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 3bii_1_E DATA FIRST_RESID 2 DATA SEQUENCE AETKIVVGPQ PFSVGEEYPW LAERDEDGAV VTFTGKVRXX XXXXXVNALT DATA SEQUENCE LEHYPGMTEK ALAEIVDEAR NRWPLGRVTV IHRIGELWPG DEIVFVGVTS DATA SEQUENCE AHRSSAFEAG QFIMDYLKTR APFWKREATP EGDRWVEARE SDQQAAKRW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.609 177.584 0.042 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2 A CB 0.000 19.003 19.000 0.004 0.000 0.831 3 E N 0.570 120.815 120.200 0.075 0.000 2.390 3 E HA 0.463 4.817 4.350 0.007 0.000 0.261 3 E C -0.382 176.371 176.600 0.256 0.000 1.076 3 E CA 0.329 56.839 56.400 0.182 0.000 0.905 3 E CB 0.846 30.733 29.700 0.312 0.000 0.984 3 E HN 0.352 nan 8.360 nan 0.000 0.427 4 T N 2.606 117.287 114.554 0.212 0.000 2.848 4 T HA 0.287 4.641 4.350 0.007 0.000 0.285 4 T C -0.546 174.211 174.700 0.094 0.000 0.995 4 T CA -0.746 61.460 62.100 0.177 0.000 0.970 4 T CB 1.381 70.308 68.868 0.099 0.000 0.976 4 T HN 0.247 nan 8.240 nan 0.000 0.441 5 K N 3.801 124.226 120.400 0.042 0.000 2.307 5 K HA 0.600 4.924 4.320 0.007 0.000 0.263 5 K C -1.143 175.439 176.600 -0.031 0.000 0.973 5 K CA -0.753 55.472 56.287 -0.102 0.000 0.846 5 K CB 0.571 32.866 32.500 -0.342 0.000 1.100 5 K HN 0.422 nan 8.250 nan 0.000 0.438 6 I N 4.903 125.458 120.570 -0.025 0.000 2.478 6 I HA 0.351 4.526 4.170 0.007 0.000 0.287 6 I C -0.921 175.200 176.117 0.007 0.000 1.042 6 I CA -0.961 60.345 61.300 0.009 0.000 1.067 6 I CB 1.564 39.578 38.000 0.024 0.000 1.233 6 I HN 0.318 nan 8.210 nan 0.000 0.431 7 V N 6.496 126.425 119.914 0.025 0.000 2.686 7 V HA 0.521 4.645 4.120 0.007 0.000 0.306 7 V C -0.414 175.729 176.094 0.082 0.000 1.065 7 V CA -0.658 61.663 62.300 0.035 0.000 0.894 7 V CB 2.974 34.803 31.823 0.011 0.000 1.004 7 V HN 0.441 nan 8.190 nan 0.000 0.424 8 V N 3.468 123.440 119.914 0.097 0.000 2.443 8 V HA 1.008 5.132 4.120 0.007 0.000 0.293 8 V C 0.397 176.548 176.094 0.095 0.000 1.021 8 V CA 0.195 62.574 62.300 0.132 0.000 0.848 8 V CB 1.328 33.252 31.823 0.167 0.000 0.998 8 V HN 1.163 nan 8.190 nan 0.000 0.424 9 G N 5.217 114.069 108.800 0.087 0.000 2.451 9 G HA2 0.504 4.469 3.960 0.007 0.000 0.292 9 G HA3 0.504 4.469 3.960 0.007 0.000 0.292 9 G C -2.789 172.156 174.900 0.074 0.000 1.427 9 G CA -0.359 44.784 45.100 0.072 0.000 0.792 9 G HN 0.341 nan 8.290 nan 0.000 0.498 10 P HA -0.003 nan 4.420 nan 0.000 0.222 10 P C 0.372 177.705 177.300 0.054 0.000 1.153 10 P CA 0.614 63.752 63.100 0.063 0.000 0.798 10 P CB 0.155 31.893 31.700 0.064 0.000 0.796 11 Q N 2.371 122.204 119.800 0.056 0.000 2.283 11 Q HA 0.073 4.417 4.340 0.007 0.000 0.301 11 Q C -1.935 174.085 176.000 0.034 0.000 1.063 11 Q CA -0.769 55.059 55.803 0.042 0.000 0.952 11 Q CB -1.162 27.605 28.738 0.048 0.000 1.166 11 Q HN 0.319 nan 8.270 nan 0.000 0.381 12 P HA 0.047 nan 4.420 nan 0.000 0.272 12 P C -1.050 176.206 177.300 -0.073 0.000 1.230 12 P CA -0.197 62.817 63.100 -0.143 0.000 0.788 12 P CB 0.430 32.026 31.700 -0.175 0.000 0.949 13 F N -1.556 118.358 119.950 -0.060 0.000 2.594 13 F HA 0.764 5.295 4.527 0.007 0.000 0.335 13 F C -0.094 175.634 175.800 -0.120 0.000 1.058 13 F CA -1.453 56.488 58.000 -0.098 0.000 0.981 13 F CB 1.076 40.001 39.000 -0.126 0.000 1.289 13 F HN 0.269 nan 8.300 nan 0.000 0.490 14 S N 0.870 116.634 115.700 0.105 0.000 2.707 14 S HA 0.424 4.898 4.470 0.007 0.000 0.303 14 S C 0.218 174.813 174.600 -0.008 0.000 1.132 14 S CA -0.602 57.600 58.200 0.005 0.000 1.046 14 S CB 1.271 64.453 63.200 -0.031 0.000 1.004 14 S HN 0.670 nan 8.310 nan 0.000 0.483 15 V N 5.252 125.148 119.914 -0.029 0.000 2.380 15 V HA -0.107 4.017 4.120 0.007 0.000 0.251 15 V C 2.719 178.782 176.094 -0.051 0.000 1.063 15 V CA 2.597 64.803 62.300 -0.157 0.000 1.055 15 V CB -1.250 30.550 31.823 -0.037 0.000 0.657 15 V HN 0.981 nan 8.190 nan 0.000 0.455 16 G N -0.662 108.125 108.800 -0.021 0.000 2.450 16 G HA2 -0.229 3.735 3.960 0.007 0.000 0.220 16 G HA3 -0.229 3.735 3.960 0.007 0.000 0.220 16 G C 1.457 176.386 174.900 0.047 0.000 1.130 16 G CA 0.882 45.990 45.100 0.014 0.000 0.760 16 G HN 0.609 nan 8.290 nan 0.000 0.557 17 E N -0.026 120.183 120.200 0.015 0.000 2.170 17 E HA -0.025 4.329 4.350 0.007 0.000 0.191 17 E C 2.316 178.934 176.600 0.029 0.000 0.981 17 E CA 0.508 56.921 56.400 0.022 0.000 0.830 17 E CB 0.069 29.769 29.700 -0.001 0.000 0.775 17 E HN 0.267 nan 8.360 nan 0.000 0.470 18 E N 0.277 120.457 120.200 -0.033 0.000 2.158 18 E HA -0.140 4.215 4.350 0.007 0.000 0.191 18 E C 1.698 178.377 176.600 0.131 0.000 0.982 18 E CA 0.617 56.993 56.400 -0.040 0.000 0.823 18 E CB -0.254 29.224 29.700 -0.371 0.000 0.766 18 E HN 0.341 nan 8.360 nan 0.000 0.468 19 Y N 1.897 122.215 120.300 0.031 0.000 2.145 19 Y HA -0.109 4.446 4.550 0.007 0.000 0.286 19 Y C -0.786 175.181 175.900 0.112 0.000 1.145 19 Y CA 