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 1mr3_1_F DATA FIRST_RESID 5 DATA SEQUENCE ASKLFSNLFG NKEMRILMVG LDGAGKTTVL YKLKLGEVIT TIPTIGFNVE DATA SEQUENCE TVQYKNISFT VWDVGGQDRI RSLWRHYYRN TEGVIFVIDS NDRSRIGEAR DATA SEQUENCE EVMQRMLNED ELRNAVWLVF ANKQDLPEAM SAAEITEKLG LHSIRNRPWF DATA SEQUENCE IQSTCATSGE GLYEGLEWLS NNLKNQS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.582 177.584 -0.003 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 6 S N 1.128 116.817 115.700 -0.019 0.000 2.297 6 S HA 0.387 4.851 4.470 -0.011 0.000 0.200 6 S C 1.099 175.752 174.600 0.088 0.000 1.011 6 S CA 1.190 59.407 58.200 0.028 0.000 0.938 6 S CB -0.180 63.020 63.200 -0.000 0.000 0.924 6 S HN 0.904 nan 8.310 nan 0.000 0.504 7 K N -1.103 119.397 120.400 0.167 0.000 1.618 7 K HA 0.350 4.663 4.320 -0.011 0.000 0.282 7 K C -1.308 175.349 176.600 0.095 0.000 0.754 7 K CA -0.789 55.553 56.287 0.091 0.000 0.374 7 K CB -0.172 32.333 32.500 0.009 0.000 2.724 7 K HN 0.127 nan 8.250 nan 0.000 0.958 8 L N 2.566 123.758 121.223 -0.051 0.000 2.397 8 L HA 0.354 4.688 4.340 -0.011 0.000 0.263 8 L C -0.467 176.278 176.870 -0.209 0.000 1.136 8 L CA 0.130 54.917 54.840 -0.088 0.000 1.019 8 L CB -0.417 41.556 42.059 -0.144 0.000 1.352 8 L HN 0.562 nan 8.230 nan 0.000 0.420 9 F N -0.552 119.316 119.950 -0.136 0.000 2.724 9 F HA 0.048 4.563 4.527 -0.021 0.000 0.306 9 F C 2.346 178.069 175.800 -0.127 0.000 1.100 9 F CA 0.236 58.034 58.000 -0.337 0.000 1.255 9 F CB 0.331 39.033 39.000 -0.497 0.000 1.072 9 F HN 0.404 nan 8.300 nan 0.000 0.589 10 S N 0.474 116.332 115.700 0.265 0.000 2.368 10 S HA -0.205 4.258 4.470 -0.011 0.000 0.224 10 S C 2.252 176.970 174.600 0.197 0.000 1.029 10 S CA 1.812 60.226 58.200 0.357 0.000 0.988 10 S CB -0.413 62.968 63.200 0.301 0.000 0.838 10 S HN 0.462 nan 8.310 nan 0.000 0.462 11 N N 0.881 119.636 118.700 0.092 0.000 2.171 11 N HA -0.090 4.644 4.740 -0.011 0.000 0.184 11 N C 1.922 177.457 175.510 0.042 0.000 1.021 11 N CA 1.363 54.444 53.050 0.051 0.000 0.854 11 N CB -0.551 37.941 38.487 0.008 0.000 0.994 11 N HN 0.439 nan 8.380 nan 0.000 0.426 12 L N 0.572 121.782 121.223 -0.021 0.000 1.961 12 L HA 0.022 4.355 4.340 -0.011 0.000 0.209 12 L C 2.191 179.123 176.870 0.104 0.000 1.075 12 L CA 1.689 56.490 54.840 -0.065 0.000 0.749 12 L CB -1.236 40.632 42.059 -0.318 0.000 0.890 12 L HN 0.117 nan 8.230 nan 0.000 0.433 13 F N -0.375 119.685 119.950 0.183 0.000 2.293 13 F HA 0.062 4.584 4.527 -0.009 0.000 0.300 13 F C 2.033 177.909 175.800 0.126 0.000 1.086 13 F CA 0.204 58.310 58.000 0.178 0.000 1.375 13 F CB -0.762 38.425 39.000 0.311 0.000 1.045 13 F HN 0.442 nan 8.300 nan 0.000 0.516 14 G N 1.284 110.264 108.800 0.300 0.000 2.634 14 G HA2 -0.489 3.465 3.960 -0.011 0.000 0.318 14 G HA3 -0.489 3.465 3.960 -0.011 0.000 0.318 14 G C 0.490 175.478 174.900 0.147 0.000 1.207 14 G CA 1.065 46.270 45.100 0.176 0.000 0.987 14 G HN 0.411 nan 8.290 nan 0.000 0.547 15 N N -0.231 118.522 118.700 0.089 0.000 2.194 15 N HA 0.204 4.938 4.740 -0.011 0.000 0.231 15 N C 0.339 175.863 175.510 0.024 0.000 1.247 15 N CA 0.146 53.220 53.050 0.041 0.000 0.884 15 N CB 0.234 38.732 38.487 0.019 0.000 1.146 15 N HN 0.347 nan 8.380 nan 0.000 0.516 16 K N 1.050 121.475 120.400 0.042 0.000 2.168 16 K HA 0.115 4.428 4.320 -0.011 0.000 0.258 16 K C -0.520 176.065 176.600 -0.024 0.000 1.010 16 K CA -0.095 56.197 56.287 0.009 0.000 0.929 16 K CB 0.876 33.385 32.500 0.016 0.000 0.998 16 K HN 0.273 nan 8.250 nan 0.000 0.479 17 E N 3.473 123.644 120.200 -0.048 0.000 2.035 17 E HA 0.149 4.493 4.350 -0.011 0.000 0.271 17 E C -0.795 175.738 176.600 -0.112 0.000 0.953 17 E CA -0.161 56.192 56.400 -0.077 0.000 0.777 17 E CB 0.362 30.026 29.700 -0.060 0.000 1.104 17 E HN 0.361 nan 8.360 nan 0.000 0.408 18 M N 4.302 123.794 119.600 -0.180 0.000 2.129 18 M HA 0.361 4.835 4.480 -0.011 0.000 0.348 18 M C -0.268 175.868 176.300 -0.272 0.000 1.116 18 M CA -0.344 54.813 55.300 -0.238 0.000 1.022 18 M CB 1.449 33.841 32.600 -0.348 0.000 1.599 18 M HN 0.221 nan 8.290 nan 0.000 0.449 19 R N 4.564 124.938 120.500 -0.209 0.000 2.247 19 R HA 0.571 4.905 4.340 -0.011 0.000 0.329 19 R C -1.025 175.138 176.300 -0.229 0.000 1.014 19 R CA -0.292 55.695 56.100 -0.189 0.000 0.907 19 R CB 0.721 30.963 30.300 -0.095 0.000 1.146 19 R HN 0.667 nan 8.270 nan 0.000 0.499 20 I N 3.811 124.167 120.570 -0.356 0.000 2.412 20 I HA 0.263 4.427 4.170 -0.011 0.000 0.296 20 I C -0.520 175.430 176.117 -0.279 0.000 0.987 20 I CA -1.139 59.928 61.300 -0.388 0.000 1.180 20 I CB 1.655 39.234 38.000 -0.701 0.000 1.340 20 I HN 0.272 nan 8.210 nan 0.000 0.455 21 L N 7.615 128.684 121.223 -0.255 0.000 2.298 21 L HA 0.555 4.889 4.340 -0.011 0.000 0.284 21 L C -0.706 175.952 176.870 -0.353 0.000 1.013 21 L CA -0.255 54.412 54.840 -0.289 0.000 0.824 21 L CB 1.285 43.173 42.059 -0.285 0.000 1.221 21 L HN 0.666 nan 8.230 nan 0.000 0.418 22 M N 7.363 126.766 119.600 -0.329 0.000 2.072 22 M HA 0.660 5.133 4.480 -0.011 0.000 0.331 22 M C -1.287 174.731 176.300 -0.470 0.000 1.004 22 M CA -0.550 54.551 55.300 -0.333 0.000 0.952 22 M CB 0.982 33.500 32.600 -0.137 0.000 1.511 22 M HN 0.548 nan 8.290 nan 0.000 0.422 23 V N 1.931 121.486 119.914 -0.598 0.000 3.164 23 V HA 1.152 5.265 4.120 -0.011 0.000 0.313 23 V C -0.230 175.333 176.094 -0.886 0.000 1.188 23 V CA -0.088 61.782 62.300 -0.715 0.000 1.058 23 V CB 1.378 32.717 31.823 -0.806 0.000 1.110 23 V HN 1.016 nan 8.190 nan 0.000 0.453 24 G N -0.652 107.647 108.800 -0.836 0.000 2.336 24 G HA2 0.349 4.302 3.960 -0.011 0.000 0.300 24 G HA3 0.349 4.302 3.960 -0.011 0.000 0.300 24 G C -1.402 173.317 174.900 -0.302 0.000 1.375 24 G CA -0.758 43.821 45.100 -0.867 0.000 0.885 24 G HN 0.988 nan 8.290 nan 0.000 0.599 25 L N 1.217 122.382 121.223 -0.096 0.000 2.473 25 L HA 0.232 4.565 4.340 -0.011 0.000 0.268 25 L C 0.812 177.683 176.870 0.002 0.000 1.215 25 L CA -0.651 54.203 54.840 0.023 0.000 0.823 25 L CB 0.256 42.367 42.059 0.087 0.000 1.099 25 L HN 0.761 nan 8.230 nan 0.000 0.483 26 D N 0.969 121.390 120.400 0.035 0.000 2.443 26 D HA 0.080 4.713 4.640 -0.011 0.000 0.239 26 D C 0.964 177.278 176.300 0.023 0.000 1.136 26 D CA 0.476 54.492 54.000 0.027 0.000 0.879 26 