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 3llr_1_A DATA FIRST_RESID 9 DATA SEQUENCE EYEDGRGFGI GELVWGKLRG FSWWPGRIVS WWMTGRSRAA EGTRWVMWFG DATA SEQUENCE DGKFSVVCVE KLMPLSSFCS AFHQATYNKQ PMYRKAIYEV LQVASSRAGK DATA SEQUENCE LFPXXXXXXX XXXXXAVEVQ NKPMIEWALG GFQPSGPKGL EPP 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.588 176.600 -0.019 0.000 1.382 9 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 9 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 10 Y N 0.277 120.649 120.300 0.120 0.000 4.177 10 Y HA -0.243 4.291 4.550 -0.027 0.000 0.227 10 Y C 0.350 176.299 175.900 0.083 0.000 1.154 10 Y CA 0.676 58.838 58.100 0.103 0.000 1.887 10 Y CB -0.972 37.559 38.460 0.118 0.000 1.594 10 Y HN 0.524 nan 8.280 nan 0.000 0.668 11 E N 2.116 122.428 120.200 0.188 0.000 2.325 11 E HA 0.077 4.411 4.350 -0.027 0.000 0.295 11 E C 0.374 177.036 176.600 0.104 0.000 1.461 11 E CA 0.288 56.763 56.400 0.126 0.000 1.698 11 E CB -0.076 29.677 29.700 0.089 0.000 1.496 11 E HN 0.428 nan 8.360 nan 0.000 0.474 12 D N 0.030 120.501 120.400 0.117 0.000 2.469 12 D HA 0.159 4.783 4.640 -0.027 0.000 0.215 12 D C 1.225 177.570 176.300 0.074 0.000 1.154 12 D CA 0.221 54.275 54.000 0.090 0.000 0.832 12 D CB 0.180 41.039 40.800 0.099 0.000 1.008 12 D HN 0.263 nan 8.370 nan 0.000 0.506 13 G N 1.181 110.024 108.800 0.073 0.000 2.148 13 G HA2 -0.338 3.606 3.960 -0.027 0.000 0.254 13 G HA3 -0.338 3.606 3.960 -0.027 0.000 0.254 13 G C 1.119 176.052 174.900 0.054 0.000 0.981 13 G CA 0.191 45.323 45.100 0.054 0.000 0.670 13 G HN 0.295 nan 8.290 nan 0.000 0.528 14 R N 0.405 120.952 120.500 0.078 0.000 2.317 14 R HA 0.401 4.725 4.340 -0.027 0.000 0.208 14 R C 1.772 178.138 176.300 0.110 0.000 0.914 14 R CA 1.210 57.372 56.100 0.103 0.000 1.060 14 R CB -0.494 29.881 30.300 0.125 0.000 1.015 14 R HN 1.641 nan 8.270 nan 0.000 0.498 15 G N 1.050 109.877 108.800 0.045 0.000 2.512 15 G HA2 -0.301 3.643 3.960 -0.027 0.000 0.240 15 G HA3 -0.301 3.643 3.960 -0.027 0.000 0.240 15 G C -0.205 174.709 174.900 0.024 0.000 1.246 15 G CA -0.314 44.743 45.100 -0.072 0.000 0.919 15 G HN 0.234 nan 8.290 nan 0.000 0.577 16 F N -0.196 119.745 119.950 -0.015 0.000 2.829 16 F HA -0.081 4.430 4.527 -0.027 0.000 0.237 16 F C 1.786 177.538 175.800 -0.080 0.000 1.017 16 F CA 1.190 59.162 58.000 -0.048 0.000 0.882 16 F CB -1.582 37.373 39.000 -0.075 0.000 0.795 16 F HN 1.369 nan 8.300 nan 0.000 0.848 17 G N 0.468 109.324 108.800 0.094 0.000 2.634 17 G HA2 0.470 4.414 3.960 -0.027 0.000 0.255 17 G HA3 0.470 4.414 3.960 -0.027 0.000 0.255 17 G C 0.200 175.194 174.900 0.157 0.000 1.205 17 G CA -0.921 44.267 45.100 0.147 0.000 0.884 17 G HN 0.383 nan 8.290 nan 0.000 0.549 18 I N 0.811 121.520 120.570 0.232 0.000 2.826 18 I HA 0.139 4.294 4.170 -0.027 0.000 0.295 18 I C 1.626 177.805 176.117 0.103 0.000 1.213 18 I CA 2.079 63.487 61.300 0.181 0.000 1.436 18 I CB 0.523 38.623 38.000 0.166 0.000 1.348 18 I HN 0.922 nan 8.210 nan 0.000 0.570 19 G N 3.934 112.779 108.800 0.076 0.000 2.195 19 G HA2 -0.238 3.706 3.960 -0.027 0.000 0.246 19 G HA3 -0.238 3.706 3.960 -0.027 0.000 0.246 19 G C 0.141 175.086 174.900 0.074 0.000 0.984 19 G CA -0.362 44.776 45.100 0.063 0.000 0.633 19 G HN 0.643 nan 8.290 nan 0.000 0.525 20 E N 0.594 120.845 120.200 0.084 0.000 2.344 20 E HA 0.450 4.784 4.350 -0.027 0.000 0.270 20 E C 0.661 177.329 176.600 0.113 0.000 1.021 20 E CA -0.334 56.123 56.400 0.094 0.000 0.887 20 E CB 0.713 30.482 29.700 0.115 0.000 0.997 20 E HN 0.384 nan 8.360 nan 0.000 0.429 21 L N 4.165 125.452 121.223 0.105 0.000 2.331 21 L HA 0.292 4.616 4.340 -0.027 0.000 0.278 21 L C 0.064 177.002 176.870 0.114 0.000 1.106 21 L CA -0.499 54.413 54.840 0.121 0.000 0.824 21 L CB 0.246 42.351 42.059 0.077 0.000 1.142 21 L HN 0.326 nan 8.230 nan 0.000 0.443 22 V N -0.709 119.269 119.914 0.107 0.000 3.130 22 V HA 0.568 4.672 4.120 -0.027 0.000 0.310 22 V C -1.407 174.743 176.094 0.092 0.000 1.158 22 V CA -1.071 61.323 62.300 0.157 0.000 1.029 22 V CB 1.872 33.798 31.823 0.171 0.000 1.057 22 V HN 0.663 nan 8.190 nan 0.000 0.436 23 W N 0.433 121.917 121.300 0.308 0.000 2.469 23 W HA 0.809 5.453 4.660 -0.026 0.000 0.320 23 W C 0.528 177.424 176.519 0.628 0.000 1.086 23 W CA -0.060 57.561 57.345 0.460 0.000 1.211 23 W CB 2.043 31.703 29.460 0.333 0.000 1.298 23 W HN 1.047 nan 8.180 nan 0.000 0.525 24 G N 3.030 112.424 108.800 0.989 0.000 2.542 24 G HA2 0.533 4.477 3.960 -0.027 0.000 