1.709 59.870 58.100 0.102 0.000 1.148 19 Y CB -1.022 37.476 38.460 0.063 0.000 0.981 19 Y HN 0.067 nan 8.280 nan 0.000 0.507 20 P HA -0.192 nan 4.420 nan 0.000 0.216 20 P C 1.000 178.291 177.300 -0.017 0.000 1.150 20 P CA 2.013 65.135 63.100 0.036 0.000 0.837 20 P CB -0.409 31.367 31.700 0.126 0.000 0.786 21 W N 0.174 121.422 121.300 -0.087 0.000 2.358 21 W HA -0.134 4.531 4.660 0.009 0.000 0.303 21 W C 1.971 178.418 176.519 -0.120 0.000 1.208 21 W CA 0.899 58.197 57.345 -0.078 0.000 1.274 21 W CB -0.918 28.516 29.460 -0.043 0.000 1.138 21 W HN -0.179 nan 8.180 nan 0.000 0.515 22 L N 1.301 122.526 121.223 0.004 0.000 2.046 22 L HA -0.019 4.325 4.340 0.007 0.000 0.208 22 L C 2.164 178.789 176.870 -0.409 0.000 1.077 22 L CA 2.599 57.330 54.840 -0.182 0.000 0.747 22 L CB -0.984 41.058 42.059 -0.027 0.000 0.896 22 L HN 0.042 nan 8.230 nan 0.000 0.432 23 A N -1.884 120.639 122.820 -0.496 0.000 2.345 23 A HA 0.062 4.387 4.320 0.007 0.000 0.225 23 A C 2.038 179.451 177.584 -0.284 0.000 1.243 23 A CA 0.294 52.071 52.037 -0.434 0.000 0.875 23 A CB -0.500 18.119 19.000 -0.635 0.000 0.929 23 A HN 0.527 nan 8.150 nan 0.000 0.502 24 E N 0.607 120.620 120.200 -0.312 0.000 2.158 24 E HA -0.046 4.309 4.350 0.007 0.000 0.191 24 E C 0.382 176.864 176.600 -0.197 0.000 0.982 24 E CA 0.119 56.380 56.400 -0.231 0.000 0.823 24 E CB 0.048 29.592 29.700 -0.260 0.000 0.766 24 E HN 0.547 nan 8.360 nan 0.000 0.468 25 R N 1.814 122.172 120.500 -0.236 0.000 2.347 25 R HA 0.029 4.374 4.340 0.007 0.000 0.304 25 R C 0.335 176.559 176.300 -0.126 0.000 1.072 25 R CA -0.339 55.658 56.100 -0.172 0.000 0.980 25 R CB 0.610 30.800 30.300 -0.183 0.000 0.986 25 R HN 0.097 nan 8.270 nan 0.000 0.448 26 D N 2.585 122.930 120.400 -0.090 0.000 2.133 26 D HA -0.229 4.416 4.640 0.007 0.000 0.195 26 D C 1.735 177.999 176.300 -0.061 0.000 0.997 26 D CA 1.584 55.545 54.000 -0.066 0.000 0.840 26 D CB 0.113 40.884 40.800 -0.048 0.000 0.947 26 D HN 0.666 nan 8.370 nan 0.000 0.452 27 E N 0.858 121.021 120.200 -0.062 0.000 2.268 27 E HA -0.141 4.213 4.350 0.007 0.000 0.195 27 E C -0.303 176.264 176.600 -0.054 0.000 0.995 27 E CA 0.675 57.045 56.400 -0.049 0.000 0.836 27 E CB -0.225 29.449 29.700 -0.044 0.000 0.763 27 E HN 0.157 nan 8.360 nan 0.000 0.491 28 D N 1.675 122.028 120.400 -0.079 0.000 2.517 28 D HA 0.177 4.822 4.640 0.007 0.000 0.220 28 D C 0.760 177.009 176.300 -0.084 0.000 1.158 28 D CA 0.081 54.027 54.000 -0.089 0.000 0.992 28 D CB 0.743 41.465 40.800 -0.131 0.000 1.058 28 D HN 0.294 nan 8.370 nan 0.000 0.516 29 G N 0.485 109.247 108.800 -0.062 0.000 2.880 29 G HA2 0.241 4.206 3.960 0.007 0.000 0.209 29 G HA3 0.241 4.206 3.960 0.007 0.000 0.209 29 G C 0.536 175.395 174.900 -0.067 0.000 1.157 29 G CA -0.125 44.941 45.100 -0.056 0.000 0.779 29 G HN 0.480 nan 8.290 nan 0.000 0.539 30 A N 0.293 123.063 122.820 -0.084 0.000 2.311 30 A HA 0.659 4.984 4.320 0.007 0.000 0.306 30 A C -1.176 176.327 177.584 -0.134 0.000 1.189 30 A CA -0.379 51.590 52.037 -0.113 0.000 0.791 30 A CB 1.882 20.804 19.000 -0.130 0.000 1.172 30 A HN 0.156 nan 8.150 nan 0.000 0.481 31 V N 3.838 123.680 119.914 -0.120 0.000 2.350 31 V HA 0.336 4.461 4.120 0.007 0.000 0.285 31 V C -0.292 175.719 176.094 -0.139 0.000 1.014 31 V CA -0.494 61.742 62.300 -0.108 0.000 0.831 31 V CB 1.389 33.192 31.823 -0.034 0.000 1.000 31 V HN 0.628 nan 8.190 nan 0.000 0.433 32 V N 4.889 124.666 119.914 -0.228 0.000 2.394 32 V HA 0.554 4.678 4.120 0.007 0.000 0.282 32 V C 0.539 176.552 176.094 -0.135 0.000 1.031 32 V CA -0.220 61.908 62.300 -0.286 0.000 0.881 32 V CB 1.996 33.523 31.823 -0.493 0.000 0.982 32 V HN 0.997 nan 8.190 nan 0.000 0.451 33 T N 2.563 117.094 114.554 -0.038 0.000 2.918 33 T HA 0.757 5.111 4.350 0.007 0.000 0.286 33 T C -1.000 173.702 174.700 0.005 0.000 1.026 33 T CA -0.566 61.495 62.100 -0.064 0.000 1.031 33 T CB 1.745 70.688 68.868 0.125 0.000 1.046 33 T HN 0.383 nan 8.240 nan 0.000 0.479 34 F N 1.130 120.926 119.950 -0.255 0.000 2.540 34 F HA 0.655 5.186 4.527 0.007 0.000 0.317 34 F C -0.772 174.977 175.800 -0.085 0.000 1.104 34 F CA -0.329 57.599 58.000 -0.121 0.000 0.913 34 F CB 2.278 41.215 39.000 -0.106 0.000 1.170 34 F HN 0.751 nan 8.300 nan 0.000 0.450 35 T N 3.949 118.013 114.554 -0.816 0.000 2.848 35 T HA 0.669 5.024 4.350 0.007 0.000 0.285 35 T C -0.440 173.728 174.700 -0.886 0.000 0.995 35 T CA -0.728 61.100 62.100 -0.454 0.000 0.970 35 T CB 1.519 70.363 68.868 -0.040 0.000 0.976 35 T HN 0.895 nan 8.240 nan 0.000 0.441 36 G N 2.348 110.952 108.800 -0.326 0.000 2.530 36 G HA2 0.687 4.652 3.960 0.007 0.000 0.316 36 G HA3 0.687 4.652 3.960 0.007 0.000 0.316 36 G C -0.999 173.888 174.900 -0.022 0.000 1.298 36 G CA -0.710 44.323 45.100 -0.112 0.000 0.948 36 G HN 0.542 nan 8.290 nan 0.000 0.486 37 K N 0.677 121.063 120.400 -0.023 0.000 