D CB 1.144 41.971 40.800 0.046 0.000 1.195 26 D HN 0.787 nan 8.370 nan 0.000 0.443 27 G N 1.113 109.921 108.800 0.014 0.000 2.195 27 G HA2 -0.309 3.644 3.960 -0.011 0.000 0.246 27 G HA3 -0.309 3.644 3.960 -0.011 0.000 0.246 27 G C 1.044 175.953 174.900 0.015 0.000 0.984 27 G CA 0.731 45.840 45.100 0.015 0.000 0.633 27 G HN 0.923 nan 8.290 nan 0.000 0.525 28 A N -0.108 122.717 122.820 0.009 0.000 1.969 28 A HA 0.476 4.789 4.320 -0.011 0.000 0.218 28 A C 2.661 180.257 177.584 0.020 0.000 1.169 28 A CA 2.535 54.581 52.037 0.016 0.000 0.635 28 A CB -0.456 18.541 19.000 -0.005 0.000 0.810 28 A HN 2.533 nan 8.150 nan 0.000 0.445 29 G N -0.662 108.143 108.800 0.009 0.000 2.145 29 G HA2 -0.200 3.754 3.960 -0.011 0.000 0.145 29 G HA3 -0.200 3.754 3.960 -0.011 0.000 0.145 29 G C 0.758 175.670 174.900 0.021 0.000 1.017 29 G CA 0.685 45.794 45.100 0.015 0.000 0.682 29 G HN 0.772 nan 8.290 nan 0.000 0.504 30 K N -0.736 119.663 120.400 -0.001 0.000 2.057 30 K HA -0.015 4.298 4.320 -0.011 0.000 0.206 30 K C 2.011 178.609 176.600 -0.003 0.000 1.050 30 K CA 1.789 58.068 56.287 -0.012 0.000 0.935 30 K CB -0.532 31.921 32.500 -0.078 0.000 0.715 30 K HN 0.135 nan 8.250 nan 0.000 0.439 31 T N 1.255 115.818 114.554 0.015 0.000 2.788 31 T HA -0.092 4.251 4.350 -0.011 0.000 0.268 31 T C 1.815 176.599 174.700 0.139 0.000 1.044 31 T CA 1.912 64.056 62.100 0.073 0.000 1.139 31 T CB -0.421 68.500 68.868 0.088 0.000 0.867 31 T HN 0.409 nan 8.240 nan 0.000 0.454 32 T N 1.827 116.427 114.554 0.076 0.000 2.746 32 T HA -0.082 4.261 4.350 -0.011 0.000 0.267 32 T C 2.157 176.894 174.700 0.061 0.000 1.039 32 T CA 0.914 63.053 62.100 0.065 0.000 1.142 32 T CB -0.530 68.348 68.868 0.017 0.000 0.866 32 T HN 0.153 nan 8.240 nan 0.000 0.444 33 V N 1.502 121.435 119.914 0.031 0.000 2.287 33 V HA -0.144 3.970 4.120 -0.011 0.000 0.248 33 V C 2.518 178.570 176.094 -0.071 0.000 1.053 33 V CA 1.498 63.802 62.300 0.006 0.000 1.027 33 V CB -0.693 31.171 31.823 0.069 0.000 0.646 33 V HN 0.437 nan 8.190 nan 0.000 0.447 34 L N -1.557 119.600 121.223 -0.110 0.000 2.012 34 L HA -0.251 4.082 4.340 -0.011 0.000 0.210 34 L C 2.512 179.221 176.870 -0.269 0.000 1.073 34 L CA 2.091 56.770 54.840 -0.269 0.000 0.748 34 L CB -0.615 41.276 42.059 -0.281 0.000 0.891 34 L HN 0.327 nan 8.230 nan 0.000 0.431 35 Y N -0.228 119.995 120.300 -0.128 0.000 2.242 35 Y HA -0.259 4.282 4.550 -0.015 0.000 0.291 35 Y C 2.605 178.441 175.900 -0.107 0.000 1.137 35 Y CA 1.406 59.443 58.100 -0.105 0.000 1.181 35 Y CB -0.153 38.263 38.460 -0.073 0.000 0.989 35 Y HN 0.052 nan 8.280 nan 0.000 0.527 36 K N 0.908 121.336 120.400 0.047 0.000 2.211 36 K HA -0.096 4.218 4.320 -0.011 0.000 0.203 36 K C 1.600 178.161 176.600 -0.065 0.000 1.050 36 K CA 1.215 57.501 56.287 -0.001 0.000 0.945 36 K CB -0.624 31.876 32.500 -0.001 0.000 0.732 36 K HN 0.336 nan 8.250 nan 0.000 0.451 37 L N 0.676 121.804 121.223 -0.159 0.000 2.191 37 L HA -0.074 4.259 4.340 -0.011 0.000 0.212 37 L C 0.589 177.260 176.870 -0.331 0.000 1.103 37 L CA 0.867 55.527 54.840 -0.300 0.000 0.769 37 L CB -0.451 41.329 42.059 -0.465 0.000 0.908 37 L HN 0.239 nan 8.230 nan 0.000 0.438 38 K N -0.063 120.205 120.400 -0.221 0.000 3.156 38 K HA -0.213 4.101 4.320 -0.011 0.000 0.266 38 K C 0.644 177.108 176.600 -0.226 0.000 0.966 38 K CA 0.168 56.356 56.287 -0.164 0.000 0.719 38 K CB -1.526 30.922 32.500 -0.087 0.000 1.333 38 K HN 0.364 nan 8.250 nan 0.000 0.468 39 L N -0.977 120.069 121.223 -0.294 0.000 2.616 39 L HA 0.183 4.517 4.340 -0.011 0.000 0.229 39 L C 1.066 177.902 176.870 -0.057 0.000 1.110 39 L CA 0.412 55.072 54.840 -0.300 0.000 0.884 39 L CB 0.708 42.529 42.059 -0.397 0.000 1.115 39 L HN 0.519 nan 8.230 nan 0.000 0.481 40 G N -0.250 108.502 108.800 -0.079 0.000 2.321 40 G HA2 0.014 3.968 3.960 -0.011 0.000 0.298 40 G HA3 0.014 3.968 3.960 -0.011 0.000 0.298 40 G C -1.613 173.233 174.900 -0.090 0.000 1.385 40 G CA -0.789 44.298 45.100 -0.023 0.000 0.856 40 G HN -0.087 nan 8.290 nan 0.000 0.584 41 E N -0.375 119.790 120.200 -0.059 0.000 2.414 41 E HA 0.322 4.666 4.350 -0.011 0.000 0.263 41 E C -0.037 176.471 176.600 -0.153 0.000 1.000 41 E CA -0.353 55.995 56.400 -0.087 0.000 0.914 41 E CB 0.847 30.528 29.700 -0.032 0.000 0.948 41 E HN 0.288 nan 8.360 nan 0.000 0.444 42 V N 6.632 126.385 119.914 -0.268 0.000 2.389 42 V HA 0.103 4.216 4.120 -0.011 0.000 0.264 42 V C 0.228 176.238 176.094 -0.141 0.000 1.049 42 V CA -0.381 61.728 62.300 -0.319 0.000 0.932 42 V CB 0.474 31.885 31.823 -0.687 0.000 1.011 42 V HN 0.551 nan 8.190 nan 0.000 0.475 43 I N 4.376 124.892 120.570 -0.091 0.000 2.353 43 I HA 0.322 4.486 4.170 -0.011 0.000 0.293 43 I C 0.601 176.695 176.117 -0.038 0.000 0.992 43 I CA 0.055 61.330 61.300 -0.042 0.000 1.268 43 I CB 1.435 39.422 38.000 -0.022 0.000 1.387 43 I HN 0.472 nan 8.210 nan 0.000 0.478 44 T N 4.746 119.287 114.554 -0.022 0.000 2.749 44 T HA 0.352 4.695 4.350 -0.011 0.000 0.287 44 T C 0.241 174.926 174.700 -0.025 0.000 0.970 44 T CA -0.254 61.829 62.100 -0.029 0.000 0.980 44 T CB 1.135 69.994 68.868 -0.014 0.000 0.924 44 T HN 0.658 nan 8.240 nan 0.000 0.456 45 T N 3.265 117.794 114.554 -0.042 0.000 2.876 45 T HA 0.665 5.009 4.350 -0.011 0.000 0.289 45 T C -0.739 173.931 174.700 -0.050 0.000 1.014 45 T CA -0.737 61.349 62.100 -0.023 0.000 0.986 45 T CB 0.431 69.303 68.868 0.007 0.000 1.021 45 T HN 0.499 nan 8.240 nan 0.000 0.458 46 I N 7.037 127.600 120.570 -0.011 0.000 2.621 46 I HA 0.277 4.441 4.170 -0.011 0.000 0.276 46 I C -1.939 174.214 176.117 0.059 0.000 1.118 46 I CA -2.281 59.020 61.300 0.003 0.000 1.159 46 I CB 1.853 39.859 38.000 0.010 0.000 1.357 46 I HN 0.436 nan 8.210 nan 0.000 0.513 47 P HA -0.145 nan 4.420 nan 0.000 0.216 47 P C 0.666 178.038 177.300 0.121 0.000 1.153 47 P CA 1.457 64.642 63.100 0.140 0.000 0.858 47 P CB 0.241 32.091 31.700 0.251 0.000 0.789 48 T N -1.923 112.721 114.554 0.150 0.000 2.893 48 T HA 0.398 4.742 4.350 -0.011 0.000 0.293 48 T C -0.601 174.173 174.700 0.123 0.000 1.027 48 T CA -1.158 61.008 62.100 0.109 0.000 0.988 48 T CB 0.474 69.389 68.868 0.078 0.000 1.043 48 T HN -0.187 nan 8.240 nan 0.000 0.461 49 I N 4.198 124.815 120.570 0.077 0.000 2.741 49 I HA 0.328 4.491 4.170 -0.011 0.000 0.288 49 I C 1.373 177.546 176.117 0.093 0.000 1.192 49 I CA 2.101 63.442 61.300 0.069 0.000 1.426 49 I CB -0.015 38.011 38.000 0.043 0.000 1.367 49 I HN 1.109 nan 8.210 nan 0.000 0.563 50 G N 5.758 114.615 108.800 0.096 0.000 2.195 50 G HA2 -0.312 3.641 3.960 -0.011 0.000 0.246 50 G HA3 -0.312 3.641 3.960 -0.011 0.000 0.246 50 G C -0.054 174.961 174.900 0.193 0.000 0.984 50 G CA 0.073 45.242 45.100 0.115 0.000 0.633 50 G HN 0.607 nan 8.290 nan 0.000 0.525 51 F N 3.230 123.175 119.950 -0.009 0.000 2.307 51 F HA 0.527 5.048 4.527 -0.009 0.000 0.369 51 F C -0.006 175.746 175.800 -0.079 0.000 1.076 51 F CA -1.812 56.154 58.000 -0.056 0.000 1.149 51 F CB 0.050 39.007 39.000 -0.072 0.000 1.410 51 F HN 0.111 nan 8.300 nan 0.000 0.481 52 N N 4.723 123.243 118.700 -0.300 0.000 2.419 52 N HA 0.444 5.178 4.740 -0.011 0.000 0.264 52 N C -1.302 173.915 175.510 -0.488 0.000 1.031 52 N CA -0.519 52.349 53.050 -0.303 0.000 0.951 52 N CB 2.016 40.425 38.487 -0.130 0.000 1.101 52 N HN 0.184 nan 8.380 nan 0.000 0.488 53 V N 2.233 121.888 119.914 -0.432 0.000 2.495 53 V HA 0.272 4.385 4.120 -0.011 0.000 0.298 53 V C -0.161 175.829 176.094 -0.175 0.000 1.031 53 V CA -0.694 61.384 62.300 -0.370 0.000 0.871 53 V CB 1.834 33.392 31.823 -0.441 0.000 0.988 53 V HN 0.639 nan 8.190 nan 0.000 0.432 54 E N 2.370 122.495 120.200 -0.125 0.000 2.179 54 E HA 0.672 5.016 4.350 -0.011 0.000 0.275 54 E C -0.555 176.004 176.600 -0.069 0.000 0.945 54 E CA -0.493 55.855 56.400 -0.087 0.000 0.792 54 E CB 2.244 31.895 29.700 -0.081 0.000 1.125 54 E HN 0.854 nan 8.360 nan 0.000 0.397 55 T N -1.488 113.035 114.554 -0.053 0.000 2.906 55 T HA 0.661 5.005 4.350 -0.011 0.000 0.295 55 T C -0.716 173.969 174.700 -0.024 0.000 1.061 55 T CA -0.755 61.338 62.100 -0.011 0.000 1.000 55 T CB 1.441 70.322 68.868 0.021 0.000 1.103 55 T HN 0.150 nan 8.240 nan 0.000 0.486 56 V N 1.810 121.744 119.914 0.034 0.000 2.686 56 V HA 0.644 4.758 4.120 -0.011 0.000 0.306 56 V C -1.076 175.093 176.094 0.124 0.000 1.065 56 V CA -0.688 61.625 62.300 0.022 0.000 0.894 56 V CB 1.943 33.719 31.823 -0.077 0.000 1.004 56 V HN 1.036 nan 8.190 nan 0.000 0.424 57 Q N 3.606 123.464 119.800 0.096 0.000 2.327 57 Q HA 0.509 4.843 4.340 -0.011 0.000 0.270 57 Q C -1.787 174.308 176.000 0.158 0.000 1.022 57 Q CA -0.447 55.420 55.803 0.106 0.000 0.773 57 Q CB 1.563 30.331 28.738 0.051 0.000 1.251 57 Q HN 0.713 nan 8.270 nan 0.000 0.457 58 Y N 5.277 125.608 120.300 0.052 0.000 2.363 58 Y HA 0.402 4.950 4.550 -0.004 0.000 0.325 58 Y C -0.016 175.923 175.900 0.065 0.000 0.984 58 Y CA -0.439 57.704 58.100 0.072 0.000 1.248 58 Y CB 0.479 39.017 38.460 0.131 0.000 1.116 58 Y HN 0.882 nan 8.280 nan 0.000 0.470 59 K N 1.598 121.753 120.400 -0.407 0.000 1.692 59 K HA -0.354 3.960 4.320 -0.011 0.000 0.132 59 K C 0.063 176.573 176.600 -0.149 0.000 1.028 59 K CA 1.957 58.044 56.287 -0.334 0.000 0.304 59 K CB -0.961 31.241 32.500 -0.497 0.000 0.686 59 K HN 0.682 nan 8.250 nan 0.000 0.815 60 N N 1.040 119.673 118.700 -0.112 0.000 2.235 60 N HA 0.157 4.890 4.740 -0.011 0.000 0.209 60 N C -0.535 174.915 175.510 -0.100 0.000 1.122 60 N CA 0.378 53.382 53.050 -0.077 0.000 0.845 60 N CB 0.271 38.724 38.487 -0.057 0.000 1.004 60 N HN 0.192 nan 8.380 nan 0.000 0.499 61 I N 0.537 121.050 120.570 -0.096 0.000 2.377 61 I HA 0.229 4.393 4.170 -0.011 0.000 0.293 61 I C 0.370 176.414 176.117 -0.123 0.000 0.987 61 I CA -0.499 60.673 61.300 -0.213 0.000 1.185 61 I CB 1.417 39.211 38.000 -0.343 0.000 1.341 61 I HN -0.210 nan 8.210 nan 0.000 0.455 62 S N 6.359 121.920 115.700 -0.232 0.000 2.532 62 S HA 0.732 5.195 4.470 -0.011 0.000 0.299 62 S C -1.233 173.208 174.600 -0.265 0.000 1.105 62 S CA -0.345 57.783 58.200 -0.121 0.000 1.018 62 S CB 0.752 63.909 63.200 -0.073 0.000 1.021 62 S HN 0.263 nan 8.310 nan 0.000 0.483 63 F N 2.290 122.188 119.950 -0.086 0.000 2.467 63 F HA 0.477 5.000 4.527 -0.007 0.000 0.336 63 F C 0.530 176.270 175.800 -0.099 0.000 1.123 63 F CA -0.399 57.537 58.000 -0.108 0.000 0.964 63 F CB 2.505 41.438 39.000 -0.112 0.000 1.136 63 F HN 0.376 nan 8.300 nan 0.000 0.447 64 T N 3.610 118.179 114.554 0.025 0.000 2.812 64 T HA 0.667 5.010 4.350 -0.011 0.000 0.282 64 T C -0.942 173.679 174.700 -0.131 0.000 0.990 64 T CA -0.595 61.482 62.100 -0.038 0.000 0.960 64 T CB 1.461 70.306 68.868 -0.039 0.000 0.948 64 T HN 0.245 nan 8.240 nan 0.000 0.438 65 V N 4.275 124.117 119.914 -0.119 0.000 2.709 65 V HA 0.861 4.974 4.120 -0.011 0.000 0.308 65 V C -1.146 174.884 176.094 -0.106 0.000 1.062 65 V CA -0.928 61.261 62.300 -0.185 0.000 0.901 65 V CB 1.728 33.474 31.823 -0.129 0.000 1.003 65 V HN 1.017 nan 8.190 nan 0.000 0.425 66 W N 2.134 123.241 121.300 -0.322 0.000 3.146 66 W HA 0.721 5.376 4.660 -0.009 0.000 0.319 66 W C -1.637 174.728 176.519 -0.257 0.000 1.258 66 W CA -0.888 56.237 57.345 -0.365 0.000 1.189 66 W CB 0.715 29.817 29.460 -0.596 0.000 1.412 66 W HN 0.416 nan 8.180 nan 0.000 0.567 67 D N 2.134 122.627 120.400 0.156 0.000 2.256 67 D HA 0.412 5.046 4.640 -0.011 0.000 0.250 67 D C 0.163 176.621 176.300 0.263 0.000 1.093 67 D CA -0.084 53.979 54.000 0.105 0.000 0.882 67 D CB 1.798 42.653 40.800 0.092 0.000 1.185 67 D HN 0.506 nan 8.370 nan 0.000 0.437 68 V N -1.106 118.905 119.914 0.161 0.000 3.103 68 V HA 1.027 5.140 4.120 -0.011 0.000 0.318 68 V C 0.256 176.503 176.094 0.256 0.000 1.114 68 V CA -0.782 61.703 62.300 0.309 0.000 1.020 68 V CB 1.873 33.866 31.823 0.285 0.000 1.085 68 V HN 0.613 nan 8.190 nan 0.000 0.446 69 G N -0.460 108.522 108.800 0.302 0.000 2.677 69 G HA2 0.547 4.500 3.960 -0.011 0.000 0.291 69 G HA3 0.547 4.500 3.960 -0.011 0.000 0.291 69 G C 0.454 175.478 174.900 0.207 0.000 1.435 69 G CA -0.073 45.160 45.100 0.222 0.000 0.826 69 G HN 1.242 nan 8.290 nan 0.000 0.491 70 G N -0.409 108.486 108.800 0.158 0.000 2.469 70 G HA2 -0.140 3.814 3.960 -0.011 0.000 0.220 70 G HA3 -0.140 3.814 3.960 -0.011 0.000 0.220 70 G C 1.120 176.085 174.900 0.108 0.000 1.136 70 G CA 0.958 46.134 45.100 0.128 0.000 0.759 70 G HN 0.477 nan 8.290 nan 0.000 0.562 71 Q N 1.092 120.953 119.800 0.101 0.000 2.247 71 Q HA 0.105 4.438 4.340 -0.011 0.000 0.205 71 Q C -0.360 175.682 176.000 0.070 0.000 0.896 71 