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 1nji_1_M DATA FIRST_RESID 1 DATA SEQUENCE TSKKKRQRGS RTHGGGSHKN RRGAGHRGGR GDAGRDKHEF HNHEPLGKSG DATA SEQUENCE FKRPQKVQEE AATIDVREID ENVTLLAADD VAEXXXXXFR VDVRDVVEEA DATA SEQUENCE DDADYVKVLG AGQVRHELTL IADDFSEGAR EKVEGAGGSV ELTDLGEERQ 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.696 174.700 -0.007 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 1 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 2 S N 1.660 117.356 115.700 -0.007 0.000 2.713 2 S HA 0.541 5.011 4.470 -0.000 0.000 0.283 2 S C 1.366 175.960 174.600 -0.011 0.000 1.161 2 S CA -0.884 57.312 58.200 -0.006 0.000 0.999 2 S CB 1.884 65.082 63.200 -0.002 0.000 1.039 2 S HN 0.809 nan 8.310 nan 0.000 0.548 3 K N 1.044 121.438 120.400 -0.010 0.000 2.009 3 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 3 K C 1.984 178.569 176.600 -0.023 0.000 1.049 3 K CA 1.499 57.776 56.287 -0.016 0.000 0.929 3 K CB -0.346 32.149 32.500 -0.007 0.000 0.714 3 K HN 0.638 nan 8.250 nan 0.000 0.440 4 K N 0.608 121.004 120.400 -0.007 0.000 2.034 4 K HA -0.236 4.084 4.320 -0.000 0.000 0.214 4 K C 2.159 178.746 176.600 -0.022 0.000 1.051 4 K CA 1.875 58.162 56.287 -0.000 0.000 0.931 4 K CB -0.191 32.322 32.500 0.023 0.000 0.715 4 K HN -0.023 nan 8.250 nan 0.000 0.446 5 K N 1.367 121.758 120.400 -0.015 0.000 2.218 5 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 5 K C 1.613 178.190 176.600 -0.039 0.000 1.046 5 K CA 1.458 57.734 56.287 -0.019 0.000 0.933 5 K CB -0.024 32.469 32.500 -0.011 0.000 0.728 5 K HN 0.077 nan 8.250 nan 0.000 0.454 6 R N -0.378 120.091 120.500 -0.052 0.000 2.310 6 R HA 0.063 4.403 4.340 -0.000 0.000 0.202 6 R C 1.536 177.766 176.300 -0.116 0.000 0.933 6 R CA 0.152 56.212 56.100 -0.066 0.000 1.054 6 R CB 0.195 30.466 30.300 -0.050 0.000 0.985 6 R HN 0.218 nan 8.270 nan 0.000 0.489 7 Q N 0.575 120.261 119.800 -0.190 0.000 2.224 7 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 7 Q C 0.396 176.173 176.000 -0.372 0.000 0.970 7 Q CA 0.808 56.367 55.803 -0.408 0.000 0.865 7 Q CB 0.014 28.274 28.738 -0.796 0.000 0.922 7 Q HN 0.091 nan 8.270 nan 0.000 0.445 8 R N 0.655 121.047 120.500 -0.179 0.000 2.488 8 R HA 0.095 4.435 4.340 -0.000 0.000 0.317 8 R C 0.977 177.249 176.300 -0.047 0.000 0.941 8 R CA 1.099 57.163 56.100 -0.060 0.000 1.076 8 R CB -0.390 29.903 30.300 -0.012 0.000 0.917 8 R HN 0.520 nan 8.270 nan 0.000 0.407 9 G N 1.157 109.949 108.800 -0.013 0.000 2.218 9 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.216 9 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.216 9 G C 0.740 175.634 174.900 -0.010 0.000 0.994 9 G CA 0.343 45.438 45.100 -0.008 0.000 0.637 9 G HN 0.595 nan 8.290 nan 0.000 0.505 10 S N 0.198 115.880 115.700 -0.029 0.000 2.528 10 S HA 0.241 4.711 4.470 -0.000 0.000 0.219 10 S C 1.619 176.243 174.600 0.039 0.000 0.985 10 S CA 1.286 59.475 58.200 -0.018 0.000 0.914 10 S CB 0.230 63.385 63.200 -0.075 0.000 0.776 10 S HN 1.609 nan 8.310 nan 0.000 0.526 11 R N 0.468 121.018 120.500 0.084 0.000 1.384 11 R HA -0.289 4.051 4.340 -0.000 0.000 0.053 11 R C 1.246 177.650 176.300 0.174 0.000 0.951 11 R CA 2.681 58.847 56.100 0.109 0.000 1.970 11 R CB -2.724 27.604 30.300 0.045 0.000 0.294 11 R HN 0.648 nan 8.270 nan 0.000 0.723 12 T N -2.555 112.089 114.554 0.150 0.000 3.086 12 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 12 T C 0.408 175.243 174.700 0.224 0.000 1.074 12 T CA 0.531 62.723 62.100 0.153 0.000 0.988 12 T CB -0.288 68.641 68.868 0.102 0.000 0.988 12 T HN 0.613 nan 8.240 nan 0.000 0.530 13 H N 1.316 120.398 119.070 0.020 0.000 2.626 13 H HA -0.206 4.350 4.556 -0.000 0.000 0.317 13 H C 1.547 176.888 175.328 0.022 0.000 1.140 13 H CA 0.417 56.476 56.048 0.019 0.000 1.134 13 H CB -1.665 28.108 29.762 0.019 0.000 1.486 13 H HN 0.801 nan 8.280 nan 0.000 0.417 14 G N -1.094 107.762 108.800 0.093 0.000 2.175 14 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.265 14 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.265 14 G C 1.203 176.149 174.900 0.076 0.000 0.979 14 G CA 0.619 45.758 45.100 0.066 0.000 0.663 14 G HN 0.835 nan 8.290 nan 0.000 0.533 15 G N -0.468 108.387 108.800 0.090 0.000 2.920 15 G HA2 0.519 4.479 3.960 -0.000 0.000 0.208 15 G HA3 0.519 4.479 3.960 -0.000 0.000 0.208 15 G C 1.606 176.544 174.900 0.063 0.000 1.159 15 G CA 1.469 46.618 45.100 0.082 0.000 0.784 15 G HN 2.036 nan 8.290 nan 0.000 0.535 16 G N -0.135 108.700 108.800 0.058 0.000 2.498 16 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.251 16 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.251 16 G C 0.497 175.427 174.900 0.049 0.000 1.170 16 G CA 0.252 45.382 45.100 0.048 0.000 0.944 16 G HN 1.152 nan 8.290 nan 0.000 0.567 17 S N 0.915 116.638 115.700 0.039 0.000 2.558 17 S HA 0.216 4.686 4.470 -0.000 0.000 0.288 17 S C 1.688 176.320 174.600 0.055 0.000 1.318 17 S CA 0.935 59.168 58.200 0.054 0.000 1.056 17 S CB 0.307 63.521 63.200 0.023 0.000 0.853 17 S HN 1.589 nan 8.310 nan 0.000 0.505 18 H N 3.834 122.891 119.070 -0.022 0.000 2.563 18 H HA 0.174 