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 1y2v_1_B DATA FIRST_RESID 2 DATA SEQUENCE TYTISIRVYQ TTPKGFFRPV ERTNWKYANG GTWDEVRGEY VLTMGGSGTS DATA SEQUENCE GSLRFVSSDT DESFVATFGV HNYKRWCDIV TNLTNEQTAL VINQEYYGVP DATA SEQUENCE IRDQARENQL TSYNVANAKG RRFAIEYTVT EGDNLKANLI IG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.572 174.700 -0.213 0.000 1.109 2 T CA 0.000 62.035 62.100 -0.108 0.000 1.349 2 T CB 0.000 68.835 68.868 -0.055 0.000 0.612 3 Y N 1.701 122.010 120.300 0.015 0.000 2.409 3 Y HA 0.679 5.229 4.550 -0.000 0.000 0.339 3 Y C 1.029 176.920 175.900 -0.015 0.000 1.033 3 Y CA -0.655 57.453 58.100 0.014 0.000 1.094 3 Y CB 2.069 40.545 38.460 0.028 0.000 1.210 3 Y HN 0.737 nan 8.280 nan 0.000 0.456 4 T N 0.817 115.464 114.554 0.154 0.000 2.887 4 T HA 0.796 5.146 4.350 -0.000 0.000 0.288 4 T C -0.915 173.831 174.700 0.077 0.000 1.021 4 T CA -0.753 61.385 62.100 0.063 0.000 1.000 4 T CB 1.224 70.108 68.868 0.025 0.000 1.034 4 T HN 0.473 nan 8.240 nan 0.000 0.467 5 I N 2.227 122.796 120.570 -0.002 0.000 2.439 5 I HA 0.343 4.512 4.170 -0.000 0.000 0.285 5 I C -0.229 175.855 176.117 -0.055 0.000 1.021 5 I CA -0.836 60.470 61.300 0.010 0.000 1.091 5 I CB 2.092 40.096 38.000 0.006 0.000 1.242 5 I HN 0.632 nan 8.210 nan 0.000 0.439 6 S N 7.085 122.780 115.700 -0.008 0.000 2.457 6 S HA 0.629 5.099 4.470 -0.000 0.000 0.289 6 S C -0.280 174.304 174.600 -0.026 0.000 1.163 6 S CA -0.424 57.777 58.200 0.001 0.000 1.078 6 S CB 1.013 64.229 63.200 0.025 0.000 0.987 6 S HN 0.352 nan 8.310 nan 0.000 0.482 7 I N 3.327 123.891 120.570 -0.010 0.000 2.406 7 I HA 0.410 4.580 4.170 -0.000 0.000 0.290 7 I C 0.079 176.235 176.117 0.065 0.000 0.999 7 I CA -0.515 60.761 61.300 -0.041 0.000 1.124 7 I CB 1.476 39.357 38.000 -0.199 0.000 1.289 7 I HN 0.343 nan 8.210 nan 0.000 0.441 8 R N 5.057 125.585 120.500 0.046 0.000 2.255 8 R HA 0.600 4.940 4.340 -0.000 0.000 0.326 8 R C -1.113 175.146 176.300 -0.068 0.000 0.986 8 R CA -0.731 55.353 56.100 -0.028 0.000 0.847 8 R CB 1.839 32.131 30.300 -0.013 0.000 1.111 8 R HN 0.330 nan 8.270 nan 0.000 0.452 9 V N 4.753 124.589 119.914 -0.130 0.000 2.383 9 V HA 0.225 4.345 4.120 -0.000 0.000 0.275 9 V C -0.765 175.149 176.094 -0.300 0.000 1.036 9 V CA -0.546 61.692 62.300 -0.104 0.000 0.889 9 V CB 0.582 32.408 31.823 0.005 0.000 0.985 9 V HN 0.613 nan 8.190 nan 0.000 0.459 10 Y N 3.364 123.651 120.300 -0.022 0.000 2.402 10 Y HA 0.446 4.996 4.550 0.001 0.000 0.332 10 Y C 0.380 176.250 175.900 -0.049 0.000 0.960 10 Y CA -0.360 57.729 58.100 -0.020 0.000 1.228 10 Y CB 1.389 39.834 38.460 -0.025 0.000 1.120 10 Y HN 0.592 nan 8.280 nan 0.000 0.491 11 Q N 2.087 121.940 119.800 0.089 0.000 2.390 11 Q HA 0.182 4.521 4.340 -0.000 0.000 0.249 11 Q C 0.592 176.651 176.000 0.098 0.000 0.996 11 Q CA -0.167 55.675 55.803 0.065 0.000 0.899 11 Q CB 0.881 29.674 28.738 0.092 0.000 1.216 11 Q HN 0.867 nan 8.270 nan 0.000 0.465 12 T N -0.741 113.845 114.554 0.053 0.000 3.044 12 T HA 0.155 4.505 4.350 -0.000 0.000 0.250 12 T C 0.362 175.087 174.700 0.042 0.000 1.081 12 T CA 0.081 62.208 62.100 0.046 0.000 1.040 12 T CB 0.386 69.252 68.868 -0.003 0.000 0.962 12 T HN 0.405 nan 8.240 nan 0.000 0.506 13 T N 4.286 118.873 114.554 0.056 0.000 2.840 13 T HA 0.497 4.846 4.350 -0.000 0.000 0.287 13 T C -2.741 172.027 174.700 0.113 0.000 0.991 13 T CA -1.217 60.920 62.100 0.061 0.000 0.964 13 T CB 2.002 70.887 68.868 0.027 0.000 0.954 13 T HN -0.020 nan 8.240 nan 0.000 0.438 14 P HA 0.236 nan 4.420 nan 0.000 0.235 14 P C -0.334 177.024 177.300 0.098 0.000 1.725 14 P CA -0.254 62.915 63.100 0.114 0.000 0.894 14 P CB 0.148 31.895 31.700 0.078 0.000 1.704 15 K N 1.402 121.867 120.400 0.108 0.000 2.425 15 K HA 0.521 4.841 4.320 -0.000 0.000 0.259 15 K C 0.414 177.093 176.600 0.131 0.000 0.978 15 K CA 0.077 56.420 56.287 0.094 0.000 0.883 15 K CB 1.522 34.063 32.500 0.068 0.000 1.110 15 K HN 0.408 nan 8.250 nan 0.000 0.436 16 G N 2.850 111.719 108.800 0.114 0.000 2.829 16 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.628 16 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.628 16 G C -1.355 173.679 174.900 0.224 0.000 1.412 16 G CA -0.629 44.531 45.100 0.099 0.000 0.864 16 G HN 0.477 nan 8.290 nan 0.000 0.544 17 F N 0.089 120.007 119.950 -0.052 0.000 2.689 17 F HA 0.673 5.200 4.527 -0.000 0.000 0.332 17 F C -0.882 174.905 175.800 -0.022 0.000 1.209 17 F CA -1.693 56.336 58.000 0.049 0.000 1.028 17 F CB 0.996 40.024 39.000 0.047 0.000 1.291 17 F HN 0.463 nan 8.300 nan 0.000 0.500 18 F N 6.095 125.766 119.950 -0.465 0.000 2.411 18 F HA 0.529 5.056 4.527 0.000 0.000 0.355 18 F C 0.478 175.957 175.800 -0.536 0.000 1.117 18 F CA -0.368 57.459 58.000 -0.289 0.000 1.139 18 F CB 0.935 39.943 39.000 0.014 0.000 1.120 18 F HN 0.463 nan 8.300 nan 0.000 0.493 19 R N 4.292 124.728 120.500 -0.107 0.000 2.778 19 R HA 0.643 4.983 4.340 -0.000 0.000 0.277 19 R C -3.206 173.076 176.300 -0.030 0.000 0.977 19 R CA -2.219 53.857 56.100 -0.040 0.000 0.950 19 R CB 1.626 