Q CA -0.144 55.703 55.803 0.073 0.000 0.950 71 Q CB 0.221 28.996 28.738 0.060 0.000 1.054 71 Q HN 0.382 nan 8.270 nan 0.000 0.482 72 D N 1.493 121.960 120.400 0.111 0.000 2.472 72 D HA -0.008 4.625 4.640 -0.011 0.000 0.237 72 D C 0.198 176.457 176.300 -0.069 0.000 1.141 72 D CA 0.561 54.613 54.000 0.086 0.000 0.875 72 D CB 0.712 41.646 40.800 0.223 0.000 1.192 72 D HN -0.236 nan 8.370 nan 0.000 0.450 73 R N 2.466 122.845 120.500 -0.202 0.000 2.335 73 R HA 0.312 4.646 4.340 -0.011 0.000 0.302 73 R C -0.059 175.881 176.300 -0.599 0.000 1.147 73 R CA -0.764 55.169 56.100 -0.278 0.000 1.111 73 R CB 0.394 30.582 30.300 -0.187 0.000 1.122 73 R HN 0.528 nan 8.270 nan 0.000 0.557 74 I N 2.910 123.072 120.570 -0.679 0.000 2.880 74 I HA -0.087 4.077 4.170 -0.011 0.000 0.296 74 I C 0.099 175.717 176.117 -0.831 0.000 1.220 74 I CA 0.647 61.311 61.300 -1.059 0.000 1.435 74 I CB 0.345 38.066 38.000 -0.464 0.000 1.339 74 I HN 0.245 nan 8.210 nan 0.000 0.583 75 R N 4.344 124.196 120.500 -1.081 0.000 2.832 75 R HA 0.323 4.657 4.340 -0.011 0.000 0.271 75 R C 0.946 177.084 176.300 -0.270 0.000 0.996 75 R CA -0.680 55.094 56.100 -0.544 0.000 0.977 75 R CB 1.625 31.631 30.300 -0.490 0.000 1.168 75 R HN 0.695 nan 8.270 nan 0.000 0.482 76 S N 1.063 116.670 115.700 -0.154 0.000 2.380 76 S HA -0.195 4.269 4.470 -0.011 0.000 0.229 76 S C 1.818 176.413 174.600 -0.008 0.000 1.043 76 S CA 1.550 59.710 58.200 -0.067 0.000 1.038 76 S CB -0.169 62.992 63.200 -0.064 0.000 0.872 76 S HN 0.468 nan 8.310 nan 0.000 0.456 77 L N 0.635 121.854 121.223 -0.007 0.000 2.079 77 L HA -0.072 4.262 4.340 -0.011 0.000 0.210 77 L C 1.790 178.787 176.870 0.213 0.000 1.081 77 L CA 1.630 56.500 54.840 0.050 0.000 0.752 77 L CB -0.878 41.199 42.059 0.031 0.000 0.896 77 L HN 0.351 nan 8.230 nan 0.000 0.433 78 W N 0.314 121.507 121.300 -0.178 0.000 2.338 78 W HA -0.153 4.502 4.660 -0.009 0.000 0.304 78 W C 2.827 179.121 176.519 -0.375 0.000 1.212 78 W CA 1.505 58.733 57.345 -0.195 0.000 1.264 78 W CB -0.792 28.486 29.460 -0.302 0.000 1.142 78 W HN 0.096 nan 8.180 nan 0.000 0.512 79 R N -1.281 119.176 120.500 -0.072 0.000 2.189 79 R HA -0.137 4.196 4.340 -0.011 0.000 0.223 79 R C 1.850 178.238 176.300 0.146 0.000 1.092 79 R CA 1.402 57.484 56.100 -0.031 0.000 0.989 79 R CB -0.612 29.735 30.300 0.078 0.000 0.876 79 R HN 0.263 nan 8.270 nan 0.000 0.457 80 H N -0.436 118.650 119.070 0.027 0.000 2.357 80 H HA -0.115 4.434 4.556 -0.011 0.000 0.301 80 H C 1.260 176.608 175.328 0.034 0.000 1.082 80 H CA 1.664 57.700 56.048 -0.021 0.000 1.342 80 H CB -0.036 29.633 29.762 -0.155 0.000 1.389 80 H HN 0.131 nan 8.280 nan 0.000 0.511 81 Y N -0.619 119.795 120.300 0.191 0.000 2.200 81 Y HA -0.224 4.320 4.550 -0.009 0.000 0.290 81 Y C 2.346 178.428 175.900 0.303 0.000 1.137 81 Y CA 1.615 59.860 58.100 0.241 0.000 1.163 81 Y CB -0.793 37.947 38.460 0.467 0.000 0.988 81 Y HN 0.346 nan 8.280 nan 0.000 0.518 82 Y N -0.127 120.394 120.300 0.369 0.000 2.097 82 Y HA -0.328 4.215 4.550 -0.011 0.000 0.282 82 Y C 2.520 178.499 175.900 0.132 0.000 1.152 82 Y CA 0.875 59.121 58.100 0.242 0.000 1.136 82 Y CB -0.318 38.304 38.460 0.269 0.000 0.975 82 Y HN 0.024 nan 8.280 nan 0.000 0.498 83 R N 0.033 120.688 120.500 0.259 0.000 2.159 83 R HA -0.200 4.134 4.340 -0.011 0.000 0.237 83 R C 1.363 177.691 176.300 0.048 0.000 1.131 83 R CA 1.526 57.695 56.100 0.115 0.000 0.982 83 R CB -0.483 29.844 30.300 0.045 0.000 0.868 83 R HN 0.275 nan 8.270 nan 0.000 0.453 84 N N 0.297 119.013 118.700 0.027 0.000 2.314 84 N HA -0.016 4.718 4.740 -0.011 0.000 0.200 84 N C -0.900 174.631 175.510 0.035 0.000 1.135 84 N CA 0.211 53.259 53.050 -0.003 0.000 0.835 84 N CB 0.586 39.038 38.487 -0.060 0.000 0.989 84 N HN -0.072 nan 8.380 nan 0.000 0.478 85 T N -0.154 114.442 114.554 0.070 0.000 2.799 85 T HA 0.225 4.569 4.350 -0.011 0.000 0.286 85 T C 0.664 175.363 174.700 -0.001 0.000 0.973 85 T CA -0.388 61.730 62.100 0.030 0.000 1.035 85 T CB 1.717 70.614 68.868 0.049 0.000 0.932 85 T HN 0.160 nan 8.240 nan 0.000 0.469 86 E N 1.340 121.513 120.200 -0.045 0.000 2.340 86 E HA 0.252 4.596 4.350 -0.011 0.000 0.198 86 E C 0.942 177.513 176.600 -0.049 0.000 0.961 86 E CA -0.307 56.067 56.400 -0.045 0.000 0.905 86 E CB 0.677 30.334 29.700 -0.071 0.000 0.884 86 E HN 0.714 nan 8.360 nan 0.000 0.491 87 G N 0.593 109.337 108.800 -0.094 0.000 2.719 87 G HA2 0.485 4.439 3.960 -0.011 0.000 0.298 87 G HA3 0.485 4.439 3.960 -0.011 0.000 0.298 87 G C -1.342 173.446 174.900 -0.187 0.000 1.411 87 G CA -0.417 44.625 45.100 -0.096 0.000 0.991 87 G HN -0.055 nan 8.290 nan 0.000 0.509 88 V N 2.518 122.276 119.914 -0.259 0.000 2.495 88 V HA 0.519 4.632 4.120 -0.011 0.000 0.298 88 V C -0.215 175.556 176.094 -0.539 0.000 1.031 88 V CA -0.630 61.366 62.300 -0.508 0.000 0.871 88 V CB 1.623 32.866 31.823 -0.967 0.000 0.988 88 V HN 0.629 nan 8.190 nan 0.000 0.432 89 I N 4.805 125.085 120.570 -0.484 0.000 2.389 89 I HA 0.407 4.571 4.170 -0.011 0.000 0.288 89 I C -1.062 174.789 176.117 -0.443 0.000 0.999 89 I CA -0.304 60.705 61.300 -0.485 0.000 1.129 89 I CB 1.539 39.240 38.000 -0.498 0.000 1.288 89 I HN 0.508 nan 8.210 nan 0.000 0.444 90 F N 7.256 126.914 119.950 -0.487 0.000 2.388 90 F HA 0.479 4.999 4.527 -0.012 0.000 0.358 90 F C -0.240 175.469 175.800 -0.153 0.000 1.122 90 F CA -0.583 57.234 58.000 -0.306 0.000 1.056 90 F CB 1.128 39.989 39.000 -0.232 0.000 1.155 90 F HN 0.045 nan 8.300 nan 0.000 0.461 91 V N 6.940 126.748 119.914 -0.176 0.000 2.465 91 V HA 0.336 4.450 4.120 -0.011 0.000 0.279 91 V C 0.107 176.268 176.094 0.110 0.000 1.045 91 V CA -0.625 61.700 62.300 0.042 0.000 0.938 91 V CB 1.218 33.047 31.823 0.011 0.000 0.986 91 V HN 0.441 nan 8.190 nan 0.000 0.467 92 I N 3.236 123.918 120.570 0.187 0.000 2.509 92 I HA 0.339 4.502 4.170 -0.011 0.000 0.293 92 I C -0.242 175.940 176.117 0.108 0.000 1.020 92 I CA -0.472 60.931 61.300 0.173 0.000 1.088 92 I CB 1.904 40.009 38.000 0.176 0.000 1.267 92 I HN 0.597 nan 8.210 nan 0.000 0.430 93 D N 4.167 124.618 120.400 0.085 0.000 2.374 93 D HA 0.132 4.765 4.640 -0.011 0.000 0.240 93 D C 0.873 177.204 176.300 0.053 0.000 1.229 93 D CA 0.166 54.200 54.000 0.057 0.000 0.895 93 D CB 1.000 41.828 40.800 