0.311 24 G HA3 0.533 4.477 3.960 -0.027 0.000 0.311 24 G C -1.580 173.591 174.900 0.451 0.000 1.298 24 G CA -0.830 44.730 45.100 0.768 0.000 0.973 24 G HN 0.171 nan 8.290 nan 0.000 0.487 25 K N 2.491 122.836 120.400 -0.093 0.000 2.450 25 K HA 0.464 4.768 4.320 -0.027 0.000 0.257 25 K C -0.834 175.619 176.600 -0.245 0.000 0.953 25 K CA -0.440 55.512 56.287 -0.558 0.000 0.844 25 K CB 1.362 32.917 32.500 -1.575 0.000 1.103 25 K HN 0.420 nan 8.250 nan 0.000 0.429 26 L N 2.335 123.464 121.223 -0.155 0.000 2.334 26 L HA 0.534 4.858 4.340 -0.027 0.000 0.270 26 L C 0.725 177.580 176.870 -0.024 0.000 1.018 26 L CA -1.157 53.649 54.840 -0.057 0.000 0.811 26 L CB 1.573 43.607 42.059 -0.040 0.000 1.271 26 L HN 0.440 nan 8.230 nan 0.000 0.443 27 R N 0.903 121.396 120.500 -0.011 0.000 2.484 27 R HA 0.246 4.570 4.340 -0.027 0.000 0.293 27 R C 0.787 177.061 176.300 -0.043 0.000 1.023 27 R CA 1.169 57.245 56.100 -0.041 0.000 1.037 27 R CB 0.117 30.392 30.300 -0.042 0.000 0.951 27 R HN 0.885 nan 8.270 nan 0.000 0.418 28 G N 3.082 111.780 108.800 -0.171 0.000 2.175 28 G HA2 -0.253 3.691 3.960 -0.027 0.000 0.244 28 G HA3 -0.253 3.691 3.960 -0.027 0.000 0.244 28 G C -0.458 174.002 174.900 -0.733 0.000 0.982 28 G CA -0.008 44.841 45.100 -0.419 0.000 0.641 28 G HN 0.524 nan 8.290 nan 0.000 0.527 29 F N 0.746 120.602 119.950 -0.157 0.000 2.599 29 F HA 0.702 5.213 4.527 -0.026 0.000 0.311 29 F C 0.709 176.438 175.800 -0.120 0.000 1.076 29 F CA -0.674 57.241 58.000 -0.141 0.000 0.937 29 F CB 1.884 40.748 39.000 -0.226 0.000 1.282 29 F HN 0.020 nan 8.300 nan 0.000 0.460 30 S N 0.001 115.813 115.700 0.188 0.000 2.589 30 S HA 0.055 4.509 4.470 -0.027 0.000 0.265 30 S C -0.879 173.891 174.600 0.285 0.000 1.342 30 S CA -0.591 57.694 58.200 0.142 0.000 1.005 30 S CB 0.288 63.574 63.200 0.144 0.000 0.909 30 S HN 0.438 nan 8.310 nan 0.000 0.555 31 W N 1.798 123.233 121.300 0.225 0.000 2.385 31 W HA 0.084 4.728 4.660 -0.027 0.000 0.336 31 W C 0.242 177.189 176.519 0.713 0.000 1.351 31 W CA 0.452 58.028 57.345 0.384 0.000 1.295 31 W CB 0.252 29.817 29.460 0.175 0.000 1.239 31 W HN 0.462 nan 8.180 nan 0.000 0.565 32 W N 6.389 128.124 121.300 0.725 0.000 2.785 32 W HA 0.280 4.925 4.660 -0.026 0.000 0.333 32 W C -2.490 174.325 176.519 0.493 0.000 1.062 32 W CA -2.852 54.794 57.345 0.502 0.000 1.233 32 W CB 1.997 31.457 29.460 -0.001 0.000 1.413 32 W HN 0.124 nan 8.180 nan 0.000 0.489 33 P HA 0.302 nan 4.420 nan 0.000 0.271 33 P C -0.172 177.460 177.300 0.554 0.000 1.216 33 P CA 0.553 63.609 63.100 -0.074 0.000 0.771 33 P CB 1.070 32.543 31.700 -0.379 0.000 0.864 34 G N 1.995 111.029 108.800 0.391 0.000 2.645 34 G HA2 0.702 4.646 3.960 -0.027 0.000 0.292 34 G HA3 0.702 4.646 3.960 -0.027 0.000 0.292 34 G C -1.652 173.272 174.900 0.041 0.000 1.415 34 G CA -0.972 44.197 45.100 0.115 0.000 0.785 34 G HN 0.590 nan 8.290 nan 0.000 0.483 35 R N -0.473 119.887 120.500 -0.233 0.000 2.686 35 R HA 0.644 4.968 4.340 -0.027 0.000 0.283 35 R C -0.811 175.423 176.300 -0.111 0.000 0.978 35 R CA -0.952 55.101 56.100 -0.077 0.000 0.897 35 R CB 1.745 32.041 30.300 -0.006 0.000 1.192 35 R HN 0.297 nan 8.270 nan 0.000 0.457 36 I N 3.733 124.289 120.570 -0.024 0.000 2.533 36 I HA 0.074 4.228 4.170 -0.027 0.000 0.284 36 I C 0.742 176.884 176.117 0.041 0.000 1.109 36 I CA -0.198 61.102 61.300 0.000 0.000 1.412 36 I CB 0.624 38.639 38.000 0.026 0.000 1.396 36 I HN 0.586 nan 8.210 nan 0.000 0.543 37 V N 3.092 123.052 119.914 0.077 0.000 3.046 37 V HA 0.646 4.750 4.120 -0.027 0.000 0.316 37 V C 0.181 176.317 176.094 0.071 0.000 1.104 37 V CA -0.910 61.394 62.300 0.005 0.000 1.006 37 V CB 1.702 33.476 31.823 -0.082 0.000 1.058 37 V HN 0.732 nan 8.190 nan 0.000 0.440 38 S N 2.298 117.864 115.700 -0.222 0.000 2.593 38 S HA 0.160 4.614 4.470 -0.027 0.000 0.269 38 S C 0.991 175.292 174.600 -0.498 0.000 1.334 38 S CA 0.093 58.081 58.200 -0.353 0.000 1.015 38 S CB 0.497 63.252 63.200 -0.741 0.000 0.912 38 S HN 1.131 nan 8.310 nan 0.000 0.541 39 W N 4.712 125.816 121.300 -0.326 0.000 2.392 39 W HA -0.080 4.565 4.660 -0.026 0.000 0.279 39 W C 1.514 177.729 176.519 -0.506 0.000 1.225 39 W CA 0.869 57.936 57.345 -0.463 0.000 1.233 39 W CB -1.075 28.344 29.460 -0.067 0.000 1.122 39 W HN 0.914 nan 8.180 nan 0.000 0.561 40 W N 0.521 121.051 121.300 -1.284 0.000 2.937 40 W HA 0.150 4.793 4.660 -0.027 0.000 0.245 40 W C 1.217 177.324 176.519 -0.686 0.000 1.306 40 W CA 0.051 56.679 57.345 -1.194 0.000 1.470 40 W CB -1.352 27.309 29.460 -1.331 0.000 1.132 40 W HN -0.093 nan 8.180 nan 0.000 0.675 41 M N 1.763 120.777 119.600 -0.977 0.000 2.506 41 M HA -0.066 4.398 4.480 -0.027 0.000 0.260 41 M C 2.321 178.089 176.300 -0.886 0.000 1.104 41 M CA 2.099 56.930 55.300 -0.782 0.000 1.112 41 M CB -0.286 31.855 32.600 -0.764 0.000 1.401 41 M HN 0.053 nan 8.290 nan 0.000 0.473 42 T N -3.820 110.023 114.554 -1.184 0.000 3.054 42 T HA 0.272 4.606 4.350 -0.027 0.000 0.259 42 T C 1.545 175.703 174.700 -0.902 0.000 1.092 42 T CA 0.539 61.585 62.100 -1.757 0.000 1.121 42 T CB -0.289 67.412 68.868 -1.945 0.000 0.912 42 T HN 0.489 nan 8.240 nan 0.000 0.489 43 G N 1.941 110.418 108.800 -0.538 0.000 2.198 43 G HA2 -0.202 3.742 3.960 -0.027 0.000 0.257 43 G HA3 -0.202 3.742 3.960 -0.027 0.000 0.257 43 G C 0.220 175.013 174.900 -0.179 0.000 1.042 43 G CA 0.257 45.206 45.100 -0.252 0.000 0.791 43 G HN 0.654 nan 8.290 nan 0.000 0.502 44 R N -0.841 119.529 120.500 -0.216 0.000 3.474 44 R HA 0.804 5.128 4.340 -0.027 0.000 0.224 44 R C 0.547 176.963 176.300 0.193 0.000 1.554 44 R CA 0.184 56.252 56.100 -0.054 0.000 0.952 44 R CB 0.011 30.198 30.300 -0.188 0.000 1.691 44 R HN 0.709 nan 8.270 nan 0.000 0.512 45 S N -0.075 115.773 115.700 0.248 0.000 2.715 45 S HA 0.569 5.023 4.470 -0.027 0.000 0.307 45 S C -0.195 174.524 174.600 0.200 0.000 1.119 45 S CA -0.939 57.340 58.200 0.133 0.000 0.937 45 S CB 1.784 64.999 63.200 0.023 0.000 1.150 45 S HN 0.330 nan 8.310 nan 0.000 0.521 46 R N 0.493 120.786 120.500 -0.344 0.000 2.640 46 R HA 0.413 4.737 4.340 -0.027 0.000 0.270 46 R C 0.468 176.834 176.300 0.110 0.000 1.024 46 R CA 0.288 56.237 56.100 -0.253 0.000 1.085 46 R CB 0.064 30.012 30.300 -0.586 0.000 0.963 46 R HN 0.805 nan 8.270 nan 0.000 0.426 47 A N 2.392 125.346 122.820 0.224 0.000 2.407 47 A HA 0.465 4.769 4.320 -0.027 0.000 0.248 47 A C 0.290 177.880 177.584 0.009 0.000 1.082 47 A CA -0.252 51.787 52.037 0.003 0.000 0.785 47 A CB 0.548 19.519 19.000 -0.048 0.000 1.020 47 A HN 0.825 nan 8.150 nan 0.000 0.489 48 A N 1.228 124.021 122.820 -0.045 0.000 2.386 48 A HA 0.371 4.675 4.320 -0.027 0.000 0.246 48 A C 0.601 178.193 177.584 0.013 0.000 1.089 48 A CA -0.087 51.936 52.037 -0.023 0.000 0.790 48 A CB -0.063 18.912 19.000 -0.042 0.000 1.042 48 A HN 0.916 nan 8.150 nan 0.000 0.497 49 E N -0.377 119.835 120.200 0.021 0.000 2.452 49 E HA 0.290 4.624 4.350 -0.027 0.000 0.261 49 E C 1.206 177.823 176.600 0.028 0.000 0.987 49 E CA 1.078 57.504 56.400 0.042 0.000 0.926 49 E CB 0.035 29.755 29.700 0.033 0.000 0.934 49 E HN 1.471 nan 8.360 nan 0.000 0.452 50 G N 2.962 111.788 108.800 0.044 0.000 2.148 50 G HA2 -0.275 3.669 3.960 -0.027 0.000 0.254 50 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.254 50 G C 0.176 175.067 174.900 -0.014 0.000 0.981 50 G CA 0.693 45.808 45.100 0.025 0.000 0.670 50 G HN 0.797 nan 8.290 nan 0.000 0.528 51 T N -2.837 111.699 114.554 -0.031 0.000 2.901 51 T HA 0.847 5.181 4.350 -0.027 0.000 0.293 51 T C -0.598 174.012 174.700 -0.150 0.000 1.084 51 T CA -0.980 61.056 62.100 -0.106 0.000 1.008 51 T CB 2.842 71.625 68.868 -0.142 0.000 1.170 51 T HN 0.345 nan 8.240 nan 0.000 0.509 52 R N 0.135 120.485 120.500 -0.250 0.000 2.744 52 R HA 0.320 4.645 4.340 -0.027 0.000 0.279 52 R C -1.569 174.602 176.300 -0.216 0.000 0.977 52 R CA -0.621 55.283 56.100 -0.327 0.000 0.906 52 R CB 1.641 31.677 30.300 -0.439 0.000 1.197 52 R HN 0.807 nan 8.270 nan 0.000 0.463 53 W N 1.923 123.245 121.300 0.036 0.000 2.345 53 W HA 0.325 4.969 4.660 -0.027 0.000 0.308 53 W C 0.575 177.029 176.519 -0.109 0.000 1.273 53 W CA -0.398 56.955 57.345 0.013 0.000 1.243 53 W CB 1.146 30.659 29.460 0.089 0.000 1.260 53 W HN 0.180 nan 8.180 nan 0.000 0.509 54 V N 6.317 126.227 119.914 -0.007 0.000 2.513 54 V HA 0.570 4.674 4.120 -0.027 0.000 0.299 54 V C -0.565 175.292 176.094 -0.394 0.000 1.035 54 V CA -1.299 60.814 62.300 -0.313 0.000 0.889 54 V CB 1.656 33.083 31.823 -0.661 0.000 0.988 54 V HN 0.575 nan 8.190 nan 0.000 0.440 55 M N 7.303 126.690 119.600 -0.355 0.000 2.063 55 M HA 0.457 4.921 4.480 -0.027 0.000 0.348 55 M C -1.225 174.709 176.300 -0.610 0.000 1.180 55 M CA -0.459 54.549 55.300 -0.487 0.000 1.059 55 M CB 0.600 32.992 32.600 -0.348 0.000 1.544 55 M HN 0.849 nan 8.290 nan 0.000 0.447 56 W N 4.512 125.645 121.300 -0.278 0.000 2.190 56 W HA 0.295 4.939 4.660 -0.027 0.000 0.330 56 W C -0.485 175.915 176.519 -0.199 0.000 1.299 