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 1y2x_1_C 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 0.000 174.590 174.700 -0.184 0.000 1.109 2 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 2 T CB 0.000 68.841 68.868 -0.045 0.000 0.612 3 Y N 1.729 122.038 120.300 0.015 0.000 2.409 3 Y HA 0.671 5.229 4.550 0.014 0.000 0.339 3 Y C 0.978 176.868 175.900 -0.016 0.000 1.033 3 Y CA -0.664 57.444 58.100 0.013 0.000 1.094 3 Y CB 2.051 40.527 38.460 0.027 0.000 1.210 3 Y HN 0.709 nan 8.280 nan 0.000 0.456 4 T N 1.126 115.764 114.554 0.140 0.000 2.863 4 T HA 0.776 5.135 4.350 0.015 0.000 0.285 4 T C -0.891 173.857 174.700 0.080 0.000 1.009 4 T CA -0.699 61.437 62.100 0.060 0.000 0.989 4 T CB 0.890 69.773 68.868 0.024 0.000 1.004 4 T HN 0.481 nan 8.240 nan 0.000 0.455 5 I N 2.708 123.284 120.570 0.010 0.000 2.410 5 I HA 0.340 4.519 4.170 0.015 0.000 0.286 5 I C -0.114 175.984 176.117 -0.033 0.000 1.009 5 I CA -0.794 60.522 61.300 0.027 0.000 1.111 5 I CB 1.969 39.985 38.000 0.027 0.000 1.262 5 I HN 0.651 nan 8.210 nan 0.000 0.443 6 S N 7.217 122.922 115.700 0.009 0.000 2.442 6 S HA 0.634 5.113 4.470 0.015 0.000 0.297 6 S C -0.292 174.298 174.600 -0.018 0.000 1.131 6 S CA -0.445 57.763 58.200 0.013 0.000 1.092 6 S CB 1.141 64.360 63.200 0.031 0.000 0.998 6 S HN 0.360 nan 8.310 nan 0.000 0.478 7 I N 3.327 123.894 120.570 -0.005 0.000 2.410 7 I HA 0.376 4.555 4.170 0.015 0.000 0.286 7 I C -0.050 176.098 176.117 0.051 0.000 1.009 7 I CA -0.520 60.755 61.300 -0.041 0.000 1.111 7 I CB 1.448 39.335 38.000 -0.189 0.000 1.262 7 I HN 0.359 nan 8.210 nan 0.000 0.443 8 R N 5.039 125.557 120.500 0.030 0.000 2.265 8 R HA 0.587 4.936 4.340 0.015 0.000 0.319 8 R C -0.964 175.286 176.300 -0.083 0.000 1.006 8 R CA -0.686 55.383 56.100 -0.050 0.000 0.880 8 R CB 1.654 31.918 30.300 -0.060 0.000 1.077 8 R HN 0.316 nan 8.270 nan 0.000 0.454 9 V N 4.691 124.520 119.914 -0.141 0.000 2.407 9 V HA 0.254 4.383 4.120 0.015 0.000 0.278 9 V C -0.764 175.145 176.094 -0.308 0.000 1.037 9 V CA -0.555 61.678 62.300 -0.112 0.000 0.900 9 V CB 0.581 32.403 31.823 -0.003 0.000 0.983 9 V HN 0.589 nan 8.190 nan 0.000 0.459 10 Y N 3.001 123.287 120.300 -0.024 0.000 2.328 10 Y HA 0.508 5.067 4.550 0.016 0.000 0.336 10 Y C 0.250 176.122 175.900 -0.047 0.000 0.960 10 Y CA -0.484 57.605 58.100 -0.018 0.000 1.134 10 Y CB 1.603 40.050 38.460 -0.022 0.000 1.166 10 Y HN 0.528 nan 8.280 nan 0.000 0.464 11 Q N 1.652 121.518 119.800 0.111 0.000 2.372 11 Q HA 0.215 4.564 4.340 0.015 0.000 0.259 11 Q C 0.481 176.542 176.000 0.101 0.000 0.993 11 Q CA -0.263 55.586 55.803 0.077 0.000 0.854 11 Q CB 1.220 30.019 28.738 0.103 0.000 1.231 11 Q HN 0.941 nan 8.270 nan 0.000 0.462 12 T N -1.567 113.018 114.554 0.052 0.000 3.057 12 T HA 0.059 4.418 4.350 0.015 0.000 0.254 12 T C 0.612 175.336 174.700 0.040 0.000 1.094 12 T CA 0.384 62.507 62.100 0.038 0.000 1.088 12 T CB 0.145 69.003 68.868 -0.018 0.000 0.934 12 T HN 0.554 nan 8.240 nan 0.000 0.497 13 T N 0.550 115.138 114.554 0.056 0.000 2.881 13 T HA 0.539 4.898 4.350 0.015 0.000 0.290 13 T C -2.853 171.909 174.700 0.104 0.000 1.000 13 T CA -1.734 60.401 62.100 0.059 0.000 0.978 13 T CB 2.093 70.980 68.868 0.031 0.000 0.997 13 T HN -0.158 nan 8.240 nan 0.000 0.443 14 P HA 0.196 nan 4.420 nan 0.000 0.271 14 P C -0.549 176.813 177.300 0.103 0.000 1.535 14 P CA -0.199 62.966 63.100 0.108 0.000 0.820 14 P CB -0.297 31.446 31.700 0.072 0.000 1.606 15 K N 0.693 121.160 120.400 0.112 0.000 2.367 15 K HA 0.559 4.888 4.320 0.015 0.000 0.263 15 K C 0.547 177.228 176.600 0.136 0.000 1.000 15 K CA -0.142 56.204 56.287 0.098 0.000 0.891 15 K CB 1.324 33.865 32.500 0.068 0.000 1.117 15 K HN 0.169 nan 8.250 nan 0.000 0.443 16 G N 2.203 111.073 108.800 0.116 0.000 2.829 16 G HA2 -0.219 3.750 3.960 0.015 0.000 0.628 16 G HA3 -0.219 3.750 3.960 0.015 0.000 0.628 16 G C -1.396 173.641 174.900 0.228 0.000 1.412 16 G CA -0.742 44.420 45.100 0.104 0.000 0.864 16 G HN 0.473 nan 8.290 nan 0.000 0.544 17 F N 0.012 119.939 119.950 -0.039 0.000 2.653 17 F HA 0.676 5.213 4.527 0.016 0.000 0.327 17 F C -0.877 174.922 175.800 -0.002 0.000 1.195 17 F CA -1.571 56.466 58.000 0.061 0.000 0.993 17 F CB 1.071 40.104 39.000 0.056 0.000 1.259 17 F HN 0.456 nan 8.300 nan 0.000 0.478 18 F N 6.044 125.738 119.950 -0.427 0.000 2.411 18 F HA 0.528 5.066 4.527 0.017 0.000 0.355 18 F C 0.408 175.949 175.800 -0.431 0.000 1.117 18 F CA -0.417 57.447 58.000 -0.226 0.000 1.139 18 F CB 1.009 40.036 39.000 0.045 0.000 1.120 18 F HN 0.449 nan 8.300 nan 0.000 0.493 19 R N 4.305 124.778 120.500 -0.045 0.000 2.664 19 R HA 0.627 4.976 4.340 0.015 0.000 0.286 19 R C -3.169 173.071 176.300 -0.101 0.000 0.967 19 R CA -2.198 53.888 56.100 -0.024 0.000 0.933 19 R CB 1.462 31.797 30.300 0.059 0.000 1.146 19 R HN 0.210 nan 8.270 nan 0.000 0.468 20 P HA -0.023 nan 4.420 nan 0.000 0.271 20 P C 0.469 177.493 177.300 -0.461 