2.258 37 K HA 0.590 4.914 4.320 0.007 0.000 0.236 37 K C -0.228 176.377 176.600 0.010 0.000 1.008 37 K CA -0.846 55.434 56.287 -0.013 0.000 0.869 37 K CB 2.608 35.093 32.500 -0.025 0.000 1.171 37 K HN 0.274 nan 8.250 nan 0.000 0.447 38 V N 3.502 123.421 119.914 0.009 0.000 2.529 38 V HA 0.055 4.179 4.120 0.007 0.000 0.292 38 V C 0.514 176.626 176.094 0.030 0.000 1.028 38 V CA -0.101 62.211 62.300 0.019 0.000 1.074 38 V CB 0.016 31.851 31.823 0.020 0.000 0.958 38 V HN 0.592 nan 8.190 nan 0.000 0.481 48 N N 2.498 121.231 118.700 0.056 0.000 2.238 48 N HA 0.813 5.558 4.740 0.007 0.000 0.302 48 N C -0.082 175.173 175.510 -0.425 0.000 1.072 48 N CA -0.513 52.464 53.050 -0.122 0.000 0.792 48 N CB 2.250 40.669 38.487 -0.112 0.000 1.425 48 N HN 0.917 nan 8.380 nan 0.000 0.478 49 A N 1.937 124.177 122.820 -0.968 0.000 2.483 49 A HA 0.253 4.578 4.320 0.007 0.000 0.238 49 A C -0.327 176.901 177.584 -0.592 0.000 1.070 49 A CA 0.132 51.384 52.037 -1.309 0.000 0.770 49 A CB 0.115 18.227 19.000 -1.480 0.000 1.008 49 A HN 0.605 nan 8.150 nan 0.000 0.497 50 L N 1.667 122.616 121.223 -0.456 0.000 2.346 50 L HA 0.460 4.804 4.340 0.007 0.000 0.276 50 L C -0.268 176.504 176.870 -0.163 0.000 1.006 50 L CA -0.393 54.313 54.840 -0.223 0.000 0.817 50 L CB 2.278 44.267 42.059 -0.117 0.000 1.272 50 L HN 0.776 nan 8.230 nan 0.000 0.421 51 T N 4.215 118.714 114.554 -0.092 0.000 2.797 51 T HA 0.424 4.779 4.350 0.007 0.000 0.279 51 T C -0.283 174.484 174.700 0.112 0.000 0.991 51 T CA -0.543 61.555 62.100 -0.003 0.000 0.979 51 T CB 1.634 70.492 68.868 -0.017 0.000 0.943 51 T HN 0.162 nan 8.240 nan 0.000 0.444 52 L N 3.621 124.946 121.223 0.170 0.000 2.270 52 L HA 0.371 4.715 4.340 0.007 0.000 0.286 52 L C 0.715 177.821 176.870 0.394 0.000 1.059 52 L CA -0.202 54.811 54.840 0.288 0.000 0.839 52 L CB 0.445 42.652 42.059 0.247 0.000 1.221 52 L HN 0.798 nan 8.230 nan 0.000 0.431 53 E N 4.136 124.644 120.200 0.512 0.000 2.373 53 E HA 0.316 4.670 4.350 0.007 0.000 0.263 53 E C -0.887 176.134 176.600 0.701 0.000 1.073 53 E CA -0.190 56.558 56.400 0.580 0.000 0.894 53 E CB 0.828 30.880 29.700 0.586 0.000 1.008 53 E HN 0.727 nan 8.360 nan 0.000 0.420 54 H N 0.355 119.663 119.070 0.396 0.000 2.966 54 H HA 0.291 4.851 4.556 0.006 0.000 0.330 54 H C -1.776 173.735 175.328 0.305 0.000 1.292 54 H CA -1.122 55.040 56.048 0.191 0.000 1.127 54 H CB 0.636 30.338 29.762 -0.101 0.000 1.863 54 H HN 0.462 nan 8.280 nan 0.000 0.543 55 Y N 2.844 123.074 120.300 -0.117 0.000 2.700 55 Y HA 0.361 4.915 4.550 0.007 0.000 0.333 55 Y C -2.200 173.557 175.900 -0.238 0.000 1.036 55 Y CA -3.746 54.282 58.100 -0.122 0.000 1.287 55 Y CB 0.629 39.111 38.460 0.037 0.000 1.132 55 Y HN 0.569 nan 8.280 nan 0.000 0.510 56 P HA -0.123 nan 4.420 nan 0.000 0.217 56 P C 1.413 178.698 177.300 -0.024 0.000 1.148 56 P CA 2.167 65.227 63.100 -0.067 0.000 0.828 56 P CB 0.225 31.889 31.700 -0.059 0.000 0.783 57 G N -2.014 106.770 108.800 -0.026 0.000 2.920 57 G HA2 -0.056 3.908 3.960 0.007 0.000 0.208 57 G HA3 -0.056 3.908 3.960 0.007 0.000 0.208 57 G C 1.201 175.916 174.900 -0.307 0.000 1.159 57 G CA 0.298 45.337 45.100 -0.102 0.000 0.784 57 G HN 0.285 nan 8.290 nan 0.000 0.535 58 M N -0.040 119.244 119.600 -0.526 0.000 2.279 58 M HA 0.069 4.554 4.480 0.007 0.000 0.278 58 M C 2.527 178.612 176.300 -0.358 0.000 1.142 58 M CA 1.166 56.115 55.300 -0.584 0.000 1.119 58 M CB 0.191 32.112 32.600 -1.132 0.000 1.741 58 M HN 0.174 nan 8.290 nan 0.000 0.601 59 T N -0.873 113.492 114.554 -0.316 0.000 2.652 59 T HA -0.154 4.200 4.350 0.007 0.000 0.267 59 T C 1.372 176.025 174.700 -0.078 0.000 1.039 59 T CA 1.895 63.836 62.100 -0.264 0.000 1.153 59 T CB -0.774 67.870 68.868 -0.373 0.000 0.863 59 T HN 0.523 nan 8.240 nan 0.000 0.428 60 E N 1.160 121.344 120.200 -0.027 0.000 2.153 60 E HA -0.135 4.220 4.350 0.007 0.000 0.194 60 E C 2.255 178.848 176.600 -0.012 0.000 0.988 60 E CA 1.231 57.637 56.400 0.010 0.000 0.811 60 E CB -0.159 29.552 29.700 0.018 0.000 0.746 60 E HN 0.688 nan 8.360 nan 0.000 0.466 61 K N 0.944 121.312 120.400 -0.053 0.000 2.116 61 K HA 0.000 4.325 4.320 0.007 0.000 0.203 61 K C 2.105 178.679 176.600 -0.044 0.000 1.052 61 K CA 0.970 57.226 56.287 -0.052 0.000 0.952 61 K CB -0.006 32.445 32.500 -0.081 0.000 0.729 61 K HN 0.045 nan 8.250 nan 0.000 0.446 62 A N 1.405 124.183 122.820 -0.071 0.000 1.930 62 A HA -0.035 4.289 4.320 0.007 0.000 0.217 62 A C 2.094 179.680 177.584 0.002 0.000 1.175 62 A CA 1.057 53.065 52.037 -0.048 0.000 0.627 62 A CB -0.592 18.353 19.000 -0.093 0.000 0.815 62 A HN 0.317 nan 8.150 nan 0.000 0.443 63 L N -0.786 120.445 121.223 0.015 0.000 2.083 63 L HA -0.205 4.139 4.340 0.007 0.000 0.209 63 L C 3.076 179.975 176.870 0.048 0.000 1.083 63 L CA 1.100 55.969 54.840 0.048 0.000 0.752 63 L CB -0.581 41.522 42.059 0.073 0.000 