56 W CA -0.409 56.849 57.345 -0.145 0.000 1.215 56 W CB 0.141 29.528 29.460 -0.123 0.000 1.147 56 W HN 0.471 nan 8.180 nan 0.000 0.563 57 F N 1.318 121.501 119.950 0.387 0.000 2.403 57 F HA 0.476 4.988 4.527 -0.025 0.000 0.320 57 F C 1.551 177.588 175.800 0.396 0.000 1.176 57 F CA 1.308 59.466 58.000 0.264 0.000 1.206 57 F CB 0.690 39.779 39.000 0.148 0.000 1.235 57 F HN 0.680 nan 8.300 nan 0.000 0.565 58 G N 1.340 110.422 108.800 0.470 0.000 4.391 58 G HA2 -0.334 3.610 3.960 -0.027 0.000 0.210 58 G HA3 -0.334 3.610 3.960 -0.027 0.000 0.210 58 G C 0.556 175.587 174.900 0.219 0.000 1.547 58 G CA 0.363 45.688 45.100 0.375 0.000 1.103 58 G HN 0.752 nan 8.290 nan 0.000 0.637 59 D N 0.561 121.052 120.400 0.153 0.000 2.500 59 D HA 0.421 5.045 4.640 -0.027 0.000 0.218 59 D C 1.717 177.999 176.300 -0.030 0.000 1.140 59 D CA 1.310 55.334 54.000 0.041 0.000 0.830 59 D CB -0.181 40.612 40.800 -0.012 0.000 1.055 59 D HN 1.982 nan 8.370 nan 0.000 0.512 60 G N 0.999 109.768 108.800 -0.051 0.000 2.153 60 G HA2 -0.335 3.609 3.960 -0.027 0.000 0.252 60 G HA3 -0.335 3.609 3.960 -0.027 0.000 0.252 60 G C 0.114 174.739 174.900 -0.458 0.000 0.994 60 G CA 0.291 45.244 45.100 -0.245 0.000 0.698 60 G HN 0.444 nan 8.290 nan 0.000 0.521 61 K N -0.861 119.402 120.400 -0.228 0.000 2.276 61 K HA 0.491 4.795 4.320 -0.027 0.000 0.259 61 K C -0.021 176.410 176.600 -0.282 0.000 1.001 61 K CA 0.100 56.278 56.287 -0.182 0.000 0.927 61 K CB 0.380 32.898 32.500 0.031 0.000 0.969 61 K HN 0.149 nan 8.250 nan 0.000 0.490 62 F N 0.120 120.138 119.950 0.115 0.000 2.450 62 F HA 0.315 4.826 4.527 -0.027 0.000 0.332 62 F C 0.227 176.219 175.800 0.320 0.000 1.093 62 F CA -0.559 57.516 58.000 0.124 0.000 1.003 62 F CB 2.034 41.066 39.000 0.054 0.000 1.151 62 F HN 0.303 nan 8.300 nan 0.000 0.474 63 S N 1.066 117.043 115.700 0.461 0.000 2.536 63 S HA 0.463 4.917 4.470 -0.027 0.000 0.271 63 S C -1.089 173.455 174.600 -0.093 0.000 1.134 63 S CA -0.846 57.522 58.200 0.280 0.000 0.897 63 S CB 1.998 65.433 63.200 0.393 0.000 1.094 63 S HN 0.276 nan 8.310 nan 0.000 0.473 64 V N 2.861 122.483 119.914 -0.488 0.000 2.455 64 V HA 0.391 4.495 4.120 -0.027 0.000 0.273 64 V C -0.368 175.554 176.094 -0.288 0.000 1.045 64 V CA -0.134 61.763 62.300 -0.670 0.000 0.976 64 V CB 0.815 32.167 31.823 -0.785 0.000 0.993 64 V HN 0.673 nan 8.190 nan 0.000 0.475 65 V N 4.592 124.358 119.914 -0.246 0.000 2.638 65 V HA 0.328 4.432 4.120 -0.027 0.000 0.306 65 V C 0.195 176.197 176.094 -0.154 0.000 1.052 65 V CA -0.875 61.343 62.300 -0.137 0.000 0.885 65 V CB 1.878 33.655 31.823 -0.077 0.000 0.999 65 V HN 1.121 nan 8.190 nan 0.000 0.424 66 C N 3.940 123.175 119.300 -0.109 0.000 2.676 66 C HA 0.389 4.833 4.460 -0.027 0.000 0.416 66 C C 2.128 177.057 174.990 -0.101 0.000 1.299 66 C CA 0.173 59.137 59.018 -0.090 0.000 2.048 66 C CB 0.122 27.831 27.740 -0.052 0.000 2.713 66 C HN 1.022 nan 8.230 nan 0.000 0.624 67 V N -0.110 119.752 119.914 -0.086 0.000 2.594 67 V HA -0.128 3.976 4.120 -0.027 0.000 0.253 67 V C 2.099 178.173 176.094 -0.033 0.000 1.069 67 V CA 2.159 64.392 62.300 -0.111 0.000 1.082 67 V CB -1.195 30.667 31.823 0.064 0.000 0.680 67 V HN 0.942 nan 8.190 nan 0.000 0.469 68 E N 0.649 120.864 120.200 0.026 0.000 2.338 68 E HA -0.040 4.294 4.350 -0.027 0.000 0.197 68 E C 1.478 178.147 176.600 0.115 0.000 1.007 68 E CA 0.734 57.181 56.400 0.079 0.000 0.849 68 E CB -0.120 29.616 29.700 0.061 0.000 0.774 68 E HN 0.542 nan 8.360 nan 0.000 0.506 69 K N 0.150 120.585 120.400 0.058 0.000 2.498 69 K HA 0.273 4.577 4.320 -0.027 0.000 0.207 69 K C -0.369 176.340 176.600 0.181 0.000 1.033 69 K CA 0.005 56.335 56.287 0.072 0.000 1.138 69 K CB 0.603 33.061 32.500 -0.070 0.000 0.860 69 K HN 0.100 nan 8.250 nan 0.000 0.490 70 L N 0.766 122.056 121.223 0.111 0.000 2.362 70 L HA 0.560 4.884 4.340 -0.027 0.000 0.271 70 L C -0.347 176.570 176.870 0.078 0.000 1.002 70 L CA -0.592 54.215 54.840 -0.055 0.000 0.818 70 L CB 1.848 43.371 42.059 -0.893 0.000 1.298 70 L HN -0.117 nan 8.230 nan 0.000 0.420 71 M N 3.767 123.529 119.600 0.269 0.000 2.518 71 M HA 0.481 4.945 4.480 -0.027 0.000 0.300 71 M C -2.576 174.028 176.300 0.506 0.000 1.175 71 M CA -1.752 53.749 55.300 0.336 0.000 0.890 71 M CB 3.101 35.707 32.600 0.009 0.000 1.710 71 M HN 0.226 nan 8.290 nan 0.000 0.453 72 P HA 0.006 nan 4.420 nan 0.000 0.270 72 P C 0.436 177.965 177.300 0.383 0.000 1.223 72 P CA -0.325 62.998 63.100 0.371 0.000 0.785 72 P