58.341 58.200 -0.027 0.000 0.978 16 S CB 0.903 64.089 63.200 -0.024 0.000 0.961 16 S HN 0.577 nan 8.310 nan 0.000 0.582 17 S N -0.443 115.220 115.700 -0.062 0.000 2.542 17 S HA 0.696 5.165 4.470 -0.002 0.000 0.293 17 S C -0.924 173.609 174.600 -0.111 0.000 1.089 17 S CA -0.776 57.369 58.200 -0.092 0.000 0.961 17 S CB 1.584 64.725 63.200 -0.099 0.000 1.062 17 S HN 0.526 nan 8.310 nan 0.000 0.483 18 V N 2.006 121.825 119.914 -0.157 0.000 2.555 18 V HA 0.676 4.795 4.120 -0.002 0.000 0.302 18 V C -0.735 175.223 176.094 -0.226 0.000 1.038 18 V CA -0.756 61.434 62.300 -0.182 0.000 0.887 18 V CB 1.635 33.328 31.823 -0.218 0.000 0.991 18 V HN 1.060 nan 8.190 nan 0.000 0.434 19 K N 5.193 125.486 120.400 -0.177 0.000 2.274 19 K HA 0.719 5.038 4.320 -0.002 0.000 0.262 19 K C -1.634 174.886 176.600 -0.134 0.000 0.961 19 K CA -0.558 55.628 56.287 -0.169 0.000 0.833 19 K CB 1.827 34.264 32.500 -0.105 0.000 1.102 19 K HN 0.561 nan 8.250 nan 0.000 0.436 20 V N 3.341 123.128 119.914 -0.212 0.000 2.459 20 V HA 0.339 4.458 4.120 -0.002 0.000 0.295 20 V C -0.087 175.998 176.094 -0.015 0.000 1.029 20 V CA -0.803 61.426 62.300 -0.119 0.000 0.874 20 V CB 1.379 33.113 31.823 -0.148 0.000 0.985 20 V HN 0.945 nan 8.190 nan 0.000 0.438 21 S N 2.902 118.636 115.700 0.056 0.000 2.651 21 S HA 0.726 5.195 4.470 -0.002 0.000 0.291 21 S C -0.533 174.101 174.600 0.057 0.000 1.141 21 S CA -0.699 57.439 58.200 -0.102 0.000 1.027 21 S CB 1.806 64.853 63.200 -0.255 0.000 1.043 21 S HN 1.018 nan 8.310 nan 0.000 0.530 22 c N 2.227 120.802 118.600 -0.042 0.000 2.727 22 c HA 0.601 5.170 4.570 -0.002 0.000 0.369 22 c C -0.802 173.272 174.090 -0.027 0.000 1.067 22 c CA -0.538 55.780 56.329 -0.019 0.000 1.273 22 c CB -0.036 42.419 42.510 -0.092 0.000 1.778 22 c HN 1.095 nan 8.230 nan 0.000 0.467 23 K N 3.573 123.959 120.400 -0.022 0.000 2.211 23 K HA 0.564 4.883 4.320 -0.002 0.000 0.275 23 K C 0.009 176.607 176.600 -0.002 0.000 1.024 23 K CA 0.048 56.337 56.287 0.003 0.000 0.887 23 K CB 1.360 33.854 32.500 -0.010 0.000 1.084 23 K HN 0.756 nan 8.250 nan 0.000 0.463 24 T N 1.015 115.563 114.554 -0.010 0.000 2.907 24 T HA 0.115 4.464 4.350 -0.002 0.000 0.284 24 T C 1.236 175.883 174.700 -0.089 0.000 1.004 24 T CA -0.399 61.658 62.100 -0.071 0.000 1.063 24 T CB 1.129 69.904 68.868 -0.155 0.000 0.992 24 T HN 0.697 nan 8.240 nan 0.000 0.483 25 S N 2.771 118.429 115.700 -0.071 0.000 2.446 25 S HA 0.118 4.587 4.470 -0.002 0.000 0.225 25 S C 2.235 176.788 174.600 -0.078 0.000 1.016 25 S CA 0.793 58.957 58.200 -0.059 0.000 0.943 25 S CB -0.721 62.458 63.200 -0.036 0.000 0.786 25 S HN 0.869 nan 8.310 nan 0.000 0.508 26 G N 1.405 110.144 108.800 -0.102 0.000 2.433 26 G HA2 0.292 4.251 3.960 -0.002 0.000 0.216 26 G HA3 0.292 4.251 3.960 -0.002 0.000 0.216 26 G C 1.273 176.084 174.900 -0.147 0.000 1.186 26 G CA 0.706 45.739 45.100 -0.112 0.000 0.779 26 G HN 1.471 nan 8.290 nan 0.000 0.543 27 G N -2.038 106.620 108.800 -0.237 0.000 2.284 27 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 27 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 27 G C 0.473 175.169 174.900 -0.340 0.000 1.009 27 G CA 0.808 45.760 45.100 -0.247 0.000 0.625 27 G HN 1.059 nan 8.290 nan 0.000 0.501 28 T N 0.239 114.596 114.554 -0.329 0.000 2.770 28 T HA 0.627 4.976 4.350 -0.002 0.000 0.283 28 T C 0.713 175.225 174.700 -0.313 0.000 0.988 28 T CA -0.461 61.480 62.100 -0.265 0.000 0.957 28 T CB 0.518 69.320 68.868 -0.110 0.000 0.930 28 T HN 0.148 nan 8.240 nan 0.000 0.443 29 F N 3.051 122.999 119.950 -0.003 0.000 2.664 29 F HA 0.236 4.762 4.527 -0.002 0.000 0.296 29 F C 1.953 177.738 175.800 -0.025 0.000 1.125 29 F CA 0.157 58.153 58.000 -0.007 0.000 1.444 29 F CB -0.292 38.710 39.000 0.003 0.000 1.114 29 F HN 0.597 nan 8.300 nan 0.000 0.576 30 N N -0.193 118.568 118.700 0.101 0.000 2.521 30 N HA -0.032 4.707 4.740 -0.002 0.000 0.188 30 N C 1.201 176.692 175.510 -0.030 0.000 1.146 30 N CA 0.140 53.196 53.050 0.011 0.000 0.893 30 N CB 0.097 38.581 38.487 -0.005 0.000 0.975 30 N HN -0.021 nan 8.380 nan 0.000 0.451 31 R N 0.416 120.923 120.500 0.012 0.000 2.535 31 R HA 0.251 4.590 4.340 -0.002 0.000 0.323 31 R C -0.725 175.660 176.300 0.143 0.000 0.979 31 R CA -0.019 56.104 56.100 0.038 0.000 1.120 31 R CB 0.182 30.491 30.300 0.015 0.000 1.306 31 R HN 0.150 nan 8.270 nan 0.000 0.540 32 L N -3.713 117.576 121.223 0.110 0.000 2.359 32 L HA 0.952 5.291 4.340 -0.002 0.000 0.256 32 L C -0.806 176.095 176.870 0.051 0.000 1.026 32 L CA -1.713 53.189 54.840 0.102 0.000 0.828 32 L CB 1.464 43.580 42.059 0.094 0.000 1.406 32 L HN -0.129 nan 8.230 nan 0.000 0.413 33 A N 2.234 125.049 122.820 -0.008 0.000 2.350 33 A HA 0.979 5.298 4.320 -0.002 0.000 0.324 33 A C -0.493 177.101 177.584 0.016 0.000 1.118 33 A CA -0.359 51.694 52.037 0.026 0.000 0.783 33 A CB 1.282 20.301 19.000 0.032 0.000 1.236 33 A HN 1.147 nan 8.150 nan 0.000 0.457 34 M N 0.281 119.907 119.600 0.043 0.000 2.569 34 M HA 0.810 5.289 4.480 -0.002 0.000 0.279 34 M C -1.105 175.185 176.300 -0.017 0.000 1.253 34 M CA -0.364 54.919 55.300 -0.027 0.000 0.867 34 M CB 2.105 34.650 32.600 -0.091 0.000 1.727 34 M HN 0.395 nan 8.290 nan 0.000 0.467 35 S N -0.265 115.311 115.700 -0.207 0.000 2.667 35 S HA 0.773 5.242 4.470 -0.002 0.000 0.292 35 S C -2.178 172.123 174.600 -0.498 0.000 1.126 35 S CA -0.557 57.526 58.200 -0.195 0.000 0.881 35 S CB 1.435 64.645 63.200 0.017 0.000 1.132 35 S HN 0.723 nan 8.310 nan 0.000 0.492 36 W N 1.206 122.258 121.300 -0.413 0.000 2.532 36 W HA 0.674 5.334 4.660 0.000 0.000 0.321 36 W C -1.070 175.254 176.519 -0.324 0.000 1.037 36 W CA -0.470 56.683 57.345 -0.321 0.000 1.220 36 W CB 1.248 30.569 29.460 -0.233 0.000 1.361 36 W HN 0.277 nan 8.180 nan 0.000 0.468 37 V N 4.521 124.445 119.914 0.017 0.000 2.604 37 V HA 0.611 4.730 4.120 -0.002 0.000 0.305 37 V C -0.054 176.172 176.094 0.220 0.000 1.043 37 V CA -1.288 61.086 62.300 0.122 0.000 0.888 37 V CB 1.701 33.624 31.823 0.166 0.000 0.995 37 V HN 0.567 nan 8.190 nan 0.000 0.429 38 R N 3.124 123.681 120.500 0.095 0.000 2.832 38 R HA 0.798 5.137 4.340 -0.002 0.000 0.271 38 R C -0.834 175.474 176.300 0.013 0.000 0.996 38 R CA -0.884 55.146 56.100 -0.117 0.000 0.977 38 R CB 1.963 31.897 30.300 -0.611 0.000 1.168 38 R HN 0.640 nan 8.270 nan 0.000 0.482 39 Q N 1.670 121.443 119.800 -0.045 0.000 2.490 39 Q HA 0.424 4.763 4.340 -0.002 0.000 0.255 39 Q C -1.661 174.319 176.000 -0.032 0.000 0.997 39 Q CA -0.493 55.335 55.803 0.041 0.000 0.709 39 Q CB 1.898 30.735 28.738 0.165 0.000 1.255 39 Q HN 0.816 nan 8.270 nan 0.000 0.486 40 A N 5.436 128.245 122.820 -0.019 0.000 2.478 40 A HA 0.511 4.830 4.320 -0.002 0.000 0.327 40 A C -2.410 175.189 177.584 0.024 0.000 1.431 40 A CA -1.480 50.553 52.037 -0.007 0.000 1.014 40 A CB 0.106 19.116 19.000 0.016 0.000 1.143 40 A HN 0.538 nan 8.150 nan 0.000 0.532 41 P HA 0.267 nan 4.420 nan 0.000 0.276 41 P C 0.194 177.516 177.300 0.037 0.000 1.253 41 P CA 0.462 63.581 63.100 