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 2gml_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLVLIALNKP VGIVSTTEDG ERDNIVDFVN HSKRVFPIGR LDKDSQGLIF DATA SEQUENCE LTNHGDLVNK ILRAGNDHEK EYLVTVDKPI TEEFIRGXSA GVPILGTVTK DATA SEQUENCE KCKVKKEAPF VFRITLVQGL NRQIRRXCEH FGYEVKKLER TRIXNVSLSG DATA SEQUENCE IPLGEWRDLT DDELIDLFKL IENSS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.356 176.300 0.093 0.000 2.045 1 D CA 0.000 54.082 54.000 0.137 0.000 0.868 1 D CB 0.000 40.848 40.800 0.081 0.000 0.688 2 L N 1.396 122.684 121.223 0.108 0.000 2.313 2 L HA 0.438 4.778 4.340 -0.000 0.000 0.282 2 L C -1.146 175.648 176.870 -0.126 0.000 1.092 2 L CA -0.144 54.630 54.840 -0.110 0.000 0.831 2 L CB 0.754 42.907 42.059 0.156 0.000 1.159 2 L HN 0.202 nan 8.230 nan 0.000 0.442 3 V N 7.153 126.921 119.914 -0.244 0.000 2.357 3 V HA 0.381 4.501 4.120 -0.000 0.000 0.284 3 V C -0.240 175.754 176.094 -0.167 0.000 1.018 3 V CA -0.589 61.609 62.300 -0.170 0.000 0.841 3 V CB 1.617 33.290 31.823 -0.250 0.000 0.991 3 V HN 0.631 nan 8.190 nan 0.000 0.437 4 L N 7.832 128.995 121.223 -0.101 0.000 2.404 4 L HA 0.729 5.069 4.340 -0.000 0.000 0.272 4 L C -0.540 176.299 176.870 -0.052 0.000 0.980 4 L CA -0.095 54.688 54.840 -0.096 0.000 0.836 4 L CB 1.475 43.467 42.059 -0.112 0.000 1.238 4 L HN 0.692 nan 8.230 nan 0.000 0.408 5 I N 1.560 122.121 120.570 -0.015 0.000 2.846 5 I HA 0.973 5.143 4.170 -0.000 0.000 0.307 5 I C -0.534 175.736 176.117 0.254 0.000 1.053 5 I CA -1.011 60.360 61.300 0.118 0.000 1.050 5 I CB 2.301 40.358 38.000 0.095 0.000 1.239 5 I HN 0.633 nan 8.210 nan 0.000 0.439 6 A N 4.998 128.017 122.820 0.330 0.000 2.258 6 A HA 0.741 5.061 4.320 -0.000 0.000 0.316 6 A C -0.961 176.814 177.584 0.317 0.000 1.279 6 A CA -0.474 51.788 52.037 0.375 0.000 0.876 6 A CB 0.989 20.193 19.000 0.339 0.000 1.170 6 A HN 0.734 nan 8.150 nan 0.000 0.520 7 L N 2.278 123.647 121.223 0.243 0.000 2.334 7 L HA 0.582 4.922 4.340 -0.000 0.000 0.273 7 L C -0.217 176.743 176.870 0.149 0.000 1.013 7 L CA -0.435 54.563 54.840 0.264 0.000 0.816 7 L CB 1.748 43.949 42.059 0.236 0.000 1.278 7 L HN 0.622 nan 8.230 nan 0.000 0.431 8 N N 3.647 122.449 118.700 0.170 0.000 2.955 8 N HA 0.114 4.854 4.740 -0.000 0.000 0.242 8 N C -0.782 174.772 175.510 0.073 0.000 1.123 8 N CA -0.265 52.836 53.050 0.086 0.000 0.949 8 N CB 0.191 38.726 38.487 0.081 0.000 1.214 8 N HN 0.638 nan 8.380 nan 0.000 0.504 9 K N 3.034 123.444 120.400 0.017 0.000 2.430 9 K HA 0.085 4.405 4.320 -0.000 0.000 0.280 9 K C -2.278 174.253 176.600 -0.115 0.000 1.063 9 K CA -0.850 55.395 56.287 -0.069 0.000 1.071 9 K CB 0.443 32.899 32.500 -0.075 0.000 0.899 9 K HN 0.284 nan 8.250 nan 0.000 0.473 10 P HA -0.020 nan 4.420 nan 0.000 0.273 10 P C -0.808 176.403 177.300 -0.149 0.000 1.250 