31.954 30.300 0.047 0.000 1.165 19 R HN 0.209 nan 8.270 nan 0.000 0.474 20 P HA 0.003 nan 4.420 nan 0.000 0.276 20 P C 0.442 177.485 177.300 -0.428 0.000 1.235 20 P CA -0.354 62.326 63.100 -0.700 0.000 0.772 20 P CB 1.475 32.896 31.700 -0.464 0.000 0.871 21 V N -0.489 119.125 119.914 -0.500 0.000 3.451 21 V HA 0.449 4.569 4.120 -0.000 0.000 0.288 21 V C 0.270 176.199 176.094 -0.275 0.000 1.502 21 V CA 0.258 62.381 62.300 -0.294 0.000 1.026 21 V CB -0.140 31.555 31.823 -0.214 0.000 0.840 21 V HN 0.521 nan 8.190 nan 0.000 0.437 22 E N 1.377 121.352 120.200 -0.376 0.000 2.400 22 E HA 0.525 4.875 4.350 -0.000 0.000 0.285 22 E C -1.509 174.852 176.600 -0.398 0.000 1.005 22 E CA -0.642 55.582 56.400 -0.293 0.000 0.816 22 E CB 2.120 31.693 29.700 -0.211 0.000 1.220 22 E HN 0.589 nan 8.360 nan 0.000 0.426 23 R N 0.982 121.286 120.500 -0.327 0.000 2.515 23 R HA 0.527 4.867 4.340 -0.000 0.000 0.291 23 R C -1.218 175.025 176.300 -0.096 0.000 1.046 23 R CA -0.763 55.044 56.100 -0.489 0.000 0.914 23 R CB 1.635 31.384 30.300 -0.919 0.000 1.191 23 R HN 0.454 nan 8.270 nan 0.000 0.435 24 T N -0.226 114.413 114.554 0.141 0.000 2.924 24 T HA 0.512 4.862 4.350 -0.000 0.000 0.291 24 T C -0.505 174.487 174.700 0.486 0.000 1.045 24 T CA -1.016 61.260 62.100 0.293 0.000 1.015 24 T CB 1.804 70.799 68.868 0.211 0.000 1.103 24 T HN 0.574 nan 8.240 nan 0.000 0.496 25 N N 1.159 120.055 118.700 0.326 0.000 2.399 25 N HA 0.168 4.908 4.740 -0.000 0.000 0.280 25 N C -0.913 174.742 175.510 0.243 0.000 1.008 25 N CA -0.529 52.668 53.050 0.246 0.000 0.894 25 N CB 2.171 40.733 38.487 0.125 0.000 1.273 25 N HN 0.738 nan 8.380 nan 0.000 0.486 26 W N 3.289 124.613 121.300 0.041 0.000 2.126 26 W HA 0.041 4.701 4.660 -0.000 0.000 0.346 26 W C 1.106 177.557 176.519 -0.113 0.000 1.279 26 W CA -0.150 57.147 57.345 -0.079 0.000 1.259 26 W CB 0.955 30.318 29.460 -0.162 0.000 1.133 26 W HN 0.584 nan 8.180 nan 0.000 0.592 27 K N 2.359 122.003 120.400 -1.261 0.000 2.379 27 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 27 K C 0.273 176.586 176.600 -0.478 0.000 1.031 27 K CA 0.103 55.908 56.287 -0.804 0.000 1.037 27 K CB -0.155 31.828 32.500 -0.862 0.000 0.824 27 K HN 0.416 nan 8.250 nan 0.000 0.516 28 Y N 0.990 120.865 120.300 -0.709 0.000 2.258 28 Y HA 0.172 4.721 4.550 -0.000 0.000 0.345 28 Y C 1.189 177.017 175.900 -0.120 0.000 1.303 28 Y CA -0.475 57.454 58.100 -0.285 0.000 1.537 28 Y CB 0.520 38.923 38.460 -0.095 0.000 1.383 28 Y HN 0.228 nan 8.280 nan 0.000 0.606 29 A N 1.949 124.837 122.820 0.114 0.000 2.783 29 A HA -0.324 3.996 4.320 -0.000 0.000 0.292 29 A C 0.508 178.122 177.584 0.049 0.000 1.495 29 A CA 0.847 52.932 52.037 0.081 0.000 0.787 29 A CB -2.202 16.873 19.000 0.126 0.000 1.017 29 A HN 0.964 nan 8.150 nan 0.000 0.516 30 N N -2.871 115.837 118.700 0.013 0.000 2.741 30 N HA -0.174 4.566 4.740 -0.000 0.000 0.250 30 N C 1.220 176.721 175.510 -0.015 0.000 1.115 30 N CA 2.072 55.119 53.050 -0.005 0.000 0.724 30 N CB -1.569 36.922 38.487 0.006 0.000 1.090 30 N HN 2.638 nan 8.380 nan 0.000 0.558 31 G N -1.091 107.691 108.800 -0.030 0.000 2.601 31 G HA2 0.198 4.158 3.960 -0.000 0.000 0.252 31 G HA3 0.198 4.158 3.960 -0.000 0.000 0.252 31 G C 0.160 175.049 174.900 -0.018 0.000 1.294 31 G CA 0.234 45.308 45.100 -0.044 0.000 0.912 31 G HN 1.284 nan 8.290 nan 0.000 0.574 32 G N -2.825 105.957 108.800 -0.030 0.000 2.441 32 G HA2 0.926 4.886 3.960 -0.000 0.000 0.294 32 G HA3 0.926 4.886 3.960 -0.000 0.000 0.294 32 G C -0.558 174.301 174.900 -0.068 0.000 1.393 32 G CA 0.850 45.914 45.100 -0.060 0.000 0.796 32 G HN 2.474 nan 8.290 nan 0.000 0.494 33 T N -2.969 111.509 114.554 -0.127 0.000 2.896 33 T HA 0.683 5.033 4.350 -0.000 0.000 0.297 33 T C -1.683 172.908 174.700 -0.182 0.000 1.108 33 T CA -0.700 61.358 62.100 -0.069 0.000 1.004 33 T CB 2.149 71.011 68.868 -0.011 0.000 1.159 33 T HN 0.591 nan 8.240 nan 0.000 0.499 34 W N 0.837 122.162 121.300 0.041 0.000 2.529 34 W HA 0.607 5.266 4.660 -0.001 0.000 0.321 34 W C -0.411 176.135 176.519 0.046 0.000 1.047 34 W CA -0.306 57.071 57.345 0.053 0.000 1.216 34 W CB 1.615 31.114 29.460 0.066 0.000 1.357 34 W HN 0.626 nan 8.180 nan 0.000 0.489 35 D N 1.995 122.573 120.400 0.298 0.000 2.527 35 D HA 0.216 4.856 4.640 -0.000 0.000 0.233 35 D C -1.006 175.379 176.300 0.141 0.000 1.063 35 D CA -0.721 53.379 54.000 0.167 0.000 0.880 35 D CB 2.297 43.146 40.800 0.082 0.000 1.457 35 D HN 0.359 nan 8.370 nan 0.000 0.475 36 E N 0.550 120.772 120.200 0.036 0.000 2.174 36 E HA 0.460 4.810 4.350 -0.000 0.000 0.282 36 E C -0.908 175.657 176.600 -0.059 0.000 0.992 36 E CA -0.643 55.705 56.400 -0.086 0.000 0.803 36 E CB 2.052 31.662 29.700 -0.149 0.000 1.090 36 E HN 0.017 nan 8.360 nan 0.000 0.396 37 V N 4.558 124.429 119.914 -0.071 0.000 2.488 37 V HA 0.242 4.362 4.120 -0.000 0.000 0.293 37 V C 0.014 176.076 176.094 -0.053 0.000 1.027 37 V CA -0.773 61.502 62.300 -0.041 0.000 0.862 37 V CB 1.198 33.013 31.823 -0.013 0.000 1.008 37 V HN 0.796 nan 8.190 nan 0.000 0.428 