0.000 1.220 20 P CA -0.294 62.325 63.100 -0.800 0.000 0.768 20 P CB 1.379 32.752 31.700 -0.546 0.000 0.848 21 V N -0.566 119.039 119.914 -0.516 0.000 3.485 21 V HA 0.439 4.568 4.120 0.015 0.000 0.280 21 V C 0.297 176.227 176.094 -0.273 0.000 1.495 21 V CA 0.276 62.396 62.300 -0.300 0.000 1.018 21 V CB -0.077 31.613 31.823 -0.222 0.000 0.818 21 V HN 0.522 nan 8.190 nan 0.000 0.436 22 E N 1.337 121.316 120.200 -0.368 0.000 2.400 22 E HA 0.535 4.894 4.350 0.015 0.000 0.285 22 E C -1.529 174.845 176.600 -0.376 0.000 1.005 22 E CA -0.662 55.568 56.400 -0.283 0.000 0.816 22 E CB 2.133 31.712 29.700 -0.203 0.000 1.220 22 E HN 0.575 nan 8.360 nan 0.000 0.426 23 R N 1.027 121.350 120.500 -0.296 0.000 2.515 23 R HA 0.524 4.873 4.340 0.015 0.000 0.291 23 R C -1.166 175.110 176.300 -0.039 0.000 1.046 23 R CA -0.753 55.098 56.100 -0.415 0.000 0.914 23 R CB 1.636 31.458 30.300 -0.797 0.000 1.191 23 R HN 0.471 nan 8.270 nan 0.000 0.435 24 T N -0.266 114.391 114.554 0.172 0.000 2.930 24 T HA 0.533 4.892 4.350 0.015 0.000 0.290 24 T C -0.500 174.478 174.700 0.465 0.000 1.052 24 T CA -0.994 61.281 62.100 0.292 0.000 1.017 24 T CB 1.861 70.852 68.868 0.205 0.000 1.137 24 T HN 0.579 nan 8.240 nan 0.000 0.511 25 N N 0.719 119.608 118.700 0.315 0.000 2.346 25 N HA 0.182 4.932 4.740 0.015 0.000 0.289 25 N C -1.156 174.508 175.510 0.257 0.000 1.027 25 N CA -0.526 52.668 53.050 0.241 0.000 0.864 25 N CB 2.398 40.956 38.487 0.119 0.000 1.370 25 N HN 0.747 nan 8.380 nan 0.000 0.481 26 W N 3.296 124.616 121.300 0.033 0.000 2.184 26 W HA 0.061 4.730 4.660 0.015 0.000 0.338 26 W C 1.250 177.701 176.519 -0.113 0.000 1.257 26 W CA -0.282 57.017 57.345 -0.077 0.000 1.243 26 W CB 1.002 30.373 29.460 -0.149 0.000 1.122 26 W HN 0.612 nan 8.180 nan 0.000 0.585 27 K N 3.079 122.780 120.400 -1.164 0.000 2.418 27 K HA -0.048 4.281 4.320 0.015 0.000 0.195 27 K C 0.223 176.523 176.600 -0.500 0.000 1.035 27 K CA 0.410 56.216 56.287 -0.801 0.000 1.003 27 K CB -0.198 31.789 32.500 -0.856 0.000 0.793 27 K HN 0.427 nan 8.250 nan 0.000 0.494 28 Y N 0.842 120.690 120.300 -0.754 0.000 2.296 28 Y HA 0.168 4.726 4.550 0.014 0.000 0.343 28 Y C 1.184 177.000 175.900 -0.139 0.000 1.292 28 Y CA -0.508 57.393 58.100 -0.332 0.000 1.490 28 Y CB 0.601 38.968 38.460 -0.155 0.000 1.359 28 Y HN 0.234 nan 8.280 nan 0.000 0.599 29 A N 2.245 125.118 122.820 0.088 0.000 2.704 29 A HA -0.332 3.997 4.320 0.015 0.000 0.299 29 A C 0.584 178.189 177.584 0.034 0.000 1.507 29 A CA 0.874 52.947 52.037 0.060 0.000 0.776 29 A CB -2.118 16.945 19.000 0.104 0.000 1.027 29 A HN 0.969 nan 8.150 nan 0.000 0.475 30 N N -3.141 115.559 118.700 0.001 0.000 2.782 30 N HA -0.176 4.574 4.740 0.015 0.000 0.251 30 N C 1.472 176.969 175.510 -0.021 0.000 1.101 30 N CA 2.318 55.360 53.050 -0.014 0.000 0.764 30 N CB -1.502 36.984 38.487 -0.002 0.000 1.122 30 N HN 2.645 nan 8.380 nan 0.000 0.561 31 G N -1.131 107.649 108.800 -0.033 0.000 2.496 31 G HA2 0.306 4.275 3.960 0.015 0.000 0.243 31 G HA3 0.306 4.275 3.960 0.015 0.000 0.243 31 G C 0.135 175.024 174.900 -0.018 0.000 1.176 31 G CA 0.420 45.494 45.100 -0.043 0.000 0.940 31 G HN 1.437 nan 8.290 nan 0.000 0.573 32 G N -2.700 106.082 108.800 -0.030 0.000 2.321 32 G HA2 0.737 4.706 3.960 0.015 0.000 0.298 32 G HA3 0.737 4.706 3.960 0.015 0.000 0.298 32 G C -0.526 174.329 174.900 -0.075 0.000 1.385 32 G CA 0.815 45.879 45.100 -0.061 0.000 0.856 32 G HN 2.630 nan 8.290 nan 0.000 0.584 33 T N -2.612 111.868 114.554 -0.123 0.000 2.906 33 T HA 0.710 5.070 4.350 0.015 0.000 0.295 33 T C -1.330 173.269 174.700 -0.169 0.000 1.075 33 T CA -0.701 61.358 62.100 -0.069 0.000 1.005 33 T CB 2.126 70.991 68.868 -0.004 0.000 1.136 33 T HN 0.652 nan 8.240 nan 0.000 0.498 34 W N 0.886 122.212 121.300 0.044 0.000 2.478 34 W HA 0.594 5.262 4.660 0.014 0.000 0.318 34 W C -0.225 176.321 176.519 0.046 0.000 1.062 34 W CA -0.306 57.071 57.345 0.053 0.000 1.210 34 W CB 1.453 30.952 29.460 0.064 0.000 1.325 34 W HN 0.617 nan 8.180 nan 0.000 0.496 35 D N 1.937 122.526 120.400 0.316 0.000 2.527 35 D HA 0.200 4.849 4.640 0.015 0.000 0.233 35 D C -1.023 175.368 176.300 0.151 0.000 1.063 35 D CA -0.700 53.409 54.000 0.180 0.000 0.880 35 D CB 2.248 43.103 40.800 0.092 0.000 1.457 35 D HN 0.357 nan 8.370 nan 0.000 0.475 36 E N 0.640 120.869 120.200 0.049 0.000 2.146 36 E HA 0.444 4.803 4.350 0.015 0.000 0.282 36 E C -0.912 175.657 176.600 -0.052 0.000 0.989 36 E CA -0.623 55.736 56.400 -0.069 0.000 0.799 36 E CB 2.014 31.640 29.700 -0.124 0.000 1.088 36 E HN 0.026 nan 8.360 nan 0.000 0.397 37 V N 4.729 124.602 119.914 -0.069 0.000 2.462 37 V HA 0.225 4.354 4.120 0.015 0.000 0.288 37 V C -0.012 176.048 176.094 -0.056 0.000 1.020 37 V CA -0.824 61.452 62.300 -0.041 0.000 0.857 37 V CB 1.170 32.986 31.823 -0.011 0.000 1.013 37 V HN 0.800 nan 8.190 nan 0.000 0.431 38 R N 3.187 123.657 120.500 -0.050 0.000 3.416 38 R HA -0.226 4.123 4.340 0.015 