4.730 4.556 -0.000 0.000 0.272 18 H C 0.899 176.194 175.328 -0.054 0.000 1.005 18 H CA 0.858 56.887 56.048 -0.032 0.000 1.171 18 H CB -0.037 29.714 29.762 -0.020 0.000 1.351 18 H HN 0.644 nan 8.280 nan 0.000 0.602 19 K N 0.135 120.278 120.400 -0.429 0.000 2.444 19 K HA 0.020 4.340 4.320 -0.000 0.000 0.193 19 K C 1.137 177.553 176.600 -0.305 0.000 1.024 19 K CA -0.058 55.954 56.287 -0.459 0.000 1.077 19 K CB 0.427 32.761 32.500 -0.277 0.000 0.833 19 K HN 0.254 nan 8.250 nan 0.000 0.517 20 N N 1.410 119.941 118.700 -0.282 0.000 2.124 20 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 20 N C 0.374 175.480 175.510 -0.673 0.000 1.050 20 N CA 0.850 53.632 53.050 -0.447 0.000 0.848 20 N CB -0.119 38.167 38.487 -0.336 0.000 1.027 20 N HN -0.004 nan 8.380 nan 0.000 0.435 21 R N 2.110 122.350 120.500 -0.434 0.000 3.491 21 R HA 0.057 4.397 4.340 -0.000 0.000 0.186 21 R C 0.687 176.888 176.300 -0.165 0.000 1.737 21 R CA 0.307 56.247 56.100 -0.267 0.000 1.218 21 R CB 0.045 30.294 30.300 -0.085 0.000 1.301 21 R HN 0.246 nan 8.270 nan 0.000 0.703 22 R N -0.375 120.021 120.500 -0.173 0.000 2.471 22 R HA 0.341 4.681 4.340 -0.000 0.000 0.113 22 R C 1.226 177.515 176.300 -0.019 0.000 1.392 22 R CA -0.280 55.768 56.100 -0.087 0.000 1.211 22 R CB -0.180 30.059 30.300 -0.101 0.000 1.102 22 R HN 0.407 nan 8.270 nan 0.000 0.430 23 G N -0.510 108.288 108.800 -0.002 0.000 2.546 23 G HA2 0.288 4.248 3.960 -0.000 0.000 0.239 23 G HA3 0.288 4.248 3.960 -0.000 0.000 0.239 23 G C 0.578 175.512 174.900 0.058 0.000 1.476 23 G CA 0.243 45.357 45.100 0.023 0.000 1.064 23 G HN 0.494 nan 8.290 nan 0.000 0.561 24 A N -0.915 121.934 122.820 0.048 0.000 2.172 24 A HA 0.180 4.500 4.320 -0.000 0.000 0.216 24 A C 2.447 180.073 177.584 0.070 0.000 1.154 24 A CA 1.826 53.898 52.037 0.058 0.000 0.701 24 A CB -0.845 18.181 19.000 0.043 0.000 0.789 24 A HN 0.938 nan 8.150 nan 0.000 0.465 25 G N -0.935 107.903 108.800 0.063 0.000 2.442 25 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 25 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 25 G C 1.442 176.405 174.900 0.106 0.000 1.141 25 G CA 1.347 46.482 45.100 0.058 0.000 0.763 25 G HN 0.710 nan 8.290 nan 0.000 0.554 26 H N 0.640 119.711 119.070 0.001 0.000 2.545 26 H HA 0.137 4.693 4.556 -0.000 0.000 0.282 26 H C 2.274 177.614 175.328 0.021 0.000 1.020 26 H CA 0.808 56.859 56.048 0.005 0.000 1.243 26 H CB 0.097 29.857 29.762 -0.003 0.000 1.377 26 H HN 0.326 nan 8.280 nan 0.000 0.581 27 R N -1.371 119.152 120.500 0.038 0.000 2.437 27 R HA 0.218 4.558 4.340 -0.000 0.000 0.257 27 R C 0.886 177.220 176.300 0.057 0.000 0.927 27 R CA 0.441 56.536 56.100 -0.010 0.000 1.078 27 R CB 0.759 31.068 30.300 0.014 0.000 1.161 27 R HN 0.337 nan 8.270 nan 0.000 0.529 28 G N 1.217 110.070 108.800 0.088 0.000 2.160 28 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.251 28 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.251 28 G C 0.346 175.389 174.900 0.237 0.000 1.008 28 G CA 0.156 45.358 45.100 0.170 0.000 0.724 28 G HN 0.756 nan 8.290 nan 0.000 0.514 29 G N -1.920 106.954 108.800 0.124 0.000 2.525 29 G HA2 0.352 4.312 3.960 -0.000 0.000 0.685 29 G HA3 0.352 4.312 3.960 -0.000 0.000 0.685 29 G C -0.447 174.496 174.900 0.072 0.000 1.285 29 G CA 0.092 45.255 45.100 0.104 0.000 0.849 29 G HN 0.955 nan 8.290 nan 0.000 0.653 30 R N 0.805 121.336 120.500 0.052 0.000 2.489 30 R HA 0.521 4.861 4.340 -0.000 0.000 0.287 30 R C 1.692 178.013 176.300 0.034 0.000 1.053 30 R CA 2.396 58.519 56.100 0.038 0.000 1.036 30 R CB 0.388 30.706 30.300 0.030 0.000 0.966 30 R HN 2.502 nan 8.270 nan 0.000 0.432 31 G N 3.094 111.912 108.800 0.030 0.000 2.611 31 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.301 31 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.301 31 G C 0.023 174.946 174.900 0.038 0.000 1.233 31 G CA 0.385 45.504 45.100 0.030 0.000 0.993 31 G HN 0.672 nan 8.290 nan 0.000 0.553 32 D N 2.367 122.789 120.400 0.037 0.000 2.344 32 D HA 0.437 5.077 4.640 -0.000 0.000 0.242 32 D C 1.417 177.695 176.300 -0.036 0.000 1.159 32 D CA 0.913 54.937 54.000 0.039 0.000 0.859 32 D CB -0.554 40.278 40.800 0.053 0.000 0.925 32 D HN 0.870 nan 8.370 nan 0.000 0.510 33 A N -0.304 122.509 122.820 -0.012 0.000 2.567 33 A HA 0.366 4.686 4.320 -0.000 0.000 0.240 33 A C 1.637 179.147 177.584 -0.123 0.000 1.053 33 A CA 0.815 52.842 52.037 -0.017 0.000 0.755 33 A CB 0.006 19.040 19.000 0.056 0.000 0.978 33 A HN 0.406 nan 8.150 nan 0.000 0.507 34 G N 2.334 111.034 108.800 -0.167 0.000 2.179 34 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.260 34 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.260 34 G C 0.819 175.472 174.900 -0.411 0.000 0.977 34 G CA 0.942 45.793 45.100 -0.415 0.000 0.641 34 G HN 1.621 nan 8.290 nan 0.000 0.533 35 R N 1.033 121.290 120.500 -0.405 0.000 2.371 35 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 35 R C 1.453 177.544 176.300 -0.348 0.000 1.132 35 R CA 2.111 57.804 56.100 -0.677 0.000 1.027 35 R CB -0.382 29.403 30.300 -0.858 0.000 0.848 35 R HN 0.502 nan 8.270 nan 0.000 0.479 36 D N -1.839 118.447 120.400 -0.190 0.000 2.500 36 D HA 0.118 4.758 4.640 -0.000 0.000 0.217 36 D C 0.544 176.814 176.300 -0.051 0.000 1.159 36 D CA -0.225 53.721 54.000 -0.090 0.000 0.828 36 D CB 0.329 41.079 40.800 -0.083 0.000 1.039 36 D HN 0.032 nan 8.370 nan 0.000 0.512 37 K N 0.461 120.836 120.400 -0.042 0.000 4.355 37 K HA 0.111 4.431 4.320 -0.000 0.000 0.265 37 K C 1.836 178.522 176.600 0.143 0.000 1.289 37 K CA 0.071 56.388 56.287 0.050 0.000 1.755 37 K CB -0.634 31.944 32.500 0.129 0.000 2.770 37 K HN 0.095 nan 8.250 nan 0.000 0.626 38 H N 1.477 120.599 119.070 0.087 0.000 2.524 38 H HA 0.128 4.684 4.556 -0.000 0.000 0.282 38 H C -0.225 175.159 175.328 0.093 0.000 1.016 38 H CA 0.814 56.926 56.048 0.106 0.000 1.270 38 H CB 0.184 29.988 29.762 0.070 0.000 1.394 38 H HN 0.336 nan 8.280 nan 0.000 0.568 39 E N 0.746 120.802 120.200 -0.240 0.000 3.385 39 E HA 0.102 4.452 4.350 -0.000 0.000 0.206 39 E C 0.209 176.714 176.600 -0.157 0.000 0.997 39 E CA -0.453 55.861 56.400 -0.145 0.000 1.278 39 E CB -0.058 29.558 29.700 -0.139 0.000 1.165 39 E HN 0.424 nan 8.360 nan 0.000 0.452 40 F N -0.112 119.687 119.950 -0.252 0.000 2.293 40 F HA 0.002 4.529 4.527 -0.000 0.000 0.300 40 F C 1.025 176.800 175.800 -0.040 0.000 1.086 40 F CA 0.206 58.080 58.000 -0.211 0.000 1.375 40 F CB -0.530 38.315 39.000 -0.258 0.000 1.045 40 F HN 0.007 nan 8.300 nan 0.000 0.516 41 H N 2.736 121.281 119.070 -0.874 0.000 3.125 41 H HA -0.034 4.522 4.556 -0.000 0.000 0.310 41 H C 0.382 175.625 175.328 -0.143 0.000 0.980 41 H CA 0.844 56.550 56.048 -0.570 0.000 1.422 41 H CB -0.474 28.956 29.762 -0.553 0.000 1.432 41 H HN 0.503 nan 8.280 nan 0.000 0.577 42 N N 1.399 120.120 118.700 0.036 0.000 2.754 42 N HA -0.200 4.540 4.740 -0.000 0.000 0.248 42 N C -1.051 174.394 175.510 -0.108 0.000 1.093 42 N CA 0.241 53.276 53.050 -0.025 0.000 0.699 42 N CB -1.078 37.361 38.487 -0.079 0.000 1.016 42 N HN 0.640 nan 8.380 nan 0.000 0.552 43 H N -0.017 119.059 119.070 0.010 0.000 2.600 43 H HA 0.315 4.871 4.556 -0.000 0.000 0.357 43 H C -0.375 174.969 175.328 0.028 0.000 1.106 43 H CA -0.626 55.429 56.048 0.011 0.000 1.193 43 H CB 1.153 30.921 29.762 0.011 0.000 1.594 43 H HN 0.093 nan 8.280 nan 0.000 0.526 44 E N 4.217 124.493 120.200 0.127 0.000 2.392 44 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 44 E C -1.901 174.755 176.600 0.094 0.000 1.024 44 E CA -1.603 54.848 56.400 0.085 0.000 0.903 44 E CB 0.404 30.135 29.700 0.051 0.000 0.963 44 E HN 0.438 nan 8.360 nan 0.000 0.432 45 P HA -0.060 nan 4.420 nan 0.000 0.269 45 P C -0.295 177.025 177.300 0.033 0.000 1.217 45 P CA 0.239 63.370 63.100 0.051 0.000 0.783 45 P CB 0.593 32.316 31.700 0.037 0.000 0.898 46 L N 0.571 121.803 121.223 0.016 0.000 2.464 46 L HA 0.549 4.889 4.340 -0.000 0.000 0.264 46 L C 1.284 178.158 176.870 0.007 0.000 1.199 46 L CA 0.591 55.434 54.840 0.006 0.000 0.818 46 L CB -0.299 41.754 42.059 -0.010 0.000 1.102 46 L HN 0.832 nan 8.230 nan 0.000 0.473 47 G N 0.943 109.747 108.800 0.007 0.000 2.357 47 G HA2 -0.000 3.959 3.960 -0.000 0.000 0.643 47 G HA3 -0.000 3.959 3.960 -0.000 0.000 0.643 47 G C -1.609 173.300 174.900 0.014 0.000 1.358 47 G CA -0.942 44.164 45.100 0.009 0.000 0.986 47 G HN 0.464 nan 8.290 nan 0.000 0.620 48 K N -0.510 119.900 120.400 0.016 0.000 2.156 48 K HA 0.799 5.119 4.320 -0.000 0.000 0.250 48 K C -0.463 176.153 176.600 0.028 0.000 0.955 48 K CA -0.693 55.607 56.287 0.022 0.000 0.855 48 K CB 1.973 34.487 32.500 0.024 0.000 1.101 48 K HN 0.633 nan 8.250 nan 0.000 0.434 49 S N 0.686 116.407 115.700 0.035 0.000 2.649 49 S HA 0.583 5.053 4.470 -0.000 0.000 0.274 49 S C -0.434 174.204 174.600 0.062 0.000 1.176 49 S CA 0.282 58.508 58.200 0.043 0.000 0.988 49 S CB 0.828 64.047 63.200 0.031 0.000 1.071 49 S HN 0.977 nan 8.310 nan 0.000 0.478 50 G N 3.482 112.342 108.800 0.100 0.000 2.697 50 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.240 50 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.240 50 G C -0.588 174.462 174.900 0.251 0.000 1.346 50 G CA 0.335 45.541 45.100 0.176 0.000 0.887 50 G HN 1.911 nan 8.290 nan 0.000 0.569 51 F N -2.171 117.780 119.950 0.002 0.000 2.692 51 F HA 0.913 5.440 4.527 -0.000 0.000 0.320 51 F C -0.536 175.265 175.800 0.001 0.000 1.123 51 F CA -1.444 56.556 58.000 0.001 0.000 0.961 51 F CB 1.521 40.522 39.000 0.002 0.000 1.383 51 F HN 0.589 nan 8.300 nan 0.000 0.483 52 K N 1.480 121.786 120.400 -0.156 0.000 2.378 52 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 52 K C -1.161 175.373 176.600 -0.110 0.000 0.931 52 K CA -0.986 55.144 56.287 -0.262 0.000 0.794 52 K CB 2.718 35.157 32.500 -0.102 0.000 1.181 52 K HN 0.606 nan 8.250 nan 0.000 0.425 53 R N 2.264 122.666 120.500 -0.165 0.000 2.459 53 R HA 0.264 4.604 4.340 -0.000 0.000 0.281 53 R C -2.190 174.111 176.300 0.002 0.000 1.050 53 R CA -1.841 54.262 56.100 0.005 0.000 1.055 53 R CB 0.358 30.657 30.300 -0.002 0.000 1.045 53 R HN 0.411 nan 8.270 nan 0.000 0.495 54 P HA -0.098 nan 4.420 nan 0.000 0.262 54 P C -0.213 177.087 177.300 0.000 0.000 1.182 54 P CA 0.356 63.466 63.100 