38 R N 3.251 123.722 120.500 -0.048 0.000 3.416 38 R HA -0.219 4.120 4.340 -0.000 0.000 0.263 38 R C 1.213 177.476 176.300 -0.063 0.000 1.053 38 R CA 0.814 56.888 56.100 -0.043 0.000 0.705 38 R CB -1.465 28.820 30.300 -0.024 0.000 1.124 38 R HN 1.673 nan 8.270 nan 0.000 0.444 39 G N -0.886 107.855 108.800 -0.098 0.000 2.159 39 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.256 39 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.256 39 G C -0.071 174.724 174.900 -0.175 0.000 0.977 39 G CA 0.689 45.711 45.100 -0.129 0.000 0.652 39 G HN 0.517 nan 8.290 nan 0.000 0.531 40 E N -1.034 119.066 120.200 -0.167 0.000 2.244 40 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 40 E C -0.978 175.514 176.600 -0.180 0.000 0.914 40 E CA -1.031 55.296 56.400 -0.121 0.000 0.794 40 E CB 1.232 30.914 29.700 -0.030 0.000 1.210 40 E HN 0.234 nan 8.360 nan 0.000 0.414 41 Y N 0.409 120.742 120.300 0.055 0.000 2.327 41 Y HA 0.289 4.839 4.550 -0.000 0.000 0.336 41 Y C -0.146 175.871 175.900 0.195 0.000 1.035 41 Y CA -0.656 57.536 58.100 0.155 0.000 1.165 41 Y CB 1.128 39.670 38.460 0.137 0.000 1.181 41 Y HN 0.139 nan 8.280 nan 0.000 0.494 42 V N 5.875 125.989 119.914 0.333 0.000 2.350 42 V HA 0.213 4.333 4.120 -0.000 0.000 0.285 42 V C -0.710 175.356 176.094 -0.047 0.000 1.014 42 V CA -0.787 61.582 62.300 0.115 0.000 0.831 42 V CB 1.281 33.133 31.823 0.049 0.000 1.000 42 V HN 0.492 nan 8.190 nan 0.000 0.433 43 L N 5.774 126.769 121.223 -0.380 0.000 2.265 43 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 43 L C 0.270 176.919 176.870 -0.369 0.000 1.058 43 L CA 0.892 55.236 54.840 -0.827 0.000 0.809 43 L CB 1.231 42.583 42.059 -1.179 0.000 1.179 43 L HN 0.670 nan 8.230 nan 0.000 0.429 44 T N 6.849 121.231 114.554 -0.286 0.000 2.797 44 T HA 0.647 4.997 4.350 -0.000 0.000 0.279 44 T C -0.198 174.443 174.700 -0.098 0.000 0.991 44 T CA -0.331 61.696 62.100 -0.122 0.000 0.979 44 T CB 1.030 69.855 68.868 -0.072 0.000 0.943 44 T HN 0.571 nan 8.240 nan 0.000 0.444 45 M N 1.422 121.020 119.600 -0.003 0.000 2.464 45 M HA 0.453 4.933 4.480 -0.000 0.000 0.308 45 M C 1.295 177.651 176.300 0.094 0.000 1.127 45 M CA -0.860 54.464 55.300 0.040 0.000 0.913 45 M CB 2.105 34.748 32.600 0.071 0.000 1.689 45 M HN 0.757 nan 8.290 nan 0.000 0.445 46 G N 0.879 109.722 108.800 0.071 0.000 2.848 46 G HA2 0.446 4.405 3.960 -0.000 0.000 0.208 46 G HA3 0.446 4.405 3.960 -0.000 0.000 0.208 46 G C 0.402 175.365 174.900 0.104 0.000 1.152 46 G CA 0.553 45.692 45.100 0.064 0.000 0.789 46 G HN 0.934 nan 8.290 nan 0.000 0.531 47 G N -1.306 107.609 108.800 0.191 0.000 2.315 47 G HA2 0.389 4.349 3.960 -0.000 0.000 0.294 47 G HA3 0.389 4.349 3.960 -0.000 0.000 0.294 47 G C -0.967 174.124 174.900 0.318 0.000 1.300 47 G CA 0.099 45.357 45.100 0.263 0.000 0.843 47 G HN 0.490 nan 8.290 nan 0.000 0.527 48 S N -1.036 114.821 115.700 0.263 0.000 2.565 48 S HA 0.553 5.023 4.470 -0.000 0.000 0.274 48 S C 1.283 175.855 174.600 -0.045 0.000 1.309 48 S CA 1.350 59.519 58.200 -0.051 0.000 1.043 48 S CB 0.724 63.669 63.200 -0.426 0.000 0.939 48 S HN 2.636 nan 8.310 nan 0.000 0.504 49 G N 2.082 110.902 108.800 0.034 0.000 2.175 49 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.182 49 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.182 49 G C 0.156 175.310 174.900 0.424 0.000 1.003 49 G CA 0.169 45.398 45.100 0.215 0.000 0.666 49 G HN 1.020 nan 8.290 nan 0.000 0.506 50 T N -0.646 114.125 114.554 0.362 0.000 2.724 50 T HA 0.898 5.248 4.350 -0.000 0.000 0.274 50 T C -0.086 174.873 174.700 0.431 0.000 0.984 50 T CA 1.091 63.445 62.100 0.425 0.000 1.024 50 T CB 1.782 70.809 68.868 0.265 0.000 1.320 50 T HN 1.688 nan 8.240 nan 0.000 0.555 51 S N -1.282 114.644 115.700 0.376 0.000 2.636 51 S HA 0.773 5.243 4.470 -0.000 0.000 0.266 51 S C -0.674 174.056 174.600 0.215 0.000 1.147 51 S CA -0.386 57.958 58.200 0.240 0.000 0.815 51 S CB 1.072 64.481 63.200 0.348 0.000 1.119 51 S HN 1.277 nan 8.310 nan 0.000 0.470 52 G N -0.167 108.740 108.800 0.178 0.000 2.696 52 G HA2 0.658 4.617 3.960 -0.000 0.000 0.295 52 G HA3 0.658 4.617 3.960 -0.000 0.000 0.295 52 G C -1.459 173.786 174.900 0.574 0.000 1.398 52 G CA -0.655 44.679 45.100 0.391 0.000 0.920 52 G HN 0.878 nan 8.290 nan 0.000 0.492 53 S N -0.457 115.581 115.700 0.563 0.000 2.526 53 S HA 0.694 5.164 4.470 -0.000 0.000 0.293 53 S C -0.635 173.993 174.600 0.048 0.000 1.092 53 S CA -0.528 57.858 58.200 0.309 0.000 0.980 53 S CB 1.488 64.804 63.200 0.193 0.000 1.048 53 S HN 0.498 nan 8.310 nan 0.000 0.483 54 L N 2.507 123.702 121.223 -0.046 0.000 2.333 54 L HA 0.602 4.942 4.340 -0.000 0.000 0.280 54 L C 0.012 176.710 176.870 -0.288 0.000 1.004 54 L CA -0.617 54.006 54.840 -0.362 0.000 0.820 54 L CB 1.635 43.472 42.059 -0.369 0.000 1.247 54 L HN 0.479 nan 8.230 nan 0.000 0.416 55 R N 2.429 122.642 120.500 -0.479 0.000 2.460 55 R HA 0.673 5.013 4.340 -0.000 0.000 0.303 55 R C -1.652 174.201 176.300 -0.744 0.000 0.968 55 R CA -0.379 55.447 56.100 -0.457 0.000 0.889 