10 P CA -0.542 62.459 63.100 -0.165 0.000 0.793 10 P CB 0.602 32.166 31.700 -0.228 0.000 1.011 11 V N 1.090 120.948 119.914 -0.092 0.000 2.614 11 V HA 0.393 4.513 4.120 -0.000 0.000 0.291 11 V C 1.471 177.515 176.094 -0.084 0.000 1.049 11 V CA 1.870 64.129 62.300 -0.069 0.000 1.038 11 V CB -0.114 31.686 31.823 -0.038 0.000 0.980 11 V HN 1.023 nan 8.190 nan 0.000 0.481 12 G N 4.198 112.953 108.800 -0.075 0.000 2.376 12 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.208 12 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.208 12 G C 0.245 175.093 174.900 -0.086 0.000 1.032 12 G CA -0.054 45.004 45.100 -0.069 0.000 0.641 12 G HN 1.002 nan 8.290 nan 0.000 0.503 13 I N 1.349 121.829 120.570 -0.149 0.000 2.474 13 I HA 0.698 4.868 4.170 -0.000 0.000 0.287 13 I C 0.725 176.788 176.117 -0.089 0.000 1.048 13 I CA -1.034 60.177 61.300 -0.148 0.000 1.383 13 I CB 1.577 39.394 38.000 -0.305 0.000 1.412 13 I HN 0.384 nan 8.210 nan 0.000 0.531 14 V N 2.516 122.403 119.914 -0.046 0.000 2.481 14 V HA 0.392 4.512 4.120 -0.000 0.000 0.286 14 V C 0.506 176.593 176.094 -0.012 0.000 1.042 14 V CA -0.398 61.888 62.300 -0.023 0.000 0.928 14 V CB 1.281 33.100 31.823 -0.008 0.000 0.986 14 V HN 0.818 nan 8.190 nan 0.000 0.462 15 S N 3.675 119.372 115.700 -0.005 0.000 4.183 15 S HA 0.319 4.789 4.470 -0.000 0.000 0.195 15 S C 0.245 174.858 174.600 0.022 0.000 1.421 15 S CA 0.126 58.332 58.200 0.009 0.000 0.920 15 S CB -0.665 62.542 63.200 0.012 0.000 1.525 15 S HN 1.027 nan 8.310 nan 0.000 0.447 16 T N 0.664 115.231 114.554 0.022 0.000 2.887 16 T HA 0.587 4.937 4.350 -0.000 0.000 0.292 16 T C -0.569 174.148 174.700 0.029 0.000 1.087 16 T CA -0.443 61.674 62.100 0.028 0.000 1.009 16 T CB 1.737 70.618 68.868 0.022 0.000 1.203 16 T HN 0.152 nan 8.240 nan 0.000 0.518 17 T N 1.629 116.203 114.554 0.034 0.000 4.076 17 T HA 0.652 5.002 4.350 -0.000 0.000 0.222 17 T C -0.317 174.402 174.700 0.032 0.000 1.008 17 T CA 0.206 62.323 62.100 0.028 0.000 1.486 17 T CB 0.043 68.937 68.868 0.043 0.000 0.828 17 T HN 0.915 nan 8.240 nan 0.000 0.625 18 E N -0.177 120.037 120.200 0.025 0.000 2.164 18 E HA 0.719 5.069 4.350 -0.000 0.000 0.240 18 E C 0.018 176.629 176.600 0.018 0.000 1.335 18 E CA 0.541 56.956 56.400 0.024 0.000 0.935 18 E CB -0.494 29.223 29.700 0.028 0.000 1.711 18 E HN 0.725 nan 8.360 nan 0.000 0.510 19 D N -2.198 118.212 120.400 0.017 0.000 3.528 19 D HA 0.004 4.644 4.640 -0.000 0.000 0.163 19 D C 1.574 177.881 176.300 0.013 0.000 1.069 19 D CA 3.059 57.068 54.000 0.014 0.000 1.082 19 D CB -1.729 nan 40.800 nan 0.000 0.538 19 D HN 1.876 nan 8.370 nan 0.000 0.579 20 G N -2.284 106.523 108.800 0.012 0.000 2.762 20 G HA2 0.549 4.509 3.960 -0.000 0.000 0.209 20 G HA3 0.549 4.509 3.960 -0.000 0.000 0.209 20 G C 1.377 176.285 174.900 0.012 