0.031 0.000 0.766 41 P CB 1.343 33.059 31.700 0.027 0.000 0.845 42 G N 2.347 111.171 108.800 0.041 0.000 2.415 42 G HA2 0.571 4.530 3.960 -0.002 0.000 0.327 42 G HA3 0.571 4.530 3.960 -0.002 0.000 0.327 42 G C -1.117 173.810 174.900 0.044 0.000 1.182 42 G CA -0.260 44.864 45.100 0.040 0.000 0.924 42 G HN 0.435 nan 8.290 nan 0.000 0.470 43 Q N -0.235 119.593 119.800 0.046 0.000 2.575 43 Q HA 0.652 4.991 4.340 -0.002 0.000 0.290 43 Q C -0.114 175.917 176.000 0.052 0.000 0.963 43 Q CA 0.667 56.496 55.803 0.043 0.000 0.783 43 Q CB 2.036 30.796 28.738 0.037 0.000 1.467 43 Q HN 2.052 nan 8.270 nan 0.000 0.402 44 G N 0.319 109.150 108.800 0.052 0.000 2.746 44 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.685 44 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.685 44 G C -1.446 173.506 174.900 0.087 0.000 1.350 44 G CA -0.473 44.665 45.100 0.063 0.000 0.837 44 G HN 0.581 nan 8.290 nan 0.000 0.564 45 L N 0.396 121.683 121.223 0.107 0.000 2.305 45 L HA 0.664 5.003 4.340 -0.002 0.000 0.281 45 L C 0.582 177.572 176.870 0.200 0.000 1.085 45 L CA -0.297 54.635 54.840 0.154 0.000 0.813 45 L CB 1.573 43.733 42.059 0.167 0.000 1.157 45 L HN 0.720 nan 8.230 nan 0.000 0.436 46 E N 2.280 122.621 120.200 0.234 0.000 2.244 46 E HA 0.153 4.502 4.350 -0.002 0.000 0.260 46 E C -1.536 175.289 176.600 0.375 0.000 0.884 46 E CA -0.729 55.858 56.400 0.311 0.000 0.777 46 E CB 1.147 31.041 29.700 0.323 0.000 1.197 46 E HN 0.442 nan 8.360 nan 0.000 0.416 47 W N 6.592 128.036 121.300 0.240 0.000 2.308 47 W HA 0.099 4.758 4.660 -0.001 0.000 0.324 47 W C 0.241 176.939 176.519 0.298 0.000 1.387 47 W CA 0.244 57.727 57.345 0.231 0.000 1.250 47 W CB 0.577 30.182 29.460 0.241 0.000 1.257 47 W HN 0.719 nan 8.180 nan 0.000 0.554 48 M N 4.558 123.976 119.600 -0.303 0.000 2.552 48 M HA 0.332 4.811 4.480 -0.002 0.000 0.264 48 M C 1.029 176.933 176.300 -0.660 0.000 1.159 48 M CA 1.018 56.120 55.300 -0.330 0.000 1.176 48 M CB 0.136 32.462 32.600 -0.456 0.000 1.327 48 M HN 0.530 nan 8.290 nan 0.000 0.481 49 G N -0.865 107.098 108.800 -1.394 0.000 2.322 49 G HA2 0.512 4.471 3.960 -0.002 0.000 0.295 49 G HA3 0.512 4.471 3.960 -0.002 0.000 0.295 49 G C -1.747 172.703 174.900 -0.751 0.000 1.369 49 G CA -0.296 44.042 45.100 -1.271 0.000 0.821 49 G HN 0.316 nan 8.290 nan 0.000 0.536 50 G N -1.133 107.569 108.800 -0.162 0.000 2.692 50 G HA2 0.858 4.817 3.960 -0.002 0.000 0.291 50 G HA3 0.858 4.817 3.960 -0.002 0.000 0.291 50 G C -0.576 174.360 174.900 0.060 0.000 1.423 50 G CA 0.017 45.213 45.100 0.160 0.000 0.843 50 G HN 1.457 nan 8.290 nan 0.000 0.486 51 I N -2.655 117.964 120.570 0.082 0.000 3.567 51 I HA 0.869 5.038 4.170 -0.002 0.000 0.302 51 I C -2.674 173.489 176.117 0.075 0.000 1.158 51 I CA -2.618 58.706 61.300 0.041 0.000 1.027 51 I CB 2.277 40.277 38.000 0.001 0.000 1.363 51 I HN 0.359 nan 8.210 nan 0.000 0.480 52 P HA 0.331 nan 4.420 nan 0.000 0.534 52 P C 1.191 178.457 177.300 -0.057 0.000 1.046 52 P CA -0.117 62.981 63.100 -0.004 0.000 2.500 52 P CB 1.465 33.187 31.700 0.037 0.000 1.146 53 I N -0.826 119.624 120.570 -0.200 0.000 2.493 53 I HA -0.107 4.062 4.170 -0.002 0.000 0.254 53 I C 0.579 176.493 176.117 -0.338 0.000 1.160 53 I CA 1.594 62.684 61.300 -0.350 0.000 1.445 53 I CB 0.156 37.805 38.000 -0.585 0.000 1.086 53 I HN -0.203 nan 8.210 nan 0.000 0.433 54 F N 0.666 120.642 119.950 0.043 0.000 2.664 54 F HA 0.212 4.737 4.527 -0.002 0.000 0.303 54 F C 0.695 176.512 175.800 0.029 0.000 1.092 54 F CA -0.639 57.381 58.000 0.034 0.000 1.305 54 F CB -0.430 38.589 39.000 0.032 0.000 1.054 54 F HN 0.012 nan 8.300 nan 0.000 0.565 55 D N 1.212 121.691 120.400 0.132 0.000 2.837 55 D HA -0.213 4.426 4.640 -0.002 0.000 0.230 55 D C -0.005 176.351 176.300 0.093 0.000 1.152 55 D CA 0.627 54.680 54.000 0.088 0.000 0.736 55 D CB -1.200 39.647 40.800 0.079 0.000 1.084 55 D HN 0.273 nan 8.370 nan 0.000 0.429 56 I N 0.749 121.391 120.570 0.120 0.000 2.331 56 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 56 I C 0.608 176.744 176.117 0.032 0.000 0.998 56 I CA 0.186 61.544 61.300 0.096 0.000 1.267 56 I CB 1.546 39.635 38.000 0.148 0.000 1.386 56 I HN -0.241 nan 8.210 nan 0.000 0.476 57 T N 4.925 119.462 114.554 -0.028 0.000 2.841 57 T HA 0.413 4.762 4.350 -0.002 0.000 0.285 57 T C -0.685 173.860 174.700 -0.259 0.000 0.991 57 T CA -0.907 61.089 62.100 -0.174 0.000 0.966 57 T CB 1.088 69.827 68.868 -0.215 0.000 0.962 57 T HN 0.484 nan 8.240 nan 0.000 0.438 58 N N 1.281 119.794 118.700 -0.312 0.000 2.269 58 N HA 0.640 5.379 4.740 -0.002 0.000 0.304 58 N C -1.707 173.561 175.510 -0.403 0.000 1.072 58 N CA -0.779 52.178 53.050 -0.157 0.000 0.802 58 N CB 1.659 40.279 38.487 0.221 0.000 1.348 58 N HN 0.473 nan 8.380 nan 0.000 0.484 59 Y N 0.466 120.851 120.300 0.141 0.000 2.442 59 Y HA 0.569 5.118 4.550 -0.001 0.000 0.344 59 Y C -0.012 176.006 175.900 0.198 0.000 0.976 59 Y CA -1.326 56.805 58.100 0.051 0.000 1.040 59 Y CB 1.478 39.965 38.460 0.045 0.000 1.228 59 Y HN 0.536 nan 8.280 nan 0.000 0.451 60 A N 2.515 125.557 122.820 0.370 0.000 2.511 60 A HA 0.050 4.369 4.320 -0.002 0.000 0.242 60 A C 1.466 179.227 177.584 0.295 0.000 1.069 60 A CA -0.109 52.208 52.037 0.467 0.000 0.763 60 A CB 0.396 19.729 19.000 0.555 0.000 1.001 60 A HN 1.035 nan 8.150 nan 0.000 0.498 61 Q N 1.518 121.442 119.800 0.207 0.000 2.133 61 Q HA -0.275 4.064 4.340 -0.002 0.000 0.208 61 Q C 1.891 177.896 176.000 0.009 0.000 0.991 61 Q CA 2.470 58.336 55.803 0.104 0.000 0.867 61 Q CB -0.167 28.617 28.738 0.076 0.000 0.911 61 Q HN 0.901 nan 8.270 nan 0.000 0.417 62 K N -1.363 118.970 120.400 -0.112 0.000 2.362 62 K HA -0.105 4.214 4.320 -0.002 0.000 0.200 62 K C 0.942 177.308 176.600 -0.390 0.000 1.046 62 K CA 1.219 57.318 56.287 -0.314 0.000 0.952 62 K CB 0.045 32.245 32.500 -0.499 0.000 0.753 62 K HN 0.147 nan 8.250 nan 0.000 0.466 63 F N 1.505 121.484 119.950 0.048 0.000 2.717 63 F HA 0.246 4.772 4.527 -0.002 0.000 0.297 63 F C 0.334 176.100 175.800 -0.056 0.000 1.113 63 F CA -0.587 57.413 58.000 0.000 0.000 1.319 63 F CB -0.095 38.907 39.000 0.002 0.000 1.097 63 F HN -0.114 nan 8.300 nan 0.000 0.595 64 Q N 0.546 120.417 119.800 0.119 0.000 2.398 64 Q HA 0.239 4.578 4.340 -0.002 0.000 0.329 64 Q C 1.367 177.348 176.000 -0.032 0.000 1.079 64 Q CA 1.376 57.193 55.803 0.023 0.000 1.041 64 Q CB 0.028 28.811 28.738 0.075 0.000 1.084 64 Q HN 0.603 nan 8.270 nan 0.000 0.386 65 G N 2.757 111.491 108.800 -0.110 0.000 2.217 65 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.246 65 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.246 65 G C 0.735 175.574 174.900 -0.102 0.000 0.990 65 G CA 0.354 45.399 45.100 -0.093 0.000 0.627 65 G HN 0.642 nan 8.290 nan 0.000 0.522 66 R N -0.865 119.573 120.500 -0.104 0.000 2.453 66 R HA 0.458 4.797 4.340 -0.002 0.000 0.233 66 R C 0.471 176.669 176.300 -0.171 0.000 0.895 66 R CA 0.530 56.574 56.100 -0.094 0.000 1.028 66 R CB 1.353 31.648 30.300 -0.008 0.000 1.255 66 R HN 