55 R CB 1.158 31.280 30.300 -0.296 0.000 1.123 55 R HN 0.348 nan 8.270 nan 0.000 0.455 56 F N 2.743 122.274 119.950 -0.698 0.000 2.551 56 F HA 0.490 5.017 4.527 0.000 0.000 0.316 56 F C -0.575 175.072 175.800 -0.255 0.000 1.089 56 F CA -0.791 56.897 58.000 -0.520 0.000 0.915 56 F CB 2.351 40.932 39.000 -0.698 0.000 1.186 56 F HN 0.085 nan 8.300 nan 0.000 0.456 57 V N 1.643 121.583 119.914 0.042 0.000 2.588 57 V HA 0.415 4.535 4.120 -0.000 0.000 0.304 57 V C -0.661 175.328 176.094 -0.174 0.000 1.042 57 V CA -0.788 61.499 62.300 -0.022 0.000 0.877 57 V CB 2.070 33.851 31.823 -0.070 0.000 0.996 57 V HN 0.726 nan 8.190 nan 0.000 0.425 58 S N 2.610 118.029 115.700 -0.469 0.000 2.512 58 S HA 0.226 4.696 4.470 -0.000 0.000 0.291 58 S C 1.204 175.645 174.600 -0.265 0.000 1.151 58 S CA -0.322 57.511 58.200 -0.612 0.000 1.120 58 S CB 0.882 63.280 63.200 -1.336 0.000 1.029 58 S HN 0.763 nan 8.310 nan 0.000 0.485 59 S N 3.631 119.256 115.700 -0.124 0.000 2.399 59 S HA -0.089 4.381 4.470 -0.000 0.000 0.231 59 S C 1.297 175.872 174.600 -0.043 0.000 1.022 59 S CA 1.184 59.348 58.200 -0.059 0.000 0.983 59 S CB -0.223 62.965 63.200 -0.020 0.000 0.803 59 S HN 0.754 nan 8.310 nan 0.000 0.480 60 D N 0.785 121.163 120.400 -0.037 0.000 2.149 60 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 60 D C 1.930 178.216 176.300 -0.023 0.000 0.990 60 D CA 1.684 55.675 54.000 -0.015 0.000 0.839 60 D CB -0.209 40.596 40.800 0.009 0.000 0.948 60 D HN 0.595 nan 8.370 nan 0.000 0.460 61 T N -3.431 111.091 114.554 -0.055 0.000 3.091 61 T HA 0.155 4.505 4.350 -0.000 0.000 0.277 61 T C 0.196 174.887 174.700 -0.015 0.000 0.996 61 T CA 0.040 62.124 62.100 -0.028 0.000 0.897 61 T CB 0.413 69.270 68.868 -0.019 0.000 1.109 61 T HN -0.137 nan 8.240 nan 0.000 0.534 62 D N 1.389 121.770 120.400 -0.031 0.000 2.686 62 D HA -0.159 4.481 4.640 -0.000 0.000 0.235 62 D C -0.445 175.871 176.300 0.027 0.000 1.160 62 D CA 0.929 54.925 54.000 -0.007 0.000 0.645 62 D CB -1.157 39.649 40.800 0.010 0.000 1.039 62 D HN 0.787 nan 8.370 nan 0.000 0.423 63 E N -0.442 119.761 120.200 0.006 0.000 2.277 63 E HA 0.758 5.108 4.350 -0.000 0.000 0.266 63 E C -0.362 176.350 176.600 0.188 0.000 0.901 63 E CA -0.711 55.783 56.400 0.157 0.000 0.782 63 E CB 1.951 31.846 29.700 0.324 0.000 1.228 63 E HN 0.247 nan 8.360 nan 0.000 0.424 64 S N 0.754 116.660 115.700 0.342 0.000 2.587 64 S HA 0.755 5.225 4.470 -0.000 0.000 0.269 64 S C -1.294 173.439 174.600 0.222 0.000 1.154 64 S CA -1.089 57.276 58.200 0.275 0.000 0.824 64 S CB 0.895 64.138 63.200 0.072 0.000 1.118 64 S HN 0.564 nan 8.310 nan 0.000 0.462 65 F N -1.352 118.572 119.950 -0.042 0.000 2.693 65 F HA 0.844 5.371 4.527 0.000 0.000 0.309 65 F C -2.072 173.678 175.800 -0.084 0.000 1.129 65 F CA -1.218 56.647 58.000 -0.225 0.000 0.948 65 F CB 0.966 39.539 39.000 -0.711 0.000 1.315 65 F HN 0.504 nan 8.300 nan 0.000 0.447 66 V N 2.207 122.160 119.914 0.065 0.000 2.448 66 V HA 0.831 4.951 4.120 -0.000 0.000 0.295 66 V C -0.243 175.958 176.094 0.177 0.000 1.025 66 V CA -0.536 61.788 62.300 0.041 0.000 0.859 66 V CB 1.258 33.104 31.823 0.037 0.000 0.988 66 V HN 1.161 nan 8.190 nan 0.000 0.431 67 A N 3.500 126.428 122.820 0.180 0.000 2.303 67 A HA 0.809 5.129 4.320 -0.000 0.000 0.320 67 A C -0.013 177.479 177.584 -0.154 0.000 1.192 67 A CA -0.399 51.660 52.037 0.036 0.000 0.821 67 A CB 0.933 20.060 19.000 0.212 0.000 1.188 67 A HN 0.717 nan 8.150 nan 0.000 0.492 68 T N 2.379 116.647 114.554 -0.477 0.000 2.829 68 T HA 0.703 5.053 4.350 -0.000 0.000 0.280 68 T C -1.058 173.014 174.700 -1.047 0.000 0.999 68 T CA 0.082 61.877 62.100 -0.508 0.000 0.983 68 T CB 0.444 69.028 68.868 -0.473 0.000 0.968 68 T HN 0.367 nan 8.240 nan 0.000 0.446 69 F N 0.757 120.413 119.950 -0.490 0.000 2.565 69 F HA 0.828 5.355 4.527 -0.001 0.000 0.313 69 F C 0.683 176.052 175.800 -0.719 0.000 1.091 69 F CA -0.629 57.047 58.000 -0.539 0.000 0.915 69 F CB 2.442 41.350 39.000 -0.153 0.000 1.208 69 F HN 0.860 nan 8.300 nan 0.000 0.453 70 G N 0.229 108.582 108.800 -0.745 0.000 2.489 70 G HA2 0.567 4.527 3.960 -0.000 0.000 0.305 70 G HA3 0.567 4.527 3.960 -0.000 0.000 0.305 70 G C -2.459 172.294 174.900 -0.246 0.000 1.311 70 G CA -0.736 44.091 45.100 -0.455 0.000 0.813 70 G HN 0.501 nan 8.290 nan 0.000 0.480 71 V N 0.588 120.528 119.914 0.044 0.000 2.483 71 V HA 0.594 4.714 4.120 -0.000 0.000 0.297 71 V C -1.003 175.217 176.094 0.210 0.000 1.027 71 V CA -0.658 61.633 62.300 -0.015 0.000 0.855 71 V CB 1.471 32.938 31.823 -0.594 0.000 0.995 71 V HN 0.983 nan 8.190 nan 0.000 0.424 72 H N 4.980 124.133 119.070 0.138 0.000 2.589 72 H HA 0.475 5.031 4.556 -0.000 0.000 0.335 72 H C 0.400 175.667 175.328 -0.101 0.000 1.019 72 H CA -0.307 55.735 56.048 -0.011 0.000 1.213 72 H CB 0.791 30.460 29.762 -0.154 0.000 1.472 72 H HN 0.618 nan 8.280 nan 0.000 0.508 73 N N 4.632 122.899 118.700 -0.721 0.000 2.705 73 N HA -0.267 4.473 4.740 -0.000 0.000 0.255 73 N C -0.733 174.666 175.510 -0.185 0.000 1.008 73 N CA 1.518 54.230 