CB 0.762 32.568 31.700 0.177 0.000 0.923 73 L N 2.767 124.141 121.223 0.251 0.000 2.127 73 L HA -0.208 4.116 4.340 -0.027 0.000 0.211 73 L C 2.365 179.494 176.870 0.432 0.000 1.089 73 L CA 2.574 57.581 54.840 0.279 0.000 0.757 73 L CB -1.598 40.481 42.059 0.032 0.000 0.899 73 L HN 0.465 nan 8.230 nan 0.000 0.434 74 S N -2.232 113.550 115.700 0.137 0.000 2.440 74 S HA -0.137 4.317 4.470 -0.027 0.000 0.238 74 S C 1.615 176.408 174.600 0.323 0.000 1.010 74 S CA 1.171 59.459 58.200 0.146 0.000 0.972 74 S CB -0.940 62.241 63.200 -0.032 0.000 0.774 74 S HN 0.487 nan 8.310 nan 0.000 0.501 75 S N 1.373 117.238 115.700 0.275 0.000 2.859 75 S HA 0.298 4.752 4.470 -0.027 0.000 0.245 75 S C 0.569 175.199 174.600 0.050 0.000 1.008 75 S CA -0.455 57.814 58.200 0.116 0.000 1.089 75 S CB -0.888 62.304 63.200 -0.012 0.000 0.798 75 S HN 0.559 nan 8.310 nan 0.000 0.477 76 F N 1.409 121.469 119.950 0.183 0.000 2.091 76 F HA -0.293 4.220 4.527 -0.024 0.000 0.299 76 F C 2.291 178.042 175.800 -0.083 0.000 1.103 76 F CA 1.520 59.629 58.000 0.182 0.000 1.228 76 F CB -0.345 38.835 39.000 0.300 0.000 0.984 76 F HN 0.316 nan 8.300 nan 0.000 0.477 77 C N -0.670 118.729 119.300 0.165 0.000 2.419 77 C HA -0.117 4.327 4.460 -0.027 0.000 0.281 77 C C 2.917 177.859 174.990 -0.081 0.000 1.336 77 C CA 1.391 60.446 59.018 0.062 0.000 1.770 77 C CB -1.384 26.384 27.740 0.047 0.000 1.929 77 C HN 0.503 nan 8.230 nan 0.000 0.509 78 S N 0.503 116.091 115.700 -0.188 0.000 2.425 78 S HA 0.073 4.527 4.470 -0.027 0.000 0.225 78 S C 2.043 176.368 174.600 -0.459 0.000 1.024 78 S CA 1.086 59.123 58.200 -0.271 0.000 0.951 78 S CB -0.139 62.892 63.200 -0.282 0.000 0.796 78 S HN 0.723 nan 8.310 nan 0.000 0.498 79 A N 0.592 122.956 122.820 -0.760 0.000 1.973 79 A HA 0.360 4.664 4.320 -0.027 0.000 0.210 79 A C 0.583 177.659 177.584 -0.848 0.000 1.200 79 A CA -0.231 51.136 52.037 -1.115 0.000 0.707 79 A CB -0.390 17.385 19.000 -2.042 0.000 0.862 79 A HN 0.397 nan 8.150 nan 0.000 0.461 80 F N 2.133 121.495 119.950 -0.981 0.000 2.602 80 F HA 0.123 4.635 4.527 -0.025 0.000 0.385 80 F C 0.432 176.164 175.800 -0.113 0.000 1.063 80 F CA 0.370 58.044 58.000 -0.542 0.000 1.233 80 F CB 0.027 38.630 39.000 -0.662 0.000 1.067 80 F HN 0.318 nan 8.300 nan 0.000 0.564 81 H N 6.114 124.776 119.070 -0.680 0.000 2.685 81 H HA 0.096 4.635 4.556 -0.027 0.000 0.307 81 H C 0.705 175.616 175.328 -0.695 0.000 1.017 81 H CA -0.605 55.134 56.048 -0.514 0.000 1.237 81 H CB 1.457 31.020 29.762 -0.331 0.000 1.409 81 H HN 0.828 nan 8.280 nan 0.000 0.488 82 Q N 4.048 123.468 119.800 -0.632 0.000 2.096 82 Q HA -0.116 4.208 4.340 -0.027 0.000 0.204 82 Q C 1.955 177.775 176.000 -0.299 0.000 0.982 82 Q CA 2.160 57.736 55.803 -0.378 0.000 0.850 82 Q CB -0.081 28.567 28.738 -0.149 0.000 0.901 82 Q HN 0.807 nan 8.270 nan 0.000 0.422 83 A N -0.776 121.766 122.820 -0.463 0.000 1.902 83 A HA -0.201 4.103 4.320 -0.027 0.000 0.217 83 A C 2.276 179.739 177.584 -0.202 0.000 1.181 83 A CA 2.087 53.949 52.037 -0.292 0.000 0.623 83 A CB -1.100 17.707 19.000 -0.321 0.000 0.818 83 A HN 0.529 nan 8.150 nan 0.000 0.443 84 T N -1.661 112.733 114.554 -0.268 0.000 2.746 84 T HA -0.186 4.148 4.350 -0.027 0.000 0.267 84 T C 1.801 176.262 174.700 -0.398 0.000 1.039 84 T CA 1.575 63.459 62.100 -0.360 0.000 1.142 84 T CB -0.505 67.961 68.868 -0.670 0.000 0.866 84 T HN 0.534 nan 8.240 nan 0.000 0.444 85 Y N 2.809 122.805 120.300 -0.506 0.000 2.165 85 Y HA -0.230 4.303 4.550 -0.028 0.000 0.286 85 Y C 2.287 178.188 175.900 0.002 0.000 1.155 85 Y CA 1.430 59.484 58.100 -0.078 0.000 1.164 85 Y CB -0.379 38.098 38.460 0.029 0.000 0.978 85 Y HN 0.118 nan 8.280 nan 0.000 0.513 86 N N 0.252 119.020 118.700 0.112 0.000 2.166 86 N HA -0.145 4.579 4.740 -0.027 0.000 0.186 86 N C 1.420 176.926 175.510 -0.008 0.000 1.019 86 N CA 1.805 54.898 53.050 0.070 0.000 0.856 86 N CB -0.243 38.276 38.487 0.054 0.000 0.993 86 N HN 0.450 nan 8.380 nan 0.000 0.426 87 K N -0.022 120.359 120.400 -0.031 0.000 2.352 87 K HA 0.173 4.477 4.320 -0.027 0.000 0.194 87 K C 0.091 176.688 176.600 -0.005 0.000 1.038 87 K CA 0.244 56.520 56.287 -0.019 0.000 1.023 87 K CB 0.519 33.008 32.500 -0.018 0.000 0.840 87 K HN 0.166 nan 8.250 nan 0.000 0.519 88 Q N 0.472 120.267 119.800 -0.008 0.000 2.363 88 Q HA 0.167 4.491 4.340 -0.027 0.000 0.265 88 Q C -2.304 173.729 176.000 0.054 0.000 1.032 88 Q CA -1.987 53.856 55.803 0.067 0.000 0.746 88 Q CB 1.795 30.633 28.738 