0.000 1.134 20 G CA 2.655 47.762 45.100 0.011 0.000 0.781 20 G HN 2.382 nan 8.290 nan 0.000 0.528 21 E N -1.839 118.369 120.200 0.013 0.000 3.774 21 E HA 0.063 4.412 4.350 -0.000 0.000 0.192 21 E C 1.930 178.540 176.600 0.017 0.000 1.099 21 E CA 3.524 59.933 56.400 0.015 0.000 2.333 21 E CB -1.821 nan 29.700 nan 0.000 1.735 21 E HN 2.135 nan 8.360 nan 0.000 0.433 22 R N -0.324 120.188 120.500 0.019 0.000 3.491 22 R HA -0.208 4.132 4.340 -0.000 0.000 0.157 22 R C 0.950 177.268 176.300 0.030 0.000 0.742 22 R CA 2.797 58.910 56.100 0.021 0.000 1.221 22 R CB -2.186 nan 30.300 nan 0.000 0.800 22 R HN 1.577 nan 8.270 nan 0.000 0.628 23 D N 2.391 122.806 120.400 0.026 0.000 3.008 23 D HA 0.190 4.830 4.640 -0.000 0.000 0.312 23 D C -0.429 175.886 176.300 0.025 0.000 1.361 23 D CA 0.069 54.089 54.000 0.033 0.000 0.858 23 D CB -0.481 40.326 40.800 0.013 0.000 1.098 23 D HN 0.741 nan 8.370 nan 0.000 0.482 24 N N 0.373 119.095 118.700 0.036 0.000 2.508 24 N HA 0.007 4.747 4.740 -0.000 0.000 0.264 24 N C 1.263 176.807 175.510 0.056 0.000 1.216 24 N CA -0.428 52.641 53.050 0.030 0.000 0.943 24 N CB 2.042 40.545 38.487 0.026 0.000 1.113 24 N HN 0.085 nan 8.380 nan 0.000 0.447 25 I N 1.314 121.907 120.570 0.039 0.000 2.208 25 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 25 I C 1.693 177.873 176.117 0.105 0.000 1.097 25 I CA 1.182 62.523 61.300 0.069 0.000 1.363 25 I CB 0.126 38.144 38.000 0.030 0.000 1.051 25 I HN 0.427 nan 8.210 nan 0.000 0.413 26 V N 0.867 120.805 119.914 0.040 0.000 2.231 26 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 26 V C 2.203 178.305 176.094 0.013 0.000 1.054 26 V CA 2.418 64.713 62.300 -0.007 0.000 1.015 26 V CB -1.161 30.636 31.823 -0.044 0.000 0.638 26 V HN 0.458 nan 8.190 nan 0.000 0.444 27 D N -0.433 119.994 120.400 0.044 0.000 2.092 27 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 27 D C 2.007 178.356 176.300 0.082 0.000 0.994 27 D CA 1.825 55.854 54.000 0.048 0.000 0.828 27 D CB -0.308 40.526 40.800 0.058 0.000 0.963 27 D HN 0.471 nan 8.370 nan 0.000 0.450 28 F N 1.817 121.770 119.950 0.004 0.000 2.087 28 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 28 F C 1.393 177.223 175.800 0.050 0.000 1.100 28 F CA 1.131 59.149 58.000 0.031 0.000 1.226 28 F CB 0.056 39.075 39.000 0.031 0.000 0.983 28 F HN -0.214 nan 8.300 nan 0.000 0.479 29 V N 2.673 122.624 119.914 0.062 0.000 2.162 29 V HA 0.173 4.293 4.120 -0.000 0.000 0.255 29 V C -0.194 175.833 176.094 -0.112 0.000 1.304 29 V CA -0.419 61.812 62.300 -0.116 0.000 1.198 29 V CB -1.127 30.545 31.823 -0.251 0.000 1.333 29 V HN 0.360 nan 8.190 nan 0.000 0.493 30 N N 4.330 122.998 118.700 -0.054 0.000 2.543 30 N HA -0.009 4.731 4.740 -0.000 0.000 0.289 30 N C -0.059 175.448 175.510 -0.004 0.000 1.223 30 N CA 0.365 53.399 