53.050 -0.563 0.000 0.742 73 N CB -1.594 36.614 38.487 -0.465 0.000 0.906 73 N HN 0.865 nan 8.380 nan 0.000 0.541 74 Y N -4.042 116.223 120.300 -0.058 0.000 4.668 74 Y HA -0.358 4.192 4.550 -0.000 0.000 0.234 74 Y C 0.510 176.406 175.900 -0.007 0.000 1.056 74 Y CA 1.245 59.356 58.100 0.017 0.000 2.025 74 Y CB -1.802 36.711 38.460 0.088 0.000 1.613 74 Y HN 0.284 nan 8.280 nan 0.000 0.653 75 K N 1.319 121.735 120.400 0.026 0.000 2.378 75 K HA 0.473 4.793 4.320 -0.000 0.000 0.252 75 K C 0.057 176.649 176.600 -0.013 0.000 0.931 75 K CA -1.299 54.998 56.287 0.018 0.000 0.794 75 K CB 1.562 34.091 32.500 0.048 0.000 1.181 75 K HN 0.077 nan 8.250 nan 0.000 0.425 76 R N 3.208 123.638 120.500 -0.117 0.000 2.756 76 R HA 0.149 4.489 4.340 -0.000 0.000 0.264 76 R C -0.689 175.591 176.300 -0.035 0.000 1.026 76 R CA 0.169 56.145 56.100 -0.207 0.000 1.121 76 R CB 0.283 30.209 30.300 -0.624 0.000 0.999 76 R HN 0.790 nan 8.270 nan 0.000 0.449 77 W N 1.160 122.384 121.300 -0.127 0.000 3.047 77 W HA 0.582 5.241 4.660 -0.001 0.000 0.341 77 W C -1.559 174.983 176.519 0.038 0.000 1.225 77 W CA -1.193 56.107 57.345 -0.075 0.000 1.150 77 W CB 0.632 30.020 29.460 -0.121 0.000 1.470 77 W HN 0.927 nan 8.180 nan 0.000 0.578 78 C N 0.601 119.995 119.300 0.156 0.000 3.311 78 C HA 0.802 5.261 4.460 -0.000 0.000 0.325 78 C C -1.420 173.496 174.990 -0.123 0.000 1.352 78 C CA -0.420 58.474 59.018 -0.207 0.000 1.308 78 C CB 1.633 29.316 27.740 -0.094 0.000 1.619 78 C HN 0.817 nan 8.230 nan 0.000 0.469 79 D N -0.488 119.724 120.400 -0.313 0.000 2.623 79 D HA 0.728 5.368 4.640 -0.000 0.000 0.241 79 D C -1.548 174.679 176.300 -0.122 0.000 1.241 79 D CA -0.344 53.489 54.000 -0.279 0.000 0.788 79 D CB 1.726 42.483 40.800 -0.071 0.000 1.413 79 D HN 0.776 nan 8.370 nan 0.000 0.429 80 I N 1.549 122.172 120.570 0.088 0.000 2.498 80 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 80 I C -0.684 175.540 176.117 0.178 0.000 1.032 80 I CA -1.070 60.319 61.300 0.149 0.000 1.073 80 I CB 2.124 40.205 38.000 0.135 0.000 1.251 80 I HN 0.096 nan 8.210 nan 0.000 0.426 81 V N 4.418 124.408 119.914 0.126 0.000 2.495 81 V HA 0.593 4.712 4.120 -0.000 0.000 0.298 81 V C -0.026 176.096 176.094 0.047 0.000 1.031 81 V CA -0.319 62.035 62.300 0.090 0.000 0.871 81 V CB 1.813 33.677 31.823 0.068 0.000 0.988 81 V HN 0.852 nan 8.190 nan 0.000 0.432 82 T N 2.142 116.713 114.554 0.029 0.000 2.693 82 T HA 0.419 4.769 4.350 -0.000 0.000 0.278 82 T C 0.017 174.748 174.700 0.051 0.000 0.994 82 T CA -0.391 61.715 62.100 0.010 0.000 1.033 82 T CB 1.049 69.874 68.868 -0.071 0.000 1.342 82 T HN 0.784 nan 8.240 nan 0.000 0.538 83 N N 1.038 119.786 118.700 0.080 0.000 2.738 83 N HA -0.124 4.616 4.740 -0.000 0.000 0.249 83 N C -0.571 174.967 175.510 0.046 0.000 1.047 83 N CA 0.427 53.521 53.050 0.073 0.000 0.707 83 N CB -1.599 36.928 38.487 0.065 0.000 0.937 83 N HN 0.534 nan 8.380 nan 0.000 0.545 84 L N 0.397 121.645 121.223 0.042 0.000 2.426 84 L HA 0.189 4.529 4.340 -0.000 0.000 0.271 84 L C 1.730 178.609 176.870 0.015 0.000 1.169 84 L CA -0.222 54.630 54.840 0.020 0.000 0.836 84 L CB 0.480 42.546 42.059 0.011 0.000 1.112 84 L HN 0.205 nan 8.230 nan 0.000 0.465 85 T N -1.670 112.887 114.554 0.004 0.000 2.788 85 T HA 0.121 4.471 4.350 -0.000 0.000 0.287 85 T C 0.999 175.696 174.700 -0.004 0.000 1.007 85 T CA -0.762 61.339 62.100 0.001 0.000 1.005 85 T CB 0.704 69.570 68.868 -0.003 0.000 1.012 85 T HN 0.498 nan 8.240 nan 0.000 0.530 86 N N 0.508 119.205 118.700 -0.005 0.000 2.453 86 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 86 N C 1.283 176.786 175.510 -0.012 0.000 1.041 86 N CA 0.655 53.700 53.050 -0.009 0.000 0.900 86 N CB -0.271 38.211 38.487 -0.008 0.000 0.961 86 N HN 0.674 nan 8.380 nan 0.000 0.443 87 E N 0.262 120.456 120.200 -0.011 0.000 2.478 87 E HA 0.068 4.418 4.350 -0.000 0.000 0.194 87 E C 0.073 176.665 176.600 -0.015 0.000 1.045 87 E CA 0.235 56.628 56.400 -0.011 0.000 0.868 87 E CB 0.106 29.799 29.700 -0.010 0.000 0.885 87 E HN 0.357 nan 8.360 nan 0.000 0.505 88 Q N 1.375 121.164 119.800 -0.017 0.000 2.963 88 Q HA 0.134 4.474 4.340 -0.000 0.000 0.262 88 Q C -0.352 175.634 176.000 -0.023 0.000 1.318 88 Q CA -0.268 55.522 55.803 -0.021 0.000 1.089 88 Q CB 0.328 29.053 28.738 -0.022 0.000 1.424 88 Q HN 0.182 nan 8.270 nan 0.000 0.560 89 T N -3.035 111.507 114.554 -0.020 0.000 2.754 89 T HA 0.338 4.688 4.350 -0.000 0.000 0.286 89 T C 1.393 176.084 174.700 -0.016 0.000 0.997 89 T CA -0.140 61.944 62.100 -0.027 0.000 0.982 89 T CB 1.215 70.070 68.868 -0.022 0.000 1.027 89 T HN 0.371 nan 8.240 nan 0.000 0.529 90 A N 0.409 123.212 122.820 -0.027 0.000 1.972 90 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 90 A C 2.238 179.855 177.584 0.055 0.000 1.169 90 A CA 1.515 53.555 52.037 0.004 0.000 0.635 90 A CB -1.112 17.864 19.000 -0.039 0.000 0.810 90 A HN 0.933 nan 8.150 nan 0.000 0.446 91 L N -0.171 121.080 121.223 0.046 0.000 2.012 91 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 91 L C 2.347 