0.899 63 L HN 0.454 nan 8.230 nan 0.000 0.433 64 A N -0.201 122.640 122.820 0.034 0.000 1.898 64 A HA -0.221 4.103 4.320 0.007 0.000 0.216 64 A C 2.166 179.779 177.584 0.049 0.000 1.181 64 A CA 1.579 53.638 52.037 0.038 0.000 0.620 64 A CB -0.394 18.621 19.000 0.024 0.000 0.819 64 A HN 0.372 nan 8.150 nan 0.000 0.442 65 E N -0.337 119.890 120.200 0.045 0.000 2.153 65 E HA -0.119 4.235 4.350 0.007 0.000 0.194 65 E C 1.752 178.420 176.600 0.114 0.000 0.988 65 E CA 1.060 57.499 56.400 0.065 0.000 0.811 65 E CB -0.218 29.511 29.700 0.049 0.000 0.746 65 E HN 0.706 nan 8.360 nan 0.000 0.466 66 I N -0.288 120.356 120.570 0.123 0.000 2.202 66 I HA -0.258 3.916 4.170 0.007 0.000 0.242 66 I C 2.101 178.346 176.117 0.214 0.000 1.091 66 I CA 0.672 62.085 61.300 0.190 0.000 1.368 66 I CB -0.129 37.945 38.000 0.124 0.000 1.058 66 I HN 0.030 nan 8.210 nan 0.000 0.410 67 V N 0.743 120.737 119.914 0.132 0.000 2.295 67 V HA -0.307 3.817 4.120 0.007 0.000 0.246 67 V C 2.084 178.234 176.094 0.095 0.000 1.049 67 V CA 2.000 64.366 62.300 0.110 0.000 1.024 67 V CB -0.776 31.089 31.823 0.070 0.000 0.648 67 V HN 0.393 nan 8.190 nan 0.000 0.447 68 D N -0.128 120.320 120.400 0.080 0.000 2.133 68 D HA -0.242 4.403 4.640 0.007 0.000 0.192 68 D C 2.154 178.482 176.300 0.047 0.000 1.001 68 D CA 1.898 55.931 54.000 0.056 0.000 0.844 68 D CB -0.212 40.619 40.800 0.050 0.000 0.944 68 D HN 0.648 nan 8.370 nan 0.000 0.447 69 E N 0.274 120.527 120.200 0.088 0.000 2.031 69 E HA -0.152 4.202 4.350 0.007 0.000 0.193 69 E C 2.053 178.592 176.600 -0.102 0.000 0.994 69 E CA 1.079 57.506 56.400 0.045 0.000 0.800 69 E CB -0.084 29.731 29.700 0.191 0.000 0.752 69 E HN 0.172 nan 8.360 nan 0.000 0.447 70 A N 1.293 124.098 122.820 -0.025 0.000 1.958 70 A HA -0.241 4.083 4.320 0.007 0.000 0.221 70 A C 2.165 179.778 177.584 0.048 0.000 1.178 70 A CA 1.777 53.785 52.037 -0.049 0.000 0.642 70 A CB -0.589 18.486 19.000 0.125 0.000 0.816 70 A HN 0.219 nan 8.150 nan 0.000 0.453 71 R N -0.937 119.577 120.500 0.023 0.000 2.189 71 R HA -0.040 4.305 4.340 0.007 0.000 0.218 71 R C 1.595 177.875 176.300 -0.033 0.000 1.074 71 R CA 1.321 57.434 56.100 0.020 0.000 0.991 71 R CB -0.307 30.005 30.300 0.021 0.000 0.883 71 R HN 0.700 nan 8.270 nan 0.000 0.457 72 N N 0.048 118.697 118.700 -0.086 0.000 2.409 72 N HA -0.040 4.704 4.740 0.007 0.000 0.179 72 N C 1.491 176.857 175.510 -0.240 0.000 1.032 72 N CA 0.554 53.527 53.050 -0.129 0.000 0.898 72 N CB 0.205 38.625 38.487 -0.112 0.000 0.971 72 N HN 0.099 nan 8.380 nan 0.000 0.441 73 R N -0.905 119.359 120.500 -0.393 0.000 2.112 73 R HA 0.112 4.456 4.340 0.007 0.000 0.216 73 R C 0.008 175.857 176.300 -0.751 0.000 1.080 73 R CA 0.706 56.338 56.100 -0.779 0.000 0.996 73 R CB 0.302 29.713 30.300 -1.481 0.000 0.902 73 R HN 0.141 nan 8.270 nan 0.000 0.449 74 W N 1.084 122.277 121.300 -0.178 0.000 2.950 74 W HA 0.346 5.010 4.660 0.007 0.000 0.340 74 W C -2.484 173.978 176.519 -0.094 0.000 1.139 74 W CA -2.481 54.790 57.345 -0.124 0.000 1.188 74 W CB 1.196 30.576 29.460 -0.133 0.000 1.426 74 W HN -0.243 nan 8.180 nan 0.000 0.531 75 P HA 0.302 nan 4.420 nan 0.000 0.280 75 P C -0.691 176.648 177.300 0.065 0.000 1.386 75 P CA 0.221 63.365 63.100 0.074 0.000 0.899 75 P CB 0.552 32.282 31.700 0.049 0.000 1.098 76 L N 2.448 123.697 121.223 0.044 0.000 2.334 76 L HA 0.636 4.980 4.340 0.007 0.000 0.273 76 L C 1.489 178.347 176.870 -0.018 0.000 1.013 76 L CA -0.709 54.136 54.840 0.008 0.000 0.816 76 L CB 1.831 43.895 42.059 0.009 0.000 1.278 76 L HN 0.309 nan 8.230 nan 0.000 0.431 77 G N 1.590 110.361 108.800 -0.049 0.000 3.022 77 G HA2 0.244 4.209 3.960 0.007 0.000 0.157 77 G HA3 0.244 4.209 3.960 0.007 0.000 0.157 77 G C 0.067 174.920 174.900 -0.079 0.000 1.691 77 G CA -0.592 44.462 45.100 -0.077 0.000 1.079 77 G HN 0.521 nan 8.290 nan 0.000 0.549 78 R N -1.118 119.294 120.500 -0.147 0.000 2.590 78 R HA 0.437 4.782 4.340 0.007 0.000 0.274 78 R C -0.996 175.288 176.300 -0.026 0.000 1.061 78 R CA -0.082 55.932 56.100 -0.143 0.000 1.081 78 R CB 1.153 31.162 30.300 -0.484 0.000 0.984 78 R HN 0.127 nan 8.270 nan 0.000 0.448 79 V N 1.744 121.726 119.914 0.113 0.000 2.841 79 V HA 0.358 4.483 4.120 0.007 0.000 0.310 79 V C -0.429 175.791 176.094 0.209 0.000 1.090 79 V CA -0.686 61.675 62.300 0.102 0.000 0.930 79 V CB 2.588 34.440 31.823 0.048 0.000 1.014 79 V HN 0.795 nan 8.190 nan 0.000 0.425 80 T N 3.177 117.823 114.554 0.153 0.000 2.886 80 T HA 0.714 5.069 4.350 0.007 0.000 0.292 80 T C -1.046 173.680 174.700 0.043 0.000 1.012 80 T CA -0.462 61.729 62.100 0.151 0.000 0.982 80 T CB 1.843 70.882 68.868 0.284 0.000 1.018 80 T HN 0.397 nan 8.240 nan 0.000 0.451 81 V N 4.371 124.308 119.914 0.037 0.000 2.569 81 V HA 0.556 4.680 4.120 0.007 0.000 0.301 81 V C -0.774 175.332 176.094 0.020 0.000 1.044 81 V CA -0.737 61.566 62.300 0.005 0.000 0.874 81 V CB 1.574 33.404 31.823 0.012 0.000 1.002 81 V HN 0.792 nan 8.190 nan 0.000 0.424 82 I N 4.598 125.159 120.570 -0.016 0.000 2.465 82 I HA 0.549 4.723 4.170 0.007 0.000 0.291 82 I C -0.863 175.243 176.117 -0.019 0.000 1.014 82 I CA -0.531 60.736 61.300 -0.054 0.000 1.093 82 I CB 1.900 39.745 38.000 -0.259 0.000 1.267 82 I HN 0.598 nan 8.210 nan 0.000 0.431 83 H N 6.526 125.576 119.070 -0.034 0.000 2.667 83 H HA 0.540 5.100 4.556 0.007 0.000 0.353 83 H C -0.954 174.335 175.328 -0.066 0.000 1.072 83 H CA -0.642 55.342 56.048 -0.107 0.000 1.214 83 H CB 2.009 31.592 29.762 -0.300 0.000 1.600 83 H HN 0.581 nan 8.280 nan 0.000 0.527 84 R N 2.871 123.462 120.500 0.152 0.000 2.553 84 R HA 0.518 4.863 4.340 0.007 0.000 0.263 84 R C 0.085 176.472 176.300 0.145 0.000 1.066 84 R CA -0.690 55.499 56.100 0.149 0.000 1.135 84 R CB 1.246 31.605 30.300 0.099 0.000 1.148 84 R HN 0.593 nan 8.270 nan 0.000 0.558 85 I N -3.305 117.310 120.570 0.075 0.000 3.264 85 I HA 0.849 5.024 4.170 0.007 0.000 0.315 85 I C 0.219 176.386 176.117 0.083 0.000 1.154 85 I CA -0.600 60.737 61.300 0.061 0.000 0.962 85 I CB 2.255 40.190 38.000 -0.108 0.000 1.265 85 I HN 0.733 nan 8.210 nan 0.000 0.463 86 G N 1.529 110.398 108.800 0.115 0.000 2.512 86 G HA2 -0.124 3.840 3.960 0.007 0.000 0.210 86 G HA3 -0.124 3.840 3.960 0.007 0.000 0.210 86 G C -0.953 173.985 174.900 0.063 0.000 1.295 86 G CA -0.146 45.013 45.100 0.098 0.000 0.934 86 G HN 1.044 nan 8.290 nan 0.000 0.554 87 E N 0.016 120.241 120.200 0.042 0.000 2.200 87 E HA 0.626 4.980 4.350 0.007 0.000 0.283 87 E C -0.158 176.443 176.600 0.002 0.000 1.015 87 E CA -0.347 56.042 56.400 -0.018 0.000 0.819 87 E CB 0.539 30.239 29.700 0.000 0.000 1.081 87 E HN 0.468 nan 8.360 nan 0.000 0.397 88 L N 3.254 124.425 121.223 -0.088 0.000 2.341 88 L HA 0.605 4.950 4.340 0.007 0.000 0.254 88 L C -1.176 175.605 176.870 -0.149 0.000 1.040 88 L CA -0.998 53.849 54.840 0.011 0.000 0.837 88 L CB 1.558 43.627 42.059 0.017 0.000 1.425 88 L HN 0.552 nan 8.230 nan 0.000 0.414 89 W N -0.395 120.893 121.300 -0.020 0.000 2.882 89 W HA 0.509 5.171 4.660 0.003 0.000 0.345 89 W C -2.381 174.125 176.519 -0.021 0.000 1.125 89 W CA -1.669 55.666 57.345 -0.017 0.000 1.167 89 W CB 0.836 30.283 29.460 -0.021 0.000 1.431 89 W HN 0.046 nan 8.180 nan 0.000 0.543 90 P HA 0.099 nan 4.420 nan 0.000 0.260 90 P C 0.774 178.134 177.300 0.101 0.000 1.172 90 P CA 2.123 65.296 63.100 0.121 0.000 0.760 90 P CB 0.286 32.054 31.700 0.114 0.000 0.773 91 G N 2.279 111.110 108.800 0.052 0.000 2.232 91 G HA2 -0.179 3.785 3.960 0.007 0.000 0.226 91 G HA3 -0.179 3.785 3.960 0.007 0.000 0.226 91 G C -0.186 174.711 174.900 -0.005 0.000 0.996 91 G CA -0.361 44.750 45.100 0.019 0.000 0.626 91 G HN 0.503 nan 8.290 nan 0.000 0.509 92 D N 1.713 122.122 120.400 0.015 0.000 2.389 92 D HA 0.445 5.089 4.640 0.007 0.000 0.247 92 D C 0.582 176.840 176.300 -0.070 0.000 1.128 92 D CA 0.118 54.099 54.000 -0.032 0.000 0.884 92 D CB 0.745 41.552 40.800 0.012 0.000 1.194 92 D HN 0.507 nan 8.370 nan 0.000 0.441 93 E N 1.205 121.309 120.200 -0.159 0.000 2.299 93 E HA 0.097 4.452 4.350 0.007 0.000 0.272 93 E C 0.887 177.416 176.600 -0.118 0.000 1.043 93 E CA -0.130 56.175 56.400 -0.158 0.000 0.895 93 E CB 1.203 30.703 29.700 -0.335 0.000 1.011 93 E HN 0.495 nan 8.360 nan 0.000 0.432 94 I N 3.222 123.792 120.570 0.000 0.000 2.628 94 I HA 0.090 4.264 4.170 0.007 0.000 0.255 94 I C 0.072 176.167 176.117 -0.036 0.000 1.119 94 I CA 0.437 61.709 61.300 -0.046 0.000 1.448 94 I CB 0.845 38.762 38.000 -0.139 0.000 1.133 94 I HN 0.302 nan 8.210 nan 0.000 0.438 95 V N 1.156 121.086 119.914 0.026 0.000 2.709 95 V HA 0.462 4.587 4.120 0.007 0.000 0.308 95 V C -1.659 174.491 176.094 0.094 0.000 1.062 95 V CA -0.721 61.539 62.300 -0.067 0.000 0.901 95 V CB 2.031 33.712 31.823 -0.238 0.000 1.003 95 V HN 0.216 nan 8.190 nan 0.000 0.425 96 F N 5.989 125.723 119.950 -0.360 0.000 2.507 96 F HA 0.815 5.346 4.527 0.007 0.000 0.325 96 F C -0.852 174.852 175.800 -0.160 0.000 1.116 96 F CA -0.520 57.257 58.000 -0.373 0.000 0.930 96 F CB 2.015 40.467 39.000 -0.914 0.000 1.146 96 F HN 0.343 nan 8.300 nan 0.000 0.447 97 V N 4.668 124.114 119.914 -0.779 0.000 2.531 97 V HA 0.806 4.931 4.120 0.007 0.000 0.301 97 V C -0.210 175.356 176.094 -0.879 0.000 1.034 97 V CA -0.594 61.359 62.300 -0.578 0.000 0.865 97 V CB 1.616 33.314 31.823 -0.209 0.000 0.995 97 V HN 1.009 nan 8.190 nan 0.000 0.424 98 G N 3.197 111.653 108.800 -0.573 0.000 2.707 98 G HA2 0.681 4.646 3.960 0.007 0.000 0.299 98 G HA3 0.681 4.646 3.960 0.007 0.000 0.299 98 G C -1.676 173.137 174.900 -0.145 0.000 1.442 98 G CA -0.460 44.436 45.100 -0.339 0.000 1.009 98 G HN 0.564 nan 8.290 nan 0.000 0.515 99 V N 1.330 121.156 119.914 -0.146 0.000 2.841 99 V HA 0.823 