0.000 0.263 38 R C 1.174 177.432 176.300 -0.071 0.000 1.053 38 R CA 0.714 56.785 56.100 -0.047 0.000 0.705 38 R CB -1.677 28.606 30.300 -0.028 0.000 1.124 38 R HN 1.680 nan 8.270 nan 0.000 0.444 39 G N -0.789 107.946 108.800 -0.108 0.000 2.162 39 G HA2 -0.333 3.637 3.960 0.015 0.000 0.260 39 G HA3 -0.333 3.637 3.960 0.015 0.000 0.260 39 G C -0.046 174.728 174.900 -0.210 0.000 0.976 39 G CA 0.749 45.761 45.100 -0.147 0.000 0.655 39 G HN 0.546 nan 8.290 nan 0.000 0.533 40 E N -1.073 119.006 120.200 -0.202 0.000 2.263 40 E HA 0.601 4.960 4.350 0.015 0.000 0.264 40 E C -1.012 175.444 176.600 -0.240 0.000 0.923 40 E CA -1.061 55.236 56.400 -0.171 0.000 0.802 40 E CB 1.209 30.877 29.700 -0.053 0.000 1.228 40 E HN 0.235 nan 8.360 nan 0.000 0.417 41 Y N 0.351 120.677 120.300 0.044 0.000 2.341 41 Y HA 0.299 4.858 4.550 0.015 0.000 0.340 41 Y C -0.194 175.832 175.900 0.211 0.000 0.997 41 Y CA -0.710 57.472 58.100 0.137 0.000 1.149 41 Y CB 1.094 39.594 38.460 0.066 0.000 1.171 41 Y HN 0.126 nan 8.280 nan 0.000 0.494 42 V N 5.874 126.001 119.914 0.355 0.000 2.350 42 V HA 0.243 4.372 4.120 0.015 0.000 0.285 42 V C -0.685 175.417 176.094 0.014 0.000 1.014 42 V CA -0.796 61.594 62.300 0.151 0.000 0.831 42 V CB 1.393 33.257 31.823 0.068 0.000 1.000 42 V HN 0.522 nan 8.190 nan 0.000 0.433 43 L N 5.650 126.686 121.223 -0.312 0.000 2.257 43 L HA 0.651 5.000 4.340 0.015 0.000 0.290 43 L C 0.203 176.867 176.870 -0.344 0.000 1.044 43 L CA 0.839 55.222 54.840 -0.760 0.000 0.810 43 L CB 1.356 42.708 42.059 -1.178 0.000 1.193 43 L HN 0.657 nan 8.230 nan 0.000 0.425 44 T N 6.930 121.321 114.554 -0.271 0.000 2.771 44 T HA 0.644 5.004 4.350 0.015 0.000 0.281 44 T C -0.185 174.456 174.700 -0.099 0.000 0.982 44 T CA -0.291 61.738 62.100 -0.117 0.000 0.978 44 T CB 0.931 69.759 68.868 -0.067 0.000 0.930 44 T HN 0.591 nan 8.240 nan 0.000 0.447 45 M N 1.227 120.821 119.600 -0.011 0.000 2.591 45 M HA 0.461 4.950 4.480 0.015 0.000 0.306 45 M C 1.475 177.825 176.300 0.084 0.000 1.190 45 M CA -0.915 54.404 55.300 0.031 0.000 0.889 45 M CB 2.056 34.692 32.600 0.060 0.000 1.728 45 M HN 0.721 nan 8.290 nan 0.000 0.458 46 G N 0.665 109.508 108.800 0.073 0.000 2.421 46 G HA2 0.361 4.330 3.960 0.015 0.000 0.217 46 G HA3 0.361 4.330 3.960 0.015 0.000 0.217 46 G C 0.464 175.438 174.900 0.123 0.000 1.143 46 G CA 0.782 45.925 45.100 0.071 0.000 0.784 46 G HN 0.857 nan 8.290 nan 0.000 0.541 47 G N -1.335 107.580 108.800 0.192 0.000 2.548 47 G HA2 0.422 4.391 3.960 0.015 0.000 0.301 47 G HA3 0.422 4.391 3.960 0.015 0.000 0.301 47 G C -0.922 174.150 174.900 0.288 0.000 1.349 47 G CA 0.318 45.592 45.100 0.290 0.000 0.792 47 G HN 0.397 nan 8.290 nan 0.000 0.481 48 S N -1.250 114.609 115.700 0.265 0.000 2.572 48 S HA 0.487 4.966 4.470 0.015 0.000 0.279 48 S C 1.330 175.924 174.600 -0.009 0.000 1.341 48 S CA 1.564 59.742 58.200 -0.036 0.000 1.043 48 S CB 0.538 63.586 63.200 -0.254 0.000 0.887 48 S HN 2.561 nan 8.310 nan 0.000 0.516 49 G N 1.846 110.677 108.800 0.051 0.000 2.159 49 G HA2 -0.117 3.853 3.960 0.015 0.000 0.170 49 G HA3 -0.117 3.853 3.960 0.015 0.000 0.170 49 G C 0.150 175.303 174.900 0.422 0.000 1.007 49 G CA 0.202 45.429 45.100 0.210 0.000 0.672 49 G HN 1.056 nan 8.290 nan 0.000 0.507 50 T N -0.811 113.966 114.554 0.372 0.000 2.626 50 T HA 0.904 5.263 4.350 0.015 0.000 0.279 50 T C -0.181 174.766 174.700 0.413 0.000 0.983 50 T CA 1.201 63.564 62.100 0.438 0.000 1.059 50 T CB 1.740 70.772 68.868 0.273 0.000 1.396 50 T HN 1.764 nan 8.240 nan 0.000 0.519 51 S N -1.293 114.619 115.700 0.353 0.000 2.656 51 S HA 0.761 5.240 4.470 0.015 0.000 0.265 51 S C -0.668 174.047 174.600 0.192 0.000 1.132 51 S CA -0.338 57.989 58.200 0.210 0.000 0.819 51 S CB 0.984 64.345 63.200 0.268 0.000 1.119 51 S HN 1.360 nan 8.310 nan 0.000 0.476 52 G N -0.188 108.709 108.800 0.163 0.000 2.696 52 G HA2 0.654 4.623 3.960 0.015 0.000 0.295 52 G HA3 0.654 4.623 3.960 0.015 0.000 0.295 52 G C -1.468 173.772 174.900 0.566 0.000 1.398 52 G CA -0.630 44.695 45.100 0.375 0.000 0.920 52 G HN 0.881 nan 8.290 nan 0.000 0.492 53 S N -0.446 115.588 115.700 0.557 0.000 2.513 53 S HA 0.706 5.185 4.470 0.015 0.000 0.299 53 S C -0.591 174.043 174.600 0.057 0.000 1.087 53 S CA -0.508 57.877 58.200 0.310 0.000 1.012 53 S CB 1.463 64.778 63.200 0.190 0.000 1.044 53 S HN 0.501 nan 8.310 nan 0.000 0.485 54 L N 2.390 123.579 121.223 -0.055 0.000 2.341 54 L HA 0.625 4.974 4.340 0.015 0.000 0.278 54 L C 0.014 176.714 176.870 -0.282 0.000 1.005 54 L CA -0.669 53.954 54.840 -0.362 0.000 0.818 54 L CB 1.697 43.497 42.059 -0.433 0.000 1.259 54 L HN 0.473 nan 8.230 nan 0.000 0.418 55 R N 1.966 122.185 120.500 -0.469 0.000 2.514 55 R HA 0.677 5.026 4.340 0.015 0.000 0.301 55 R C -1.665 174.195 176.300 -0.734 0.000 0.962 55 R CA -0.409 55.417 56.100 -0.456 0.000 0.882 55 R CB 1.217 31.335 30.300 -0.304 0.000 1.143 55 R HN 0.348 nan 8.270 nan 0.000 0.452 56 F