0.047 0.000 1.046 93 D HN 0.377 nan 8.370 nan 0.000 0.498 94 S N 3.271 118.997 115.700 0.045 0.000 2.469 94 S HA -0.173 4.291 4.470 -0.011 0.000 0.238 94 S C 1.451 176.066 174.600 0.026 0.000 0.998 94 S CA 0.541 58.762 58.200 0.035 0.000 0.957 94 S CB -0.051 63.164 63.200 0.026 0.000 0.764 94 S HN 0.532 nan 8.310 nan 0.000 0.514 95 N N 1.391 120.105 118.700 0.024 0.000 2.270 95 N HA 0.024 4.758 4.740 -0.011 0.000 0.198 95 N C -0.769 174.754 175.510 0.021 0.000 1.117 95 N CA 0.108 53.170 53.050 0.019 0.000 0.845 95 N CB 0.270 38.765 38.487 0.014 0.000 0.980 95 N HN 0.014 nan 8.380 nan 0.000 0.486 96 D N 0.086 120.503 120.400 0.028 0.000 2.485 96 D HA 0.229 4.863 4.640 -0.011 0.000 0.256 96 D C 0.675 176.994 176.300 0.031 0.000 1.141 96 D CA -0.213 53.805 54.000 0.030 0.000 0.942 96 D CB 0.272 41.094 40.800 0.036 0.000 1.003 96 D HN 0.112 nan 8.370 nan 0.000 0.507 97 R N 0.274 120.788 120.500 0.024 0.000 2.148 97 R HA -0.090 4.244 4.340 -0.011 0.000 0.227 97 R C 2.111 178.424 176.300 0.023 0.000 1.103 97 R CA 1.187 57.300 56.100 0.021 0.000 0.983 97 R CB 0.054 30.363 30.300 0.016 0.000 0.874 97 R HN 0.318 nan 8.270 nan 0.000 0.451 98 S N 0.554 116.268 115.700 0.024 0.000 2.447 98 S HA -0.093 4.371 4.470 -0.011 0.000 0.233 98 S C 1.628 176.247 174.600 0.032 0.000 1.006 98 S CA 0.733 58.948 58.200 0.025 0.000 0.957 98 S CB 0.038 63.252 63.200 0.024 0.000 0.773 98 S HN 0.297 nan 8.310 nan 0.000 0.507 99 R N -0.721 119.802 120.500 0.039 0.000 2.508 99 R HA 0.413 4.746 4.340 -0.011 0.000 0.300 99 R C 1.185 177.519 176.300 0.057 0.000 0.970 99 R CA -0.035 56.095 56.100 0.051 0.000 1.102 99 R CB -0.097 30.238 30.300 0.060 0.000 1.246 99 R HN 0.338 nan 8.270 nan 0.000 0.539 100 I N 0.806 121.403 120.570 0.044 0.000 2.394 100 I HA -0.059 4.105 4.170 -0.011 0.000 0.251 100 I C 1.974 178.108 176.117 0.029 0.000 1.136 100 I CA 1.369 62.693 61.300 0.040 0.000 1.425 100 I CB -0.243 37.772 38.000 0.025 0.000 1.079 100 I HN 0.165 nan 8.210 nan 0.000 0.425 101 G N -0.490 108.325 108.800 0.025 0.000 2.408 101 G HA2 -0.277 3.677 3.960 -0.011 0.000 0.217 101 G HA3 -0.277 3.677 3.960 -0.011 0.000 0.217 101 G C 1.587 176.505 174.900 0.030 0.000 1.150 101 G CA 0.770 45.881 45.100 0.017 0.000 0.776 101 G HN 0.524 nan 8.290 nan 0.000 0.542 102 E N 0.452 120.682 120.200 0.051 0.000 2.072 102 E HA -0.008 4.336 4.350 -0.011 0.000 0.191 102 E C 2.762 179.425 176.600 0.104 0.000 0.985 102 E CA 0.891 57.337 56.400 0.076 0.000 0.801 102 E CB -0.215 29.536 29.700 0.086 0.000 0.750 102 E HN 0.316 nan 8.360 nan 0.000 0.452 103 A N 1.839 124.728 122.820 0.115 0.000 1.902 103 A HA -0.217 4.096 4.320 -0.011 0.000 0.217 103 A C 2.229 179.824 177.584 0.017 0.000 1.181 103 A CA 1.607 53.745 52.037 0.167 0.000 0.623 103 A CB -0.634 18.480 19.000 0.191 0.000 0.818 103 A HN 0.252 nan 8.150 nan 0.000 0.443 104 R N -0.088 120.397 120.500 -0.025 0.000 2.083 104 R HA -0.213 4.121 4.340 -0.011 0.000 0.237 104 R C 2.223 178.483 176.300 -0.066 0.000 1.137 104 R CA 1.986 58.033 56.100 -0.088 0.000 0.951 104 R CB -0.399 29.862 30.300 -0.064 0.000 0.851 104 R HN 0.723 nan 8.270 nan 0.000 0.434 105 E N -0.121 120.075 120.200 -0.006 0.000 2.058 105 E HA -0.170 4.173 4.350 -0.011 0.000 0.194 105 E C 1.910 178.540 176.600 0.051 0.000 0.997 105 E CA 1.753 58.163 56.400 0.017 0.000 0.801 105 E CB 0.056 29.780 29.700 0.040 0.000 0.746 105 E HN 0.257 nan 8.360 nan 0.000 0.450 106 V N 1.350 121.329 119.914 0.108 0.000 2.295 106 V HA -0.282 3.832 4.120 -0.011 0.000 0.246 106 V C 2.547 178.743 176.094 0.170 0.000 1.049 106 V CA 2.101 64.527 62.300 0.209 0.000 1.024 106 V CB -0.501 31.538 31.823 0.360 0.000 0.648 106 V HN 0.449 nan 8.190 nan 0.000 0.447 107 M N -0.707 118.858 119.600 -0.057 0.000 2.159 107 M HA -0.198 4.275 4.480 -0.011 0.000 0.263 107 M C 2.350 178.585 176.300 -0.107 0.000 1.063 107 M CA 1.657 56.809 55.300 -0.248 0.000 1.110 107 M CB -0.177 31.961 32.600 -0.770 0.000 1.374 107 M HN 0.316 nan 8.290 nan 0.000 0.411 108 Q N 0.171 119.900 119.800 -0.118 0.000 2.119 108 Q HA -0.139 4.194 4.340 -0.011 0.000 0.201 108 Q C 2.016 177.982 176.000 -0.057 0.000 0.972 108 Q CA 1.389 57.117 55.803 -0.125 0.000 0.847 108 Q CB -0.409 28.266 28.738 -0.105 0.000 0.903 108 Q HN 0.609 nan 8.270 nan 0.000 0.433 109 R N -0.034 120.480 120.500 0.024 0.000 2.081 109 R HA -0.019 4.315 4.340 -0.011 0.000 0.235 109 R C 2.360 178.722 176.300 0.103 0.000 1.131 109 R CA 1.232 57.377 56.100 0.074 0.000 0.960 109 R CB -0.226 30.153 30.300 0.133 0.000 0.856 109 R HN 0.292 nan 8.270 nan 0.000 0.436 110 M N 0.414 120.107 119.600 0.155 0.000 2.229 110 M HA -0.127 4.347 4.480 -0.011 0.000 0.264 110 M C 2.111 178.450 176.300 0.064 0.000 1.063 110 M CA 1.389 56.810 55.300 0.201 0.000 1.114 110 M CB -0.183 32.660 32.600 0.405 0.000 1.387 110 M HN 0.128 nan 8.290 nan 0.000 0.420 111 L N 0.042 121.170 121.223 -0.159 0.000 2.362 111 L HA -0.146 4.188 4.340 -0.011 0.000 0.219 111 L C 1.423 178.164 176.870 -0.215 0.000 1.134 111 L CA 0.568 55.146 54.840 -0.437 0.000 0.807 111 L CB -0.459 41.247 42.059 -0.590 0.000 0.927 111 L HN 0.373 nan 8.230 nan 0.000 0.447 112 N N -0.750 117.893 118.700 -0.094 0.000 2.230 112 N HA 0.038 4.772 4.740 -0.011 0.000 0.202 112 N C -0.054 175.466 175.510 0.017 0.000 1.119 112 N CA 0.153 53.178 53.050 -0.042 0.000 0.851 112 N CB 0.546 39.016 38.487 -0.028 0.000 0.990 112 N HN 0.206 nan 8.380 nan 0.000 0.497 113 E N 1.377 121.603 120.200 0.044 0.000 2.223 113 E HA 0.034 4.378 4.350 -0.011 0.000 0.282 113 E C 0.439 177.096 176.600 0.095 0.000 1.046 113 E CA -0.131 56.335 56.400 0.110 0.000 0.857 113 E CB 1.161 30.948 29.700 0.145 0.000 1.055 113 E HN 0.109 nan 8.360 nan 0.000 0.409 114 D N 2.304 122.768 120.400 0.107 0.000 2.123 114 D HA -0.172 4.461 4.640 -0.011 0.000 0.196 114 D C 0.857 177.224 176.300 0.111 0.000 0.992 114 D CA 1.142 55.196 54.000 0.090 0.000 0.833 114 D CB 0.333 41.183 40.800 0.083 0.000 0.954 114 D HN 0.411 nan 8.370 nan 0.000 0.455 115 E N -0.093 120.210 120.200 0.171 0.000 2.516 115 E HA 0.013 4.356 4.350 -0.011 0.000 0.199 115 E C 1.393 178.097 176.600 0.172 0.000 1.069 115 E CA 0.122 56.642 56.400 0.200 0.000 0.876 115 E CB 0.212 30.096 29.700 0.308 0.000 