179.265 176.870 0.079 0.000 1.073 91 L CA 1.930 56.819 54.840 0.082 0.000 0.748 91 L CB -0.281 41.814 42.059 0.060 0.000 0.891 91 L HN 0.213 nan 8.230 nan 0.000 0.431 92 V N 0.259 120.196 119.914 0.038 0.000 2.261 92 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 92 V C 2.493 178.579 176.094 -0.013 0.000 1.047 92 V CA 1.856 64.163 62.300 0.012 0.000 1.015 92 V CB -0.545 31.273 31.823 -0.009 0.000 0.642 92 V HN 0.375 nan 8.190 nan 0.000 0.446 93 I N 0.401 120.968 120.570 -0.004 0.000 2.179 93 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 93 I C 2.341 178.489 176.117 0.052 0.000 1.088 93 I CA 1.788 63.070 61.300 -0.030 0.000 1.357 93 I CB -1.688 36.330 38.000 0.029 0.000 1.051 93 I HN 0.492 nan 8.210 nan 0.000 0.409 94 N N 0.612 119.419 118.700 0.179 0.000 2.061 94 N HA -0.303 4.437 4.740 -0.000 0.000 0.193 94 N C 1.968 177.567 175.510 0.148 0.000 1.030 94 N CA 1.493 54.722 53.050 0.299 0.000 0.856 94 N CB -0.008 38.650 38.487 0.286 0.000 1.023 94 N HN 0.411 nan 8.380 nan 0.000 0.424 95 Q N 0.595 120.383 119.800 -0.020 0.000 2.224 95 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 95 Q C 1.319 177.129 176.000 -0.318 0.000 0.970 95 Q CA 1.113 56.728 55.803 -0.312 0.000 0.865 95 Q CB 0.120 28.845 28.738 -0.022 0.000 0.922 95 Q HN 0.454 nan 8.270 nan 0.000 0.445 96 E N -0.512 119.533 120.200 -0.258 0.000 2.268 96 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 96 E C 0.936 177.237 176.600 -0.499 0.000 0.995 96 E CA 0.675 56.864 56.400 -0.352 0.000 0.836 96 E CB 0.000 29.470 29.700 -0.383 0.000 0.763 96 E HN 0.550 nan 8.360 nan 0.000 0.491 97 Y N -1.017 119.026 120.300 -0.429 0.000 2.632 97 Y HA -0.101 4.449 4.550 -0.000 0.000 0.301 97 Y C 0.150 175.348 175.900 -1.169 0.000 1.172 97 Y CA 0.444 58.094 58.100 -0.750 0.000 1.328 97 Y CB 0.154 38.171 38.460 -0.738 0.000 1.016 97 Y HN 0.048 nan 8.280 nan 0.000 0.529 98 Y N -0.747 119.331 120.300 -0.369 0.000 2.495 98 Y HA 0.555 5.104 4.550 -0.000 0.000 0.362 98 Y C 0.886 176.693 175.900 -0.154 0.000 0.956 98 Y CA -0.359 57.565 58.100 -0.294 0.000 1.127 98 Y CB 1.179 39.307 38.460 -0.552 0.000 1.173 98 Y HN 0.047 nan 8.280 nan 0.000 0.639 99 G N -0.855 107.895 108.800 -0.082 0.000 3.259 99 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.217 99 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.217 99 G C -0.712 174.133 174.900 -0.092 0.000 0.993 99 G CA -0.508 44.567 45.100 -0.041 0.000 0.836 99 G HN 0.084 nan 8.290 nan 0.000 0.514 100 V N 2.827 122.644 119.914 -0.163 0.000 2.368 100 V HA 0.311 4.431 4.120 -0.000 0.000 0.266 100 V C -0.675 175.310 176.094 -0.182 0.000 1.045 100 V CA -0.876 61.323 62.300 -0.168 0.000 0.899 100 V CB 1.547 33.245 31.823 -0.209 0.000 1.006 100 V HN 0.035 nan 8.190 nan 0.000 0.470 101 P HA -0.176 nan 4.420 nan 0.000 0.216 101 P C 1.734 178.947 177.300 -0.144 0.000 1.153 101 P CA 1.078 64.102 63.100 -0.126 0.000 0.858 101 P CB 0.256 31.903 31.700 -0.088 0.000 0.789 102 I N -1.192 119.295 120.570 -0.139 0.000 2.493 102 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 102 I C 2.099 178.113 176.117 -0.172 0.000 1.160 102 I CA 1.469 62.690 61.300 -0.132 0.000 1.445 102 I CB -0.210 37.727 38.000 -0.105 0.000 1.086 102 I HN -0.185 nan 8.210 nan 0.000 0.433 103 R N -0.188 120.162 120.500 -0.250 0.000 2.090 103 R HA -0.010 4.330 4.340 -0.000 0.000 0.219 103 R C 1.775 177.920 176.300 -0.258 0.000 1.100 103 R CA 1.003 56.901 56.100 -0.337 0.000 0.991 103 R CB -0.607 29.277 30.300 -0.693 0.000 0.893 103 R HN 0.308 nan 8.270 nan 0.000 0.443 104 D N 1.748 121.962 120.400 -0.309 0.000 2.116 104 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 104 D C 1.992 178.067 176.300 -0.375 0.000 0.998 104 D CA 1.834 55.615 54.000 -0.364 0.000 0.836 104 D CB -0.158 40.482 40.800 -0.267 0.000 0.951 104 D HN 0.332 nan 8.370 nan 0.000 0.449 105 Q N 0.816 120.458 119.800 -0.263 0.000 2.124 105 Q HA 0.000 4.340 4.340 -0.000 0.000 0.202 105 Q C 2.007 177.858 176.000 -0.249 0.000 0.977 105 Q CA 1.900 57.567 55.803 -0.226 0.000 0.850 105 Q CB -0.628 28.023 28.738 -0.145 0.000 0.901 105 Q HN 0.177 nan 8.270 nan 0.000 0.429 106 A N 1.413 124.092 122.820 -0.235 0.000 1.877 106 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 106 A C 2.288 179.643 177.584 -0.382 0.000 1.186 106 A CA 1.742 53.641 52.037 -0.230 0.000 0.620 106 A CB -0.727 18.199 19.000 -0.122 0.000 0.822 106 A HN 0.459 nan 8.150 nan 0.000 0.443 107 R N -0.008 120.050 120.500 -0.736 0.000 2.081 107 R HA -0.167 4.172 4.340 -0.000 0.000 0.235 107 R C 1.861 177.558 176.300 -1.006 0.000 1.131 107 R CA 1.879 57.092 56.100 -1.478 0.000 0.960 107 R CB -0.350 28.738 30.300 -2.021 0.000 0.856 107 R HN 0.643 nan 8.270 nan 0.000 0.436 108 E N -0.014 119.715 120.200 -0.785 0.000 2.268 108 E HA -0.136 4.213 4.350 -0.000 0.000 0.195 108 E C 1.393 177.849 176.600 -0.240 0.000 0.995 108 E CA 1.159 57.207 56.400 -0.586 0.000 0.836 108 E CB -0.087 29.376 29.700 -0.395 0.000 0.763 108 E HN 0.570 nan 8.360 nan 0.000 0.491 109 N N 