4.948 4.120 0.007 0.000 0.310 99 V C 0.066 176.072 176.094 -0.146 0.000 1.090 99 V CA -0.631 61.586 62.300 -0.138 0.000 0.930 99 V CB 2.306 34.019 31.823 -0.184 0.000 1.014 99 V HN 1.152 nan 8.190 nan 0.000 0.425 100 T N 0.331 114.808 114.554 -0.128 0.000 2.916 100 T HA 0.946 5.301 4.350 0.007 0.000 0.292 100 T C -0.475 174.162 174.700 -0.104 0.000 1.055 100 T CA -0.186 61.835 62.100 -0.131 0.000 1.009 100 T CB 2.061 70.841 68.868 -0.146 0.000 1.118 100 T HN 1.395 nan 8.240 nan 0.000 0.497 101 S N 0.175 115.822 115.700 -0.089 0.000 2.636 101 S HA 0.666 5.141 4.470 0.007 0.000 0.266 101 S C 1.032 175.616 174.600 -0.026 0.000 1.147 101 S CA -0.404 57.770 58.200 -0.043 0.000 0.815 101 S CB 0.708 63.893 63.200 -0.025 0.000 1.119 101 S HN 1.473 nan 8.310 nan 0.000 0.470 102 A N 0.223 123.052 122.820 0.016 0.000 1.968 102 A HA 0.172 4.496 4.320 0.007 0.000 0.217 102 A C 1.011 178.636 177.584 0.069 0.000 1.169 102 A CA 1.150 53.206 52.037 0.031 0.000 0.638 102 A CB -0.689 18.339 19.000 0.048 0.000 0.812 102 A HN 0.863 nan 8.150 nan 0.000 0.446 103 H N -0.936 118.132 119.070 -0.004 0.000 2.622 103 H HA 0.343 4.904 4.556 0.007 0.000 0.363 103 H C 1.172 176.504 175.328 0.007 0.000 1.151 103 H CA -0.194 55.862 56.048 0.014 0.000 1.184 103 H CB 1.367 31.152 29.762 0.038 0.000 1.643 103 H HN 0.355 nan 8.280 nan 0.000 0.531 104 R N 1.413 121.779 120.500 -0.223 0.000 2.105 104 R HA -0.138 4.206 4.340 0.007 0.000 0.239 104 R C 1.453 177.912 176.300 0.265 0.000 1.135 104 R CA 1.949 58.043 56.100 -0.009 0.000 0.967 104 R CB -0.392 29.921 30.300 0.022 0.000 0.861 104 R HN 0.474 nan 8.270 nan 0.000 0.442 105 S N 0.616 116.616 115.700 0.501 0.000 2.382 105 S HA -0.093 4.381 4.470 0.007 0.000 0.228 105 S C 1.991 176.716 174.600 0.208 0.000 1.027 105 S CA 1.437 59.864 58.200 0.378 0.000 0.991 105 S CB -0.250 63.143 63.200 0.321 0.000 0.823 105 S HN 0.406 nan 8.310 nan 0.000 0.469 106 S N 1.739 117.528 115.700 0.148 0.000 2.446 106 S HA 0.369 4.843 4.470 0.007 0.000 0.225 106 S C 2.227 176.615 174.600 -0.352 0.000 1.016 106 S CA 0.562 58.711 58.200 -0.085 0.000 0.943 106 S CB -0.484 62.800 63.200 0.139 0.000 0.786 106 S HN 0.747 nan 8.310 nan 0.000 0.508 107 A N 1.150 123.862 122.820 -0.181 0.000 1.855 107 A HA 0.048 4.373 4.320 0.007 0.000 0.215 107 A C 1.782 179.190 177.584 -0.292 0.000 1.191 107 A CA 1.077 52.953 52.037 -0.268 0.000 0.613 107 A CB -0.975 17.866 19.000 -0.264 0.000 0.829 107 A HN 0.461 nan 8.150 nan 0.000 0.442 108 F N 0.201 120.061 119.950 -0.150 0.000 2.095 108 F HA -0.227 4.305 4.527 0.007 0.000 0.298 108 F C 2.572 178.260 175.800 -0.186 0.000 1.104 108 F CA 1.918 59.849 58.000 -0.114 0.000 1.232 108 F CB -0.232 38.749 39.000 -0.032 0.000 0.987 108 F HN 0.304 nan 8.300 nan 0.000 0.475 109 E N 0.068 120.230 120.200 -0.064 0.000 2.031 109 E HA -0.236 4.119 4.350 0.007 0.000 0.193 109 E C 2.376 178.454 176.600 -0.871 0.000 0.994 109 E CA 1.081 57.335 56.400 -0.243 0.000 0.800 109 E CB -0.385 29.218 29.700 -0.162 0.000 0.752 109 E HN 0.388 nan 8.360 nan 0.000 0.447 110 A N 1.135 123.122 122.820 -1.389 0.000 1.908 110 A HA -0.159 4.165 4.320 0.007 0.000 0.218 110 A C 2.412 179.682 177.584 -0.524 0.000 1.181 110 A CA 1.893 53.207 52.037 -1.204 0.000 0.627 110 A CB -1.379 17.113 19.000 -0.848 0.000 0.818 110 A HN 0.386 nan 8.150 nan 0.000 0.445 111 G N -0.779 107.799 108.800 -0.370 0.000 2.514 111 G HA2 -0.314 3.650 3.960 0.007 0.000 0.217 111 G HA3 -0.314 3.650 3.960 0.007 0.000 0.217 111 G C 1.612 176.383 174.900 -0.214 0.000 1.198 111 G CA 1.158 46.123 45.100 -0.225 0.000 0.780 111 G HN 0.652 nan 8.290 nan 0.000 0.565 112 Q N -0.749 118.965 119.800 -0.143 0.000 2.061 112 Q HA -0.110 4.235 4.340 0.007 0.000 0.204 112 Q C 2.271 178.191 176.000 -0.134 0.000 0.984 112 Q CA 1.455 57.240 55.803 -0.029 0.000 0.846 112 Q CB -0.342 28.560 28.738 0.273 0.000 0.902 112 Q HN 0.547 nan 8.270 nan 0.000 0.421 113 F N 1.403 120.924 119.950 -0.714 0.000 2.046 113 F HA -0.254 4.277 4.527 0.008 0.000 0.297 113 F C 1.975 177.405 175.800 -0.617 0.000 1.123 113 F CA 1.498 58.758 58.000 -1.233 0.000 1.199 113 F CB -0.270 37.827 39.000 -1.505 0.000 0.972 113 F HN -0.044 nan 8.300 nan 0.000 0.474 114 I N -0.059 120.289 120.570 -0.370 0.000 2.194 114 I HA -0.387 3.788 4.170 0.007 0.000 0.246 114 I C 2.395 178.356 176.117 -0.261 0.000 1.093 114 I CA 1.323 62.458 61.300 -0.275 0.000 1.355 114 I CB -0.440 37.487 38.000 -0.121 0.000 1.046 114 I HN 0.311 nan 8.210 nan 0.000 0.413 115 M N -0.399 119.039 119.600 -0.270 0.000 2.156 115 M HA -0.160 4.324 4.480 0.007 0.000 0.264 115 M C 1.877 178.086 176.300 -0.152 0.000 1.067 115 M CA 1.649 56.801 55.300 -0.247 0.000 1.131 115 M CB -1.138 31.188 32.600 -0.456 0.000 1.368 115 M HN 0.164 nan 8.290 nan 0.000 0.416 116 D N -0.600 119.733 120.400 -0.111 0.000 