0.425 nan 8.270 nan 0.000 0.571 67 V N 1.859 121.612 119.914 -0.268 0.000 2.483 67 V HA 0.423 4.542 4.120 -0.002 0.000 0.295 67 V C -0.973 174.786 176.094 -0.558 0.000 1.035 67 V CA -0.009 62.073 62.300 -0.364 0.000 0.896 67 V CB 1.860 33.514 31.823 -0.282 0.000 0.986 67 V HN 0.093 nan 8.190 nan 0.000 0.447 68 T N 7.972 122.325 114.554 -0.335 0.000 2.841 68 T HA 0.601 4.950 4.350 -0.002 0.000 0.285 68 T C -0.563 174.099 174.700 -0.062 0.000 0.991 68 T CA -0.136 61.856 62.100 -0.180 0.000 0.966 68 T CB 1.182 69.958 68.868 -0.153 0.000 0.962 68 T HN 0.522 nan 8.240 nan 0.000 0.438 69 I N 3.748 124.410 120.570 0.152 0.000 2.378 69 I HA 0.551 4.720 4.170 -0.002 0.000 0.291 69 I C -0.567 175.553 176.117 0.006 0.000 0.992 69 I CA -0.794 60.501 61.300 -0.007 0.000 1.154 69 I CB 1.363 39.359 38.000 -0.006 0.000 1.315 69 I HN 0.457 nan 8.210 nan 0.000 0.448 70 I N 4.662 125.222 120.570 -0.016 0.000 2.689 70 I HA 0.448 4.617 4.170 -0.002 0.000 0.299 70 I C -0.122 175.971 176.117 -0.040 0.000 1.059 70 I CA -0.462 60.833 61.300 -0.009 0.000 1.055 70 I CB 2.622 40.619 38.000 -0.006 0.000 1.243 70 I HN 0.553 nan 8.210 nan 0.000 0.425 71 T N -0.498 113.978 114.554 -0.130 0.000 2.885 71 T HA 0.491 4.840 4.350 -0.002 0.000 0.285 71 T C -0.965 173.690 174.700 -0.075 0.000 1.019 71 T CA -0.738 61.161 62.100 -0.335 0.000 1.010 71 T CB 2.214 70.623 68.868 -0.764 0.000 1.022 71 T HN 0.437 nan 8.240 nan 0.000 0.466 72 D N 0.789 121.219 120.400 0.051 0.000 2.420 72 D HA 0.267 4.906 4.640 -0.002 0.000 0.255 72 D C 0.850 177.350 176.300 0.333 0.000 1.185 72 D CA -0.512 53.611 54.000 0.204 0.000 0.904 72 D CB 1.775 42.744 40.800 0.280 0.000 1.102 72 D HN 0.700 nan 8.370 nan 0.000 0.534 73 E N 1.379 121.753 120.200 0.290 0.000 2.097 73 E HA -0.211 4.138 4.350 -0.002 0.000 0.196 73 E C 1.708 178.403 176.600 0.159 0.000 1.000 73 E CA 1.932 58.490 56.400 0.265 0.000 0.804 73 E CB 0.156 29.957 29.700 0.168 0.000 0.740 73 E HN 0.447 nan 8.360 nan 0.000 0.454 74 S N -1.552 114.226 115.700 0.130 0.000 2.423 74 S HA -0.123 4.347 4.470 -0.002 0.000 0.231 74 S C 1.859 176.511 174.600 0.087 0.000 1.014 74 S CA 1.424 59.676 58.200 0.086 0.000 0.965 74 S CB -0.512 62.730 63.200 0.069 0.000 0.785 74 S HN 0.360 nan 8.310 nan 0.000 0.495 75 T N -1.279 113.353 114.554 0.130 0.000 3.044 75 T HA 0.308 4.657 4.350 -0.002 0.000 0.260 75 T C 0.750 175.522 174.700 0.120 0.000 1.019 75 T CA 0.387 62.559 62.100 0.119 0.000 0.921 75 T CB -0.375 68.586 68.868 0.154 0.000 1.053 75 T HN 1.118 nan 8.240 nan 0.000 0.533 76 S N 0.282 116.071 115.700 0.147 0.000 3.486 76 S HA -0.176 4.293 4.470 -0.002 0.000 0.371 76 S C 0.003 174.764 174.600 0.268 0.000 1.001 76 S CA 0.820 59.072 58.200 0.088 0.000 1.164 76 S CB -2.890 60.234 63.200 -0.126 0.000 0.911 76 S HN 0.712 nan 8.310 nan 0.000 0.472 77 T N 1.419 116.214 114.554 0.402 0.000 2.824 77 T HA 0.780 5.129 4.350 -0.002 0.000 0.282 77 T C 0.097 174.794 174.700 -0.005 0.000 0.993 77 T CA 0.002 62.197 62.100 0.158 0.000 0.967 77 T CB 1.785 70.603 68.868 -0.082 0.000 0.960 77 T HN 0.998 nan 8.240 nan 0.000 0.441 78 A N 2.834 125.584 122.820 -0.118 0.000 2.312 78 A HA 0.830 5.149 4.320 -0.002 0.000 0.328 78 A C -1.455 175.998 177.584 -0.219 0.000 1.158 78 A CA -0.622 51.303 52.037 -0.187 0.000 0.821 78 A CB 0.539 19.510 19.000 -0.047 0.000 1.170 78 A HN 0.841 nan 8.150 nan 0.000 0.490 79 Y N 0.467 120.788 120.300 0.034 0.000 2.406 79 Y HA 0.529 5.078 4.550 -0.001 0.000 0.340 79 Y C -0.038 175.610 175.900 -0.420 0.000 0.975 79 Y CA -0.783 57.245 58.100 -0.119 0.000 1.056 79 Y CB 2.225 40.606 38.460 -0.132 0.000 1.210 79 Y HN 0.797 nan 8.280 nan 0.000 0.448 80 M N 1.970 121.103 119.600 -0.778 0.000 2.383 80 M HA 0.629 5.108 4.480 -0.002 0.000 0.325 80 M C -1.227 174.711 176.300 -0.603 0.000 1.092 80 M CA -0.394 54.341 55.300 -0.942 0.000 0.961 80 M CB 2.085 33.604 32.600 -1.803 0.000 1.672 80 M HN 0.624 nan 8.290 nan 0.000 0.438 81 E N 2.667 122.613 120.200 -0.423 0.000 2.263 81 E HA 0.796 5.145 4.350 -0.002 0.000 0.264 81 E C -1.969 174.436 176.600 -0.326 0.000 0.923 81 E CA -0.894 55.308 56.400 -0.330 0.000 0.802 81 E CB 1.482 31.042 29.700 -0.234 0.000 1.228 81 E HN 0.754 nan 8.360 nan 0.000 0.417 82 L N 1.791 123.013 121.223 -0.001 0.000 2.641 82 L HA 0.304 4.643 4.340 -0.002 0.000 0.261 82 L C -0.789 176.103 176.870 0.036 0.000 0.926 82 L CA -0.317 54.533 54.840 0.017 0.000 0.917 82 L CB 1.760 43.820 42.059 0.002 0.000 1.361 82 L HN 0.599 nan 8.230 nan 0.000 0.417 83 T N 0.328 114.917 114.554 0.057 0.000 2.945 83 T HA 0.311 4.660 4.350 -0.002 0.000 0.286 83 T C 1.014 175.757 174.700 0.071 0.000 1.025 83 T CA -0.454 61.681 62.100 0.059 0.000 1.039 83 T CB 1.602 70.508 68.868 0.062 0.000 1.068 83 T HN 0.514 nan 8.240 nan 0.000 0.497 84 S N 0.659 116.399 115.700 0.065 0.000 2.571 84 S HA -0.087 4.382 4.470 -0.002 0.000 0.245 84 S C 1.448 176.095 174.600 0.078 0.000 0.976 84 S CA 0.754 58.998 58.200 0.073 0.000 0.954 84 S CB -0.217 63.022 63.200 0.065 0.000 0.756 84 S HN 0.705 nan 8.310 nan 0.000 0.535 85 E N 0.230 120.480 120.200 0.084 0.000 2.481 85 E HA 0.026 4.375 4.350 -0.002 0.000 0.198 85 E C 0.276 176.950 176.600 0.123 0.000 1.027 85 E CA 0.089 56.544 56.400 0.092 0.000 0.900 85 E CB 0.357 30.108 29.700 0.085 0.000 0.993 85 E HN 0.251 nan 8.360 nan 0.000 0.482 86 D N -0.026 120.455 120.400 0.135 0.000 2.369 86 D HA 0.060 4.699 4.640 -0.002 0.000 0.211 86 D C -0.314 176.101 176.300 0.192 0.000 1.077 86 D CA 0.143 54.255 54.000 0.187 0.000 0.842 86 D CB 0.640 41.545 40.800 0.174 0.000 0.947 86 D HN -0.092 nan 8.370 nan 0.000 0.509 87 S N 1.068 116.846 115.700 0.130 0.000 2.506 87 S HA 0.439 4.908 4.470 -0.002 0.000 0.291 87 S C 0.308 174.951 174.600 0.072 0.000 1.230 87 S CA -0.226 58.040 58.200 0.110 0.000 1.107 87 S CB 0.754 64.004 63.200 0.082 0.000 0.942 87 S HN 0.341 nan 8.310 nan 0.000 0.502 88 A N 3.315 126.176 122.820 0.068 0.000 2.540 88 A HA 0.663 4.982 4.320 -0.002 0.000 0.291 88 A C -1.253 176.265 177.584 -0.110 0.000 1.083 88 A CA -0.773 51.203 52.037 -0.102 0.000 0.650 88 A CB 0.779 19.560 19.000 -0.365 0.000 1.292 88 A HN 0.503 nan 8.150 nan 0.000 0.435 89 V N 0.921 120.708 119.914 -0.211 0.000 2.394 89 V HA 0.451 4.570 4.120 -0.002 0.000 0.282 89 V C -1.104 174.733 176.094 -0.428 0.000 1.031 89 V CA -0.151 62.008 62.300 -0.236 0.000 0.881 89 V CB 0.511 32.194 31.823 -0.232 0.000 0.982 89 V HN 0.660 nan 8.190 nan 0.000 0.451 90 Y N 3.961 124.122 120.300 -0.232 0.000 2.330 90 Y HA 0.627 5.176 4.550 -0.001 0.000 0.336 90 Y C -0.432 175.353 175.900 -0.192 0.000 1.036 90 Y CA -0.476 57.577 58.100 -0.078 0.000 1.125 90 Y CB 1.411 39.904 38.460 0.055 0.000 1.194 90 Y HN 0.539 nan 8.280 nan 0.000 0.469 91 Y N 1.675 122.117 120.300 0.237 0.000 2.409 91 Y HA 0.488 5.038 4.550 0.000 0.000 0.343 91 Y C -0.033 175.680 175.900 -0.312 0.000 0.973 91 Y CA -1.507 56.632 58.100 0.065 0.000 1.064 91 Y CB 1.314 39.920 38.460 0.244 0.000 1.207 91 Y HN 0.711 