N 2.587 122.103 119.950 -0.722 0.000 2.551 56 F HA 0.490 5.026 4.527 0.016 0.000 0.316 56 F C -0.530 175.153 175.800 -0.196 0.000 1.089 56 F CA -0.783 56.926 58.000 -0.485 0.000 0.915 56 F CB 2.295 40.929 39.000 -0.609 0.000 1.186 56 F HN 0.079 nan 8.300 nan 0.000 0.456 57 V N 1.672 121.624 119.914 0.064 0.000 2.588 57 V HA 0.448 4.578 4.120 0.015 0.000 0.304 57 V C -0.662 175.332 176.094 -0.167 0.000 1.042 57 V CA -0.751 61.542 62.300 -0.012 0.000 0.877 57 V CB 2.036 33.820 31.823 -0.065 0.000 0.996 57 V HN 0.727 nan 8.190 nan 0.000 0.425 58 S N 2.280 117.705 115.700 -0.457 0.000 2.505 58 S HA 0.222 4.701 4.470 0.015 0.000 0.280 58 S C 1.188 175.639 174.600 -0.247 0.000 1.197 58 S CA -0.045 57.815 58.200 -0.566 0.000 1.138 58 S CB 0.674 63.124 63.200 -1.250 0.000 1.010 58 S HN 0.927 nan 8.310 nan 0.000 0.480 59 S N 2.973 118.603 115.700 -0.116 0.000 2.489 59 S HA -0.044 4.435 4.470 0.015 0.000 0.228 59 S C 1.112 175.689 174.600 -0.039 0.000 0.995 59 S CA 0.483 58.649 58.200 -0.058 0.000 0.934 59 S CB -0.269 62.914 63.200 -0.027 0.000 0.771 59 S HN 0.654 nan 8.310 nan 0.000 0.522 60 D N 2.485 122.863 120.400 -0.037 0.000 2.144 60 D HA -0.058 4.591 4.640 0.015 0.000 0.199 60 D C 1.855 178.144 176.300 -0.019 0.000 0.984 60 D CA 1.944 55.935 54.000 -0.014 0.000 0.834 60 D CB -0.243 40.562 40.800 0.008 0.000 0.955 60 D HN 0.723 nan 8.370 nan 0.000 0.465 61 T N -3.641 110.887 114.554 -0.044 0.000 3.091 61 T HA 0.163 4.522 4.350 0.015 0.000 0.277 61 T C 0.175 174.869 174.700 -0.010 0.000 0.996 61 T CA -0.000 62.089 62.100 -0.018 0.000 0.897 61 T CB 0.484 69.348 68.868 -0.007 0.000 1.109 61 T HN -0.150 nan 8.240 nan 0.000 0.534 62 D N 1.437 121.820 120.400 -0.028 0.000 2.689 62 D HA -0.148 4.501 4.640 0.015 0.000 0.237 62 D C -0.483 175.832 176.300 0.024 0.000 1.148 62 D CA 0.852 54.847 54.000 -0.008 0.000 0.656 62 D CB -1.128 39.677 40.800 0.009 0.000 1.050 62 D HN 0.764 nan 8.370 nan 0.000 0.426 63 E N -0.322 119.881 120.200 0.003 0.000 2.227 63 E HA 0.727 5.086 4.350 0.015 0.000 0.268 63 E C -0.259 176.445 176.600 0.173 0.000 0.907 63 E CA -0.709 55.778 56.400 0.145 0.000 0.786 63 E CB 1.806 31.690 29.700 0.307 0.000 1.191 63 E HN 0.250 nan 8.360 nan 0.000 0.411 64 S N 1.119 116.994 115.700 0.293 0.000 2.596 64 S HA 0.793 5.272 4.470 0.015 0.000 0.270 64 S C -1.137 173.593 174.600 0.218 0.000 1.155 64 S CA -1.031 57.325 58.200 0.259 0.000 0.827 64 S CB 1.048 64.290 63.200 0.070 0.000 1.130 64 S HN 0.544 nan 8.310 nan 0.000 0.467 65 F N -1.404 118.513 119.950 -0.055 0.000 2.713 65 F HA 0.855 5.392 4.527 0.016 0.000 0.311 65 F C -2.138 173.605 175.800 -0.095 0.000 1.141 65 F CA -1.220 56.642 58.000 -0.228 0.000 0.939 65 F CB 0.962 39.536 39.000 -0.710 0.000 1.325 65 F HN 0.503 nan 8.300 nan 0.000 0.453 66 V N 2.021 121.972 119.914 0.062 0.000 2.540 66 V HA 0.847 4.976 4.120 0.015 0.000 0.302 66 V C -0.346 175.866 176.094 0.196 0.000 1.035 66 V CA -0.551 61.767 62.300 0.030 0.000 0.873 66 V CB 1.280 33.123 31.823 0.033 0.000 0.992 66 V HN 1.180 nan 8.190 nan 0.000 0.428 67 A N 3.301 126.231 122.820 0.183 0.000 2.303 67 A HA 0.835 5.165 4.320 0.015 0.000 0.320 67 A C -0.062 177.442 177.584 -0.133 0.000 1.192 67 A CA -0.423 51.641 52.037 0.044 0.000 0.821 67 A CB 1.079 20.198 19.000 0.198 0.000 1.188 67 A HN 0.722 nan 8.150 nan 0.000 0.492 68 T N 2.161 116.449 114.554 -0.442 0.000 2.856 68 T HA 0.708 5.067 4.350 0.015 0.000 0.283 68 T C -1.098 173.011 174.700 -0.985 0.000 1.008 68 T CA 0.066 61.891 62.100 -0.459 0.000 0.997 68 T CB 0.500 69.113 68.868 -0.425 0.000 0.992 68 T HN 0.364 nan 8.240 nan 0.000 0.454 69 F N 0.764 120.436 119.950 -0.464 0.000 2.556 69 F HA 0.805 5.340 4.527 0.014 0.000 0.314 69 F C 0.668 176.044 175.800 -0.708 0.000 1.106 69 F CA -0.598 57.080 58.000 -0.535 0.000 0.911 69 F CB 2.445 41.361 39.000 -0.140 0.000 1.190 69 F HN 0.861 nan 8.300 nan 0.000 0.448 70 G N 0.412 108.727 108.800 -0.808 0.000 2.554 70 G HA2 0.586 4.555 3.960 0.015 0.000 0.306 70 G HA3 0.586 4.555 3.960 0.015 0.000 0.306 70 G C -2.422 172.297 174.900 -0.302 0.000 1.320 70 G CA -0.741 44.057 45.100 -0.503 0.000 0.800 70 G HN 0.479 nan 8.290 nan 0.000 0.481 71 V N 1.070 120.993 119.914 0.015 0.000 2.483 71 V HA 0.540 4.669 4.120 0.015 0.000 0.297 71 V C -0.903 175.321 176.094 0.216 0.000 1.027 71 V CA -0.701 61.589 62.300 -0.016 0.000 0.855 71 V CB 1.510 32.997 31.823 -0.559 0.000 0.995 71 V HN 0.871 nan 8.190 nan 0.000 0.424 72 H N 5.744 124.896 119.070 0.137 0.000 2.589 72 H HA 0.326 4.889 4.556 0.012 0.000 0.335 72 H C 0.010 175.265 175.328 -0.121 0.000 1.019 72 H CA -0.470 55.576 56.048 -0.002 0.000 1.213 72 H CB 1.189 30.890 29.762 -0.102 0.000 1.472 72 H HN 0.770 nan 8.280 nan 0.000 0.508 73 N N 4.787 123.067 118.700 -0.700 0.000 2.705 73 N HA -0.266 4.483 4.740 0.015 0.000 0.255 73 N C -0.470 174.829 175.510 -0.352 0.000 1.008 73 N CA 1.550 54.193 53.050 -0.679 0.000 0.742 