0.017 0.000 0.761 54 P CB 0.644 32.359 31.700 0.026 0.000 0.795 55 Q N 2.654 122.449 119.800 -0.008 0.000 2.197 55 Q HA -0.224 4.116 4.340 -0.000 0.000 0.211 55 Q C 1.450 177.443 176.000 -0.012 0.000 0.993 55 Q CA 2.019 57.813 55.803 -0.016 0.000 0.883 55 Q CB -0.387 28.342 28.738 -0.015 0.000 0.916 55 Q HN 0.635 nan 8.270 nan 0.000 0.418 56 K N -0.309 120.088 120.400 -0.004 0.000 2.504 56 K HA 0.137 4.457 4.320 -0.000 0.000 0.199 56 K C 0.567 177.169 176.600 0.004 0.000 1.028 56 K CA 0.174 56.460 56.287 -0.002 0.000 1.164 56 K CB 0.689 33.190 32.500 0.001 0.000 0.877 56 K HN -0.054 nan 8.250 nan 0.000 0.508 57 V N 0.698 120.615 119.914 0.005 0.000 3.346 57 V HA 0.084 4.204 4.120 -0.000 0.000 0.309 57 V C -0.146 175.954 176.094 0.008 0.000 1.457 57 V CA -0.271 62.038 62.300 0.014 0.000 1.069 57 V CB 0.101 31.939 31.823 0.024 0.000 0.944 57 V HN 0.322 nan 8.190 nan 0.000 0.449 58 Q N 0.869 120.665 119.800 -0.006 0.000 2.256 58 Q HA 0.528 4.868 4.340 -0.000 0.000 0.257 58 Q C -0.608 175.376 176.000 -0.026 0.000 0.936 58 Q CA -0.170 55.623 55.803 -0.018 0.000 0.903 58 Q CB 2.161 30.879 28.738 -0.034 0.000 1.263 58 Q HN 0.469 nan 8.270 nan 0.000 0.440 59 E N 1.613 121.795 120.200 -0.031 0.000 2.183 59 E HA 0.190 4.540 4.350 -0.000 0.000 0.271 59 E C -1.093 175.427 176.600 -0.132 0.000 0.919 59 E CA -0.430 55.932 56.400 -0.062 0.000 0.781 59 E CB 1.760 31.456 29.700 -0.006 0.000 1.140 59 E HN 0.394 nan 8.360 nan 0.000 0.402 60 E N 2.403 122.489 120.200 -0.190 0.000 2.102 60 E HA 0.410 4.760 4.350 -0.000 0.000 0.263 60 E C -1.325 175.051 176.600 -0.374 0.000 0.894 60 E CA -0.667 55.602 56.400 -0.217 0.000 0.746 60 E CB 0.978 30.592 29.700 -0.143 0.000 1.129 60 E HN 0.565 nan 8.360 nan 0.000 0.416 61 A N 3.386 125.928 122.820 -0.463 0.000 2.409 61 A HA 0.566 4.886 4.320 -0.000 0.000 0.262 61 A C -0.006 177.404 177.584 -0.289 0.000 1.113 61 A CA -0.085 51.569 52.037 -0.639 0.000 0.790 61 A CB 0.801 19.493 19.000 -0.514 0.000 1.046 61 A HN 0.658 nan 8.150 nan 0.000 0.496 62 A N 3.086 125.770 122.820 -0.226 0.000 2.279 62 A HA 0.600 4.920 4.320 -0.000 0.000 0.306 62 A C 0.675 178.220 177.584 -0.065 0.000 1.300 62 A CA 0.213 52.183 52.037 -0.111 0.000 0.925 62 A CB -0.351 18.600 19.000 -0.082 0.000 1.152 62 A HN 1.349 nan 8.150 nan 0.000 0.544 63 T N 0.256 114.778 114.554 -0.054 0.000 2.952 63 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 63 T C -0.252 174.429 174.700 -0.032 0.000 1.024 63 T CA -0.719 61.359 62.100 -0.036 0.000 1.029 63 T CB 1.284 70.136 68.868 -0.026 0.000 1.094 63 T HN 0.933 nan 8.240 nan 0.000 0.515 64 I N 0.150 120.703 120.570 -0.028 0.000 2.785 64 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 64 I C -1.816 174.296 176.117 -0.009 0.000 1.446 64 I CA -0.795 60.493 61.300 -0.019 0.000 1.028 64 I CB 2.210 40.197 38.000 -0.021 0.000 1.349 64 I HN 0.684 nan 8.210 nan 0.000 0.438 65 D N 5.567 125.966 120.400 -0.000 0.000 2.175 65 D HA 0.216 4.856 4.640 -0.000 0.000 0.248 65 D C 1.332 177.643 176.300 0.019 0.000 1.047 65 D CA -0.178 53.828 54.000 0.011 0.000 0.883 65 D CB 2.498 43.304 40.800 0.009 0.000 1.180 65 D HN 0.479 nan 8.370 nan 0.000 0.438 66 V N 2.268 122.202 119.914 0.035 0.000 2.370 66 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 66 V C 2.278 178.388 176.094 0.027 0.000 1.068 66 V CA 1.992 64.318 62.300 0.043 0.000 1.061 66 V CB -0.742 31.114 31.823 0.055 0.000 0.656 66 V HN 0.645 nan 8.190 nan 0.000 0.455 67 R N 0.710 121.221 120.500 0.018 0.000 2.133 67 R HA -0.279 4.061 4.340 -0.000 0.000 0.247 67 R C 2.437 178.741 176.300 0.006 0.000 1.151 67 R CA 2.370 58.476 56.100 0.010 0.000 0.971 67 R CB -0.472 29.831 30.300 0.006 0.000 0.866 67 R HN 0.798 nan 8.270 nan 0.000 0.447 68 E N 0.279 120.481 120.200 0.004 0.000 2.046 68 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 68 E C 2.085 178.680 176.600 -0.008 0.000 0.982 68 E CA 1.305 57.703 56.400 -0.004 0.000 0.800 68 E CB -0.056 29.640 29.700 -0.006 0.000 0.756 68 E HN 0.447 nan 8.360 nan 0.000 0.449 69 I N 1.131 121.700 120.570 -0.002 0.000 2.099 69 I HA -0.296 3.874 4.170 -0.000 0.000 0.239 69 I C 2.380 178.480 176.117 -0.029 0.000 1.066 69 I CA 1.840 63.133 61.300 -0.011 0.000 1.324 69 I CB -0.464 37.543 38.000 0.011 0.000 1.037 69 I HN 0.176 nan 8.210 nan 0.000 0.401 70 D N 0.850 121.253 120.400 0.004 0.000 2.133 70 D HA -0.232 4.408 4.640 -0.000 0.000 0.195 70 D C 1.989 178.314 176.300 0.041 0.000 0.997 70 D CA 1.351 55.377 54.000 0.045 0.000 0.840 70 D CB 0.023 40.865 40.800 0.070 0.000 0.947 70 D HN 0.326 nan 8.370 nan 0.000 0.452 71 E N -0.820 119.388 120.200 0.013 0.000 2.472 71 E HA -0.060 4.290 4.350 -0.000 0.000 0.200 71 E C 0.313 176.900 176.600 -0.023 0.000 1.046 71 E CA 0.419 56.824 56.400 0.009 0.000 0.871 71 E CB 0.081 29.782 29.700 0.001 0.000 0.806 71 E HN 0.398 nan 8.360 nan 0.000 0.533 72 N N 0.147 118.810 118.700 -0.062 0.000 2.377 72 N HA 0.015 4.755 4.740 -0.000 0.000 0.259 72 N C 1.300 176.709 175.510 -0.169 0.000 1.332 72 N CA 0.197 53.194 53.050 -0.089 0.000 0.877 72 N CB 1.255 39.709 38.487 -0.056 