0.843 115 E HN 0.406 nan 8.360 nan 0.000 0.530 116 L N 0.069 121.357 121.223 0.108 0.000 3.135 116 L HA 0.193 4.527 4.340 -0.011 0.000 0.279 116 L C 2.011 178.947 176.870 0.111 0.000 1.200 116 L CA -0.146 54.745 54.840 0.084 0.000 1.016 116 L CB 0.267 42.334 42.059 0.013 0.000 1.391 116 L HN 0.003 nan 8.230 nan 0.000 0.588 117 R N -0.234 120.313 120.500 0.079 0.000 2.139 117 R HA -0.140 4.194 4.340 -0.011 0.000 0.243 117 R C 0.961 177.303 176.300 0.070 0.000 1.145 117 R CA 1.746 57.880 56.100 0.056 0.000 0.976 117 R CB -0.400 29.925 30.300 0.042 0.000 0.866 117 R HN 0.302 nan 8.270 nan 0.000 0.449 118 N N 0.776 119.523 118.700 0.079 0.000 2.280 118 N HA 0.122 4.856 4.740 -0.011 0.000 0.192 118 N C -0.171 175.398 175.510 0.098 0.000 1.109 118 N CA 0.608 53.703 53.050 0.074 0.000 0.855 118 N CB 0.795 39.312 38.487 0.050 0.000 0.974 118 N HN 0.307 nan 8.380 nan 0.000 0.482 119 A N 1.449 124.354 122.820 0.140 0.000 2.450 119 A HA 0.355 4.669 4.320 -0.011 0.000 0.255 119 A C 0.877 178.624 177.584 0.272 0.000 1.096 119 A CA -0.517 51.618 52.037 0.163 0.000 0.778 119 A CB 0.228 19.320 19.000 0.153 0.000 1.031 119 A HN 0.058 nan 8.150 nan 0.000 0.494 120 V N 0.409 120.451 119.914 0.214 0.000 2.924 120 V HA 0.275 4.389 4.120 -0.011 0.000 0.305 120 V C 0.115 176.496 176.094 0.479 0.000 1.073 120 V CA -0.696 61.808 62.300 0.339 0.000 1.098 120 V CB 0.656 32.594 31.823 0.192 0.000 1.000 120 V HN 0.813 nan 8.190 nan 0.000 0.484 121 W N 5.410 126.920 121.300 0.350 0.000 2.318 121 W HA 0.590 5.245 4.660 -0.009 0.000 0.315 121 W C -1.203 175.467 176.519 0.251 0.000 1.033 121 W CA -0.754 56.742 57.345 0.252 0.000 1.275 121 W CB 1.897 31.467 29.460 0.182 0.000 1.250 121 W HN 0.673 nan 8.180 nan 0.000 0.421 122 L N 6.836 128.115 121.223 0.092 0.000 2.305 122 L HA 0.527 4.860 4.340 -0.011 0.000 0.284 122 L C -1.137 175.671 176.870 -0.104 0.000 1.013 122 L CA -0.450 54.411 54.840 0.034 0.000 0.819 122 L CB 1.492 43.589 42.059 0.063 0.000 1.227 122 L HN 0.047 nan 8.230 nan 0.000 0.417 123 V N 6.200 126.137 119.914 0.040 0.000 2.427 123 V HA 0.388 4.501 4.120 -0.011 0.000 0.286 123 V C -0.182 176.041 176.094 0.215 0.000 1.034 123 V CA -0.256 62.095 62.300 0.085 0.000 0.893 123 V CB 1.344 33.241 31.823 0.123 0.000 0.982 123 V HN 0.573 nan 8.190 nan 0.000 0.452 124 F N 3.300 123.293 119.950 0.072 0.000 2.334 124 F HA 0.529 5.060 4.527 0.007 0.000 0.367 124 F C 0.749 176.576 175.800 0.044 0.000 1.115 124 F CA -0.920 57.111 58.000 0.053 0.000 1.116 124 F CB 1.322 40.351 39.000 0.048 0.000 1.230 124 F HN 0.575 nan 8.300 nan 0.000 0.484 125 A N 4.457 127.392 122.820 0.191 0.000 2.671 125 A HA 0.170 4.483 4.320 -0.011 0.000 0.306 125 A C -0.174 177.446 177.584 0.060 0.000 1.473 125 A CA -0.384 51.712 52.037 0.099 0.000 1.155 125 A CB -0.379 18.648 19.000 0.046 0.000 1.123 125 A HN 0.738 nan 8.150 nan 0.000 0.545 126 N N 1.292 120.036 118.700 0.073 0.000 2.463 126 N HA 0.279 5.013 4.740 -0.011 0.000 0.270 126 N C 0.075 175.593 175.510 0.014 0.000 1.205 126 N CA -0.040 53.026 53.050 0.026 0.000 0.974 126 N CB 0.285 38.801 38.487 0.048 0.000 1.197 126 N HN 0.514 nan 8.380 nan 0.000 0.504 127 K N -0.107 120.290 120.400 -0.004 0.000 3.192 127 K HA -0.182 4.132 4.320 -0.011 0.000 0.278 127 K C -0.067 176.531 176.600 -0.004 0.000 1.164 127 K CA 0.204 56.489 56.287 -0.003 0.000 0.816 127 K CB -1.103 31.401 32.500 0.007 0.000 1.256 127 K HN 0.608 nan 8.250 nan 0.000 0.497 128 Q N 0.784 120.578 119.800 -0.011 0.000 2.488 128 Q HA -0.115 4.219 4.340 -0.011 0.000 0.211 128 Q C 1.486 177.480 176.000 -0.009 0.000 0.967 128 Q CA 1.547 57.345 55.803 -0.009 0.000 0.926 128 Q CB 0.018 28.747 28.738 -0.016 0.000 0.992 128 Q HN 0.615 nan 8.270 nan 0.000 0.506 129 D N -0.502 119.891 120.400 -0.011 0.000 2.312 129 D HA -0.111 4.523 4.640 -0.011 0.000 0.211 129 D C 0.434 176.731 176.300 -0.006 0.000 0.964 129 D CA 0.183 54.178 54.000 -0.010 0.000 0.877 129 D CB -0.008 40.785 40.800 -0.012 0.000 0.924 129 D HN 0.203 nan 8.370 nan 0.000 0.515 130 L N 1.310 122.531 121.223 -0.004 0.000 2.278 130 L HA 0.202 4.536 4.340 -0.011 0.000 0.287 130 L C -1.471 175.399 176.870 -0.000 0.000 1.072 130 L CA -1.722 53.117 54.840 -0.001 0.000 0.819 130 L CB 1.382 43.442 42.059 0.001 0.000 1.176 130 L HN -0.296 nan 8.230 nan 0.000 0.435 131 P HA -0.194 nan 4.420 nan 0.000 0.218 131 P C 1.110 178.412 177.300 0.002 0.000 1.148 131 P CA 0.924 64.024 63.100 0.001 0.000 0.822 131 P CB 0.161 31.861 31.700 0.000 0.000 0.784 132 E N -0.394 119.807 120.200 0.003 0.000 2.511 132 E HA 0.046 4.390 4.350 -0.011 0.000 0.196 132 E C 0.707 177.310 176.600 0.006 0.000 1.066 132 E CA 0.116 56.519 56.400 0.004 0.000 0.871 132 E CB -0.661 29.042 29.700 0.004 0.000 0.863 132 E HN 0.062 nan 8.360 nan 0.000 0.520 133 A N 1.298 124.122 122.820 0.006 0.000 2.327 133 A HA 0.437 4.751 4.320 -0.011 0.000 0.255 133 A C 0.527 178.116 177.584 0.008 0.000 1.099 133 A CA -0.430 51.612 52.037 0.008 0.000 0.801 133 A CB 0.234 19.239 19.000 0.008 0.000 1.062 133 A HN 0.221 nan 8.150 nan 0.000 0.496 134 M N 1.309 120.916 119.600 0.011 0.000 2.241 134 M HA 0.240 4.713 4.480 -0.011 0.000 0.335 134 M C 0.932 177.237 176.300 0.008 0.000 1.122 134 M CA -0.061 55.245 55.300 0.009 0.000 1.164 134 M CB 0.924 33.531 32.600 0.011 0.000 1.459 134 M HN 0.875 nan 8.290 nan 0.000 0.461 135 S N 1.258 116.962 115.700 0.006 0.000 2.632 135 S HA 0.467 4.931 4.470 -0.011 0.000 0.267 135 S C 0.969 175.570 174.600 0.002 0.000 1.276 135 S CA -0.374 57.828 58.200 0.003 0.000 0.998 135 S CB 1.275 64.478 63.200 0.004 0.000 0.953 135 S HN 0.747 nan 8.310 nan 0.000 0.547 136 A N 1.513 124.331 122.820 -0.004 0.000 1.940 136 A HA 0.118 4.432 4.320 -0.011 0.000 0.219 136 A C 2.373 179.953 177.584 -0.006 0.000 1.176 136 A CA 1.838 53.868 52.037 -0.012 0.000 0.631 136 A CB -1.686 17.293 19.000 -0.034 0.000 0.814 136 A HN 1.356 nan 8.150 nan 0.000 0.446 137 A N -0.296 122.527 122.820 0.006 0.000 1.933 137 A HA -0.175 4.139 4.320 -0.011 0.000 0.218 137 A C 1.930 179.528 177.584 0.023 0.000 1.175 137 A CA 1.631 53.684 52.037 0.027 0.000 0.628 137 A CB -0.496 18.524 19.000 0.033 0.000 0.814 137 A HN 0.644 nan 8.150 nan 0.000 0.444 138 E N -0.400 119.807 