2.144 116 D HA -0.153 4.492 4.640 0.007 0.000 0.199 116 D C 1.993 178.339 176.300 0.077 0.000 0.984 116 D CA 1.304 55.333 54.000 0.049 0.000 0.834 116 D CB -0.304 40.671 40.800 0.291 0.000 0.955 116 D HN 0.447 nan 8.370 nan 0.000 0.465 117 Y N 0.434 120.517 120.300 -0.361 0.000 2.286 117 Y HA -0.032 4.522 4.550 0.007 0.000 0.293 117 Y C 2.448 178.235 175.900 -0.188 0.000 1.124 117 Y CA -0.127 57.772 58.100 -0.335 0.000 1.178 117 Y CB 0.034 38.128 38.460 -0.609 0.000 1.010 117 Y HN -0.090 nan 8.280 nan 0.000 0.536 118 L N 0.616 121.831 121.223 -0.015 0.000 2.013 118 L HA -0.301 4.043 4.340 0.007 0.000 0.212 118 L C 2.047 178.930 176.870 0.022 0.000 1.073 118 L CA 1.806 56.655 54.840 0.015 0.000 0.753 118 L CB -0.250 41.821 42.059 0.019 0.000 0.890 118 L HN 0.113 nan 8.230 nan 0.000 0.432 119 K N -1.251 119.153 120.400 0.006 0.000 2.439 119 K HA -0.059 4.265 4.320 0.007 0.000 0.197 119 K C 1.412 178.009 176.600 -0.004 0.000 1.041 119 K CA 1.430 57.726 56.287 0.015 0.000 0.970 119 K CB 0.026 32.535 32.500 0.015 0.000 0.773 119 K HN 0.599 nan 8.250 nan 0.000 0.479 120 T N -3.646 110.887 114.554 -0.036 0.000 3.004 120 T HA 0.232 4.586 4.350 0.007 0.000 0.266 120 T C 1.443 176.085 174.700 -0.096 0.000 0.986 120 T CA -0.506 61.558 62.100 -0.060 0.000 0.902 120 T CB 0.387 69.211 68.868 -0.073 0.000 1.118 120 T HN 0.022 nan 8.240 nan 0.000 0.522 121 R N 0.423 120.860 120.500 -0.105 0.000 2.507 121 R HA 0.535 4.880 4.340 0.007 0.000 0.230 121 R C 0.525 176.764 176.300 -0.101 0.000 0.897 121 R CA 0.207 56.238 56.100 -0.114 0.000 1.006 121 R CB 0.805 31.010 30.300 -0.158 0.000 1.341 121 R HN 0.322 nan 8.270 nan 0.000 0.604 122 A N 3.818 126.592 122.820 -0.077 0.000 2.320 122 A HA 0.332 4.657 4.320 0.007 0.000 0.287 122 A C -2.204 175.201 177.584 -0.300 0.000 1.181 122 A CA -1.402 50.572 52.037 -0.104 0.000 0.831 122 A CB 0.010 19.073 19.000 0.105 0.000 1.102 122 A HN -0.072 nan 8.150 nan 0.000 0.513 123 P HA 0.257 nan 4.420 nan 0.000 0.256 123 P C -1.214 175.228 177.300 -1.431 0.000 1.688 123 P CA 0.639 63.213 63.100 -0.877 0.000 1.162 123 P CB -0.680 30.824 31.700 -0.327 0.000 1.870 124 F N 1.699 120.958 119.950 -1.152 0.000 2.556 124 F HA 0.518 5.049 4.527 0.006 0.000 0.314 124 F C 0.007 175.266 175.800 -0.902 0.000 1.106 124 F CA -0.514 57.023 58.000 -0.771 0.000 0.911 124 F CB 2.092 40.834 39.000 -0.430 0.000 1.190 124 F HN 0.159 nan 8.300 nan 0.000 0.448 125 W N 2.788 124.281 121.300 0.322 0.000 2.647 125 W HA 0.397 5.061 4.660 0.006 0.000 0.328 125 W C -0.822 175.955 176.519 0.431 0.000 1.018 125 W CA -1.082 56.441 57.345 0.297 0.000 1.245 125 W CB 1.833 31.355 29.460 0.104 0.000 1.356 125 W HN 0.319 nan 8.180 nan 0.000 0.443 126 K N 3.444 124.150 120.400 0.510 0.000 2.368 126 K HA 0.266 4.590 4.320 0.007 0.000 0.282 126 K C 0.283 177.122 176.600 0.397 0.000 1.035 126 K CA -0.085 56.422 56.287 0.367 0.000 0.973 126 K CB 1.035 33.672 32.500 0.229 0.000 0.957 126 K HN 0.485 nan 8.250 nan 0.000 0.474 127 R N 1.118 121.687 120.500 0.115 0.000 2.750 127 R HA 0.377 4.721 4.340 0.007 0.000 0.281 127 R C -0.951 175.238 176.300 -0.186 0.000 0.972 127 R CA -0.997 54.980 56.100 -0.205 0.000 0.912 127 R CB 1.740 31.519 30.300 -0.869 0.000 1.187 127 R HN 0.454 nan 8.270 nan 0.000 0.464 128 E N 1.822 121.905 120.200 -0.194 0.000 2.145 128 E HA 0.360 4.715 4.350 0.007 0.000 0.270 128 E C -0.907 175.582 176.600 -0.185 0.000 0.906 128 E CA -0.870 55.432 56.400 -0.162 0.000 0.761 128 E CB 1.786 31.429 29.700 -0.095 0.000 1.116 128 E HN 0.759 nan 8.360 nan 0.000 0.408 129 A N 4.174 126.874 122.820 -0.199 0.000 2.922 129 A HA 0.193 4.518 4.320 0.007 0.000 0.298 129 A C 0.451 177.961 177.584 -0.122 0.000 1.588 129 A CA -0.423 51.512 52.037 -0.170 0.000 1.288 129 A CB -0.619 18.269 19.000 -0.188 0.000 1.130 129 A HN 0.604 nan 8.150 nan 0.000 0.557 130 T N -0.513 113.985 114.554 -0.094 0.000 2.816 130 T HA 0.406 4.761 4.350 0.007 0.000 0.282 130 T C -1.514 173.163 174.700 -0.038 0.000 0.993 130 T CA -1.354 60.713 62.100 -0.056 0.000 0.994 130 T CB 0.530 69.371 68.868 -0.046 0.000 1.025 130 T HN 0.195 nan 8.240 nan 0.000 0.529 131 P HA -0.044 nan 4.420 nan 0.000 0.217 131 P C 0.990 178.282 177.300 -0.013 0.000 1.148 131 P CA 0.897 63.992 63.100 -0.008 0.000 0.828 131 P CB 0.054 31.754 31.700 0.000 0.000 0.783 132 E N -1.097 119.092 120.200 -0.018 0.000 2.489 132 E HA 0.331 4.685 4.350 0.007 0.000 0.193 132 E C 0.933 177.515 176.600 -0.030 0.000 1.057 132 E CA 0.355 56.744 56.400 -0.019 0.000 0.866 132 E CB -0.305 29.387 29.700 -0.013 0.000 0.916 132 E HN 0.180 nan 8.360 nan 0.000 0.500 133 G N 0.144 108.918 108.800 -0.044 0.000 2.479 133 G HA2 -0.141 3.823 3.960 0.007 0.000 0.686 133 G HA3 -0.141 3.823 3.960 0.007 0.000 0.686 133 G C -1.235 173.604 174.900 -0.101 0.000 1.295 133 G CA -0.871 44.191 