53.050 -0.025 0.000 1.080 30 N CB -0.234 38.239 38.487 -0.023 0.000 1.450 30 N HN 0.792 nan 8.380 nan 0.000 0.501 31 H N 1.119 120.105 119.070 -0.139 0.000 2.502 31 H HA 0.093 4.649 4.556 -0.000 0.000 0.327 31 H C 1.151 176.432 175.328 -0.077 0.000 1.099 31 H CA 0.109 56.074 56.048 -0.139 0.000 1.323 31 H CB 1.394 30.970 29.762 -0.309 0.000 1.450 31 H HN 0.611 nan 8.280 nan 0.000 0.502 32 S N 2.850 118.356 115.700 -0.323 0.000 2.387 32 S HA -0.136 4.334 4.470 -0.000 0.000 0.230 32 S C 1.086 175.710 174.600 0.041 0.000 1.035 32 S CA 1.327 59.454 58.200 -0.122 0.000 1.014 32 S CB -0.265 62.835 63.200 -0.167 0.000 0.836 32 S HN 0.754 nan 8.310 nan 0.000 0.466 33 K N 1.337 121.905 120.400 0.279 0.000 2.106 33 K HA 0.565 4.885 4.320 -0.000 0.000 0.246 33 K C -0.074 176.553 176.600 0.045 0.000 0.987 33 K CA -1.028 55.360 56.287 0.168 0.000 0.904 33 K CB 0.181 32.779 32.500 0.163 0.000 1.071 33 K HN 0.489 nan 8.250 nan 0.000 0.453 34 R N 0.787 121.248 120.500 -0.064 0.000 2.489 34 R HA 0.384 4.724 4.340 -0.000 0.000 0.287 34 R C -1.038 175.055 176.300 -0.346 0.000 1.053 34 R CA -0.042 55.932 56.100 -0.209 0.000 1.036 34 R CB 0.157 30.332 30.300 -0.208 0.000 0.966 34 R HN 0.383 nan 8.270 nan 0.000 0.432 35 V N 5.717 125.355 119.914 -0.460 0.000 2.876 35 V HA 0.522 4.642 4.120 -0.000 0.000 0.312 35 V C -1.114 174.666 176.094 -0.524 0.000 1.085 35 V CA -0.654 61.386 62.300 -0.434 0.000 0.945 35 V CB 1.964 33.578 31.823 -0.348 0.000 1.017 35 V HN 0.604 nan 8.190 nan 0.000 0.428 36 F N 3.557 123.459 119.950 -0.080 0.000 2.532 36 F HA 0.681 5.208 4.527 -0.000 0.000 0.321 36 F C -2.473 173.313 175.800 -0.024 0.000 1.089 36 F CA -2.872 55.105 58.000 -0.037 0.000 0.926 36 F CB 1.535 40.526 39.000 -0.016 0.000 1.168 36 F HN 0.242 nan 8.300 nan 0.000 0.459 37 P HA 0.332 nan 4.420 nan 0.000 0.278 37 P C -0.594 176.785 177.300 0.131 0.000 1.238 37 P CA -0.193 62.979 63.100 0.119 0.000 0.794 37 P CB 0.916 32.666 31.700 0.082 0.000 0.955 38 I N 2.475 123.124 120.570 0.131 0.000 2.347 38 I HA 0.504 4.674 4.170 -0.000 0.000 0.283 38 I C 0.936 177.112 176.117 0.098 0.000 1.058 38 I CA 0.134 61.514 61.300 0.133 0.000 1.202 38 I CB 0.130 38.256 38.000 0.211 0.000 1.386 38 I HN 0.612 nan 8.210 nan 0.000 0.475 39 G N 4.008 112.852 108.800 0.073 0.000 2.548 39 G HA2 0.142 4.102 3.960 -0.000 0.000 0.208 39 G HA3 0.142 4.102 3.960 -0.000 0.000 0.208 39 G C -0.640 174.287 174.900 0.044 0.000 1.308 39 G CA -0.376 44.758 45.100 0.055 0.000 0.924 39 G HN 0.866 nan 8.290 nan 0.000 0.540 40 R N -1.446 119.075 120.500 0.035 0.000 2.522 40 R HA 0.809 5.149 4.340 -0.000 0.000 0.283 40 R C -0.947 175.368 176.300 0.026 0.000 1.074 40 R CA 0.000 56.117 56.100 0.028 0.000 0.925 40 R CB 1.331 31.649 30.300 0.029 0.000 1.205 40 R HN 1.363 nan 8.270 nan 