0.901 119.476 118.700 -0.207 0.000 2.453 109 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 109 N C -0.352 175.151 175.510 -0.012 0.000 1.041 109 N CA 0.119 53.120 53.050 -0.081 0.000 0.900 109 N CB 0.058 38.504 38.487 -0.069 0.000 0.961 109 N HN 0.071 nan 8.380 nan 0.000 0.443 110 Q N 0.255 120.058 119.800 0.005 0.000 2.439 110 Q HA -0.183 4.156 4.340 -0.000 0.000 0.325 110 Q C -0.959 175.089 176.000 0.078 0.000 1.372 110 Q CA 0.215 56.076 55.803 0.097 0.000 0.909 110 Q CB -1.686 27.107 28.738 0.092 0.000 1.167 110 Q HN 0.500 nan 8.270 nan 0.000 0.418 111 L N 0.096 121.383 121.223 0.106 0.000 2.397 111 L HA 0.113 4.452 4.340 -0.000 0.000 0.271 111 L C 1.904 178.848 176.870 0.122 0.000 1.148 111 L CA 0.550 55.457 54.840 0.111 0.000 0.825 111 L CB 0.628 42.770 42.059 0.138 0.000 1.117 111 L HN 0.389 nan 8.230 nan 0.000 0.456 112 T N -2.835 111.792 114.554 0.120 0.000 3.067 112 T HA 0.059 4.409 4.350 -0.000 0.000 0.257 112 T C 0.569 175.475 174.700 0.343 0.000 1.105 112 T CA 0.334 62.541 62.100 0.179 0.000 1.104 112 T CB 0.046 68.978 68.868 0.106 0.000 0.925 112 T HN 0.627 nan 8.240 nan 0.000 0.498 113 S N -0.491 115.360 115.700 0.252 0.000 2.547 113 S HA 0.639 5.109 4.470 -0.000 0.000 0.270 113 S C -1.919 172.832 174.600 0.252 0.000 1.150 113 S CA -1.006 57.327 58.200 0.222 0.000 0.850 113 S CB 2.037 65.321 63.200 0.140 0.000 1.118 113 S HN 0.348 nan 8.310 nan 0.000 0.461 114 Y N 1.810 122.136 120.300 0.043 0.000 2.482 114 Y HA 0.606 5.155 4.550 -0.000 0.000 0.334 114 Y C -1.789 174.107 175.900 -0.008 0.000 1.091 114 Y CA -0.597 57.514 58.100 0.019 0.000 1.027 114 Y CB 1.717 40.188 38.460 0.018 0.000 1.306 114 Y HN 1.107 nan 8.280 nan 0.000 0.446 115 N N 3.558 121.883 118.700 -0.624 0.000 2.235 115 N HA 0.719 5.459 4.740 -0.000 0.000 0.293 115 N C -2.197 172.932 175.510 -0.635 0.000 1.083 115 N CA -0.903 51.862 53.050 -0.474 0.000 0.801 115 N CB 2.963 41.300 38.487 -0.250 0.000 1.559 115 N HN 0.466 nan 8.380 nan 0.000 0.472 116 V N -0.226 119.481 119.914 -0.345 0.000 3.049 116 V HA 0.901 5.021 4.120 -0.000 0.000 0.309 116 V C -1.255 174.827 176.094 -0.019 0.000 1.148 116 V CA -0.672 61.516 62.300 -0.187 0.000 0.990 116 V CB 1.946 33.726 31.823 -0.072 0.000 1.039 116 V HN 1.077 nan 8.190 nan 0.000 0.430 117 A N 3.745 126.567 122.820 0.004 0.000 2.337 117 A HA 0.828 5.148 4.320 -0.000 0.000 0.329 117 A C -0.298 177.363 177.584 0.129 0.000 1.146 117 A CA -0.635 51.423 52.037 0.035 0.000 0.800 117 A CB 1.067 20.048 19.000 -0.031 0.000 1.220 117 A HN 1.138 nan 8.150 nan 0.000 0.472 118 N N 1.107 119.939 118.700 0.221 0.000 2.364 118 N HA 0.391 5.131 4.740 -0.000 0.000 0.264 118 N C 1.033 176.613 175.510 0.118 0.000 1.263 118 N CA 0.118 53.297 53.050 0.216 0.000 0.959 118 N CB 0.418 39.117 38.487 0.354 0.000 1.204 118 N HN 0.590 nan 8.380 nan 0.000 0.550 119 A N -0.153 122.729 122.820 0.104 0.000 2.024 119 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 119 A C 1.751 179.370 177.584 0.058 0.000 1.164 119 A CA 1.374 53.452 52.037 0.068 0.000 0.643 119 A CB -0.673 18.364 19.000 0.062 0.000 0.806 119 A HN 0.757 nan 8.150 nan 0.000 0.451 120 K N -1.854 118.592 120.400 0.077 0.000 2.459 120 K HA 0.198 4.518 4.320 -0.000 0.000 0.193 120 K C 1.141 177.759 176.600 0.030 0.000 1.030 120 K CA 0.496 56.818 56.287 0.058 0.000 1.026 120 K CB -0.021 32.528 32.500 0.081 0.000 0.809 120 K HN 0.668 nan 8.250 nan 0.000 0.504 121 G N 1.965 110.777 108.800 0.021 0.000 2.176 121 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.232 121 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.232 121 G C 0.009 174.862 174.900 -0.078 0.000 0.986 121 G CA -0.179 44.909 45.100 -0.021 0.000 0.643 121 G HN 0.313 nan 8.290 nan 0.000 0.522 122 R N 1.084 121.525 120.500 -0.098 0.000 2.442 122 R HA 0.395 4.735 4.340 -0.000 0.000 0.291 122 R C 0.471 176.465 176.300 -0.509 0.000 1.069 122 R CA -0.299 55.626 56.100 -0.291 0.000 1.022 122 R CB 0.258 30.379 30.300 -0.300 0.000 0.976 122 R HN 0.291 nan 8.270 nan 0.000 0.443 123 R N 3.812 123.980 120.500 -0.554 0.000 2.404 123 R HA 0.304 4.644 4.340 -0.000 0.000 0.291 123 R C -0.895 174.887 176.300 -0.864 0.000 1.025 123 R CA -0.225 55.567 56.100 -0.513 0.000 0.991 123 R CB 0.930 31.050 30.300 -0.299 0.000 1.053 123 R HN 0.392 nan 8.270 nan 0.000 0.479 124 F N 0.177 119.930 119.950 -0.328 0.000 2.556 124 F HA 0.622 5.149 4.527 0.000 0.000 0.314 124 F C -0.055 175.541 175.800 -0.340 0.000 1.106 124 F CA -0.873 56.850 58.000 -0.462 0.000 0.911 124 F CB 2.219 40.786 39.000 -0.721 0.000 1.190 124 F HN 0.511 nan 8.300 nan 0.000 0.448 125 A N 3.117 125.863 122.820 -0.122 0.000 2.475 125 A HA 0.893 5.213 4.320 -0.000 0.000 0.301 125 A C -1.389 176.173 177.584 -0.037 0.000 1.059 125 A CA -0.619 51.366 52.037 -0.087 0.000 0.710 125 A CB 1.278 20.219 19.000 -0.099 0.000 1.288 125 A HN 0.728 nan 8.150 nan 0.000 0.408 126 I N 1.687 122.265 120.570 0.012 0.000 2.404 126 I HA 0.384 4.554 4.170 -0.000 0.000 0.293 126 I C -0.578 175.569 176.117 0.049 