45.100 -0.064 0.000 0.922 133 G HN -0.011 nan 8.290 nan 0.000 0.582 134 D N 0.264 120.579 120.400 -0.143 0.000 2.449 134 D HA 0.435 5.079 4.640 0.007 0.000 0.236 134 D C 0.797 176.947 176.300 -0.250 0.000 1.149 134 D CA 0.559 54.419 54.000 -0.233 0.000 0.878 134 D CB 0.661 41.270 40.800 -0.318 0.000 1.198 134 D HN 0.506 nan 8.370 nan 0.000 0.446 135 R N 1.711 122.030 120.500 -0.301 0.000 2.512 135 R HA 0.089 4.434 4.340 0.007 0.000 0.291 135 R C -1.248 174.925 176.300 -0.211 0.000 1.097 135 R CA -0.667 55.318 56.100 -0.192 0.000 0.940 135 R CB 0.669 30.920 30.300 -0.081 0.000 1.198 135 R HN 0.452 nan 8.270 nan 0.000 0.429 136 W N 3.947 125.263 121.300 0.028 0.000 2.397 136 W HA 0.054 4.718 4.660 0.008 0.000 0.327 136 W C 0.861 177.415 176.519 0.059 0.000 1.421 136 W CA -0.270 57.106 57.345 0.053 0.000 1.288 136 W CB 0.416 29.906 29.460 0.050 0.000 1.312 136 W HN 0.110 nan 8.180 nan 0.000 0.559 137 V N 3.977 124.085 119.914 0.323 0.000 2.673 137 V HA -0.096 4.028 4.120 0.007 0.000 0.303 137 V C 0.510 176.740 176.094 0.227 0.000 1.046 137 V CA -0.078 62.352 62.300 0.217 0.000 1.126 137 V CB 0.669 32.596 31.823 0.174 0.000 0.934 137 V HN 0.396 nan 8.190 nan 0.000 0.487 138 E N 3.307 123.602 120.200 0.158 0.000 2.354 138 E HA 0.502 4.857 4.350 0.007 0.000 0.269 138 E C 0.068 176.740 176.600 0.119 0.000 1.036 138 E CA -0.060 56.420 56.400 0.133 0.000 0.876 138 E CB 1.166 30.925 29.700 0.098 0.000 1.009 138 E HN 0.859 nan 8.360 nan 0.000 0.416 139 A N 4.912 127.799 122.820 0.111 0.000 2.366 139 A HA 0.363 4.687 4.320 0.007 0.000 0.272 139 A C -0.280 177.345 177.584 0.069 0.000 1.135 139 A CA -0.321 51.771 52.037 0.092 0.000 0.804 139 A CB 0.307 19.361 19.000 0.091 0.000 1.064 139 A HN 0.654 nan 8.150 nan 0.000 0.499 140 R N 1.534 122.071 120.500 0.061 0.000 2.308 140 R HA 0.168 4.513 4.340 0.007 0.000 0.305 140 R C 0.590 176.914 176.300 0.041 0.000 1.053 140 R CA -0.385 55.745 56.100 0.050 0.000 0.957 140 R CB 0.889 31.219 30.300 0.049 0.000 1.022 140 R HN 0.895 nan 8.270 nan 0.000 0.461 141 E N 1.839 122.061 120.200 0.036 0.000 2.160 141 E HA -0.194 4.161 4.350 0.007 0.000 0.195 141 E C 1.369 177.986 176.600 0.028 0.000 0.991 141 E CA 2.178 58.595 56.400 0.029 0.000 0.810 141 E CB 0.087 29.802 29.700 0.025 0.000 0.742 141 E HN 0.636 nan 8.360 nan 0.000 0.466 142 S N -0.410 115.308 115.700 0.031 0.000 2.428 142 S HA -0.107 4.367 4.470 0.007 0.000 0.230 142 S C 1.427 176.049 174.600 0.036 0.000 1.014 142 S CA 1.035 59.253 58.200 0.029 0.000 0.957 142 S CB -0.176 63.041 63.200 0.029 0.000 0.784 142 S HN 0.185 nan 8.310 nan 0.000 0.499 143 D N 1.527 121.952 120.400 0.040 0.000 2.149 143 D HA -0.023 4.622 4.640 0.007 0.000 0.201 143 D C 2.267 178.596 176.300 0.049 0.000 0.972 143 D CA 0.865 54.893 54.000 0.047 0.000 0.835 143 D CB -0.280 40.545 40.800 0.042 0.000 0.966 143 D HN 0.418 nan 8.370 nan 0.000 0.476 144 Q N 0.282 120.104 119.800 0.037 0.000 2.119 144 Q HA -0.102 4.242 4.340 0.007 0.000 0.201 144 Q C 2.066 178.090 176.000 0.039 0.000 0.972 144 Q CA 0.902 56.724 55.803 0.031 0.000 0.847 144 Q CB -0.122 28.629 28.738 0.022 0.000 0.903 144 Q HN 0.351 nan 8.270 nan 0.000 0.433 145 Q N 0.128 119.948 119.800 0.033 0.000 2.123 145 Q HA 0.027 4.372 4.340 0.007 0.000 0.199 145 Q C 2.050 178.065 176.000 0.025 0.000 0.966 145 Q CA 1.233 57.050 55.803 0.023 0.000 0.845 145 Q CB -0.452 28.292 28.738 0.010 0.000 0.907 145 Q HN 0.355 nan 8.270 nan 0.000 0.439 146 A N 1.164 124.011 122.820 0.045 0.000 1.883 146 A HA -0.147 4.177 4.320 0.007 0.000 0.217 146 A C 2.307 180.000 177.584 0.181 0.000 1.186 146 A CA 2.178 54.258 52.037 0.073 0.000 0.624 146 A CB -0.729 18.335 19.000 0.107 0.000 0.822 146 A HN 0.361 nan 8.150 nan 0.000 0.444 147 A N -0.340 122.614 122.820 0.224 0.000 1.873 147 A HA -0.118 4.206 4.320 0.007 0.000 0.215 147 A C 2.049 179.861 177.584 0.380 0.000 1.186 147 A CA 1.744 54.006 52.037 0.375 0.000 0.616 147 A CB -0.417 18.662 19.000 0.131 0.000 0.823 147 A HN 0.518 nan 8.150 nan 0.000 0.442 148 K N -0.202 120.306 120.400 0.180 0.000 2.442 148 K HA -0.122 4.202 4.320 0.007 0.000 0.198 148 K C 2.056 178.720 176.600 0.108 0.000 1.042 148 K CA 1.175 57.546 56.287 0.140 0.000 0.958 148 K CB -0.101 32.440 32.500 0.069 0.000 0.766 148 K HN 0.678 nan 8.250 nan 0.000 0.474 149 R N -0.148 120.362 120.500 0.018 0.000 2.193 149 R HA -0.036 4.308 4.340 0.007 0.000 0.213 149 R C 0.178 176.403 176.300 -0.125 0.000 1.055 149 R CA 0.150 56.173 56.100 -0.129 0.000 0.995 149 R CB -0.135 29.998 30.300 -0.277 0.000 0.893 149 R HN 0.046 nan 8.270 nan 0.000 0.459 150 W N 0.000 121.427 121.300 0.212 0.000 2.388 150 W HA 0.000 4.664 4.660 0.007 0.000 0.303 150 W CA 0.000 57.499 57.345 0.257 0.000 1.226 150 W CB 0.000 29.699 29.460 0.399 0.000 1.126 150 W HN 0.000 nan 8.180 nan 0.000 0.535