0.168 0.000 1.237 88 Q HN -0.123 nan 8.270 nan 0.000 0.475 89 P HA -0.195 nan 4.420 nan 0.000 0.218 89 P C 1.111 178.448 177.300 0.062 0.000 1.148 89 P CA 1.246 64.350 63.100 0.006 0.000 0.822 89 P CB 0.229 31.935 31.700 0.011 0.000 0.784 90 M N -2.558 117.144 119.600 0.171 0.000 2.319 90 M HA -0.156 4.308 4.480 -0.027 0.000 0.265 90 M C 1.991 178.486 176.300 0.326 0.000 1.068 90 M CA 1.525 56.989 55.300 0.274 0.000 1.118 90 M CB -0.390 32.417 32.600 0.346 0.000 1.395 90 M HN -0.090 nan 8.290 nan 0.000 0.435 91 Y N 0.934 121.282 120.300 0.080 0.000 2.200 91 Y HA -0.171 4.364 4.550 -0.025 0.000 0.290 91 Y C 2.235 178.023 175.900 -0.187 0.000 1.137 91 Y CA 1.747 59.648 58.100 -0.331 0.000 1.163 91 Y CB -0.093 38.174 38.460 -0.321 0.000 0.988 91 Y HN 0.138 nan 8.280 nan 0.000 0.518 92 R N 0.206 120.666 120.500 -0.066 0.000 2.096 92 R HA -0.183 4.141 4.340 -0.027 0.000 0.235 92 R C 2.320 178.624 176.300 0.007 0.000 1.127 92 R CA 1.690 57.689 56.100 -0.168 0.000 0.968 92 R CB -0.329 29.731 30.300 -0.400 0.000 0.861 92 R HN 0.285 nan 8.270 nan 0.000 0.440 93 K N 0.828 121.235 120.400 0.011 0.000 2.026 93 K HA -0.116 4.188 4.320 -0.027 0.000 0.208 93 K C 2.120 178.793 176.600 0.122 0.000 1.048 93 K CA 1.391 57.718 56.287 0.068 0.000 0.929 93 K CB -0.093 32.454 32.500 0.079 0.000 0.713 93 K HN 0.152 nan 8.250 nan 0.000 0.439 94 A N 1.436 124.289 122.820 0.055 0.000 1.902 94 A HA -0.142 4.162 4.320 -0.027 0.000 0.217 94 A C 2.016 179.515 177.584 -0.142 0.000 1.181 94 A CA 1.262 53.308 52.037 0.015 0.000 0.623 94 A CB -0.486 18.424 19.000 -0.150 0.000 0.818 94 A HN 0.278 nan 8.150 nan 0.000 0.443 95 I N -1.517 118.953 120.570 -0.168 0.000 2.179 95 I HA -0.238 3.916 4.170 -0.027 0.000 0.242 95 I C 2.381 178.532 176.117 0.057 0.000 1.088 95 I CA 1.626 62.917 61.300 -0.016 0.000 1.357 95 I CB -1.572 36.579 38.000 0.252 0.000 1.051 95 I HN 0.565 nan 8.210 nan 0.000 0.409 96 Y N 2.045 122.338 120.300 -0.012 0.000 2.114 96 Y HA -0.285 4.250 4.550 -0.025 0.000 0.282 96 Y C 2.612 178.455 175.900 -0.095 0.000 1.165 96 Y CA 2.168 60.253 58.100 -0.024 0.000 1.148 96 Y CB -0.194 38.267 38.460 0.001 0.000 0.972 96 Y HN 0.254 nan 8.280 nan 0.000 0.504 97 E N -0.889 119.307 120.200 -0.007 0.000 2.028 97 E HA -0.215 4.119 4.350 -0.027 0.000 0.191 97 E C 2.286 178.526 176.600 -0.600 0.000 0.988 97 E CA 1.483 57.755 56.400 -0.214 0.000 0.799 97 E CB -0.510 29.160 29.700 -0.050 0.000 0.755 97 E HN 0.368 nan 8.360 nan 0.000 0.447 98 V N 1.161 120.577 119.914 -0.830 0.000 2.490 98 V HA -0.191 3.913 4.120 -0.027 0.000 0.250 98 V C 1.881 177.784 176.094 -0.318 0.000 1.061 98 V CA 1.433 63.209 62.300 -0.873 0.000 1.064 98 V CB -0.141 31.273 31.823 -0.681 0.000 0.670 98 V HN 0.243 nan 8.190 nan 0.000 0.461 99 L N -0.951 120.170 121.223 -0.170 0.000 2.270 99 L HA -0.039 4.285 4.340 -0.027 0.000 0.210 99 L C 2.676 179.534 176.870 -0.020 0.000 1.104 99 L CA 0.652 55.513 54.840 0.035 0.000 0.804 99 L CB -0.540 41.563 42.059 0.074 0.000 0.937 99 L HN 0.284 nan 8.230 nan 0.000 0.450 100 Q N -0.056 119.618 119.800 -0.209 0.000 2.084 100 Q HA -0.140 4.184 4.340 -0.027 0.000 0.202 100 Q C 2.424 178.366 176.000 -0.098 0.000 0.978 100 Q CA 1.382 57.059 55.803 -0.211 0.000 0.844 100 Q CB -0.349 28.189 28.738 -0.334 0.000 0.898 100 Q HN 0.362 nan 8.270 nan 0.000 0.426 101 V N 1.142 120.990 119.914 -0.109 0.000 2.307 101 V HA -0.228 3.876 4.120 -0.027 0.000 0.245 101 V C 2.417 178.525 176.094 0.023 0.000 1.045 101 V CA 1.709 63.986 62.300 -0.038 0.000 1.024 101 V CB -1.105 30.695 31.823 -0.038 0.000 0.651 101 V HN 0.314 nan 8.190 nan 0.000 0.449 102 A N 0.940 123.796 122.820 0.060 0.000 1.908 102 A HA -0.227 4.077 4.320 -0.027 0.000 0.218 102 A C 2.547 180.309 177.584 0.296 0.000 1.181 102 A CA 2.472 54.619 52.037 0.183 0.000 0.627 102 A CB -0.827 18.322 19.000 0.248 0.000 0.818 102 A HN 0.688 nan 8.150 nan 0.000 0.445 103 S N -0.739 115.089 115.700 0.215 0.000 2.402 103 S HA -0.136 4.318 4.470 -0.027 0.000 0.229 103 S C 2.107 176.654 174.600 -0.088 0.000 1.021 103 S CA 1.540 59.682 58.200 -0.097 0.000 0.974 103 S CB -0.718 62.361 63.200 -0.203 0.000 0.800 103 S HN 0.577 nan 8.310 nan 0.000 0.484 104 S N 2.008 117.691 115.700 -0.028 0.000 2.368 104 S HA -0.083 4.371 4.470 -0.027 0.000 0.225 104 S C 2.134 176.729 174.600 -0.008 0.000 1.030 104 S CA 0.977 59.159 58.200 -0.030 0.000 0.999 104 S CB -0.379 62.812 63.200 -0.014 0.000 0.844 104 S HN 0.623 nan 8.310 