nan 8.280 nan 0.000 0.452 92 c N 1.103 119.327 118.600 -0.627 0.000 2.401 92 c HA 0.992 5.561 4.570 -0.002 0.000 0.365 92 c C 0.092 173.746 174.090 -0.726 0.000 1.250 92 c CA -0.617 54.974 56.329 -1.230 0.000 2.131 92 c CB -0.269 41.273 42.510 -1.613 0.000 2.445 92 c HN 0.992 nan 8.230 nan 0.000 0.550 93 A N 3.595 125.894 122.820 -0.869 0.000 2.549 93 A HA 0.815 5.134 4.320 -0.002 0.000 0.297 93 A C -0.639 176.591 177.584 -0.589 0.000 1.061 93 A CA -0.737 50.760 52.037 -0.901 0.000 0.690 93 A CB 1.086 19.014 19.000 -1.787 0.000 1.287 93 A HN 0.933 nan 8.150 nan 0.000 0.402 94 R N 0.641 120.921 120.500 -0.366 0.000 2.404 94 R HA 0.614 4.953 4.340 -0.002 0.000 0.291 94 R C 0.209 176.468 176.300 -0.068 0.000 1.025 94 R CA -0.105 55.892 56.100 -0.173 0.000 0.991 94 R CB 1.674 31.897 30.300 -0.128 0.000 1.053 94 R HN 0.909 nan 8.270 nan 0.000 0.479 95 A N 1.958 124.749 122.820 -0.049 0.000 2.401 95 A HA 0.153 4.472 4.320 -0.002 0.000 0.259 95 A C 0.127 177.546 177.584 -0.276 0.000 1.103 95 A CA -0.148 51.830 52.037 -0.099 0.000 0.789 95 A CB 0.910 19.848 19.000 -0.103 0.000 1.035 95 A HN 0.636 nan 8.150 nan 0.000 0.491 96 S N 1.209 116.790 115.700 -0.200 0.000 2.549 96 S HA 0.196 4.665 4.470 -0.002 0.000 0.283 96 S C 0.486 174.957 174.600 -0.215 0.000 1.320 96 S CA -0.107 57.992 58.200 -0.168 0.000 1.058 96 S CB -0.141 63.022 63.200 -0.063 0.000 0.882 96 S HN 0.517 nan 8.310 nan 0.000 0.498 97 Y N 2.724 123.023 120.300 -0.001 0.000 2.561 97 Y HA 0.026 4.574 4.550 -0.003 0.000 0.291 97 Y C 2.555 178.453 175.900 -0.004 0.000 1.141 97 Y CA 0.561 58.661 58.100 0.001 0.000 1.303 97 Y CB -0.175 38.287 38.460 0.004 0.000 1.015 97 Y HN 0.587 nan 8.280 nan 0.000 0.547 98 S N -1.204 114.557 115.700 0.103 0.000 2.436 98 S HA -0.126 4.343 4.470 -0.002 0.000 0.228 98 S C 1.981 176.593 174.600 0.020 0.000 1.014 98 S CA 0.901 59.138 58.200 0.060 0.000 0.950 98 S CB -0.210 63.016 63.200 0.043 0.000 0.784 98 S HN 0.435 nan 8.310 nan 0.000 0.504 99 S N 0.974 116.667 115.700 -0.013 0.000 2.272 99 S HA 0.165 4.634 4.470 -0.002 0.000 0.161 99 S C -0.254 174.327 174.600 -0.032 0.000 1.293 99 S CA 0.185 58.360 58.200 -0.042 0.000 2.027 99 S CB -0.393 62.752 63.200 -0.092 0.000 0.565 99 S HN 0.234 nan 8.310 nan 0.000 0.364 100 F N 2.407 122.327 119.950 -0.050 0.000 2.405 100 F HA 0.315 4.842 4.527 -0.001 0.000 0.358 100 F C 1.055 176.856 175.800 0.001 0.000 1.151 100 F CA -1.232 56.649 58.000 -0.200 0.000 1.161 100 F CB 0.610 39.276 39.000 -0.557 0.000 1.245 100 F HN 0.459 nan 8.300 nan 0.000 0.545 101 D N 1.579 122.044 120.400 0.108 0.000 2.355 101 D HA 0.056 4.695 4.640 -0.002 0.000 0.206 101 D C 0.322 176.746 176.300 0.206 0.000 1.010 101 D CA 0.627 54.734 54.000 0.179 0.000 0.875 101 D CB 0.391 41.245 40.800 0.089 0.000 0.966 101 D HN 0.381 nan 8.370 nan 0.000 0.512 102 I N 0.412 121.020 120.570 0.064 0.000 2.406 102 I HA 0.355 4.524 4.170 -0.002 0.000 0.290 102 I C -1.176 174.924 176.117 -0.028 0.000 0.999 102 I CA -0.883 60.468 61.300 0.086 0.000 1.124 102 I CB 1.381 39.396 38.000 0.025 0.000 1.289 102 I HN -0.185 nan 8.210 nan 0.000 0.441 103 W N 3.762 125.037 121.300 -0.042 0.000 2.844 103 W HA 0.678 5.336 4.660 -0.004 0.000 0.340 103 W C 0.532 177.030 176.519 -0.036 0.000 1.093 103 W CA -0.535 56.770 57.345 -0.066 0.000 1.212 103 W CB 1.539 30.943 29.460 -0.094 0.000 1.422 103 W HN 0.465 nan 8.180 nan 0.000 0.515 104 G N 1.177 110.096 108.800 0.197 0.000 2.621 104 G HA2 0.212 4.171 3.960 -0.002 0.000 0.271 104 G HA3 0.212 4.171 3.960 -0.002 0.000 0.271 104 G C 0.655 175.715 174.900 0.266 0.000 1.236 104 G CA -0.369 44.818 45.100 0.144 0.000 0.958 104 G HN 0.545 nan 8.290 nan 0.000 0.512 105 Q N -0.293 119.605 119.800 0.163 0.000 2.432 105 Q HA 0.238 4.577 4.340 -0.002 0.000 0.205 105 Q C 0.824 176.918 176.000 0.155 0.000 0.945 105 Q CA 0.954 56.854 55.803 0.161 0.000 0.924 105 Q CB -0.201 28.580 28.738 0.071 0.000 1.016 105 Q HN 1.784 nan 8.270 nan 0.000 0.503 106 G N 0.339 109.154 108.800 0.024 0.000 2.719 106 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.686 106 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.686 106 G C -0.896 173.871 174.900 -0.221 0.000 1.201 106 G CA -0.261 44.557 45.100 -0.470 0.000 0.768 106 G HN 0.208 nan 8.290 nan 0.000 0.629 107 T N 2.474 116.915 114.554 -0.188 0.000 2.840 107 T HA 0.593 4.942 4.350 -0.002 0.000 0.287 107 T C 0.388 175.082 174.700 -0.009 0.000 0.991 107 T CA -0.398 61.675 62.100 -0.045 0.000 0.964 107 T CB 1.571 70.458 68.868 0.032 0.000 0.954 107 T HN 0.755 nan 8.240 nan 0.000 0.438 108 M N 4.407 123.992 119.600 -0.026 0.000 2.120 108 M HA 0.505 4.984 4.480 -0.002 0.000 0.354 108 M C -1.346 174.970 176.300 0.027 0.000 1.287 108 M CA -0.338 54.959 55.300 -0.005 0.000 1.103 108 M CB 0.308 32.883 32.600 -0.042 0.000 1.623 108 M HN 0.330 nan 8.290 nan 0.000 0.471 109 V N 4.568 124.540 119.914 0.097 0.000 2.444 109 V HA 0.464 4.583 4.120 -0.002 0.000 0.294 109 V C -0.308 175.829 176.094 0.072 0.000 1.022 109 V CA -0.633 61.712 62.300 0.074 0.000 0.850 109 V CB 1.893 33.757 31.823 0.069 0.000 0.992 109 V HN 0.861 nan 8.190 nan 0.000 0.426 110 T N 4.169 118.741 114.554 0.031 0.000 2.797 110 T HA 0.522 4.871 4.350 -0.002 0.000 0.279 110 T C -0.288 174.453 174.700 0.069 0.000 0.991 110 T CA -0.422 61.700 62.100 0.037 0.000 0.979 110 T CB 1.696 70.547 68.868 -0.028 0.000 0.943 110 T HN 0.328 nan 8.240 nan 0.000 0.444 111 V N 3.146 123.114 119.914 0.090 0.000 2.318 111 V HA 0.406 4.525 4.120 -0.002 0.000 0.271 111 V C 0.717 176.888 176.094 0.129 0.000 1.030 111 V CA -0.086 62.270 62.300 0.093 0.000 0.844 111 V CB 0.868 32.738 31.823 0.079 0.000 1.015 111 V HN 1.015 nan 8.190 nan 0.000 0.460 112 S N 3.306 119.100 115.700 0.156 0.000 3.226 112 S HA 0.201 4.670 4.470 -0.002 0.000 0.195 112 S C 1.299 175.967 174.600 0.114 0.000 0.793 112 S CA 1.266 59.587 58.200 0.202 0.000 0.816 112 S CB 0.571 64.012 63.200 0.403 0.000 0.847 112 S HN 1.741 nan 8.310 nan 0.000 0.630 113 S N -0.254 115.503 115.700 0.096 0.000 1.613 113 S HA -0.053 4.416 4.470 -0.002 0.000 0.248 113 S C 0.074 174.678 174.600 0.006 0.000 0.964 113 S CA 0.819 59.044 58.200 0.042 0.000 1.207 113 S CB -2.469 60.745 63.200 0.022 0.000 1.440 113 S HN 1.475 nan 8.310 nan 0.000 0.529 114 A N 2.078 124.883 122.820 -0.025 0.000 2.340 114 A HA 0.762 5.081 4.320 -0.002 0.000 0.268 114 A C 0.552 178.098 177.584 -0.064 0.000 1.100 114 A CA 0.458 52.395 52.037 -0.165 0.000 0.803 114 A CB 0.733 19.416 19.000 -0.528 0.000 1.043 114 A HN 0.994 nan 8.150 nan 0.000 0.488 115 S N 0.690 116.347 115.700 -0.071 0.000 2.592 115 S HA 0.355 4.824 4.470 -0.002 0.000 0.271 115 S C 0.554 175.229 174.600 0.124 0.000 1.326 115 S CA -0.353 57.865 58.200 0.030 0.000 1.024 115 S CB 0.536 63.743 63.200 0.011 0.000 0.921 115 S HN 0.799 nan 8.310 nan 0.000 0.527 116 T N 2.673 117.340 114.554 0.189 0.000 2.940 116 T HA 0.230 4.579 4.350 -0.002 0.000 0.309 116 T C 0.017 174.862 174.700 0.242 