120.200 0.012 0.000 2.077 138 E HA -0.151 4.193 4.350 -0.011 0.000 0.193 138 E C 1.877 178.475 176.600 -0.004 0.000 0.989 138 E CA 1.264 57.668 56.400 0.007 0.000 0.800 138 E CB -0.275 29.429 29.700 0.006 0.000 0.746 138 E HN 0.712 nan 8.360 nan 0.000 0.452 139 I N 0.855 121.421 120.570 -0.007 0.000 2.315 139 I HA -0.228 3.936 4.170 -0.011 0.000 0.248 139 I C 2.394 178.478 176.117 -0.055 0.000 1.117 139 I CA 0.982 62.270 61.300 -0.019 0.000 1.404 139 I CB -0.303 37.695 38.000 -0.003 0.000 1.071 139 I HN 0.081 nan 8.210 nan 0.000 0.419 140 T N -0.038 114.483 114.554 -0.056 0.000 2.720 140 T HA -0.236 4.108 4.350 -0.011 0.000 0.268 140 T C 1.794 176.427 174.700 -0.112 0.000 1.037 140 T CA 1.812 63.840 62.100 -0.120 0.000 1.144 140 T CB -0.192 68.641 68.868 -0.059 0.000 0.864 140 T HN 0.317 nan 8.240 nan 0.000 0.444 141 E N 1.361 121.547 120.200 -0.024 0.000 2.047 141 E HA -0.065 4.278 4.350 -0.011 0.000 0.191 141 E C 2.126 178.700 176.600 -0.044 0.000 0.987 141 E CA 1.416 57.814 56.400 -0.004 0.000 0.799 141 E CB -0.128 29.584 29.700 0.021 0.000 0.752 141 E HN 0.354 nan 8.360 nan 0.000 0.449 142 K N -0.112 120.260 120.400 -0.045 0.000 2.097 142 K HA -0.068 4.246 4.320 -0.011 0.000 0.206 142 K C 2.103 178.653 176.600 -0.084 0.000 1.049 142 K CA 1.326 57.583 56.287 -0.050 0.000 0.933 142 K CB -0.171 32.309 32.500 -0.032 0.000 0.717 142 K HN 0.230 nan 8.250 nan 0.000 0.442 143 L N -0.235 120.916 121.223 -0.121 0.000 2.478 143 L HA 0.037 4.371 4.340 -0.011 0.000 0.223 143 L C 1.081 177.816 176.870 -0.225 0.000 1.140 143 L CA 0.466 55.199 54.840 -0.178 0.000 0.842 143 L CB -0.286 41.646 42.059 -0.210 0.000 0.953 143 L HN 0.445 nan 8.230 nan 0.000 0.452 144 G N 0.183 108.860 108.800 -0.204 0.000 2.176 144 G HA2 -0.286 3.668 3.960 -0.011 0.000 0.252 144 G HA3 -0.286 3.668 3.960 -0.011 0.000 0.252 144 G C 0.834 175.524 174.900 -0.350 0.000 1.024 144 G CA 0.353 45.327 45.100 -0.210 0.000 0.755 144 G HN 0.318 nan 8.290 nan 0.000 0.507 145 L N -0.895 120.004 121.223 -0.540 0.000 2.079 145 L HA -0.120 4.214 4.340 -0.011 0.000 0.210 145 L C 2.558 178.834 176.870 -0.990 0.000 1.081 145 L CA 1.549 55.764 54.840 -1.041 0.000 0.752 145 L CB -0.505 40.625 42.059 -1.549 0.000 0.896 145 L HN 0.335 nan 8.230 nan 0.000 0.433 146 H N -0.672 118.163 119.070 -0.393 0.000 2.518 146 H HA -0.036 4.513 4.556 -0.010 0.000 0.289 146 H C 2.281 177.584 175.328 -0.041 0.000 1.051 146 H CA 0.969 56.999 56.048 -0.030 0.000 1.280 146 H CB 0.178 29.973 29.762 0.054 0.000 1.380 146 H HN 0.267 nan 8.280 nan 0.000 0.566 147 S N 0.155 115.823 115.700 -0.054 0.000 2.558 147 S HA 0.116 4.580 4.470 -0.011 0.000 0.217 147 S C 1.008 175.552 174.600 -0.092 0.000 0.975 147 S CA -0.168 58.001 58.200 -0.052 0.000 0.912 147 S CB 0.293 63.444 63.200 -0.083 0.000 0.776 147 S HN 0.187 nan 8.310 nan 0.000 0.526 148 I N 2.880 123.343 120.570 -0.178 0.000 2.648 148 I HA 0.119 4.283 4.170 -0.011 0.000 0.284 148 I C 0.463 176.589 176.117 0.015 0.000 1.153 148 I CA 0.165 61.361 61.300 -0.174 0.000 1.426 148 I CB 0.374 38.155 38.000 -0.365 0.000 1.381 148 I HN -0.015 nan 8.210 nan 0.000 0.571 149 R N 4.888 125.389 120.500 0.002 0.000 2.744 149 R HA 0.329 4.662 4.340 -0.011 0.000 0.279 149 R C -0.230 176.098 176.300 0.047 0.000 0.977 149 R CA -0.940 55.191 56.100 0.050 0.000 0.906 149 R CB 1.459 31.774 30.300 0.024 0.000 1.197 149 R HN 0.667 nan 8.270 nan 0.000 0.463 150 N N 1.292 120.035 118.700 0.071 0.000 2.735 150 N HA -0.234 4.500 4.740 -0.011 0.000 0.248 150 N C -0.491 175.065 175.510 0.076 0.000 1.083 150 N CA 1.009 54.096 53.050 0.062 0.000 0.703 150 N CB -0.549 37.959 38.487 0.035 0.000 1.005 150 N HN 0.548 nan 8.380 nan 0.000 0.550 151 R N 0.049 120.626 120.500 0.128 0.000 2.572 151 R HA 0.256 4.590 4.340 -0.011 0.000 0.273 151 R C -3.081 173.393 176.300 0.290 0.000 1.168 151 R CA -1.046 55.156 56.100 0.169 0.000 1.021 151 R CB 1.653 32.020 30.300 0.112 0.000 1.249 151 R HN -0.227 nan 8.270 nan 0.000 0.423 152 P HA 0.155 nan 4.420 nan 0.000 0.271 152 P C -1.041 176.647 177.300 0.647 0.000 1.216 152 P CA -0.020 63.310 63.100 0.383 0.000 0.771 152 P CB 0.325 32.197 31.700 0.286 0.000 0.864 153 W N 3.327 124.881 121.300 0.424 0.000 3.083 153 W HA 0.725 5.377 4.660 -0.013 0.000 0.333 153 W C -2.632 173.795 176.519 -0.153 0.000 1.217 153 W CA -1.058 56.417 57.345 0.217 0.000 1.170 153 W CB 0.835 30.370 29.460 0.125 0.000 1.437 153 W HN 0.278 nan 8.180 nan 0.000 0.557 154 F N 2.739 122.442 119.950 -0.413 0.000 2.650 154 F HA 0.661 5.179 4.527 -0.015 0.000 0.310 154 F C -1.862 173.817 175.800 -0.201 0.000 1.112 154 F CA -1.324 56.203 58.000 -0.787 0.000 0.986 154 F CB 1.779 39.504 39.000 -2.126 0.000 1.285 154 F HN 0.374 nan 8.300 nan 0.000 0.440 155 I N 4.730 124.932 120.570 -0.614 0.000 2.433 155 I HA 0.495 4.659 4.170 -0.011 0.000 0.292 155 I C -1.647 174.135 176.117 -0.557 0.000 1.001 155 I CA -0.489 60.624 61.300 -0.311 0.000 1.119 155 I CB 1.451 39.397 38.000 -0.090 0.000 1.289 155 I HN 0.725 nan 8.210 nan 0.000 0.438 156 Q N 5.119 124.857 119.800 -0.103 0.000 2.340 156 Q HA 0.442 4.776 4.340 -0.011 0.000 0.268 156 Q C -1.351 174.667 176.000 0.030 0.000 1.031 156 Q CA -0.420 55.390 55.803 0.011 0.000 0.804 156 Q CB 2.076 31.010 28.738 0.327 0.000 1.286 156 Q HN 0.678 nan 8.270 nan 0.000 0.448 157 S N 2.498 118.184 115.700 -0.024 0.000 2.528 157 S HA 0.605 5.068 4.470 -0.011 0.000 0.277 157 S C -0.453 174.102 174.600 -0.076 0.000 1.297 157 S CA 0.079 58.260 58.200 -0.032 0.000 1.052 157 S CB 0.335 63.519 63.200 -0.026 0.000 0.917 157 S HN 0.735 nan 8.310 nan 0.000 0.492 158 T N -0.803 113.686 114.554 -0.109 0.000 2.864 158 T HA 0.562 4.906 4.350 -0.011 0.000 0.299 158 T C -0.973 173.660 174.700 -0.112 0.000 1.166 158 T CA -0.873 61.117 62.100 -0.182 0.000 1.007 158 T CB 1.362 69.969 68.868 -0.435 0.000 1.219 158 T HN 0.590 nan 8.240 nan 0.000 0.506 159 C N 2.279 121.516 119.300 -0.104 0.000 2.534 159 C HA 0.793 5.247 4.460 -0.011 0.000 0.309 159 C C 1.695 176.645 174.990 -0.067 0.000 1.072 159 C CA 0.093 59.073 59.018 -0.063 0.000 1.441 159 C CB -0.869 26.847 27.740 -0.040 0.000 1.906 159 C HN 1.172 nan 8.230 nan 0.000 0.429 160 A N 3.674 126.456 122.820 -0.063 0.000 