nan 0.000 0.459 105 R N 0.524 121.040 120.500 0.027 0.000 2.075 105 R HA 0.065 4.389 4.340 -0.027 0.000 0.232 105 R C 2.493 178.818 176.300 0.041 0.000 1.126 105 R CA 1.305 57.426 56.100 0.035 0.000 0.963 105 R CB -0.463 29.866 30.300 0.047 0.000 0.858 105 R HN 0.486 nan 8.270 nan 0.000 0.435 106 A N 0.038 122.904 122.820 0.078 0.000 2.169 106 A HA 0.168 4.472 4.320 -0.027 0.000 0.212 106 A C 1.463 179.055 177.584 0.014 0.000 1.153 106 A CA 0.803 52.902 52.037 0.104 0.000 0.756 106 A CB -0.155 19.032 19.000 0.312 0.000 0.813 106 A HN 0.458 nan 8.150 nan 0.000 0.471 107 G N -0.651 108.118 108.800 -0.052 0.000 2.176 107 G HA2 -0.286 3.658 3.960 -0.027 0.000 0.252 107 G HA3 -0.286 3.658 3.960 -0.027 0.000 0.252 107 G C 0.153 174.928 174.900 -0.209 0.000 1.024 107 G CA 0.651 45.688 45.100 -0.105 0.000 0.755 107 G HN 0.698 nan 8.290 nan 0.000 0.507 108 K N 0.086 120.280 120.400 -0.342 0.000 2.285 108 K HA 0.645 4.949 4.320 -0.027 0.000 0.286 108 K C 0.122 176.235 176.600 -0.812 0.000 1.072 108 K CA -0.613 55.272 56.287 -0.670 0.000 0.913 108 K CB 0.301 32.113 32.500 -1.147 0.000 1.067 108 K HN 0.074 nan 8.250 nan 0.000 0.479 109 L N 5.734 126.521 121.223 -0.726 0.000 2.322 109 L HA 0.515 4.839 4.340 -0.027 0.000 0.279 109 L C -0.818 175.570 176.870 -0.803 0.000 1.036 109 L CA -0.015 54.476 54.840 -0.580 0.000 0.807 109 L CB 0.772 42.649 42.059 -0.302 0.000 1.226 109 L HN 0.541 nan 8.230 nan 0.000 0.433 110 F N 1.394 121.229 119.950 -0.191 0.000 2.508 110 F HA 0.643 5.158 4.527 -0.020 0.000 0.325 110 F C -1.081 174.662 175.800 -0.095 0.000 1.090 110 F CA -1.871 56.039 58.000 -0.150 0.000 0.945 110 F CB 0.084 38.990 39.000 -0.157 0.000 1.156 110 F HN 0.416 nan 8.300 nan 0.000 0.463 125 V N 1.257 121.091 119.914 -0.132 0.000 2.307 125 V HA -0.200 3.904 4.120 -0.027 0.000 0.245 125 V C 2.311 178.431 176.094 0.043 0.000 1.045 125 V CA 2.475 64.654 62.300 -0.201 0.000 1.024 125 V CB -0.648 30.978 31.823 -0.329 0.000 0.651 125 V HN 0.610 nan 8.190 nan 0.000 0.449 126 E N -0.156 120.074 120.200 0.051 0.000 2.118 126 E HA -0.187 4.147 4.350 -0.027 0.000 0.195 126 E C 2.234 178.914 176.600 0.133 0.000 0.992 126 E CA 1.577 58.061 56.400 0.140 0.000 0.804 126 E CB -0.171 29.593 29.700 0.107 0.000 0.741 126 E HN 0.472 nan 8.360 nan 0.000 0.458 127 V N 1.116 121.079 119.914 0.082 0.000 2.244 127 V HA -0.277 3.827 4.120 -0.027 0.000 0.244 127 V C 2.235 178.364 176.094 0.059 0.000 1.042 127 V CA 1.883 64.221 62.300 0.063 0.000 1.006 127 V CB -0.512 31.338 31.823 0.044 0.000 0.641 127 V HN 0.227 nan 8.190 nan 0.000 0.446 128 Q N -0.195 119.657 119.800 0.087 0.000 2.226 128 Q HA -0.179 4.146 4.340 -0.027 0.000 0.204 128 Q C 2.089 178.087 176.000 -0.004 0.000 0.975 128 Q CA 1.493 57.334 55.803 0.064 0.000 0.866 128 Q CB -0.314 28.538 28.738 0.190 0.000 0.915 128 Q HN 0.704 nan 8.270 nan 0.000 0.440 129 N N 0.269 119.035 118.700 0.110 0.000 2.166 129 N HA -0.157 4.568 4.740 -0.027 0.000 0.186 129 N C 1.420 176.904 175.510 -0.043 0.000 1.019 129 N CA 0.758 53.861 53.050 0.088 0.000 0.856 129 N CB 0.118 38.779 38.487 0.290 0.000 0.993 129 N HN 0.173 nan 8.380 nan 0.000 0.426 130 K N 0.411 120.794 120.400 -0.028 0.000 2.009 130 K HA -0.125 4.179 4.320 -0.027 0.000 0.210 130 K C -0.896 175.633 176.600 -0.119 0.000 1.049 130 K CA 1.329 57.579 56.287 -0.063 0.000 0.929 130 K CB -0.940 31.549 32.500 -0.018 0.000 0.714 130 K HN 0.236 nan 8.250 nan 0.000 0.440 131 P HA -0.085 nan 4.420 nan 0.000 0.219 131 P C 1.328 178.448 177.300 -0.301 0.000 1.150 131 P CA 1.336 64.338 63.100 -0.163 0.000 0.814 131 P CB 0.010 31.623 31.700 -0.145 0.000 0.787 132 M N -1.676 117.572 119.600 -0.587 0.000 2.200 132 M HA -0.079 4.385 4.480 -0.027 0.000 0.265 132 M C 2.088 178.288 176.300 -0.167 0.000 1.066 132 M CA 1.653 56.662 55.300 -0.485 0.000 1.127 132 M CB -0.783 31.508 32.600 -0.514 0.000 1.379 132 M HN -0.089 nan 8.290 nan 0.000 0.420 133 I N 0.251 120.678 120.570 -0.239 0.000 2.252 133 I HA -0.255 3.899 4.170 -0.027 0.000 0.245 133 I C 2.308 178.179 176.117 -0.410 0.000 1.102 133 I CA 1.343 62.418 61.300 -0.375 0.000 1.385 133 I CB -0.396 37.411 38.000 -0.322 0.000 1.064 133 I HN 0.321 nan 8.210 nan 0.000 0.414 134 E N -0.068 119.997 120.200 -0.225 0.000 2.085 134 E HA -0.297 4.037 4.350 -0.027 0.000 0.194 134 E C 1.882 178.395 176.600 -0.146 0.000 0.994 134 E CA 1.729 58.033 56.400 -0.159 0.000 0.801 134 E CB -0.288 29.377 29.700 -0.059 0.000 0.743 134 E