0.000 1.056 116 T CA -0.226 62.042 62.100 0.280 0.000 1.137 116 T CB 0.158 69.151 68.868 0.208 0.000 0.976 116 T HN 0.399 nan 8.240 nan 0.000 0.547 117 K N 1.147 121.742 120.400 0.326 0.000 2.397 117 K HA 0.568 4.887 4.320 -0.002 0.000 0.253 117 K C 0.048 176.779 176.600 0.218 0.000 0.932 117 K CA -0.442 55.981 56.287 0.227 0.000 0.795 117 K CB 1.442 34.062 32.500 0.199 0.000 1.159 117 K HN 0.750 nan 8.250 nan 0.000 0.424 118 G N 4.518 113.403 108.800 0.142 0.000 2.403 118 G HA2 0.328 4.287 3.960 -0.002 0.000 0.259 118 G HA3 0.328 4.287 3.960 -0.002 0.000 0.259 118 G C -2.304 172.603 174.900 0.012 0.000 1.244 118 G CA -1.144 44.009 45.100 0.089 0.000 0.849 118 G HN 0.520 nan 8.290 nan 0.000 0.532 119 P HA 0.200 nan 4.420 nan 0.000 0.275 119 P C -0.339 176.880 177.300 -0.134 0.000 1.227 119 P CA -0.251 62.789 63.100 -0.099 0.000 0.781 119 P CB 1.457 32.991 31.700 -0.278 0.000 0.906 120 S N 1.138 116.725 115.700 -0.187 0.000 2.462 120 S HA 0.355 4.824 4.470 -0.002 0.000 0.294 120 S C -0.107 174.069 174.600 -0.707 0.000 1.144 120 S CA -0.585 57.369 58.200 -0.410 0.000 1.088 120 S CB 0.665 63.625 63.200 -0.400 0.000 1.009 120 S HN 0.178 nan 8.310 nan 0.000 0.484 121 V N 5.262 124.794 119.914 -0.637 0.000 2.313 121 V HA 0.456 4.575 4.120 -0.002 0.000 0.278 121 V C -1.065 174.770 176.094 -0.431 0.000 1.017 121 V CA -0.575 61.441 62.300 -0.473 0.000 0.823 121 V CB -0.100 31.579 31.823 -0.241 0.000 1.010 121 V HN 0.687 nan 8.190 nan 0.000 0.443 122 F N 6.531 126.499 119.950 0.029 0.000 2.443 122 F HA 0.613 5.140 4.527 -0.002 0.000 0.335 122 F C -1.892 173.940 175.800 0.053 0.000 1.104 122 F CA -3.318 54.705 58.000 0.037 0.000 1.013 122 F CB 1.193 40.215 39.000 0.037 0.000 1.136 122 F HN 0.274 nan 8.300 nan 0.000 0.470 123 P HA 0.170 nan 4.420 nan 0.000 0.272 123 P C -0.748 176.656 177.300 0.174 0.000 1.223 123 P CA -0.134 63.078 63.100 0.185 0.000 0.784 123 P CB 1.195 32.988 31.700 0.155 0.000 0.923 124 L N 1.622 122.946 121.223 0.168 0.000 2.371 124 L HA 0.441 4.780 4.340 -0.002 0.000 0.262 124 L C 0.727 177.656 176.870 0.098 0.000 1.054 124 L CA -0.807 54.108 54.840 0.125 0.000 0.924 124 L CB 0.669 42.804 42.059 0.127 0.000 1.295 124 L HN 0.362 nan 8.230 nan 0.000 0.441 125 A N 4.431 127.300 122.820 0.082 0.000 2.425 125 A HA 0.647 4.966 4.320 -0.002 0.000 0.249 125 A C -2.276 175.331 177.584 0.039 0.000 1.084 125 A CA -0.937 51.140 52.037 0.067 0.000 0.781 125 A CB -0.115 18.924 19.000 0.064 0.000 1.019 125 A HN 0.341 nan 8.150 nan 0.000 0.490 126 P HA 0.486 nan 4.420 nan 0.000 0.290 126 P C -0.532 176.780 177.300 0.021 0.000 1.276 126 P CA -0.086 63.022 63.100 0.013 0.000 0.808 126 P CB 1.374 33.071 31.700 -0.004 0.000 0.966 127 S N 1.263 116.972 115.700 0.015 0.000 2.680 127 S HA -0.055 4.414 4.470 -0.002 0.000 0.851 127 S C 1.221 175.823 174.600 0.004 0.000 0.790 127 S CA -0.156 58.048 58.200 0.008 0.000 1.577 127 S CB -1.149 62.053 63.200 0.004 0.000 1.137 127 S HN 0.409 nan 8.310 nan 0.000 0.216 128 S N 3.220 118.921 115.700 0.003 0.000 2.359 128 S HA -0.139 4.330 4.470 -0.002 0.000 0.222 128 S C 1.391 175.990 174.600 -0.002 0.000 1.038 128 S CA 1.892 60.093 58.200 0.001 0.000 1.051 128 S CB -0.371 62.829 63.200 0.001 0.000 0.944 128 S HN 1.204 nan 8.310 nan 0.000 0.433 129 K N -0.886 119.511 120.400 -0.005 0.000 3.320 129 K HA -0.116 4.203 4.320 -0.002 0.000 0.236 129 K C 0.396 176.991 176.600 -0.009 0.000 1.254 129 K CA 0.945 57.228 56.287 -0.006 0.000 0.883 129 K CB -1.579 30.919 32.500 -0.003 0.000 1.714 129 K HN 0.442 nan 8.250 nan 0.000 0.571 130 S N -1.563 114.129 115.700 -0.013 0.000 3.053 130 S HA 0.242 4.711 4.470 -0.002 0.000 0.255 130 S C 0.118 174.702 174.600 -0.027 0.000 0.976 130 S CA 0.067 58.255 58.200 -0.020 0.000 1.159 130 S CB 0.469 63.656 63.200 -0.022 0.000 1.110 130 S HN 0.370 nan 8.310 nan 0.000 0.633 131 T N -0.367 114.175 114.554 -0.020 0.000 2.938 131 T HA 0.765 5.114 4.350 -0.002 0.000 0.285 131 T C 0.877 175.565 174.700 -0.019 0.000 1.028 131 T CA 0.048 62.136 62.100 -0.021 0.000 1.005 131 T CB 1.698 70.558 68.868 -0.014 0.000 1.157 131 T HN 0.290 nan 8.240 nan 0.000 0.550 132 S N -0.820 114.870 115.700 -0.018 0.000 2.930 132 S HA 0.534 5.003 4.470 -0.002 0.000 0.253 132 S C 1.047 175.640 174.600 -0.011 0.000 1.083 132 S CA 0.066 58.257 58.200 -0.016 0.000 0.836 132 S CB -0.185 63.003 63.200 -0.019 0.000 0.814 132 S HN 1.147 nan 8.310 nan 0.000 0.467 133 G N 0.476 109.270 108.800 -0.010 0.000 3.247 133 G HA2 0.530 4.489 3.960 -0.002 0.000 0.199 133 G HA3 0.530 4.489 3.960 -0.002 0.000 0.199 133 G C -0.164 174.731 174.900 -0.009 0.000 1.172 133 G CA -0.228 44.865 45.100 -0.011 0.000 0.844 133 G HN 0.552 nan 8.290 nan 0.000 0.619 134 G N 0.863 109.659 108.800 -0.007 0.000 3.636 134 G HA2 0.451 4.410 3.960 -0.002 0.000 0.260 134 G HA3 0.451 4.410 3.960 -0.002 0.000 0.260 134 G C 0.265 175.158 174.900 -0.010 0.000 1.014 134 G CA 0.586 45.682 45.100 -0.007 0.000 1.797 134 G HN 0.821 nan 8.290 nan 0.000 0.637 135 T N -1.627 112.916 114.554 -0.018 0.000 2.829 135 T HA 0.754 5.103 4.350 -0.002 0.000 0.280 135 T C -0.137 174.539 174.700 -0.041 0.000 0.999 135 T CA -0.599 61.483 62.100 -0.030 0.000 0.983 135 T CB 2.347 71.194 68.868 -0.035 0.000 0.968 135 T HN 0.503 nan 8.240 nan 0.000 0.446 136 A N 2.171 124.956 122.820 -0.058 0.000 2.324 136 A HA 0.871 5.190 4.320 -0.002 0.000 0.330 136 A C 0.257 177.774 177.584 -0.111 0.000 1.165 136 A CA -0.865 51.129 52.037 -0.070 0.000 0.813 136 A CB 0.720 19.683 19.000 -0.061 0.000 1.197 136 A HN 1.471 nan 8.150 nan 0.000 0.484 137 A N 1.790 124.554 122.820 -0.093 0.000 2.292 137 A HA 0.690 5.009 4.320 -0.002 0.000 0.319 137 A C -0.402 177.117 177.584 -0.110 0.000 1.206 137 A CA -0.374 51.597 52.037 -0.110 0.000 0.835 137 A CB 0.022 18.982 19.000 -0.068 0.000 1.164 137 A HN 1.847 nan 8.150 nan 0.000 0.505 138 L N 0.392 121.513 121.223 -0.169 0.000 2.359 138 L HA 1.095 5.434 4.340 -0.002 0.000 0.256 138 L C -0.013 176.804 176.870 -0.088 0.000 1.026 138 L CA -0.137 54.631 54.840 -0.120 0.000 0.828 138 L CB 1.774 43.729 42.059 -0.174 0.000 1.406 138 L HN 1.077 nan 8.230 nan 0.000 0.413 139 G N -0.984 107.881 108.800 0.108 0.000 2.554 139 G HA2 0.587 4.546 3.960 -0.002 0.000 0.306 139 G HA3 0.587 4.546 3.960 -0.002 0.000 0.306 139 G C -1.991 173.165 174.900 0.426 0.000 1.320 139 G CA -0.459 44.839 45.100 0.330 0.000 0.800 139 G HN 0.824 nan 8.290 nan 0.000 0.481 140 c N -0.685 118.157 118.600 0.403 0.000 2.626 140 c HA 0.748 5.317 4.570 -0.002 0.000 0.310 140 c C -0.608 173.590 174.090 0.180 0.000 1.191 140 c CA -0.530 55.930 56.329 0.217 0.000 1.517 140 c CB 1.014 43.553 42.510 0.049 0.000 2.102 140 c HN 0.790 nan 8.230 nan 0.000 0.479 141 L N 3.933 125.251 121.223 0.157 0.000 2.294 141 L HA 0.664 5.003 4.340 -0.002 0.000 0.283 141 L C -0.642 176.274 176.870 0.077 0.000 1.015 141 L CA 0.126 55.064 54.840 0.164 0.000 0.831 141 L CB 1.102 43.309 42.059 0.246 0.000 1.217 141 L HN 0.528 