0.000 0.992 126 I CA -0.232 61.088 61.300 0.033 0.000 1.149 126 I CB 1.892 39.888 38.000 -0.007 0.000 1.315 126 I HN 0.639 nan 8.210 nan 0.000 0.446 127 E N 6.536 126.753 120.200 0.028 0.000 2.255 127 E HA 0.282 4.632 4.350 -0.000 0.000 0.256 127 E C -1.536 175.098 176.600 0.057 0.000 0.887 127 E CA -0.780 55.659 56.400 0.066 0.000 0.782 127 E CB 1.784 31.506 29.700 0.038 0.000 1.214 127 E HN 0.376 nan 8.360 nan 0.000 0.417 128 Y N 1.633 121.996 120.300 0.105 0.000 2.442 128 Y HA -0.044 4.506 4.550 -0.001 0.000 0.330 128 Y C 2.034 177.981 175.900 0.077 0.000 1.129 128 Y CA 0.733 58.895 58.100 0.103 0.000 1.365 128 Y CB 0.947 39.466 38.460 0.099 0.000 1.233 128 Y HN 0.551 nan 8.280 nan 0.000 0.529 129 T N -1.649 113.027 114.554 0.203 0.000 3.037 129 T HA 0.195 4.544 4.350 -0.000 0.000 0.252 129 T C 0.101 174.886 174.700 0.141 0.000 1.073 129 T CA 0.069 62.252 62.100 0.138 0.000 1.091 129 T CB -0.024 68.902 68.868 0.097 0.000 0.935 129 T HN 0.206 nan 8.240 nan 0.000 0.488 130 V N 3.001 123.026 119.914 0.185 0.000 2.407 130 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 130 V C 0.931 177.133 176.094 0.180 0.000 1.018 130 V CA -0.354 62.039 62.300 0.155 0.000 0.842 130 V CB 1.524 33.425 31.823 0.131 0.000 0.996 130 V HN 0.564 nan 8.190 nan 0.000 0.426 131 T N 0.253 114.871 114.554 0.106 0.000 3.044 131 T HA 0.401 4.751 4.350 -0.000 0.000 0.260 131 T C 0.247 174.952 174.700 0.009 0.000 1.019 131 T CA -0.057 62.060 62.100 0.029 0.000 0.921 131 T CB 0.444 69.329 68.868 0.029 0.000 1.053 131 T HN 0.545 nan 8.240 nan 0.000 0.533 132 E N -0.323 119.909 120.200 0.054 0.000 2.416 132 E HA 0.621 4.971 4.350 -0.000 0.000 0.273 132 E C 0.070 176.727 176.600 0.096 0.000 0.935 132 E CA 0.016 56.457 56.400 0.068 0.000 0.784 132 E CB 1.960 31.694 29.700 0.056 0.000 1.301 132 E HN 0.469 nan 8.360 nan 0.000 0.454 133 G N 1.291 110.162 108.800 0.118 0.000 2.660 133 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.247 133 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.247 133 G C -0.209 174.789 174.900 0.162 0.000 1.328 133 G CA -0.135 45.029 45.100 0.107 0.000 0.884 133 G HN 0.567 nan 8.290 nan 0.000 0.531 134 D N 0.574 121.007 120.400 0.055 0.000 2.289 134 D HA 0.046 4.686 4.640 -0.000 0.000 0.207 134 D C 0.849 177.215 176.300 0.110 0.000 0.966 134 D CA 0.841 54.825 54.000 -0.026 0.000 0.868 134 D CB 0.016 40.712 40.800 -0.173 0.000 0.943 134 D HN 0.326 nan 8.370 nan 0.000 0.514 135 N N 1.091 119.851 118.700 0.100 0.000 2.706 135 N HA 0.228 4.968 4.740 -0.000 0.000 0.240 135 N C -0.446 175.139 175.510 0.124 0.000 1.039 135 N CA -0.152 52.957 53.050 0.099 0.000 0.888 135 N CB 1.723 40.243 38.487 0.055 0.000 1.128 135 N HN 0.049 nan 8.380 nan 0.000 0.512 136 L N 1.008 122.330 121.223 0.165 0.000 2.421 136 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 136 L C 0.601 177.588 176.870 0.195 0.000 1.122 136 L CA -0.347 54.619 54.840 0.209 0.000 0.804 136 L CB 0.882 43.104 42.059 0.271 0.000 1.150 136 L HN 0.090 nan 8.230 nan 0.000 0.457 137 K N 1.130 121.670 120.400 0.233 0.000 2.464 137 K HA 0.841 5.161 4.320 -0.000 0.000 0.253 137 K C -1.428 175.232 176.600 0.100 0.000 0.933 137 K CA -0.711 55.656 56.287 0.133 0.000 0.801 137 K CB 2.500 35.065 32.500 0.108 0.000 1.271 137 K HN 0.664 nan 8.250 nan 0.000 0.430 138 A N 2.378 125.168 122.820 -0.049 0.000 2.515 138 A HA 0.499 4.819 4.320 -0.000 0.000 0.298 138 A C -1.404 176.170 177.584 -0.016 0.000 1.059 138 A CA -0.947 50.994 52.037 -0.160 0.000 0.698 138 A CB 1.022 19.702 19.000 -0.534 0.000 1.289 138 A HN 0.857 nan 8.150 nan 0.000 0.404 139 N N 0.310 119.037 118.700 0.046 0.000 2.479 139 N HA 0.484 5.224 4.740 -0.000 0.000 0.285 139 N C -0.966 174.624 175.510 0.134 0.000 1.075 139 N CA -0.496 52.650 53.050 0.160 0.000 0.967 139 N CB 1.791 40.371 38.487 0.155 0.000 1.137 139 N HN 0.494 nan 8.380 nan 0.000 0.472 140 L N 4.165 125.492 121.223 0.172 0.000 2.276 140 L HA 0.514 4.854 4.340 -0.000 0.000 0.286 140 L C -1.262 175.659 176.870 0.085 0.000 1.024 140 L CA -0.336 54.579 54.840 0.125 0.000 0.826 140 L CB 0.402 42.551 42.059 0.150 0.000 1.211 140 L HN 0.504 nan 8.230 nan 0.000 0.422 141 I N 6.533 127.108 120.570 0.008 0.000 2.355 141 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 141 I C -0.441 175.578 176.117 -0.163 0.000 0.999 141 I CA -0.472 60.811 61.300 -0.028 0.000 1.163 141 I CB 1.385 39.348 38.000 -0.061 0.000 1.316 141 I HN 0.488 nan 8.210 nan 0.000 0.454 142 I N 5.620 126.078 120.570 -0.186 0.000 2.304 142 I HA 0.364 4.534 4.170 -0.000 0.000 0.291 142 I C 1.018 176.948 176.117 -0.313 0.000 1.018 142 I CA -0.162 60.932 61.300 -0.344 0.000 1.260 142 I CB 1.303 39.092 38.000 -0.352 0.000 1.390 142 I HN 0.638 nan 8.210 nan 0.000 0.475 143 G N 0.000 108.523 108.800 -0.462 0.000 5.446 143 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 143 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 143 G CA 0.000 44.903 45.100 -0.329 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925