2.070 160 A HA -0.037 4.277 4.320 -0.011 0.000 0.220 160 A C 2.009 179.577 177.584 -0.027 0.000 1.159 160 A CA 2.493 54.501 52.037 -0.048 0.000 0.656 160 A CB -0.518 18.467 19.000 -0.025 0.000 0.800 160 A HN 0.853 nan 8.150 nan 0.000 0.453 161 T N 0.371 114.911 114.554 -0.024 0.000 2.777 161 T HA -0.123 4.221 4.350 -0.011 0.000 0.266 161 T C 2.204 176.893 174.700 -0.017 0.000 1.040 161 T CA 1.946 64.034 62.100 -0.019 0.000 1.141 161 T CB -0.312 68.544 68.868 -0.019 0.000 0.868 161 T HN 0.771 nan 8.240 nan 0.000 0.444 162 S N -0.108 115.580 115.700 -0.019 0.000 2.503 162 S HA 0.420 4.884 4.470 -0.011 0.000 0.215 162 S C 1.895 176.489 174.600 -0.011 0.000 1.003 162 S CA 0.582 58.773 58.200 -0.015 0.000 0.910 162 S CB 0.133 63.324 63.200 -0.016 0.000 0.790 162 S HN 0.725 nan 8.310 nan 0.000 0.514 163 G N 1.096 109.886 108.800 -0.018 0.000 2.176 163 G HA2 -0.246 3.708 3.960 -0.011 0.000 0.253 163 G HA3 -0.246 3.708 3.960 -0.011 0.000 0.253 163 G C -0.274 174.621 174.900 -0.008 0.000 0.979 163 G CA 0.031 45.127 45.100 -0.006 0.000 0.641 163 G HN 0.603 nan 8.290 nan 0.000 0.530 164 E N 0.007 120.193 120.200 -0.024 0.000 2.415 164 E HA 0.392 4.735 4.350 -0.011 0.000 0.263 164 E C 1.446 178.016 176.600 -0.050 0.000 0.995 164 E CA 0.873 57.260 56.400 -0.021 0.000 0.915 164 E CB 0.454 30.141 29.700 -0.022 0.000 0.951 164 E HN 1.314 nan 8.360 nan 0.000 0.449 165 G N 2.693 111.486 108.800 -0.012 0.000 2.253 165 G HA2 -0.345 3.608 3.960 -0.011 0.000 0.251 165 G HA3 -0.345 3.608 3.960 -0.011 0.000 0.251 165 G C 0.893 175.757 174.900 -0.061 0.000 0.998 165 G CA 0.353 45.435 45.100 -0.031 0.000 0.621 165 G HN 0.503 nan 8.290 nan 0.000 0.524 166 L N -0.914 120.266 121.223 -0.073 0.000 2.046 166 L HA -0.063 4.270 4.340 -0.011 0.000 0.208 166 L C 2.436 179.446 176.870 0.232 0.000 1.077 166 L CA 2.152 56.984 54.840 -0.013 0.000 0.747 166 L CB -0.618 41.473 42.059 0.054 0.000 0.896 166 L HN 0.396 nan 8.230 nan 0.000 0.432 167 Y N 1.355 121.726 120.300 0.120 0.000 2.163 167 Y HA -0.263 4.280 4.550 -0.012 0.000 0.288 167 Y C 2.452 178.405 175.900 0.088 0.000 1.136 167 Y CA 1.751 59.889 58.100 0.063 0.000 1.147 167 Y CB -0.070 38.321 38.460 -0.116 0.000 0.987 167 Y HN 0.114 nan 8.280 nan 0.000 0.509 168 E N -0.094 120.181 120.200 0.125 0.000 2.097 168 E HA -0.160 4.183 4.350 -0.011 0.000 0.196 168 E C 2.437 179.121 176.600 0.140 0.000 1.000 168 E CA 1.541 58.001 56.400 0.099 0.000 0.804 168 E CB -0.923 28.889 29.700 0.185 0.000 0.740 168 E HN 0.611 nan 8.360 nan 0.000 0.454 169 G N 0.278 109.251 108.800 0.289 0.000 2.404 169 G HA2 -0.206 3.748 3.960 -0.011 0.000 0.215 169 G HA3 -0.206 3.748 3.960 -0.011 0.000 0.215 169 G C 1.501 176.645 174.900 0.407 0.000 1.174 169 G CA 0.558 45.962 45.100 0.507 0.000 0.780 169 G HN 0.174 nan 8.290 nan 0.000 0.537 170 L N 0.228 121.659 121.223 0.347 0.000 2.201 170 L HA -0.013 4.321 4.340 -0.011 0.000 0.212 170 L C 2.686 179.617 176.870 0.101 0.000 1.105 170 L CA 1.119 56.149 54.840 0.317 0.000 0.775 170 L CB -0.275 42.074 42.059 0.484 0.000 0.913 170 L HN 0.370 nan 8.230 nan 0.000 0.440 171 E N -0.075 120.027 120.200 -0.162 0.000 2.047 171 E HA -0.282 4.062 4.350 -0.011 0.000 0.191 171 E C 2.095 178.628 176.600 -0.112 0.000 0.987 171 E CA 1.517 57.748 56.400 -0.281 0.000 0.799 171 E CB -0.231 29.200 29.700 -0.449 0.000 0.752 171 E HN 0.468 nan 8.360 nan 0.000 0.449 172 W N 1.122 122.272 121.300 -0.249 0.000 2.335 172 W HA -0.247 4.406 4.660 -0.012 0.000 0.311 172 W C 2.055 178.465 176.519 -0.182 0.000 1.213 172 W CA 1.589 58.731 57.345 -0.338 0.000 1.274 172 W CB -0.510 28.526 29.460 -0.707 0.000 1.148 172 W HN 0.226 nan 8.180 nan 0.000 0.498 173 L N 0.753 122.057 121.223 0.134 0.000 2.012 173 L HA -0.214 4.120 4.340 -0.011 0.000 0.210 173 L C 2.699 179.465 176.870 -0.174 0.000 1.073 173 L CA 2.709 57.545 54.840 -0.007 0.000 0.748 173 L CB -1.534 40.636 42.059 0.186 0.000 0.891 173 L HN 0.100 nan 8.230 nan 0.000 0.431 174 S N -0.847 114.818 115.700 -0.058 0.000 2.383 174 S HA -0.171 4.293 4.470 -0.011 0.000 0.227 174 S C 1.743 176.257 174.600 -0.142 0.000 1.026 174 S CA 1.733 59.918 58.200 -0.026 0.000 0.981 174 S CB -0.528 62.747 63.200 0.126 0.000 0.818 174 S HN 0.718 nan 8.310 nan 0.000 0.472 175 N N 0.470 119.022 118.700 -0.247 0.000 2.409 175 N HA 0.102 4.836 4.740 -0.011 0.000 0.179 175 N C 1.229 176.506 175.510 -0.388 0.000 1.032 175 N CA 0.615 53.496 53.050 -0.282 0.000 0.898 175 N CB 0.047 38.361 38.487 -0.288 0.000 0.971 175 N HN 0.420 nan 8.380 nan 0.000 0.441 176 N N 0.559 118.900 118.700 -0.598 0.000 2.332 176 N HA 0.065 4.799 4.740 -0.011 0.000 0.190 176 N C 0.168 175.436 175.510 -0.404 0.000 1.117 176 N CA -0.138 52.533 53.050 -0.633 0.000 0.883 176 N CB 1.041 38.778 38.487 -1.250 0.000 1.089 176 N HN 0.146 nan 8.380 nan 0.000 0.480 177 L N 2.574 123.598 121.223 -0.332 0.000 2.540 177 L HA 0.004 4.338 4.340 -0.011 0.000 0.276 177 L C -0.282 176.509 176.870 -0.132 0.000 1.212 177 L CA 0.331 55.059 54.840 -0.187 0.000 0.893 177 L CB 0.352 42.321 42.059 -0.151 0.000 1.138 177 L HN -0.126 nan 8.230 nan 0.000 0.491 178 K N 4.992 125.340 120.400 -0.086 0.000 2.234 178 K HA 0.300 4.614 4.320 -0.011 0.000 0.277 178 K C -0.677 175.894 176.600 -0.048 0.000 1.038 178 K CA -0.728 55.523 56.287 -0.060 0.000 0.888 178 K CB 0.721 33.200 32.500 -0.034 0.000 1.091 178 K HN 0.593 nan 8.250 nan 0.000 0.467 179 N N 2.862 121.534 118.700 -0.048 0.000 2.530 179 N HA 0.020 4.754 4.740 -0.011 0.000 0.273 179 N C -0.517 174.976 175.510 -0.028 0.000 1.173 179 N CA 0.024 53.049 53.050 -0.042 0.000 0.967 179 N CB 1.236 39.698 38.487 -0.041 0.000 1.109 179 N HN 0.434 nan 8.380 nan 0.000 0.453 180 Q N 0.975 120.760 119.800 -0.025 0.000 2.292 180 Q HA 0.381 4.714 4.340 -0.011 0.000 0.270 180 Q C -1.016 174.975 176.000 -0.016 0.000 1.024 180 Q CA -0.506 55.288 55.803 -0.015 0.000 0.768 180 Q CB 1.223 29.957 28.738 -0.007 0.000 1.250 180 Q HN 0.460 nan 8.270 nan 0.000 0.447 181 S N 0.000 115.693 115.700 -0.012 0.000 2.498 181 S HA 0.000 4.464 4.470 -0.011 0.000 0.327 181 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 181 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 181 S HN 0.000 nan 8.310 nan 0.000 0.517