0.000 0.436 41 L N 3.179 124.410 121.223 0.014 0.000 2.282 41 L HA 0.393 4.733 4.340 -0.000 0.000 0.288 41 L C -0.577 176.302 176.870 0.015 0.000 1.033 41 L CA -0.945 53.906 54.840 0.018 0.000 0.807 41 L CB 1.750 43.804 42.059 -0.008 0.000 1.209 41 L HN 0.800 nan 8.230 nan 0.000 0.423 42 D N 3.522 123.938 120.400 0.027 0.000 2.443 42 D HA -0.102 4.538 4.640 -0.000 0.000 0.234 42 D C 0.807 177.108 176.300 0.002 0.000 1.172 42 D CA 0.201 54.212 54.000 0.017 0.000 0.878 42 D CB 1.036 41.849 40.800 0.022 0.000 1.204 42 D HN 0.470 nan 8.370 nan 0.000 0.453 43 K N 0.924 121.322 120.400 -0.004 0.000 2.063 43 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 43 K C 0.895 177.485 176.600 -0.018 0.000 1.048 43 K CA 1.431 57.707 56.287 -0.017 0.000 0.928 43 K CB 0.114 32.606 32.500 -0.013 0.000 0.713 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 D N -0.290 120.107 120.400 -0.004 0.000 2.328 44 D HA 0.003 4.643 4.640 -0.000 0.000 0.226 44 D C 0.047 176.351 176.300 0.006 0.000 1.066 44 D CA -0.001 53.998 54.000 -0.001 0.000 0.861 44 D CB 0.330 41.134 40.800 0.007 0.000 0.912 44 D HN -0.078 nan 8.370 nan 0.000 0.521 45 S N -0.287 115.419 115.700 0.010 0.000 2.747 45 S HA 0.546 5.016 4.470 -0.000 0.000 0.300 45 S C -0.093 174.508 174.600 0.001 0.000 1.121 45 S CA -0.825 57.391 58.200 0.027 0.000 0.995 45 S CB 2.000 65.239 63.200 0.064 0.000 1.113 45 S HN 0.379 nan 8.310 nan 0.000 0.547 46 Q N -0.627 119.175 119.800 0.002 0.000 2.615 46 Q HA 0.800 5.140 4.340 -0.000 0.000 0.298 46 Q C -0.210 175.766 176.000 -0.039 0.000 1.023 46 Q CA -1.120 54.666 55.803 -0.027 0.000 0.768 46 Q CB 1.354 30.075 28.738 -0.028 0.000 1.500 46 Q HN 1.012 nan 8.270 nan 0.000 0.441 47 G N -0.093 108.675 108.800 -0.053 0.000 2.396 47 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.254 47 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.254 47 G C -1.287 173.553 174.900 -0.100 0.000 1.248 47 G CA -0.673 44.377 45.100 -0.082 0.000 1.033 47 G HN 0.619 nan 8.290 nan 0.000 0.502 48 L N 0.760 121.888 121.223 -0.158 0.000 2.513 48 L HA 0.573 4.913 4.340 -0.000 0.000 0.272 48 L C 0.389 177.091 176.870 -0.280 0.000 1.187 48 L CA 0.174 54.888 54.840 -0.211 0.000 0.895 48 L CB 0.290 42.176 42.059 -0.289 0.000 1.147 48 L HN 0.656 nan 8.230 nan 0.000 0.483 49 I N 3.554 123.975 120.570 -0.248 0.000 2.752 49 I HA 0.366 4.536 4.170 -0.000 0.000 0.295 49 I C -1.228 174.812 176.117 -0.127 0.000 1.219 49 I CA -0.499 60.660 61.300 -0.235 0.000 1.030 49 I CB 2.071 40.022 38.000 -0.082 0.000 1.259 49 I HN 0.317 nan 8.210 nan 0.000 0.423 50 F N 6.363 126.326 119.950 0.022 0.000 2.403 50 F HA 0.670 5.196 4.527 -0.000 0.000 0.326 50 F C -0.664 175.141 175.800 0.008 0.000 1.081 50 F CA -0.904 57.107 58.000 0.020 0.000 1.041 50 F CB 1.637 40.653 39.000 0.027 