73 N CB -1.988 36.217 38.487 -0.469 0.000 0.906 73 N HN 0.808 nan 8.380 nan 0.000 0.541 74 Y N -4.239 116.035 120.300 -0.044 0.000 4.604 74 Y HA -0.360 4.197 4.550 0.011 0.000 0.230 74 Y C 0.481 176.389 175.900 0.013 0.000 1.066 74 Y CA 1.145 59.259 58.100 0.024 0.000 1.990 74 Y CB -1.903 36.607 38.460 0.083 0.000 1.619 74 Y HN 0.281 nan 8.280 nan 0.000 0.649 75 K N 1.220 121.646 120.400 0.043 0.000 2.378 75 K HA 0.479 4.808 4.320 0.015 0.000 0.252 75 K C 0.004 176.609 176.600 0.009 0.000 0.931 75 K CA -1.275 55.035 56.287 0.038 0.000 0.794 75 K CB 1.457 33.995 32.500 0.064 0.000 1.181 75 K HN 0.109 nan 8.250 nan 0.000 0.425 76 R N 3.185 123.632 120.500 -0.088 0.000 2.734 76 R HA 0.197 4.546 4.340 0.015 0.000 0.266 76 R C -0.731 175.567 176.300 -0.003 0.000 1.044 76 R CA 0.040 56.033 56.100 -0.178 0.000 1.128 76 R CB 0.336 30.294 30.300 -0.570 0.000 1.010 76 R HN 0.783 nan 8.270 nan 0.000 0.461 77 W N 1.286 122.535 121.300 -0.085 0.000 3.047 77 W HA 0.593 5.260 4.660 0.011 0.000 0.341 77 W C -1.554 175.012 176.519 0.078 0.000 1.225 77 W CA -1.231 56.093 57.345 -0.035 0.000 1.150 77 W CB 0.635 30.034 29.460 -0.101 0.000 1.470 77 W HN 0.909 nan 8.180 nan 0.000 0.578 78 C N 0.566 119.976 119.300 0.183 0.000 3.285 78 C HA 0.796 5.265 4.460 0.015 0.000 0.325 78 C C -1.434 173.513 174.990 -0.071 0.000 1.304 78 C CA -0.414 58.496 59.018 -0.181 0.000 1.319 78 C CB 1.577 29.279 27.740 -0.064 0.000 1.640 78 C HN 0.822 nan 8.230 nan 0.000 0.477 79 D N -0.412 119.831 120.400 -0.261 0.000 2.623 79 D HA 0.733 5.383 4.640 0.015 0.000 0.241 79 D C -1.618 174.634 176.300 -0.080 0.000 1.241 79 D CA -0.326 53.553 54.000 -0.202 0.000 0.788 79 D CB 1.722 42.514 40.800 -0.013 0.000 1.413 79 D HN 0.767 nan 8.370 nan 0.000 0.429 80 I N 1.534 122.162 120.570 0.097 0.000 2.498 80 I HA 0.483 4.662 4.170 0.015 0.000 0.290 80 I C -0.742 175.478 176.117 0.172 0.000 1.032 80 I CA -0.974 60.416 61.300 0.150 0.000 1.073 80 I CB 2.131 40.206 38.000 0.125 0.000 1.251 80 I HN 0.104 nan 8.210 nan 0.000 0.426 81 V N 4.549 124.544 119.914 0.136 0.000 2.448 81 V HA 0.594 4.724 4.120 0.015 0.000 0.295 81 V C 0.008 176.145 176.094 0.073 0.000 1.025 81 V CA -0.341 62.017 62.300 0.096 0.000 0.859 81 V CB 1.624 33.485 31.823 0.064 0.000 0.988 81 V HN 0.847 nan 8.190 nan 0.000 0.431 82 T N 2.239 116.827 114.554 0.057 0.000 2.676 82 T HA 0.419 4.779 4.350 0.015 0.000 0.269 82 T C -0.048 174.693 174.700 0.069 0.000 0.952 82 T CA -0.385 61.746 62.100 0.051 0.000 1.040 82 T CB 0.937 69.815 68.868 0.017 0.000 1.352 82 T HN 0.779 nan 8.240 nan 0.000 0.554 83 N N 0.931 119.686 118.700 0.092 0.000 2.725 83 N HA -0.125 4.624 4.740 0.015 0.000 0.251 83 N C -0.778 174.761 175.510 0.049 0.000 1.031 83 N CA 0.451 53.546 53.050 0.076 0.000 0.720 83 N CB -1.842 36.686 38.487 0.068 0.000 0.930 83 N HN 0.547 nan 8.380 nan 0.000 0.543 84 L N 0.337 121.588 121.223 0.046 0.000 2.349 84 L HA 0.245 4.594 4.340 0.015 0.000 0.275 84 L C 1.684 178.564 176.870 0.017 0.000 1.115 84 L CA -0.495 54.359 54.840 0.024 0.000 0.820 84 L CB 0.732 42.801 42.059 0.016 0.000 1.135 84 L HN 0.244 nan 8.230 nan 0.000 0.445 85 T N -1.119 113.439 114.554 0.007 0.000 2.766 85 T HA 0.051 4.410 4.350 0.015 0.000 0.295 85 T C 0.881 175.580 174.700 -0.001 0.000 1.024 85 T CA -0.322 61.780 62.100 0.003 0.000 1.018 85 T CB 0.492 69.359 68.868 -0.001 0.000 1.002 85 T HN 0.608 nan 8.240 nan 0.000 0.532 86 N N 0.065 118.763 118.700 -0.003 0.000 2.381 86 N HA -0.034 4.715 4.740 0.015 0.000 0.182 86 N C 1.317 176.821 175.510 -0.010 0.000 1.025 86 N CA 0.578 53.623 53.050 -0.007 0.000 0.888 86 N CB -0.043 38.440 38.487 -0.006 0.000 0.965 86 N HN 0.661 nan 8.380 nan 0.000 0.438 87 E N 0.387 120.582 120.200 -0.008 0.000 2.481 87 E HA 0.028 4.387 4.350 0.015 0.000 0.195 87 E C -0.059 176.534 176.600 -0.011 0.000 1.047 87 E CA 0.361 56.755 56.400 -0.009 0.000 0.867 87 E CB 0.239 29.934 29.700 -0.008 0.000 0.858 87 E HN 0.328 nan 8.360 nan 0.000 0.513 88 Q N 1.295 121.087 119.800 -0.013 0.000 3.091 88 Q HA 0.127 4.476 4.340 0.015 0.000 0.301 88 Q C -0.347 175.641 176.000 -0.019 0.000 1.337 88 Q CA -0.274 55.520 55.803 -0.017 0.000 1.083 88 Q CB 0.329 29.057 28.738 -0.017 0.000 1.477 88 Q HN 0.204 nan 8.270 nan 0.000 0.537 89 T N -3.264 111.279 114.554 -0.017 0.000 2.754 89 T HA 0.329 4.688 4.350 0.015 0.000 0.286 89 T C 1.392 176.083 174.700 -0.014 0.000 0.997 89 T CA -0.107 61.978 62.100 -0.025 0.000 0.982 89 T CB 1.203 70.058 68.868 -0.021 0.000 1.027 89 T HN 0.336 nan 8.240 nan 0.000 0.529 90 A N 0.372 123.178 122.820 -0.024 0.000 1.972 90 A HA 0.037 4.366 4.320 0.015 0.000 0.219 90 A C 2.239 179.856 177.584 0.055 0.000 1.169 90 A CA 1.472 53.513 52.037 0.007 0.000 0.635 90 A CB -1.105 17.876 19.000 -0.032 0.000 0.810 90 A HN 0.942 nan 8.150 nan 0.000 0.446 91 L N -0.204 121.046 121.223 0.045 0.000 2.013 91 L HA -0.181 4.168 4.340 0.015 0.000 0.212 91 L C 2.313 