0.000 1.299 72 N HN 0.003 nan 8.380 nan 0.000 0.501 73 V N -0.613 119.117 119.914 -0.307 0.000 2.261 73 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 73 V C 2.673 178.454 176.094 -0.521 0.000 1.047 73 V CA 2.336 64.288 62.300 -0.579 0.000 1.015 73 V CB -1.728 29.384 31.823 -1.185 0.000 0.642 73 V HN 0.307 nan 8.190 nan 0.000 0.446 74 T N 0.299 114.586 114.554 -0.446 0.000 2.720 74 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 74 T C 1.932 176.595 174.700 -0.062 0.000 1.037 74 T CA 2.151 64.158 62.100 -0.155 0.000 1.144 74 T CB -0.957 67.864 68.868 -0.078 0.000 0.864 74 T HN 0.512 nan 8.240 nan 0.000 0.444 75 L N 0.156 121.330 121.223 -0.082 0.000 2.275 75 L HA 0.185 4.525 4.340 -0.000 0.000 0.215 75 L C 1.733 178.585 176.870 -0.031 0.000 1.119 75 L CA 0.727 55.542 54.840 -0.042 0.000 0.790 75 L CB -0.783 41.251 42.059 -0.042 0.000 0.919 75 L HN 0.267 nan 8.230 nan 0.000 0.443 76 L N 0.798 121.992 121.223 -0.049 0.000 2.955 76 L HA 0.177 4.517 4.340 -0.000 0.000 0.238 76 L C 2.056 178.938 176.870 0.019 0.000 1.359 76 L CA -0.471 54.357 54.840 -0.020 0.000 1.214 76 L CB -0.188 41.849 42.059 -0.036 0.000 1.600 76 L HN 0.124 nan 8.230 nan 0.000 0.442 77 A N 0.789 123.626 122.820 0.027 0.000 1.997 77 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 77 A C 2.007 179.618 177.584 0.045 0.000 1.172 77 A CA 1.742 53.809 52.037 0.050 0.000 0.645 77 A CB -0.197 18.824 19.000 0.035 0.000 0.813 77 A HN 0.542 nan 8.150 nan 0.000 0.454 78 A N -0.315 122.523 122.820 0.030 0.000 2.728 78 A HA 0.397 4.716 4.320 -0.000 0.000 0.258 78 A C -0.349 177.254 177.584 0.032 0.000 1.454 78 A CA 0.003 52.056 52.037 0.026 0.000 1.146 78 A CB -0.271 18.739 19.000 0.016 0.000 0.985 78 A HN 0.350 nan 8.150 nan 0.000 0.603 79 D N 0.270 120.699 120.400 0.049 0.000 2.861 79 D HA 0.138 4.778 4.640 -0.000 0.000 0.216 79 D C -1.518 174.836 176.300 0.090 0.000 1.323 79 D CA -0.435 53.601 54.000 0.060 0.000 0.917 79 D CB 1.078 41.911 40.800 0.054 0.000 1.582 79 D HN 0.164 nan 8.370 nan 0.000 0.576 80 D N 0.512 120.951 120.400 0.066 0.000 3.794 80 D HA -0.083 4.557 4.640 -0.000 0.000 0.141 80 D C -0.348 175.991 176.300 0.066 0.000 0.967 80 D CA 1.168 55.200 54.000 0.054 0.000 0.585 80 D CB 0.550 41.378 40.800 0.046 0.000 1.063 80 D HN -0.052 nan 8.370 nan 0.000 0.520 81 V N 1.083 120.985 119.914 -0.020 0.000 2.735 81 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 81 V C 0.501 176.499 176.094 -0.160 0.000 1.061 81 V CA -0.265 61.934 62.300 -0.168 0.000 0.913 81 V CB 1.653 33.337 31.823 -0.232 0.000 1.005 81 V HN 0.786 nan 8.190 nan 0.000 0.428 82 A N 2.580 125.273 122.820 -0.211 0.000 4.208 82 A HA 0.931 5.250 4.320 -0.000 0.000 0.243 82 A C 0.308 177.807 177.584 -0.141 0.000 0.946 82 A CA 0.270 52.228 52.037 -0.131 0.000 0.652 82 A CB -0.137 18.824 19.000 -0.066 0.000 1.617 82 A HN 1.163 nan 8.150 nan 0.000 0.824 90 R N 2.011 122.629 120.500 0.196 0.000 2.483 90 R HA 0.806 5.146 4.340 -0.000 0.000 0.303 90 R C -2.359 174.009 176.300 0.114 0.000 0.987 90 R CA -0.561 55.612 56.100 0.122 0.000 0.881 90 R CB 2.052 32.394 30.300 0.070 0.000 1.177 90 R HN 0.669 nan 8.270 nan 0.000 0.451 91 V N 4.011 123.988 119.914 0.104 0.000 2.656 91 V HA 0.298 4.418 4.120 -0.000 0.000 0.307 91 V C -1.089 175.051 176.094 0.076 0.000 1.051 91 V CA -0.763 61.585 62.300 0.080 0.000 0.893 91 V CB 1.984 33.844 31.823 0.062 0.000 0.999 91 V HN 0.786 nan 8.190 nan 0.000 0.426 92 D N 5.106 125.542 120.400 0.061 0.000 2.393 92 D HA 0.164 4.804 4.640 -0.000 0.000 0.232 92 D C 1.173 177.498 176.300 0.042 0.000 1.192 92 D CA 0.014 54.049 54.000 0.057 0.000 0.882 92 D CB 1.794 42.620 40.800 0.045 0.000 1.038 92 D HN 0.396 nan 8.370 nan 0.000 0.499 93 V N 5.584 125.524 119.914 0.044 0.000 2.317 93 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 93 V C 2.524 178.620 176.094 0.002 0.000 1.065 93 V CA 1.808 64.117 62.300 0.015 0.000 1.049 93 V CB -0.552 31.261 31.823 -0.017 0.000 0.651 93 V HN 0.594 nan 8.190 nan 0.000 0.450 94 R N 0.130 120.632 120.500 0.005 0.000 2.154 94 R HA -0.192 4.148 4.340 -0.000 0.000 0.248 94 R C 1.860 178.163 176.300 0.005 0.000 1.155 94 R CA 1.773 57.876 56.100 0.004 0.000 0.979 94 R CB -0.411 29.897 30.300 0.012 0.000 0.869 94 R HN 0.623 nan 8.270 nan 0.000 0.452 95 D N -0.558 119.848 120.400 0.010 0.000 2.348 95 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 95 D C 1.581 177.883 176.300 0.004 0.000 0.998 95 D CA 0.648 54.653 54.000 0.009 0.000 0.873 95 D CB 0.462 41.271 40.800 0.015 0.000 0.925 95 D HN 0.093 nan 8.370 nan 0.000 0.524 96 V N 0.555 120.470 119.914 0.002 0.000 2.403 96 V HA -0.030 4.090 4.120 -0.000 0.000 0.239 96 V C 1.253 177.342 176.094 -0.008 0.000 1.041 96 V CA 0.336 62.634 62.300 -0.003 0.000 1.051 96 V CB -0.049 31.773 31.823 -0.002 0.000 0.704 96 V HN -0.098 nan 8.190 nan 0.000 0.472 97 V N 2.089 121.996 119.914 -0.011 0.000 2.599 97 V HA 0.004 4.124 4.120 -0.000 0.000 0.300 97 V C 0.442 176.525 176.094 -0.017 0.000 1.034 97 V CA 0.137 62.427 62.300 -0.017 0.000 1.115 97 V CB -0.178 31.631 31.823 -0.023 0.000 