HN 0.558 nan 8.360 nan 0.000 0.453 135 W N 1.664 122.815 121.300 -0.248 0.000 2.333 135 W HA -0.250 4.404 4.660 -0.010 0.000 0.316 135 W C 2.385 178.541 176.519 -0.606 0.000 1.215 135 W CA 2.259 59.467 57.345 -0.228 0.000 1.278 135 W CB -0.683 28.816 29.460 0.065 0.000 1.154 135 W HN 0.021 nan 8.180 nan 0.000 0.486 136 A N 0.378 122.538 122.820 -1.100 0.000 1.883 136 A HA -0.205 4.099 4.320 -0.027 0.000 0.217 136 A C 2.201 178.884 177.584 -1.502 0.000 1.186 136 A CA 2.103 52.856 52.037 -2.140 0.000 0.624 136 A CB -1.197 16.443 19.000 -2.267 0.000 0.822 136 A HN 0.414 nan 8.150 nan 0.000 0.444 137 L N -0.797 119.894 121.223 -0.887 0.000 2.131 137 L HA -0.097 4.228 4.340 -0.027 0.000 0.210 137 L C 2.488 179.146 176.870 -0.353 0.000 1.092 137 L CA 0.915 55.485 54.840 -0.450 0.000 0.759 137 L CB -0.502 41.390 42.059 -0.278 0.000 0.903 137 L HN 0.500 nan 8.230 nan 0.000 0.435 138 G N -1.251 107.321 108.800 -0.380 0.000 3.026 138 G HA2 0.260 4.204 3.960 -0.027 0.000 0.208 138 G HA3 0.260 4.204 3.960 -0.027 0.000 0.208 138 G C 1.127 175.880 174.900 -0.245 0.000 1.169 138 G CA 0.434 45.392 45.100 -0.237 0.000 0.788 138 G HN 0.507 nan 8.290 nan 0.000 0.533 139 G N -0.489 108.079 108.800 -0.388 0.000 2.130 139 G HA2 -0.176 3.768 3.960 -0.027 0.000 0.216 139 G HA3 -0.176 3.768 3.960 -0.027 0.000 0.216 139 G C 0.464 175.276 174.900 -0.147 0.000 0.999 139 G CA -0.220 44.756 45.100 -0.208 0.000 0.686 139 G HN 0.870 nan 8.290 nan 0.000 0.515 140 F N -1.215 118.398 119.950 -0.562 0.000 3.074 140 F HA -0.211 4.298 4.527 -0.030 0.000 0.287 140 F C 1.119 176.819 175.800 -0.166 0.000 0.932 140 F CA 1.098 58.564 58.000 -0.889 0.000 0.995 140 F CB -1.728 36.784 39.000 -0.812 0.000 0.966 140 F HN 0.419 nan 8.300 nan 0.000 0.721 141 Q N 1.658 121.512 119.800 0.090 0.000 2.352 141 Q HA 0.137 4.461 4.340 -0.027 0.000 0.260 141 Q C -1.155 175.041 176.000 0.327 0.000 0.976 141 Q CA -1.136 54.778 55.803 0.185 0.000 0.881 141 Q CB 0.562 29.357 28.738 0.095 0.000 1.235 141 Q HN 0.106 nan 8.270 nan 0.000 0.419 142 P HA -0.031 nan 4.420 nan 0.000 0.245 142 P C 0.980 178.347 177.300 0.111 0.000 1.203 142 P CA 0.557 63.724 63.100 0.112 0.000 0.792 142 P CB 0.428 32.163 31.700 0.059 0.000 0.997 143 S N -0.648 115.149 115.700 0.161 0.000 2.383 143 S HA 0.180 4.634 4.470 -0.027 0.000 0.227 143 S C 1.361 176.015 174.600 0.090 0.000 1.026 143 S CA 0.844 59.117 58.200 0.121 0.000 0.981 143 S CB -1.583 61.710 63.200 0.155 0.000 0.818 143 S HN 0.431 nan 8.310 nan 0.000 0.472 144 G N 1.510 110.378 108.800 0.114 0.000 2.782 144 G HA2 -0.154 3.790 3.960 -0.027 0.000 0.228 144 G HA3 -0.154 3.790 3.960 -0.027 0.000 0.228 144 G C -1.930 172.962 174.900 -0.013 0.000 1.372 144 G CA -0.341 44.799 45.100 0.068 0.000 0.862 144 G HN 0.273 nan 8.290 nan 0.000 0.547 145 P HA -0.080 nan 4.420 nan 0.000 0.218 145 P C 1.812 179.025 177.300 -0.145 0.000 1.146 145 P CA 1.705 64.680 63.100 -0.208 0.000 0.813 145 P CB 0.053 31.682 31.700 -0.119 0.000 0.778 146 K N 0.107 120.468 120.400 -0.066 0.000 2.147 146 K HA -0.087 4.217 4.320 -0.027 0.000 0.205 146 K C 2.009 178.593 176.600 -0.027 0.000 1.049 146 K CA 1.731 57.994 56.287 -0.039 0.000 0.936 146 K CB -1.044 31.447 32.500 -0.015 0.000 0.722 146 K HN 0.144 nan 8.250 nan 0.000 0.446 147 G N 0.870 109.664 108.800 -0.010 0.000 2.598 147 G HA2 -0.098 3.846 3.960 -0.027 0.000 0.215 147 G HA3 -0.098 3.846 3.960 -0.027 0.000 0.215 147 G C 1.345 176.256 174.900 0.018 0.000 1.131 147 G CA 0.106 45.225 45.100 0.031 0.000 0.785 147 G HN 0.252 nan 8.290 nan 0.000 0.539 148 L N -0.128 121.057 121.223 -0.063 0.000 2.567 148 L HA 0.241 4.565 4.340 -0.027 0.000 0.225 148 L C 0.839 177.685 176.870 -0.041 0.000 1.119 148 L CA -0.088 54.701 54.840 -0.084 0.000 0.871 148 L CB -0.075 41.824 42.059 -0.266 0.000 1.036 148 L HN 0.170 nan 8.230 nan 0.000 0.459 149 E N 1.368 121.551 120.200 -0.030 0.000 2.383 149 E HA 0.135 4.469 4.350 -0.027 0.000 0.264 149 E C -2.128 174.478 176.600 0.010 0.000 1.050 149 E CA -2.010 54.383 56.400 -0.011 0.000 0.896 149 E CB 0.190 29.882 29.700 -0.014 0.000 0.982 149 E HN -0.068 nan 8.360 nan 0.000 0.424 150 P HA 0.003 nan 4.420 nan 0.000 0.266 150 P C -2.126 175.189 177.300 0.025 0.000 1.195 150 P CA -0.654 62.464 63.100 0.030 0.000 0.768 150 P CB -0.184 31.539 31.700 0.038 0.000 0.838 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.112 63.100 0.021 0.000 0.800 151 P CB 0.000 31.712 31.700 0.020 0.000 0.726