179.229 176.870 0.076 0.000 1.073 91 L CA 2.010 56.897 54.840 0.077 0.000 0.753 91 L CB -0.300 41.793 42.059 0.058 0.000 0.890 91 L HN 0.204 nan 8.230 nan 0.000 0.432 92 V N 0.288 120.225 119.914 0.039 0.000 2.270 92 V HA -0.291 3.838 4.120 0.015 0.000 0.245 92 V C 2.524 178.615 176.094 -0.005 0.000 1.043 92 V CA 1.775 64.084 62.300 0.016 0.000 1.014 92 V CB -0.509 31.312 31.823 -0.004 0.000 0.645 92 V HN 0.375 nan 8.190 nan 0.000 0.447 93 I N 0.490 121.062 120.570 0.003 0.000 2.179 93 I HA -0.262 3.917 4.170 0.015 0.000 0.242 93 I C 2.336 178.484 176.117 0.051 0.000 1.088 93 I CA 1.804 63.094 61.300 -0.017 0.000 1.357 93 I CB -1.735 36.286 38.000 0.034 0.000 1.051 93 I HN 0.491 nan 8.210 nan 0.000 0.409 94 N N 0.458 119.254 118.700 0.161 0.000 2.094 94 N HA -0.295 4.454 4.740 0.015 0.000 0.191 94 N C 1.959 177.527 175.510 0.096 0.000 1.023 94 N CA 1.366 54.573 53.050 0.262 0.000 0.857 94 N CB 0.023 38.662 38.487 0.252 0.000 1.013 94 N HN 0.420 nan 8.380 nan 0.000 0.426 95 Q N 0.599 120.366 119.800 -0.055 0.000 2.172 95 Q HA -0.123 4.226 4.340 0.015 0.000 0.200 95 Q C 1.325 177.142 176.000 -0.304 0.000 0.964 95 Q CA 1.068 56.676 55.803 -0.324 0.000 0.855 95 Q CB 0.152 28.866 28.738 -0.039 0.000 0.918 95 Q HN 0.433 nan 8.270 nan 0.000 0.444 96 E N -0.519 119.535 120.200 -0.244 0.000 2.265 96 E HA -0.194 4.165 4.350 0.015 0.000 0.196 96 E C 0.913 177.224 176.600 -0.482 0.000 0.996 96 E CA 0.741 56.942 56.400 -0.331 0.000 0.832 96 E CB -0.031 29.454 29.700 -0.359 0.000 0.756 96 E HN 0.531 nan 8.360 nan 0.000 0.491 97 Y N -1.083 118.963 120.300 -0.423 0.000 2.632 97 Y HA -0.104 4.454 4.550 0.015 0.000 0.301 97 Y C 0.152 175.348 175.900 -1.173 0.000 1.172 97 Y CA 0.460 58.108 58.100 -0.753 0.000 1.328 97 Y CB 0.168 38.174 38.460 -0.755 0.000 1.016 97 Y HN 0.068 nan 8.280 nan 0.000 0.529 98 Y N -1.140 118.965 120.300 -0.326 0.000 2.555 98 Y HA 0.528 5.087 4.550 0.016 0.000 0.317 98 Y C 0.923 176.757 175.900 -0.109 0.000 0.928 98 Y CA -0.253 57.713 58.100 -0.223 0.000 1.116 98 Y CB 1.138 39.370 38.460 -0.380 0.000 1.169 98 Y HN 0.019 nan 8.280 nan 0.000 0.627 99 G N -1.072 107.687 108.800 -0.068 0.000 3.847 99 G HA2 -0.060 3.909 3.960 0.015 0.000 0.189 99 G HA3 -0.060 3.909 3.960 0.015 0.000 0.189 99 G C -0.726 174.118 174.900 -0.092 0.000 0.907 99 G CA -0.405 44.673 45.100 -0.037 0.000 0.893 99 G HN -0.021 nan 8.290 nan 0.000 0.379 100 V N 3.439 123.255 119.914 -0.162 0.000 2.408 100 V HA 0.268 4.397 4.120 0.015 0.000 0.267 100 V C -0.748 175.233 176.094 -0.188 0.000 1.047 100 V CA -0.763 61.434 62.300 -0.172 0.000 0.937 100 V CB 1.462 33.157 31.823 -0.213 0.000 0.999 100 V HN 0.078 nan 8.190 nan 0.000 0.472 101 P HA -0.214 nan 4.420 nan 0.000 0.216 101 P C 1.597 178.805 177.300 -0.154 0.000 1.157 101 P CA 1.663 64.685 63.100 -0.131 0.000 0.880 101 P CB 0.077 31.722 31.700 -0.092 0.000 0.791 102 I N -3.316 117.163 120.570 -0.152 0.000 2.439 102 I HA -0.119 4.060 4.170 0.015 0.000 0.251 102 I C 2.304 178.303 176.117 -0.197 0.000 1.139 102 I CA 1.368 62.578 61.300 -0.149 0.000 1.438 102 I CB -0.759 37.171 38.000 -0.117 0.000 1.085 102 I HN -0.230 nan 8.210 nan 0.000 0.427 103 R N 1.381 121.713 120.500 -0.280 0.000 2.066 103 R HA -0.115 4.235 4.340 0.015 0.000 0.232 103 R C 1.870 177.996 176.300 -0.290 0.000 1.131 103 R CA 1.748 57.610 56.100 -0.397 0.000 0.955 103 R CB -0.808 29.017 30.300 -0.793 0.000 0.851 103 R HN 0.423 nan 8.270 nan 0.000 0.432 104 D N 0.925 121.128 120.400 -0.328 0.000 2.116 104 D HA -0.204 4.445 4.640 0.015 0.000 0.193 104 D C 1.935 178.008 176.300 -0.378 0.000 0.998 104 D CA 1.361 55.141 54.000 -0.368 0.000 0.836 104 D CB -0.230 40.412 40.800 -0.264 0.000 0.951 104 D HN 0.088 nan 8.370 nan 0.000 0.449 105 Q N 0.663 120.301 119.800 -0.270 0.000 2.061 105 Q HA -0.072 4.277 4.340 0.015 0.000 0.204 105 Q C 1.950 177.791 176.000 -0.264 0.000 0.984 105 Q CA 2.044 57.708 55.803 -0.232 0.000 0.846 105 Q CB -0.625 28.021 28.738 -0.154 0.000 0.902 105 Q HN 0.221 nan 8.270 nan 0.000 0.421 106 A N 0.639 123.309 122.820 -0.249 0.000 1.908 106 A HA -0.250 4.079 4.320 0.015 0.000 0.218 106 A C 2.163 179.510 177.584 -0.395 0.000 1.181 106 A CA 1.907 53.797 52.037 -0.246 0.000 0.627 106 A CB -0.740 18.171 19.000 -0.148 0.000 0.818 106 A HN 0.473 nan 8.150 nan 0.000 0.445 107 R N -0.050 119.994 120.500 -0.760 0.000 2.073 107 R HA -0.170 4.180 4.340 0.015 0.000 0.234 107 R C 1.868 177.556 176.300 -1.020 0.000 1.134 107 R CA 1.905 57.077 56.100 -1.547 0.000 0.952 107 R CB -0.382 28.697 30.300 -2.035 0.000 0.850 107 R HN 0.599 nan 8.270 nan 0.000 0.433 108 E N 0.103 119.836 120.200 -0.778 0.000 2.265 108 E HA -0.132 4.227 4.350 0.015 0.000 0.196 108 E C 1.446 177.900 176.600 -0.242 0.000 0.996 108 E CA 0.880 56.947 56.400 -0.555 0.000 0.832 108 E CB 0.012 29.485 29.700 -0.378 0.000 0.756 108 E HN 0.407 nan 8.360 nan 0.000 0.491 109 N N 0.857 119.432 118.700 -0.207 0.000 