nan 8.230 nan 0.000 0.420 142 V N 5.439 125.394 119.914 0.069 0.000 2.320 142 V HA 0.415 4.534 4.120 -0.002 0.000 0.265 142 V C 0.203 176.387 176.094 0.150 0.000 1.048 142 V CA -0.541 61.767 62.300 0.014 0.000 0.865 142 V CB 0.474 32.276 31.823 -0.035 0.000 1.043 142 V HN 0.727 nan 8.190 nan 0.000 0.474 143 K N 2.896 123.346 120.400 0.084 0.000 2.259 143 K HA 0.435 4.754 4.320 -0.002 0.000 0.249 143 K C -0.845 175.854 176.600 0.165 0.000 0.942 143 K CA -0.592 55.797 56.287 0.170 0.000 0.816 143 K CB 1.162 33.810 32.500 0.248 0.000 1.155 143 K HN 0.648 nan 8.250 nan 0.000 0.428 144 D N 2.057 122.539 120.400 0.137 0.000 3.241 144 D HA -0.205 4.434 4.640 -0.002 0.000 0.248 144 D C -1.530 174.854 176.300 0.140 0.000 1.093 144 D CA 1.231 55.284 54.000 0.088 0.000 0.940 144 D CB -1.189 39.666 40.800 0.092 0.000 0.980 144 D HN 0.515 nan 8.370 nan 0.000 0.421 145 Y N -1.200 119.119 120.300 0.032 0.000 2.534 145 Y HA 0.774 5.323 4.550 -0.002 0.000 0.345 145 Y C -1.557 174.464 175.900 0.202 0.000 1.031 145 Y CA -1.699 56.388 58.100 -0.022 0.000 1.022 145 Y CB 1.554 39.808 38.460 -0.343 0.000 1.292 145 Y HN -0.002 nan 8.280 nan 0.000 0.459 146 F N 5.261 125.339 119.950 0.214 0.000 2.588 146 F HA 0.793 5.320 4.527 -0.001 0.000 0.314 146 F C -2.982 173.052 175.800 0.390 0.000 1.134 146 F CA -2.109 56.059 58.000 0.280 0.000 0.961 146 F CB 2.680 41.761 39.000 0.136 0.000 1.239 146 F HN 0.444 nan 8.300 nan 0.000 0.448 147 P HA 0.292 nan 4.420 nan 0.000 0.314 147 P C -1.200 176.126 177.300 0.043 0.000 1.306 147 P CA -0.387 62.365 63.100 -0.580 0.000 0.782 147 P CB 1.194 32.402 31.700 -0.820 0.000 1.337 148 E N 0.210 120.278 120.200 -0.221 0.000 2.408 148 E HA 0.198 4.547 4.350 -0.002 0.000 0.259 148 E C -1.878 174.709 176.600 -0.021 0.000 1.110 148 E CA -1.005 55.342 56.400 -0.087 0.000 0.929 148 E CB -0.278 29.200 29.700 -0.369 0.000 0.971 148 E HN 0.425 nan 8.360 nan 0.000 0.438 149 P HA 0.257 nan 4.420 nan 0.000 0.296 149 P C -1.220 176.119 177.300 0.065 0.000 1.297 149 P CA -0.668 62.462 63.100 0.050 0.000 0.947 149 P CB 1.228 32.916 31.700 -0.021 0.000 1.366 150 V N -3.722 116.145 119.914 -0.079 0.000 2.769 150 V HA 0.770 4.889 4.120 -0.002 0.000 0.312 150 V C -0.408 175.624 176.094 -0.103 0.000 1.058 150 V CA -0.438 61.765 62.300 -0.163 0.000 0.952 150 V CB 1.294 32.841 31.823 -0.460 0.000 1.019 150 V HN 0.453 nan 8.190 nan 0.000 0.445 151 T N 2.976 117.472 114.554 -0.096 0.000 2.824 151 T HA 0.693 5.042 4.350 -0.002 0.000 0.280 151 T C -0.444 174.191 174.700 -0.107 0.000 0.995 151 T CA -0.339 61.714 62.100 -0.078 0.000 1.009 151 T CB 1.462 70.291 68.868 -0.064 0.000 0.955 151 T HN 0.775 nan 8.240 nan 0.000 0.452 152 V N 3.345 123.203 119.914 -0.093 0.000 2.487 152 V HA 0.701 4.820 4.120 -0.002 0.000 0.298 152 V C -0.032 175.981 176.094 -0.136 0.000 1.028 152 V CA -0.850 61.357 62.300 -0.155 0.000 0.860 152 V CB 1.546 33.291 31.823 -0.129 0.000 0.991 152 V HN 1.077 nan 8.190 nan 0.000 0.427 153 S N 2.404 117.972 115.700 -0.221 0.000 2.671 153 S HA 0.843 5.312 4.470 -0.002 0.000 0.299 153 S C -1.638 172.781 174.600 -0.303 0.000 1.116 153 S CA -0.881 57.245 58.200 -0.123 0.000 0.912 153 S CB 1.884 65.062 63.200 -0.036 0.000 1.130 153 S HN 0.529 nan 8.310 nan 0.000 0.501 154 W N 0.743 122.059 121.300 0.028 0.000 2.702 154 W HA 0.539 5.198 4.660 -0.002 0.000 0.331 154 W C -0.140 176.411 176.519 0.054 0.000 1.049 154 W CA -0.375 57.002 57.345 0.053 0.000 1.230 154 W CB 0.809 30.311 29.460 0.072 0.000 1.408 154 W HN 0.790 nan 8.180 nan 0.000 0.492 155 N N 1.898 120.759 118.700 0.268 0.000 2.708 155 N HA -0.248 4.491 4.740 -0.002 0.000 0.251 155 N C 0.175 175.739 175.510 0.090 0.000 1.017 155 N CA 1.732 54.879 53.050 0.161 0.000 0.742 155 N CB -1.631 36.961 38.487 0.175 0.000 0.943 155 N HN 0.579 nan 8.380 nan 0.000 0.539 156 S N -3.030 112.701 115.700 0.051 0.000 3.521 156 S HA -0.164 4.305 4.470 -0.002 0.000 0.328 156 S C 1.392 176.012 174.600 0.034 0.000 1.165 156 S CA 1.867 60.080 58.200 0.022 0.000 0.941 156 S CB -1.506 61.701 63.200 0.012 0.000 0.951 156 S HN 1.528 nan 8.310 nan 0.000 0.539 157 G N -0.339 108.498 108.800 0.062 0.000 2.254 157 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.225 157 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.225 157 G C 0.867 175.811 174.900 0.074 0.000 1.003 157 G CA 0.800 45.938 45.100 0.063 0.000 0.622 157 G HN 1.683 nan 8.290 nan 0.000 0.507 158 A N -0.693 122.172 122.820 0.076 0.000 2.121 158 A HA 0.547 4.866 4.320 -0.002 0.000 0.218 158 A C 1.104 178.741 177.584 0.087 0.000 1.154 158 A CA 1.682 53.760 52.037 0.068 0.000 0.679 158 A CB 0.004 19.036 19.000 0.053 0.000 0.795 158 A HN 1.276 nan 8.150 nan 0.000 0.458 159 L N 0.372 121.676 121.223 0.134 0.000 2.316 159 L HA 0.465 4.804 4.340 -0.002 0.000 0.280 159 L C 0.911 177.857 176.870 0.126 0.000 1.006 159 L CA 0.648 55.570 54.840 0.137 0.000 0.836 159 L CB 1.703 43.881 42.059 0.197 0.000 1.221 159 L HN 0.250 nan 8.230 nan 0.000 0.418 160 T N -1.520 113.073 114.554 0.066 0.000 2.964 160 T HA 0.199 4.548 4.350 -0.002 0.000 0.250 160 T C 0.764 175.462 174.700 -0.003 0.000 0.982 160 T CA 0.006 62.132 62.100 0.043 0.000 0.959 160 T CB -0.037 68.850 68.868 0.031 0.000 1.141 160 T HN 0.415 nan 8.240 nan 0.000 0.494 161 S N 1.644 117.338 115.700 -0.011 0.000 2.544 161 S HA 0.444 4.913 4.470 -0.002 0.000 0.290 161 S C 1.367 175.928 174.600 -0.065 0.000 1.276 161 S CA 0.529 58.709 58.200 -0.033 0.000 1.075 161 S CB -0.141 63.047 63.200 -0.019 0.000 0.849 161 S HN 1.106 nan 8.310 nan 0.000 0.494 162 G N 2.468 111.226 108.800 -0.069 0.000 2.295 162 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.287 162 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.287 162 G C -0.078 174.777 174.900 -0.076 0.000 1.055 162 G CA -0.037 45.027 45.100 -0.060 0.000 0.922 162 G HN 0.671 nan 8.290 nan 0.000 0.503 163 V N 0.315 120.155 119.914 -0.123 0.000 2.539 163 V HA 0.634 4.753 4.120 -0.002 0.000 0.292 163 V C 0.125 176.114 176.094 -0.175 0.000 1.045 163 V CA -0.716 61.524 62.300 -0.100 0.000 0.945 163 V CB 1.677 33.485 31.823 -0.025 0.000 0.993 163 V HN 0.447 nan 8.190 nan 0.000 0.464 164 H N 1.038 120.044 119.070 -0.106 0.000 2.727 164 H HA 0.509 5.064 4.556 -0.001 0.000 0.330 164 H C -0.317 174.896 175.328 -0.191 0.000 0.986 164 H CA -0.333 55.572 56.048 -0.238 0.000 1.251 164 H CB 1.512 31.027 29.762 -0.413 0.000 1.493 164 H HN 0.606 nan 8.280 nan 0.000 0.515 165 T N 4.720 119.221 114.554 -0.089 0.000 2.770 165 T HA 0.283 4.632 4.350 -0.002 0.000 0.297 165 T C -0.045 174.628 174.700 -0.046 0.000 0.997 165 T CA -0.592 61.524 62.100 0.028 0.000 0.949 165 T CB -0.101 68.811 68.868 0.073 0.000 0.941 165 T HN 0.233 nan 8.240 nan 0.000 0.457 166 F N 3.605 123.629 119.950 0.123 0.000 2.418 166 F HA 0.355 4.882 4.527 -0.001 0.000 0.341 166 F C -1.577 174.275 175.800 0.087 0.000 1.120 166 F CA -2.213 55.849 58.000 0.103 0.000 1.232 166 F CB 0.029 39.089 39.000 0.100 0.000 