0.000 1.234 50 F HN 0.159 nan 8.300 nan 0.000 0.503 51 L N 1.478 122.825 121.223 0.206 0.000 2.464 51 L HA 0.520 4.860 4.340 -0.000 0.000 0.266 51 L C -0.323 176.549 176.870 0.002 0.000 0.965 51 L CA -0.250 54.630 54.840 0.068 0.000 0.833 51 L CB 2.322 44.352 42.059 -0.048 0.000 1.296 51 L HN 0.572 nan 8.230 nan 0.000 0.405 52 T N -0.697 113.886 114.554 0.049 0.000 2.901 52 T HA 0.408 4.758 4.350 -0.000 0.000 0.293 52 T C 0.211 174.985 174.700 0.123 0.000 1.084 52 T CA -0.451 61.654 62.100 0.009 0.000 1.008 52 T CB 1.283 70.166 68.868 0.026 0.000 1.170 52 T HN 0.719 nan 8.240 nan 0.000 0.509 53 N N 0.306 119.000 118.700 -0.009 0.000 2.322 53 N HA 0.053 4.793 4.740 -0.000 0.000 0.181 53 N C -0.103 175.577 175.510 0.283 0.000 1.088 53 N CA 0.293 53.423 53.050 0.134 0.000 0.885 53 N CB -0.158 38.265 38.487 -0.106 0.000 1.013 53 N HN 0.480 nan 8.380 nan 0.000 0.472 54 H N 0.494 119.634 119.070 0.116 0.000 2.820 54 H HA 0.382 4.938 4.556 -0.000 0.000 0.278 54 H C 1.378 176.607 175.328 -0.165 0.000 1.142 54 H CA -0.297 55.751 56.048 -0.000 0.000 1.346 54 H CB 0.759 30.515 29.762 -0.009 0.000 1.438 54 H HN 0.283 nan 8.280 nan 0.000 0.473 55 G N 3.208 111.837 108.800 -0.284 0.000 2.475 55 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.220 55 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.220 55 G C 1.269 176.015 174.900 -0.256 0.000 1.125 55 G CA 1.094 45.856 45.100 -0.563 0.000 0.755 55 G HN 0.626 nan 8.290 nan 0.000 0.565 56 D N 0.379 120.693 120.400 -0.143 0.000 2.228 56 D HA -0.139 4.501 4.640 -0.000 0.000 0.203 56 D C 2.208 178.456 176.300 -0.086 0.000 0.988 56 D CA 0.691 54.627 54.000 -0.106 0.000 0.864 56 D CB -0.387 40.353 40.800 -0.100 0.000 0.928 56 D HN 0.415 nan 8.370 nan 0.000 0.469 57 L N 0.010 121.199 121.223 -0.058 0.000 2.095 57 L HA -0.085 4.255 4.340 -0.000 0.000 0.204 57 L C 2.518 179.373 176.870 -0.025 0.000 1.080 57 L CA 0.360 55.177 54.840 -0.038 0.000 0.759 57 L CB -0.257 41.813 42.059 0.017 0.000 0.914 57 L HN 0.022 nan 8.230 nan 0.000 0.439 58 V N 1.085 120.974 119.914 -0.041 0.000 2.226 58 V HA -0.463 3.657 4.120 -0.000 0.000 0.254 58 V C 2.790 178.883 176.094 -0.001 0.000 1.065 58 V CA 2.772 65.062 62.300 -0.017 0.000 1.039 58 V CB -1.652 30.129 31.823 -0.071 0.000 0.653 58 V HN 0.733 nan 8.190 nan 0.000 0.450 59 N N -0.467 118.216 118.700 -0.028 0.000 2.166 59 N HA -0.255 4.485 4.740 -0.000 0.000 0.186 59 N C 1.859 177.369 175.510 -0.001 0.000 1.019 59 N CA 1.938 54.980 53.050 -0.013 0.000 0.856 59 N CB -0.573 37.896 38.487 -0.029 0.000 0.993 59 N HN 0.709 nan 8.380 nan 0.000 0.426 60 K N -0.155 120.236 120.400 -0.014 0.000 2.025 60 K HA 0.118 4.438 4.320 -0.000 0.000 0.207 60 K C 1.965 178.581 176.600 0.027 0.000 1.049 60 K CA 1.304 57.584 56.287 -0.012 0.000 0.933 60 K CB -0.172 32.294 32.500 -0.056 0.000 0.714 60 K HN 0.446 nan 8.250 nan 0.000 0.438 61 I N 1.138 121.737 120.570 0.048 0.000 2.315 61 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 61 I C 2.238 178.429 176.117 0.123 0.000 1.117 61 I CA 0.960 62.321 61.300 0.101 0.000 1.404 61 I CB -0.172 37.904 38.000 0.126 0.000 1.071 61 I HN 0.144 nan 8.210 nan 0.000 0.419 62 L N 0.621 121.903 121.223 0.098 0.000 1.994 62 L HA -0.288 4.052 4.340 -0.000 0.000 0.208 62 L C 3.346 180.267 176.870 0.085 0.000 1.071 62 L CA 1.972 56.868 54.840 0.093 0.000 0.745 62 L CB -0.896 41.202 42.059 0.065 0.000 0.892 62 L HN 0.224 nan 8.230 nan 0.000 0.431 63 R N 0.123 120.661 120.500 0.063 0.000 2.119 63 R HA -0.228 4.112 4.340 -0.000 0.000 0.246 63 R C 2.182 178.534 176.300 0.087 0.000 1.146 63 R CA 2.057 58.190 56.100 0.055 0.000 0.962 63 R CB -1.829 28.492 30.300 0.035 0.000 0.863 63 R HN 0.584 nan 8.270 nan 0.000 0.442 64 A N 0.243 123.139 122.820 0.127 0.000 1.841 64 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 64 A C 2.920 180.677 177.584 0.287 0.000 1.195 64 A CA 1.731 53.906 52.037 0.230 0.000 0.611 64 A CB -1.297 17.823 19.000 0.200 0.000 0.835 64 A HN 0.777 nan 8.150 nan 0.000 0.443 65 G N 0.403 109.329 108.800 0.210 0.000 2.529 65 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 65 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 65 G C 1.271 176.259 174.900 0.146 0.000 1.177 65 G CA 1.330 46.544 45.100 0.191 0.000 0.773 65 G HN 0.540 nan 8.290 nan 0.000 0.573 66 N N 1.035 119.795 118.700 0.101 0.000 2.430 66 N HA -0.004 4.736 4.740 -0.000 0.000 0.186 66 N C 1.653 177.178 175.510 0.025 0.000 1.032 66 N CA 1.478 54.564 53.050 0.060 0.000 0.893 66 N CB -0.443 38.070 38.487 0.043 0.000 0.957 66 N HN 0.590 nan 8.380 nan 0.000 0.442 67 D N -0.733 119.668 120.400 0.001 0.000 2.369 67 D HA 0.032 4.672 4.640 -0.000 0.000 0.211 67 D C 0.498 176.616 176.300 -0.304 0.000 1.077 67 D CA 0.135 54.050 54.000 -0.143 0.000 0.842 67 D CB 0.092 40.776 40.800 -0.194 0.000 0.947 67 D HN 0.212 nan 8.370 nan 0.000 0.509 68 H N -0.410 118.689 119.070 0.048 0.000 2.858 68 H HA 0.495 5.051 4.556 -0.000 0.000 0.318 68 H C -0.479 174.881 175.328 0.054 0.000 1.419 68 H CA -0.593 55.485 56.048 0.050 0.000 1.373 68 H CB 1.181 30.978 29.762 0.058 0.000 1.915 68 H HN 0.242 nan 8.280 nan 0.000 0.704 69 E N 1.131 121.459 120.200 0.214 0.000 2.373 69 E HA 0.291 4.641 4.350 -0.000 0.000 0.263 69 E C -0.439 176.228 176.600 0.112 0.000 1.073 69 E CA -0.192 56.289 56.400 0.134 0.000 0.894 69 E CB 1.240 31.006 29.700 0.109 0.000 1.008 69 E HN 0.213 nan 8.360 nan 0.000 0.420 70 K N 1.317 121.784 120.400 0.110 0.000 2.477 70 K HA 0.315 4.635 4.320 -0.000 0.000 0.255 70 K C -1.033 175.626 176.600 0.098 0.000 0.952 70 K CA -0.655 55.675 56.287 0.072 