0.934 97 V HN 0.514 nan 8.190 nan 0.000 0.485 98 E N 3.151 123.340 120.200 -0.018 0.000 2.345 98 E HA 0.337 4.687 4.350 -0.000 0.000 0.259 98 E C 0.423 177.009 176.600 -0.024 0.000 1.117 98 E CA -0.277 56.112 56.400 -0.018 0.000 0.913 98 E CB 0.385 30.075 29.700 -0.017 0.000 1.057 98 E HN 0.773 nan 8.360 nan 0.000 0.432 99 E N -0.942 119.244 120.200 -0.024 0.000 3.286 99 E HA -0.287 4.063 4.350 -0.000 0.000 0.292 99 E C 0.240 176.819 176.600 -0.035 0.000 0.928 99 E CA 0.535 56.917 56.400 -0.030 0.000 0.982 99 E CB -1.588 28.090 29.700 -0.037 0.000 1.500 99 E HN 0.517 nan 8.360 nan 0.000 0.441 100 A N 0.123 122.927 122.820 -0.026 0.000 2.276 100 A HA -0.039 4.281 4.320 -0.000 0.000 0.212 100 A C 1.325 178.898 177.584 -0.018 0.000 1.230 100 A CA 0.782 52.805 52.037 -0.024 0.000 0.844 100 A CB 0.144 19.135 19.000 -0.014 0.000 0.860 100 A HN 0.294 nan 8.150 nan 0.000 0.486 101 D N -0.035 120.352 120.400 -0.021 0.000 2.840 101 D HA -0.070 4.570 4.640 -0.000 0.000 0.277 101 D C 0.430 176.716 176.300 -0.022 0.000 1.066 101 D CA 0.741 54.732 54.000 -0.016 0.000 0.979 101 D CB -0.352 40.440 40.800 -0.012 0.000 1.157 101 D HN 0.627 nan 8.370 nan 0.000 0.466 102 D N 1.438 121.821 120.400 -0.029 0.000 2.346 102 D HA 0.150 4.790 4.640 -0.000 0.000 0.248 102 D C 0.120 176.388 176.300 -0.053 0.000 1.173 102 D CA -0.052 53.927 54.000 -0.035 0.000 0.878 102 D CB 0.151 40.932 40.800 -0.033 0.000 0.919 102 D HN -0.050 nan 8.370 nan 0.000 0.513 103 A N 0.280 123.065 122.820 -0.059 0.000 2.337 103 A HA 0.208 4.528 4.320 -0.000 0.000 0.329 103 A C 0.701 178.229 177.584 -0.094 0.000 1.146 103 A CA -0.700 51.276 52.037 -0.101 0.000 0.800 103 A CB 1.558 20.494 19.000 -0.107 0.000 1.220 103 A HN -0.036 nan 8.150 nan 0.000 0.472 104 D N -0.165 120.138 120.400 -0.162 0.000 2.312 104 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 104 D C -0.532 175.785 176.300 0.029 0.000 0.964 104 D CA 1.673 55.619 54.000 -0.090 0.000 0.877 104 D CB 0.055 40.781 40.800 -0.124 0.000 0.924 104 D HN 0.584 nan 8.370 nan 0.000 0.515 105 Y N -3.749 116.534 120.300 -0.030 0.000 2.823 105 Y HA 0.293 4.843 4.550 -0.000 0.000 0.377 105 Y C -1.857 174.009 175.900 -0.057 0.000 1.158 105 Y CA -1.468 56.608 58.100 -0.039 0.000 1.269 105 Y CB 0.304 38.741 38.460 -0.037 0.000 1.444 105 Y HN -0.335 nan 8.280 nan 0.000 0.497 106 V N 2.941 122.993 119.914 0.230 0.000 2.394 106 V HA 0.547 4.667 4.120 -0.000 0.000 0.282 106 V C -0.249 175.886 176.094 0.069 0.000 1.031 106 V CA -0.686 61.668 62.300 0.089 0.000 0.881 106 V CB 1.276 33.100 31.823 0.002 0.000 0.982 106 V HN 0.743 nan 8.190 nan 0.000 0.451 107 K N 3.738 124.155 120.400 0.029 0.000 2.345 107 K HA 0.677 4.997 4.320 -0.000 0.000 0.255 107 K C -1.480 175.032 176.600 -0.147 0.000 0.934 107 K CA -0.582 55.663 56.287 -0.069 0.000 0.801 107 K CB 2.170 34.731 32.500 0.102 0.000 1.137 107 K HN 0.467 nan 8.250 nan 0.000 0.424 108 V N 6.053 125.786 119.914 -0.302 0.000 2.407 108 V HA 0.314 4.434 4.120 -0.000 0.000 0.278 108 V C 0.051 176.126 176.094 -0.031 0.000 1.037 108 V CA -0.631 61.571 62.300 -0.165 0.000 0.900 108 V CB 0.980 32.692 31.823 -0.186 0.000 0.983 108 V HN 0.699 nan 8.190 nan 0.000 0.459 109 L N 3.524 124.751 121.223 0.006 0.000 2.358 109 L HA 0.668 5.007 4.340 -0.000 0.000 0.268 109 L C 1.084 177.984 176.870 0.050 0.000 1.032 109 L CA -0.509 54.350 54.840 0.032 0.000 0.805 109 L CB 1.405 43.474 42.059 0.017 0.000 1.253 109 L HN 0.715 nan 8.230 nan 0.000 0.452 110 G N 0.860 109.691 108.800 0.051 0.000 4.464 110 G HA2 0.518 4.478 3.960 -0.000 0.000 0.297 110 G HA3 0.518 4.478 3.960 -0.000 0.000 0.297 110 G C -0.174 174.745 174.900 0.032 0.000 1.342 110 G CA -0.079 45.050 45.100 0.049 0.000 1.335 110 G HN 0.601 nan 8.290 nan 0.000 0.609 111 A N 0.441 123.275 122.820 0.024 0.000 2.276 111 A HA 0.939 5.259 4.320 -0.000 0.000 0.316 111 A C 0.839 178.430 177.584 0.013 0.000 1.229 111 A CA 0.278 52.325 52.037 0.016 0.000 0.851 111 A CB 0.688 19.695 19.000 0.011 0.000 1.165 111 A HN 1.960 nan 8.150 nan 0.000 0.513 112 G N 1.533 110.338 108.800 0.009 0.000 2.526 112 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.250 112 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.250 112 G C -0.550 174.352 174.900 0.003 0.000 1.289 112 G CA -0.232 44.871 45.100 0.004 0.000 0.947 112 G HN 0.977 nan 8.290 nan 0.000 0.517 113 Q N -1.639 118.159 119.800 -0.004 0.000 2.194 113 Q HA 0.725 5.065 4.340 -0.000 0.000 0.245 113 Q C -0.525 175.467 176.000 -0.013 0.000 0.993 113 Q CA -0.917 54.879 55.803 -0.012 0.000 0.930 113 Q CB 2.435 31.157 28.738 -0.026 0.000 1.238 113 Q HN 0.754 nan 8.270 nan 0.000 0.486 114 V N 1.373 121.273 119.914 -0.023 0.000 2.462 114 V HA 0.306 4.426 4.120 -0.000 0.000 0.288 114 V C -0.244 175.803 176.094 -0.079 0.000 1.020 114 V CA -0.608 61.678 62.300 -0.023 0.000 0.857 114 V CB 1.205 33.037 31.823 0.015 0.000 1.013 114 V HN 0.699 nan 8.190 nan 0.000 0.431 115 R N 2.068 122.445 120.500 -0.204 0.000 2.388 115 R HA 0.352 4.692 4.340 -0.000 0.000 0.247 115 R C -0.014 175.963 176.300 -0.538 0.000 0.931 115 