2.381 109 N HA -0.110 4.639 4.740 0.015 0.000 0.182 109 N C -0.217 175.287 175.510 -0.011 0.000 1.025 109 N CA 0.551 53.553 53.050 -0.081 0.000 0.888 109 N CB 0.100 38.547 38.487 -0.067 0.000 0.965 109 N HN 0.163 nan 8.380 nan 0.000 0.438 110 Q N -0.216 119.588 119.800 0.006 0.000 2.451 110 Q HA -0.178 4.171 4.340 0.015 0.000 0.305 110 Q C -0.809 175.253 176.000 0.103 0.000 1.345 110 Q CA 0.246 56.115 55.803 0.110 0.000 0.854 110 Q CB -2.002 26.795 28.738 0.097 0.000 1.162 110 Q HN 0.426 nan 8.270 nan 0.000 0.440 111 L N 0.101 121.402 121.223 0.130 0.000 2.426 111 L HA 0.098 4.447 4.340 0.015 0.000 0.271 111 L C 1.932 178.900 176.870 0.164 0.000 1.169 111 L CA 0.652 55.574 54.840 0.136 0.000 0.836 111 L CB 0.499 42.654 42.059 0.160 0.000 1.112 111 L HN 0.369 nan 8.230 nan 0.000 0.465 112 T N -2.955 111.690 114.554 0.151 0.000 3.081 112 T HA 0.055 4.414 4.350 0.015 0.000 0.255 112 T C 0.555 175.457 174.700 0.336 0.000 1.113 112 T CA 0.323 62.547 62.100 0.208 0.000 1.082 112 T CB 0.024 68.965 68.868 0.122 0.000 0.939 112 T HN 0.629 nan 8.240 nan 0.000 0.506 113 S N -0.394 115.457 115.700 0.251 0.000 2.537 113 S HA 0.640 5.119 4.470 0.015 0.000 0.271 113 S C -1.800 172.945 174.600 0.241 0.000 1.148 113 S CA -1.018 57.310 58.200 0.214 0.000 0.868 113 S CB 2.003 65.282 63.200 0.131 0.000 1.115 113 S HN 0.355 nan 8.310 nan 0.000 0.461 114 Y N 2.197 122.524 120.300 0.045 0.000 2.513 114 Y HA 0.652 5.208 4.550 0.011 0.000 0.340 114 Y C -1.532 174.362 175.900 -0.010 0.000 1.055 114 Y CA -0.504 57.608 58.100 0.020 0.000 1.020 114 Y CB 1.797 40.271 38.460 0.023 0.000 1.301 114 Y HN 1.165 nan 8.280 nan 0.000 0.453 115 N N 3.193 121.418 118.700 -0.793 0.000 2.277 115 N HA 0.711 5.460 4.740 0.015 0.000 0.286 115 N C -2.425 172.634 175.510 -0.750 0.000 1.140 115 N CA -0.796 51.902 53.050 -0.586 0.000 0.799 115 N CB 2.629 40.937 38.487 -0.299 0.000 1.596 115 N HN 0.561 nan 8.380 nan 0.000 0.473 116 V N -0.336 119.352 119.914 -0.377 0.000 3.048 116 V HA 0.874 5.003 4.120 0.015 0.000 0.303 116 V C -1.306 174.767 176.094 -0.034 0.000 1.214 116 V CA -0.583 61.601 62.300 -0.193 0.000 0.984 116 V CB 1.784 33.574 31.823 -0.055 0.000 1.054 116 V HN 1.204 nan 8.190 nan 0.000 0.430 117 A N 4.137 126.948 122.820 -0.015 0.000 2.324 117 A HA 0.832 5.161 4.320 0.015 0.000 0.330 117 A C -0.122 177.522 177.584 0.099 0.000 1.165 117 A CA -0.496 51.547 52.037 0.011 0.000 0.813 117 A CB 0.903 19.877 19.000 -0.043 0.000 1.197 117 A HN 1.185 nan 8.150 nan 0.000 0.484 118 N N 1.199 120.004 118.700 0.174 0.000 2.366 118 N HA 0.396 5.145 4.740 0.015 0.000 0.277 118 N C 1.058 176.638 175.510 0.116 0.000 1.275 118 N CA 0.117 53.288 53.050 0.202 0.000 0.964 118 N CB 0.176 38.882 38.487 0.364 0.000 1.167 118 N HN 0.552 nan 8.380 nan 0.000 0.568 119 A N -0.509 122.379 122.820 0.112 0.000 2.024 119 A HA -0.150 4.179 4.320 0.015 0.000 0.220 119 A C 1.670 179.292 177.584 0.063 0.000 1.164 119 A CA 1.430 53.512 52.037 0.075 0.000 0.643 119 A CB -0.644 18.399 19.000 0.072 0.000 0.806 119 A HN 0.734 nan 8.150 nan 0.000 0.451 120 K N -1.766 118.681 120.400 0.080 0.000 2.387 120 K HA 0.285 4.614 4.320 0.015 0.000 0.198 120 K C 0.971 177.588 176.600 0.029 0.000 1.022 120 K CA 0.468 56.789 56.287 0.058 0.000 1.128 120 K CB 0.124 32.670 32.500 0.078 0.000 0.853 120 K HN 0.613 nan 8.250 nan 0.000 0.523 121 G N 1.900 110.711 108.800 0.018 0.000 2.157 121 G HA2 -0.321 3.648 3.960 0.015 0.000 0.248 121 G HA3 -0.321 3.648 3.960 0.015 0.000 0.248 121 G C -0.036 174.818 174.900 -0.076 0.000 0.979 121 G CA -0.081 45.006 45.100 -0.022 0.000 0.650 121 G HN 0.329 nan 8.290 nan 0.000 0.529 122 R N 0.403 120.844 120.500 -0.098 0.000 2.389 122 R HA 0.497 4.847 4.340 0.015 0.000 0.295 122 R C 0.535 176.545 176.300 -0.483 0.000 1.075 122 R CA -0.491 55.438 56.100 -0.286 0.000 1.005 122 R CB 0.320 30.439 30.300 -0.302 0.000 0.987 122 R HN 0.309 nan 8.270 nan 0.000 0.452 123 R N 3.499 123.677 120.500 -0.536 0.000 2.349 123 R HA 0.279 4.628 4.340 0.015 0.000 0.299 123 R C -1.228 174.596 176.300 -0.794 0.000 1.027 123 R CA -0.143 55.663 56.100 -0.490 0.000 0.958 123 R CB 0.657 30.780 30.300 -0.294 0.000 1.047 123 R HN 0.391 nan 8.270 nan 0.000 0.468 124 F N 2.057 121.815 119.950 -0.321 0.000 2.508 124 F HA 0.708 5.244 4.527 0.014 0.000 0.325 124 F C 0.093 175.683 175.800 -0.349 0.000 1.090 124 F CA -0.760 56.968 58.000 -0.455 0.000 0.945 124 F CB 2.385 40.960 39.000 -0.708 0.000 1.156 124 F HN 0.531 nan 8.300 nan 0.000 0.463 125 A N 3.177 125.916 122.820 -0.135 0.000 2.486 125 A HA 0.865 5.194 4.320 0.015 0.000 0.300 125 A C -1.358 176.195 177.584 -0.051 0.000 1.048 125 A CA -0.584 51.389 52.037 -0.106 0.000 0.696 125 A CB 1.212 20.143 19.000 -0.115 0.000 1.278 125 A HN 0.725 nan 8.150 nan 0.000 0.405 126 I N 1.216 121.784 120.570 -0.003 0.000 2.406 126 I HA 0.409 4.588 4.170 0.015 0.000 0.290 126 I C -0.533 175.607 176.117 0.039 0.000 