1.175 166 F HN 0.335 nan 8.300 nan 0.000 0.569 167 P HA 0.075 nan 4.420 nan 0.000 0.266 167 P C -0.852 176.561 177.300 0.189 0.000 1.193 167 P CA -0.183 63.019 63.100 0.171 0.000 0.770 167 P CB 0.386 32.171 31.700 0.142 0.000 0.836 168 A N 2.394 125.300 122.820 0.144 0.000 2.425 168 A HA 0.346 4.665 4.320 -0.002 0.000 0.242 168 A C -0.127 177.567 177.584 0.182 0.000 1.077 168 A CA -0.068 52.068 52.037 0.164 0.000 0.781 168 A CB 0.153 19.198 19.000 0.076 0.000 1.020 168 A HN 0.433 nan 8.150 nan 0.000 0.494 169 V N 2.434 122.464 119.914 0.194 0.000 2.769 169 V HA 0.513 4.632 4.120 -0.002 0.000 0.312 169 V C -0.729 175.448 176.094 0.138 0.000 1.061 169 V CA -0.827 61.566 62.300 0.156 0.000 0.931 169 V CB 1.711 33.583 31.823 0.082 0.000 1.010 169 V HN 0.902 nan 8.190 nan 0.000 0.433 170 L N 6.122 127.381 121.223 0.059 0.000 2.283 170 L HA 0.427 4.766 4.340 -0.002 0.000 0.287 170 L C 0.347 177.145 176.870 -0.119 0.000 1.073 170 L CA 0.636 55.382 54.840 -0.156 0.000 0.822 170 L CB 0.812 42.794 42.059 -0.127 0.000 1.186 170 L HN 0.749 nan 8.230 nan 0.000 0.436 171 Q N 1.872 121.579 119.800 -0.155 0.000 2.382 171 Q HA 0.145 4.484 4.340 -0.002 0.000 0.229 171 Q C 1.320 177.263 176.000 -0.095 0.000 1.006 171 Q CA 0.425 56.171 55.803 -0.094 0.000 0.916 171 Q CB 0.911 29.602 28.738 -0.079 0.000 1.235 171 Q HN 0.834 nan 8.270 nan 0.000 0.512 172 S N -0.459 115.204 115.700 -0.061 0.000 2.447 172 S HA -0.136 4.333 4.470 -0.002 0.000 0.233 172 S C 1.556 176.119 174.600 -0.063 0.000 1.006 172 S CA 1.235 59.403 58.200 -0.054 0.000 0.957 172 S CB -0.075 63.104 63.200 -0.036 0.000 0.773 172 S HN 0.499 nan 8.310 nan 0.000 0.507 173 S N 1.333 116.993 115.700 -0.067 0.000 2.383 173 S HA 0.226 4.695 4.470 -0.002 0.000 0.229 173 S C 1.787 176.328 174.600 -0.099 0.000 1.030 173 S CA 1.174 59.332 58.200 -0.070 0.000 1.002 173 S CB -0.777 62.388 63.200 -0.058 0.000 0.829 173 S HN 1.159 nan 8.310 nan 0.000 0.467 174 G N -0.051 108.673 108.800 -0.128 0.000 2.205 174 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.180 174 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.180 174 G C -0.072 174.726 174.900 -0.170 0.000 1.004 174 G CA -0.294 44.714 45.100 -0.155 0.000 0.670 174 G HN 0.384 nan 8.290 nan 0.000 0.496 175 L N 0.125 121.243 121.223 -0.175 0.000 2.375 175 L HA 0.736 5.075 4.340 -0.002 0.000 0.268 175 L C 0.232 176.891 176.870 -0.352 0.000 1.058 175 L CA -1.471 53.272 54.840 -0.162 0.000 0.803 175 L CB 0.831 42.852 42.059 -0.062 0.000 1.212 175 L HN 0.034 nan 8.230 nan 0.000 0.451 176 Y N -0.184 119.907 120.300 -0.349 0.000 2.387 176 Y HA 0.428 4.977 4.550 -0.001 0.000 0.330 176 Y C 0.329 175.934 175.900 -0.492 0.000 1.133 176 Y CA -0.218 57.574 58.100 -0.514 0.000 1.152 176 Y CB 2.039 39.987 38.460 -0.854 0.000 1.215 176 Y HN 0.443 nan 8.280 nan 0.000 0.466 177 S N 2.795 118.490 115.700 -0.008 0.000 2.542 177 S HA 0.776 5.245 4.470 -0.002 0.000 0.293 177 S C -1.608 173.114 174.600 0.205 0.000 1.089 177 S CA -0.732 57.539 58.200 0.120 0.000 0.961 177 S CB 1.620 64.876 63.200 0.093 0.000 1.062 177 S HN 0.579 nan 8.310 nan 0.000 0.483 178 L N 2.105 123.485 121.223 0.262 0.000 2.518 178 L HA 0.810 5.149 4.340 -0.002 0.000 0.257 178 L C -1.257 175.738 176.870 0.208 0.000 0.980 178 L CA -0.206 54.785 54.840 0.251 0.000 0.837 178 L CB 2.075 44.319 42.059 0.308 0.000 1.410 178 L HN 0.776 nan 8.230 nan 0.000 0.410 179 S N 1.230 117.074 115.700 0.240 0.000 2.548 179 S HA 0.784 5.253 4.470 -0.002 0.000 0.286 179 S C -0.940 173.911 174.600 0.419 0.000 1.098 179 S CA -0.649 57.706 58.200 0.259 0.000 0.930 179 S CB 1.769 65.058 63.200 0.148 0.000 1.070 179 S HN 0.711 nan 8.310 nan 0.000 0.480 180 S N 1.310 117.238 115.700 0.378 0.000 2.707 180 S HA 0.660 5.129 4.470 -0.002 0.000 0.303 180 S C -0.599 174.303 174.600 0.504 0.000 1.132 180 S CA -0.507 57.956 58.200 0.439 0.000 1.046 180 S CB 0.257 63.685 63.200 0.381 0.000 1.004 180 S HN 1.598 nan 8.310 nan 0.000 0.483 181 V N 2.563 122.705 119.914 0.379 0.000 2.960 181 V HA 1.006 5.125 4.120 -0.002 0.000 0.315 181 V C -0.562 175.509 176.094 -0.038 0.000 1.087 181 V CA -0.725 61.686 62.300 0.185 0.000 0.982 181 V CB 1.542 33.486 31.823 0.202 0.000 1.039 181 V HN 0.707 nan 8.190 nan 0.000 0.437 182 V N 1.718 121.467 119.914 -0.276 0.000 2.888 182 V HA 0.702 4.821 4.120 -0.002 0.000 0.309 182 V C -0.210 175.693 176.094 -0.319 0.000 1.114 182 V CA 0.090 62.145 62.300 -0.409 0.000 0.940 182 V CB 2.770 34.055 31.823 -0.896 0.000 1.021 182 V HN 1.198 nan 8.190 nan 0.000 0.426 183 T N 5.699 120.120 114.554 -0.220 0.000 2.767 183 T HA 0.694 5.043 4.350 -0.002 0.000 0.284 183 T C -0.382 174.203 174.700 -0.191 0.000 0.973 183 T CA -0.232 61.764 62.100 -0.173 0.000 0.996 183 T CB 1.218 70.032 68.868 -0.089 0.000 0.927 183 T HN 1.082 nan 8.240 nan 0.000 0.456 184 V N 1.138 120.934 119.914 -0.197 0.000 3.141 184 V HA 0.799 4.918 4.120 -0.002 0.000 0.312 184 V C -3.115 172.936 176.094 -0.071 0.000 1.157 184 V CA -3.425 58.780 62.300 -0.158 0.000 1.041 184 V CB 1.594 33.228 31.823 -0.314 0.000 1.071 184 V HN 0.458 nan 8.190 nan 0.000 0.441 185 P HA 0.212 nan 4.420 nan 0.000 0.268 185 P C 0.840 178.148 177.300 0.013 0.000 1.204 185 P CA 0.408 63.512 63.100 0.007 0.000 0.768 185 P CB 1.026 32.745 31.700 0.032 0.000 0.842 186 S N 0.884 116.586 115.700 0.003 0.000 2.453 186 S HA -0.127 4.342 4.470 -0.002 0.000 0.231 186 S C 2.010 176.624 174.600 0.024 0.000 1.005 186 S CA 1.172 59.377 58.200 0.008 0.000 0.949 186 S CB -0.915 62.285 63.200 -0.001 0.000 0.774 186 S HN 0.413 nan 8.310 nan 0.000 0.510 187 S N 2.217 117.932 115.700 0.024 0.000 2.382 187 S HA -0.082 4.387 4.470 -0.002 0.000 0.228 187 S C 1.667 176.288 174.600 0.036 0.000 1.027 187 S CA 1.464 59.679 58.200 0.025 0.000 0.991 187 S CB -0.576 62.636 63.200 0.020 0.000 0.823 187 S HN 0.820 nan 8.310 nan 0.000 0.469 188 S N 0.246 115.979 115.700 0.054 0.000 2.588 188 S HA 0.382 4.851 4.470 -0.002 0.000 0.245 188 S C 1.108 175.763 174.600 0.091 0.000 1.021 188 S CA -0.449 57.788 58.200 0.061 0.000 1.006 188 S CB -0.122 63.114 63.200 0.060 0.000 0.830 188 S HN 0.460 nan 8.310 nan 0.000 0.468 189 L N 0.805 122.087 121.223 0.098 0.000 2.275 189 L HA 0.096 4.435 4.340 -0.002 0.000 0.215 189 L C 2.562 179.485 176.870 0.089 0.000 1.119 189 L CA 1.210 56.129 54.840 0.132 0.000 0.790 189 L CB -0.589 41.530 42.059 0.099 0.000 0.919 189 L HN 0.606 nan 8.230 nan 0.000 0.443 190 G N -0.728 108.103 108.800 0.053 0.000 2.453 190 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.215 190 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.215 190 G C 1.618 176.526 174.900 0.015 0.000 1.147 190 G CA 1.044 46.163 45.100 0.033 0.000 0.802 190 G HN 0.423 nan 8.290 nan 0.000 0.535 191 T N -2.595 111.962 114.554 0.005 0.000 3.015 191 T HA 0.249 4.598 4.350 -0.002 0.000 0.250 191 T C 0.902 175.568 174.700 -0.057 0.000 1.057 191 T CA -0.066 62.024 62.100 -0.017 0.000 1.066 191 T CB 0.341 69.203 68.868 -0.010 0.000 0.959 191 T HN 0.047 nan 8.240 nan 0.000 0.488 192 Q N 1.985 121.730 119.800 -0.091 0.000 2.222 192 Q HA 0.520 4.859 4.340 -0.002 0.000 0.252 192 Q C -0.845 174.923 176.000 -0.387 0.000 0.926 192 Q CA -0.097 55.555 55.803 -0.253 0.000 0.899 192 Q CB 1.677 30.221 28.738 -0.323 0.000 1.250 192 Q HN 0.229 nan 8.270 nan 0.000 0.441 193 T N 2.155 116.431 114.554 -0.464 0.000 2.797 193 T HA 0.540 4.889 4.350 -0.002 0.000 0.279 193 T C -0.868 173.550 174.700 -0.469 0.000 0.991 193 T CA -0.412 61.489 62.100 -0.332 0.000 0.979 193 T CB 0.261 69.050 68.868 -0.132 0.000 0.943 193 T HN 0.234 nan 8.240 nan 0.000 0.444 194 Y N 2.432 122.802 120.300 0.117 0.000 2.328 194 Y HA 0.607 5.156 4.550 -0.002 0.000 0.333 194 Y C -0.079 175.981 175.900 0.266 0.000 0.958 194 Y CA -1.284 56.940 58.100 0.207 0.000 1.167 194 Y CB 0.764 39.334 38.460 0.183 0.000 1.151 194 Y HN 0.493 nan 8.280 nan 0.000 0.470 195 I N 3.931 124.734 120.570 0.387 0.000 2.418 195 I HA 0.357 4.526 4.170 -0.002 0.000 0.287 195 I C -0.387 175.738 176.117 0.013 0.000 1.008 195 I CA -0.848 60.564 61.300 0.186 0.000 1.104 195 I CB 1.154 39.200 38.000 0.076 0.000 1.264 195 I HN 0.671 nan 8.210 nan 0.000 0.438 196 c N 4.415 122.810 118.600 -0.340 0.000 2.452 196 c HA 0.502 5.071 4.570 -0.002 0.000 0.379 196 c C -0.127 173.685 174.090 -0.464 0.000 1.275 196 c CA -0.668 55.115 56.329 -0.909 0.000 2.056 196 c CB -0.109 41.586 42.510 -1.358 0.000 2.506 196 c HN 0.727 nan 8.230 nan 0.000 0.560 197 N N 3.462 121.901 118.700 -0.435 0.000 2.511 197 N HA 0.387 5.126 4.740 -0.002 0.000 0.249 197 N C -0.943 174.423 175.510 -0.240 0.000 0.971 197 N CA -0.230 52.670 53.050 -0.249 0.000 0.938 197 N CB 1.784 40.173 38.487 -0.163 0.000 1.131 197 N HN 0.656 nan 8.380 nan 0.000 0.505 198 V N 2.316 122.107 119.914 -0.206 0.000 2.394 198 V HA 0.307 4.426 4.120 -0.002 0.000 0.282 198 V C 0.165 176.180 176.094 -0.132 0.000 1.031 198 V CA -0.787 61.403 62.300 -0.184 0.000 0.881 198 V CB 1.160 32.864 31.823 -0.199 0.000 0.982 198 V HN 0.586 nan 8.190 nan 0.000 0.451 199 N N 2.200 120.832 118.700 -0.113 0.000 2.399 199 N HA 0.276 5.015 4.740 -0.002 0.000 0.280 199 N C -0.828 174.658 175.510 -0.040 0.000 1.008 199 N CA -0.489 52.518 53.050 -0.072 0.000 0.894 199 N CB 1.098 39.544 38.487 -0.069 0.000 1.273 199 N HN 0.799 nan 8.380 nan 0.000 0.486 200 H N 4.473 123.460 119.070 -0.139 0.000 2.632 200 H HA 0.217 4.772 4.556 -0.002 0.000 0.258 200 H C 0.295 175.578 175.328 -0.074 0.000 1.278 200 H CA -0.425 55.540 56.048 -0.139 0.000 1.352 200 H CB 0.718 30.383 29.762 -0.163 0.000 1.418 200 H HN 0.525 nan 8.280 nan 0.000 0.513 201 K N 2.485 122.734 120.400 -0.251 0.000 2.113 201 K HA -0.092 4.227 4.320 -0.002 0.000 0.208 201 K C -1.022 175.417 176.600 -0.268 0.000 1.047 201 K CA 1.031 57.193 56.287 -0.208 0.000 0.928 201 K CB -0.750 31.666 32.500 -0.141 0.000 0.716 201 K HN 0.522 nan 8.250 nan 0.000 0.446 202 P HA -0.101 nan 4.420 nan 0.000 0.219 202 P C 1.044 178.239 177.300 -0.175 0.000 1.146 202 P CA 1.404 64.320 63.100 -0.307 0.000 0.808 202 P CB 0.068 31.558 31.700 -0.351 0.000 0.779 203 S N -3.020 112.569 115.700 -0.185 0.000 2.578 203 S HA 0.177 4.646 4.470 -0.002 0.000 0.231 203 S C 0.544 175.152 174.600 0.013 0.000 0.994 203 S CA -0.200 58.014 58.200 0.024 0.000 0.956 203 S CB -1.154 62.165 63.200 0.198 0.000 0.870 203 S HN 0.031 nan 8.310 nan 0.000 0.494 204 N N 0.916 119.590 118.700 -0.044 0.000 2.727 204 N HA -0.142 4.597 4.740 -0.002 0.000 0.251 204 N C -1.151 174.359 175.510 0.000 0.000 1.040 204 N CA 1.095 54.129 53.050 -0.027 0.000 0.712 204 N CB -1.398 37.078 38.487 -0.019 0.000 0.912 204 N HN 0.529 nan 8.380 nan 0.000 0.545 205 T N 1.332 115.897 114.554 0.018 0.000 2.797 205 T HA 0.449 4.798 4.350 -0.002 0.000 0.279 205 T C -0.154 174.542 174.700 -0.007 0.000 0.991 205 T CA -0.523 61.591 62.100 0.023 0.000 0.979 205 T CB 1.818 70.722 68.868 0.060 0.000 0.943 205 T HN 0.109 nan 8.240 nan 0.000 0.444 206 K N 2.440 122.825 120.400 -0.025 0.000 2.613 206 K HA 0.577 4.896 4.320 -0.002 0.000 0.248 206 K C -1.443 175.125 176.600 -0.053 0.000 0.959 206 K CA -0.613 55.648 56.287 -0.044 0.000 0.855 206 K CB 2.045 34.522 32.500 -0.039 0.000 1.143 206 K HN 0.327 nan 8.250 nan 0.000 0.437 207 V N 2.755 122.624 119.914 -0.076 0.000 2.495 207 V HA 0.289 4.408 4.120 -0.002 0.000 0.298 207 V C -0.721 175.314 176.094 -0.098 0.000 1.031 207 V CA -0.916 61.335 62.300 -0.082 0.000 0.871 207 V CB 1.890 33.653 31.823 -0.100 0.000 0.988 207 V HN 0.647 nan 8.190 nan 0.000 0.432 208 D N 3.860 124.214 120.400 -0.076 0.000 2.349 208 D HA 0.432 5.071 4.640 -0.002 0.000 0.232 208 D C -0.389 175.875 176.300 -0.060 0.000 1.071 208 D CA -0.487 53.465 54.000 -0.079 0.000 0.832 208 D CB 2.261 43.030 40.800 -0.052 0.000 1.086 208 D HN 0.355 nan 8.370 nan 0.000 0.504 209 K N 1.733 122.087 120.400 -0.076 0.000 2.394 209 K HA 0.198 4.517 4.320 -0.002 0.000 0.260 209 K C -0.533 176.079 176.600 0.020 0.000 0.967 209 K CA -0.720 55.549 56.287 -0.030 0.000 0.855 209 K CB 1.255 33.729 32.500 -0.042 0.000 1.101 209 K HN 0.064 nan 8.250 nan 0.000 0.433 210 K N 3.654 124.088 120.400 0.056 0.000 2.339 210 K HA 0.225 4.544 4.320 -0.002 0.000 0.286 210 K C -0.923 175.762 176.600 0.142 0.000 1.050 210 K CA -0.515 55.836 56.287 0.106 0.000 0.956 210 K CB 0.672 33.219 32.500 0.079 0.000 0.990 210 K HN 0.357 nan 8.250 nan 0.000 0.475 211 V N 5.405 125.451 119.914 0.219 0.000 2.427 211 V HA 0.297 4.416 4.120 -0.002 0.000 0.286 211 V C -0.248 175.966 176.094 0.200 0.000 1.034 211 V CA -0.452 61.979 62.300 0.219 0.000 0.893 211 V CB 1.113 33.108 31.823 0.287 0.000 0.982 211 V HN 0.950 nan 8.190 nan 0.000 0.452 212 E N 4.527 124.814 120.200 0.145 0.000 2.413 212 E HA 0.612 4.961 4.350 -0.002 0.000 0.277 212 E C -3.106 173.548 176.600 0.091 0.000 0.958 212 E CA -2.268 54.204 56.400 0.120 0.000 0.779 212 E CB 1.786 31.544 29.700 0.096 0.000 1.278 212 E HN 0.330 nan 8.360 nan 0.000 0.456 213 P HA -0.070 nan 4.420 nan 0.000 0.271 213 P C -0.824 176.505 177.300 0.048 0.000 1.233 213 P CA -0.054 63.079 63.100 0.055 0.000 0.795 213 P CB 0.315 32.044 31.700 0.047 0.000 0.936 214 K N 0.088 120.510 120.400 0.037 0.000 2.401 214 K HA 0.307 4.626 4.320 -0.002 0.000 0.278 214 K C -0.146 176.471 176.600 0.028 0.000 1.018 214 K CA -0.113 56.192 56.287 0.031 0.000 0.981 214 K CB 0.219 32.733 32.500 0.023 0.000 0.933 214 K HN 0.147 nan 8.250 nan 0.000 0.477 215 S N 1.611 117.327 115.700 0.027 0.000 2.722 215 S HA 0.535 5.004 4.470 -0.002 0.000 0.292 215 S C -0.653 173.957 174.600 0.017 0.000 1.135 215 S CA -0.760 57.453 58.200 0.023 0.000 1.003 215 S CB 1.063 64.278 63.200 0.025 0.000 1.067 215 S HN 0.756 nan 8.310 nan 0.000 0.546 216 C N 0.000 119.309 119.300 0.014 0.000 2.653 216 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 216 C CA 0.000 59.025 59.018 0.011 0.000 1.963 216 C CB 0.000 27.745 27.740 0.009 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568