R CA -0.037 55.846 56.100 -0.360 0.000 1.082 115 R CB 0.197 30.236 30.300 -0.436 0.000 1.135 115 R HN 0.677 nan 8.270 nan 0.000 0.525 116 H N 0.482 119.573 119.070 0.036 0.000 2.946 116 H HA 0.181 4.737 4.556 -0.000 0.000 0.365 116 H C -0.614 174.771 175.328 0.096 0.000 1.197 116 H CA -1.035 55.064 56.048 0.086 0.000 1.131 116 H CB 1.383 31.190 29.762 0.075 0.000 1.849 116 H HN 0.114 nan 8.280 nan 0.000 0.555 117 E N 2.146 122.513 120.200 0.278 0.000 2.152 117 E HA 0.450 4.800 4.350 -0.000 0.000 0.285 117 E C -0.531 176.199 176.600 0.217 0.000 1.043 117 E CA -0.324 56.182 56.400 0.178 0.000 0.839 117 E CB 0.919 30.695 29.700 0.127 0.000 1.069 117 E HN 0.221 nan 8.360 nan 0.000 0.399 118 L N 2.690 124.007 121.223 0.155 0.000 2.362 118 L HA 0.415 4.754 4.340 -0.000 0.000 0.271 118 L C -0.284 176.643 176.870 0.096 0.000 1.002 118 L CA -0.907 54.022 54.840 0.149 0.000 0.818 118 L CB 2.343 44.479 42.059 0.128 0.000 1.298 118 L HN 0.508 nan 8.230 nan 0.000 0.420 119 T N 4.160 118.774 114.554 0.099 0.000 2.947 119 T HA 0.500 4.850 4.350 -0.000 0.000 0.337 119 T C -0.195 174.557 174.700 0.087 0.000 1.139 119 T CA -0.310 61.829 62.100 0.065 0.000 0.992 119 T CB 0.117 69.018 68.868 0.055 0.000 1.043 119 T HN 0.244 nan 8.240 nan 0.000 0.498 120 L N 4.374 125.654 121.223 0.095 0.000 2.275 120 L HA 0.597 4.937 4.340 -0.000 0.000 0.288 120 L C -0.150 176.880 176.870 0.266 0.000 1.046 120 L CA -0.822 54.132 54.840 0.189 0.000 0.805 120 L CB 1.308 43.549 42.059 0.303 0.000 1.193 120 L HN 0.470 nan 8.230 nan 0.000 0.426 121 I N 3.317 124.034 120.570 0.245 0.000 2.355 121 I HA 0.690 4.860 4.170 -0.000 0.000 0.288 121 I C 0.011 176.254 176.117 0.210 0.000 0.999 121 I CA -0.130 61.318 61.300 0.247 0.000 1.163 121 I CB 1.613 39.690 38.000 0.129 0.000 1.316 121 I HN 0.723 nan 8.210 nan 0.000 0.454 122 A N 4.540 127.506 122.820 0.244 0.000 2.588 122 A HA 0.436 4.756 4.320 -0.000 0.000 0.290 122 A C -0.216 177.321 177.584 -0.079 0.000 1.136 122 A CA -0.593 51.390 52.037 -0.089 0.000 0.681 122 A CB 1.276 19.954 19.000 -0.538 0.000 1.282 122 A HN 0.618 nan 8.150 nan 0.000 0.421 123 D N -0.087 120.228 120.400 -0.140 0.000 2.317 123 D HA 0.121 4.761 4.640 -0.000 0.000 0.211 123 D C -0.378 175.798 176.300 -0.207 0.000 0.966 123 D CA 1.749 55.678 54.000 -0.118 0.000 0.876 123 D CB 0.378 41.130 40.800 -0.079 0.000 0.927 123 D HN 0.571 nan 8.370 nan 0.000 0.519 124 D N -1.741 118.445 120.400 -0.358 0.000 2.685 124 D HA 0.304 4.944 4.640 -0.000 0.000 0.236 124 D C -1.756 174.233 176.300 -0.519 0.000 1.233 124 D CA -0.561 53.277 54.000 -0.269 0.000 0.760 124 D CB 0.960 41.603 40.800 -0.261 0.000 1.410 124 D HN -0.299 nan 8.370 nan 0.000 0.439 125 F N 0.349 120.289 119.950 -0.016 0.000 2.629 125 F HA 0.621 5.148 4.527 -0.000 0.000 0.316 125 F C 0.408 176.211 175.800 0.004 0.000 1.081 125 F CA -0.783 57.219 58.000 0.003 0.000 0.954 125 F CB 2.019 41.020 39.000 0.002 0.000 1.337 125 F HN 0.262 nan 8.300 nan 0.000 0.474 126 S N -0.795 115.027 115.700 0.203 0.000 2.638 126 S HA 0.404 4.874 4.470 -0.000 0.000 0.298 126 S C 0.599 175.263 174.600 0.108 0.000 1.111 126 S CA -0.690 57.581 58.200 0.117 0.000 1.027 126 S CB 1.828 65.075 63.200 0.079 0.000 1.064 126 S HN 0.748 nan 8.310 nan 0.000 0.525 127 E N 1.606 121.847 120.200 0.068 0.000 2.048 127 E HA -0.187 4.163 4.350 -0.000 0.000 0.202 127 E C 2.140 178.766 176.600 0.045 0.000 1.021 127 E CA 1.600 58.027 56.400 0.046 0.000 0.825 127 E CB -0.876 28.843 29.700 0.031 0.000 0.756 127 E HN 0.918 nan 8.360 nan 0.000 0.454 128 G N 0.672 109.499 108.800 0.045 0.000 2.469 128 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.220 128 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.220 128 G C 1.611 176.542 174.900 0.052 0.000 1.136 128 G CA 1.127 46.251 45.100 0.040 0.000 0.759 128 G HN 0.385 nan 8.290 nan 0.000 0.562 129 A N 0.611 123.481 122.820 0.084 0.000 1.873 129 A HA 0.043 4.363 4.320 -0.000 0.000 0.215 129 A C 2.457 180.095 177.584 0.091 0.000 1.186 129 A CA 1.614 53.723 52.037 0.120 0.000 0.616 129 A CB -0.364 18.764 19.000 0.213 0.000 0.823 129 A HN 0.359 nan 8.150 nan 0.000 0.442 130 R N -0.371 120.163 120.500 0.058 0.000 2.062 130 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 130 R C 2.225 178.512 176.300 -0.021 0.000 1.136 130 R CA 1.594 57.675 56.100 -0.032 0.000 0.948 130 R CB -0.400 29.863 30.300 -0.061 0.000 0.845 130 R HN 0.666 nan 8.270 nan 0.000 0.430 131 E N 0.697 120.897 120.200 -0.001 0.000 2.070 131 E HA -0.242 4.108 4.350 -0.000 0.000 0.197 131 E C 1.981 178.582 176.600 0.002 0.000 1.004 131 E CA 1.491 57.890 56.400 -0.002 0.000 0.805 131 E CB -0.010 29.693 29.700 0.005 0.000 0.744 131 E HN 0.300 nan 8.360 nan 0.000 0.451 132 K N 0.385 120.792 120.400 0.013 0.000 2.002 132 K HA -0.111 4.208 4.320 -0.000 0.000 0.209 132 K C 2.239 178.848 176.600 0.015 0.000 1.048 132 K CA 1.224 57.520 56.287 0.015 0.000 0.930 132 K CB -0.217 32.297 32.500 0.024 0.000 0.714 132 K HN -0.007 nan 8.250 nan 0.000 0.438 133 V N 2.117 122.043 119.914 0.019 0.000 2.594 133 V HA -0.225 3.895 4.120 -0.000 0.000 0.253 133 V C 1.899 177.995 176.094 0.002 0.000 1.069 133 V CA 1.761 64.073 62.300 0.019 0.000 1.082 133 V CB -0.472 31.361 31.823 0.017 0.000 0.680 133 V HN 0.344 nan 8.190 nan 0.000 0.469 134 E N 0.190 120.381 120.200 -0.014 0.000 2.086 134 E HA -0.023 4.327 4.350 -0.000 0.000 0.190 134 E C 2.361 178.958 176.600 -0.005 0.000 0.975 134 E CA 0.860 57.249 56.400 -0.017 0.000 0.813 134 E CB -0.468 29.213 29.700 -0.031 0.000 0.768 134 E HN 0.598 nan 8.360 nan 0.000 0.457 135 G N 1.393 110.191 108.800 -0.003 0.000 2.499 135 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.221 135 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.221 135 G C 1.275 176.177 174.900 0.003 0.000 1.109 135 G CA 0.790 45.890 45.100 -0.001 0.000 0.749 135 G HN 0.296 nan 8.290 nan 0.000 0.568 136 A N -0.141 122.684 122.820 0.010 0.000 2.577 136 A HA 0.551 4.871 4.320 -0.000 0.000 0.280 136 A C 1.565 179.166 177.584 0.029 0.000 1.331 136 A CA 0.778 52.825 52.037 0.017 0.000 0.935 136 A CB -0.629 18.384 19.000 0.020 0.000 1.082 136 A HN 1.524 nan 8.150 nan 0.000 0.525 137 G N -1.011 107.800 108.800 0.019 0.000 2.272 137 G HA2 0.078 4.038 3.960 -0.000 0.000 0.280 137 G HA3 0.078 4.038 3.960 -0.000 0.000 0.280 137 G C 0.494 175.410 174.900 0.027 0.000 1.067 137 G CA 0.439 45.551 45.100 0.020 0.000 0.902 137 G HN 1.445 nan 8.290 nan 0.000 0.500 138 G N -1.195 107.617 108.800 0.020 0.000 2.816 138 G HA2 0.994 4.954 3.960 -0.000 0.000 0.288 138 G HA3 0.994 4.954 3.960 -0.000 0.000 0.288 138 G C -0.166 174.729 174.900 -0.009 0.000 1.334 138 G CA 0.369 45.482 45.100 0.022 0.000 0.978 138 G HN 1.675 nan 8.290 nan 0.000 0.493 139 S N -2.012 113.677 115.700 -0.019 0.000 2.595 139 S HA 0.733 5.203 4.470 -0.000 0.000 0.281 139 S C -1.476 173.060 174.600 -0.108 0.000 1.117 139 S CA -0.763 57.400 58.200 -0.061 0.000 0.873 139 S CB 2.105 65.279 63.200 -0.043 0.000 1.108 139 S HN 0.778 nan 8.310 nan 0.000 0.477 140 V N 1.731 121.518 119.914 -0.212 0.000 2.407 140 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 140 V C -0.670 175.215 176.094 -0.348 0.000 1.018 140 V CA -0.420 61.622 62.300 -0.430 0.000 0.842 140 V CB 1.338 32.648 31.823 -0.856 0.000 0.996 140 V HN 0.979 nan 8.190 nan 0.000 0.426 141 E N 3.981 124.081 120.200 -0.166 0.000 2.156 141 E HA 0.417 4.767 4.350 -0.000 0.000 0.279 141 E C -1.052 175.607 176.600 0.097 0.000 0.965 141 E CA -0.854 55.525 56.400 -0.035 0.000 0.789 141 E CB 2.179 31.893 29.700 0.022 0.000 1.098 141 E HN 0.348 nan 8.360 nan 0.000 0.397 142 L N 3.238 124.512 121.223 0.086 0.000 2.290 142 L HA 0.181 4.521 4.340 -0.000 0.000 0.284 142 L C 0.230 177.166 176.870 0.111 0.000 1.078 142 L CA 0.321 55.268 54.840 0.179 0.000 0.815 142 L CB 1.160 43.285 42.059 0.109 0.000 1.162 142 L HN 0.512 nan 8.230 nan 0.000 0.435 143 T N 2.946 117.568 114.554 0.112 0.000 2.680 143 T HA -0.021 4.329 4.350 -0.000 0.000 0.314 143 T C 1.013 175.734 174.700 0.036 0.000 1.045 143 T CA -0.189 61.948 62.100 0.062 0.000 1.025 143 T CB 0.302 69.198 68.868 0.045 0.000 1.000 143 T HN 0.585 nan 8.240 nan 0.000 0.535 144 D N 0.138 120.553 120.400 0.026 0.000 2.144 144 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 144 D C 2.108 178.413 176.300 0.009 0.000 0.978 144 D CA 0.657 54.666 54.000 0.016 0.000 0.833 144 D CB -0.004 40.805 40.800 0.016 0.000 0.961 144 D HN 0.308 nan 8.370 nan 0.000 0.470 145 L N 0.999 122.227 121.223 0.007 0.000 2.093 145 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 145 L C 2.298 179.149 176.870 -0.031 0.000 1.085 145 L CA 1.220 56.057 54.840 -0.005 0.000 0.755 145 L CB -0.412 41.651 42.059 0.006 0.000 0.904 145 L HN 0.004 nan 8.230 nan 0.000 0.435 146 G N -0.660 108.125 108.800 -0.024 0.000 2.527 146 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 146 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 146 G C 0.913 175.802 174.900 -0.019 0.000 1.117 146 G CA 0.161 45.243 45.100 -0.031 0.000 0.759 146 G HN 0.514 nan 8.290 nan 0.000 0.556 147 E N 0.673 120.868 120.200 -0.010 0.000 2.441 147 E HA 0.051 4.401 4.350 -0.000 0.000 0.210 147 E C 0.002 176.594 176.600 -0.014 0.000 1.306 147 E CA 0.067 56.463 56.400 -0.006 0.000 1.307 147 E CB -0.034 29.666 29.700 0.000 0.000 1.297 147 E HN 0.561 nan 8.360 nan 0.000 0.440 148 E N 1.258 121.441 120.200 -0.029 0.000 3.582 148 E HA 0.176 4.526 4.350 -0.000 0.000 0.217 148 E C -0.245 176.335 176.600 -0.033 0.000 1.092 148 E CA -0.164 56.217 56.400 -0.032 0.000 1.365 148 E CB 0.611 30.282 29.700 -0.049 0.000 1.278 148 E HN 0.005 nan 8.360 nan 0.000 0.439 149 R N 1.933 122.421 120.500 -0.020 0.000 2.651 149 R HA 0.305 4.645 4.340 -0.000 0.000 0.282 149 R C -0.510 175.787 176.300 -0.006 0.000 1.565 149 R CA -0.020 56.072 56.100 -0.014 0.000 1.661 149 R CB 0.888 31.182 30.300 -0.009 0.000 1.189 149 R HN 0.278 nan 8.270 nan 0.000 0.621 150 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 150 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 150 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 150 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481