0.999 126 I CA -0.128 61.188 61.300 0.027 0.000 1.124 126 I CB 2.044 40.042 38.000 -0.003 0.000 1.289 126 I HN 0.716 nan 8.210 nan 0.000 0.441 127 E N 5.647 125.858 120.200 0.019 0.000 2.255 127 E HA 0.311 4.670 4.350 0.015 0.000 0.256 127 E C -1.558 175.072 176.600 0.050 0.000 0.887 127 E CA -0.684 55.750 56.400 0.057 0.000 0.782 127 E CB 1.772 31.492 29.700 0.032 0.000 1.214 127 E HN 0.362 nan 8.360 nan 0.000 0.417 128 Y N 1.546 121.914 120.300 0.113 0.000 2.465 128 Y HA -0.040 4.520 4.550 0.017 0.000 0.331 128 Y C 1.954 177.903 175.900 0.081 0.000 1.102 128 Y CA 0.589 58.754 58.100 0.109 0.000 1.358 128 Y CB 0.871 39.396 38.460 0.108 0.000 1.213 128 Y HN 0.578 nan 8.280 nan 0.000 0.525 129 T N -1.632 113.049 114.554 0.212 0.000 3.037 129 T HA 0.155 4.514 4.350 0.015 0.000 0.252 129 T C 0.158 174.944 174.700 0.144 0.000 1.073 129 T CA 0.098 62.284 62.100 0.143 0.000 1.091 129 T CB -0.030 68.898 68.868 0.101 0.000 0.935 129 T HN 0.215 nan 8.240 nan 0.000 0.488 130 V N 3.202 123.227 119.914 0.185 0.000 2.376 130 V HA 0.422 4.551 4.120 0.015 0.000 0.287 130 V C 1.147 177.338 176.094 0.161 0.000 1.015 130 V CA -0.283 62.106 62.300 0.149 0.000 0.834 130 V CB 1.251 33.150 31.823 0.127 0.000 1.001 130 V HN 0.592 nan 8.190 nan 0.000 0.428 131 T N 0.310 114.920 114.554 0.094 0.000 3.040 131 T HA 0.298 4.657 4.350 0.015 0.000 0.250 131 T C 0.328 175.027 174.700 -0.001 0.000 1.058 131 T CA 0.066 62.173 62.100 0.012 0.000 0.988 131 T CB 0.495 69.378 68.868 0.026 0.000 0.993 131 T HN 0.470 nan 8.240 nan 0.000 0.519 132 E N -0.295 119.932 120.200 0.045 0.000 2.367 132 E HA 0.633 4.992 4.350 0.015 0.000 0.273 132 E C 0.195 176.843 176.600 0.080 0.000 0.903 132 E CA 0.511 56.946 56.400 0.059 0.000 0.764 132 E CB 1.764 31.493 29.700 0.049 0.000 1.252 132 E HN 0.495 nan 8.360 nan 0.000 0.446 133 G N 2.245 111.104 108.800 0.098 0.000 2.627 133 G HA2 -0.208 3.761 3.960 0.015 0.000 0.214 133 G HA3 -0.208 3.761 3.960 0.015 0.000 0.214 133 G C -0.042 174.926 174.900 0.114 0.000 1.331 133 G CA -0.073 45.075 45.100 0.080 0.000 0.891 133 G HN 0.536 nan 8.290 nan 0.000 0.539 134 D N 0.617 121.020 120.400 0.005 0.000 2.249 134 D HA 0.066 4.715 4.640 0.015 0.000 0.205 134 D C 0.874 177.206 176.300 0.053 0.000 0.962 134 D CA 0.813 54.750 54.000 -0.106 0.000 0.860 134 D CB 0.013 40.683 40.800 -0.216 0.000 0.955 134 D HN 0.314 nan 8.370 nan 0.000 0.505 135 N N 1.154 119.893 118.700 0.064 0.000 2.707 135 N HA 0.225 4.974 4.740 0.015 0.000 0.235 135 N C -0.530 175.048 175.510 0.112 0.000 1.028 135 N CA -0.132 52.965 53.050 0.079 0.000 0.906 135 N CB 1.600 40.112 38.487 0.042 0.000 1.131 135 N HN 0.064 nan 8.380 nan 0.000 0.509 136 L N 1.176 122.494 121.223 0.157 0.000 2.379 136 L HA 0.451 4.800 4.340 0.015 0.000 0.269 136 L C 0.657 177.652 176.870 0.208 0.000 1.084 136 L CA -0.358 54.605 54.840 0.205 0.000 0.802 136 L CB 0.978 43.186 42.059 0.249 0.000 1.175 136 L HN 0.076 nan 8.230 nan 0.000 0.448 137 K N 1.778 122.326 120.400 0.247 0.000 2.378 137 K HA 0.851 5.180 4.320 0.015 0.000 0.252 137 K C -1.232 175.456 176.600 0.148 0.000 0.931 137 K CA -0.721 55.661 56.287 0.159 0.000 0.794 137 K CB 2.500 35.071 32.500 0.118 0.000 1.181 137 K HN 0.673 nan 8.250 nan 0.000 0.425 138 A N 2.579 125.384 122.820 -0.024 0.000 2.515 138 A HA 0.492 4.821 4.320 0.015 0.000 0.298 138 A C -1.266 176.306 177.584 -0.020 0.000 1.059 138 A CA -0.941 51.001 52.037 -0.158 0.000 0.698 138 A CB 1.023 19.673 19.000 -0.584 0.000 1.289 138 A HN 0.859 nan 8.150 nan 0.000 0.404 139 N N 0.166 118.891 118.700 0.042 0.000 2.456 139 N HA 0.497 5.246 4.740 0.015 0.000 0.288 139 N C -1.096 174.491 175.510 0.128 0.000 1.059 139 N CA -0.503 52.641 53.050 0.157 0.000 0.946 139 N CB 1.795 40.378 38.487 0.160 0.000 1.150 139 N HN 0.481 nan 8.380 nan 0.000 0.479 140 L N 3.789 125.110 121.223 0.164 0.000 2.298 140 L HA 0.537 4.886 4.340 0.015 0.000 0.284 140 L C -1.381 175.536 176.870 0.080 0.000 1.013 140 L CA -0.357 54.550 54.840 0.113 0.000 0.824 140 L CB 0.597 42.729 42.059 0.122 0.000 1.221 140 L HN 0.496 nan 8.230 nan 0.000 0.418 141 I N 6.456 127.029 120.570 0.004 0.000 2.355 141 I HA 0.381 4.561 4.170 0.015 0.000 0.288 141 I C -0.519 175.507 176.117 -0.152 0.000 0.999 141 I CA -0.252 61.031 61.300 -0.028 0.000 1.163 141 I CB 1.476 39.441 38.000 -0.059 0.000 1.316 141 I HN 0.478 nan 8.210 nan 0.000 0.454 142 I N 5.845 126.311 120.570 -0.173 0.000 2.312 142 I HA 0.390 4.569 4.170 0.015 0.000 0.290 142 I C 1.013 176.951 176.117 -0.298 0.000 1.008 142 I CA -0.057 61.056 61.300 -0.311 0.000 1.226 142 I CB 1.149 38.955 38.000 -0.325 0.000 1.371 142 I HN 0.635 nan 8.210 nan 0.000 0.468 143 G N 0.000 108.527 108.800 -0.455 0.000 5.446 143 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 143 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 143 G CA 0.000 44.908 45.100 -0.320 0.000 0.502 143 G HN 0.000 nan 8.290 nan 0.000 0.925