0.000 0.826 70 K CB 2.423 35.010 32.500 0.145 0.000 1.331 70 K HN 0.435 nan 8.250 nan 0.000 0.437 71 E N 1.763 121.939 120.200 -0.040 0.000 2.288 71 E HA 0.418 4.768 4.350 -0.000 0.000 0.268 71 E C -1.594 174.929 176.600 -0.128 0.000 0.885 71 E CA -0.624 55.790 56.400 0.023 0.000 0.767 71 E CB 1.200 30.895 29.700 -0.009 0.000 1.220 71 E HN 0.400 nan 8.360 nan 0.000 0.427 72 Y N 1.507 121.798 120.300 -0.015 0.000 2.581 72 Y HA 0.481 5.031 4.550 -0.000 0.000 0.345 72 Y C -0.875 174.970 175.900 -0.091 0.000 1.036 72 Y CA -0.835 57.234 58.100 -0.050 0.000 1.042 72 Y CB 1.754 40.183 38.460 -0.051 0.000 1.289 72 Y HN 0.446 nan 8.280 nan 0.000 0.471 73 L N 2.113 123.357 121.223 0.036 0.000 2.341 73 L HA 0.837 5.177 4.340 -0.000 0.000 0.278 73 L C -1.354 175.427 176.870 -0.147 0.000 1.005 73 L CA -0.560 54.239 54.840 -0.069 0.000 0.818 73 L CB 1.477 43.511 42.059 -0.042 0.000 1.259 73 L HN 0.464 nan 8.230 nan 0.000 0.418 74 V N 2.608 122.291 119.914 -0.386 0.000 2.656 74 V HA 0.569 4.689 4.120 -0.000 0.000 0.307 74 V C -0.344 175.571 176.094 -0.299 0.000 1.051 74 V CA -0.590 61.440 62.300 -0.451 0.000 0.893 74 V CB 2.184 33.438 31.823 -0.948 0.000 0.999 74 V HN 0.738 nan 8.190 nan 0.000 0.426 75 T N 4.225 118.724 114.554 -0.092 0.000 2.779 75 T HA 0.676 5.026 4.350 -0.000 0.000 0.280 75 T C -0.268 174.502 174.700 0.116 0.000 0.987 75 T CA -0.400 61.721 62.100 0.035 0.000 0.966 75 T CB 1.535 70.422 68.868 0.031 0.000 0.933 75 T HN 0.750 nan 8.240 nan 0.000 0.442 76 V N 0.636 120.692 119.914 0.235 0.000 3.113 76 V HA 0.616 4.736 4.120 -0.000 0.000 0.316 76 V C 0.697 177.001 176.094 0.350 0.000 1.125 76 V CA -0.964 61.511 62.300 0.292 0.000 1.026 76 V CB 1.786 33.840 31.823 0.385 0.000 1.080 76 V HN 0.715 nan 8.190 nan 0.000 0.444 77 D N 0.921 121.484 120.400 0.272 0.000 2.149 77 D HA 0.124 4.764 4.640 -0.000 0.000 0.201 77 D C 0.814 177.331 176.300 0.362 0.000 0.972 77 D CA 1.740 55.883 54.000 0.237 0.000 0.835 77 D CB -0.315 40.545 40.800 0.100 0.000 0.966 77 D HN 0.976 nan 8.370 nan 0.000 0.476 78 K N 0.614 121.108 120.400 0.157 0.000 2.166 78 K HA 0.594 4.914 4.320 -0.000 0.000 0.245 78 K C -2.861 173.618 176.600 -0.201 0.000 0.967 78 K CA -2.204 54.054 56.287 -0.047 0.000 0.863 78 K CB -0.035 32.226 32.500 -0.399 0.000 1.107 78 K HN -0.060 nan 8.250 nan 0.000 0.436 79 P HA 0.112 nan 4.420 nan 0.000 0.265 79 P C -0.589 176.600 177.300 -0.185 0.000 1.193 79 P CA -0.012 62.724 63.100 -0.606 0.000 0.765 79 P CB 0.138 31.577 31.700 -0.435 0.000 0.823 80 I N 2.856 123.311 120.570 -0.191 0.000 2.396 80 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 80 I C 1.161 177.248 176.117 -0.050 0.000 1.056 80 I CA 0.133 61.362 61.300 -0.118 0.000 1.365 80 I CB 0.496 38.476 38.000 -0.033 0.000 1.407 80 I HN 0.364 nan 8.210 nan 0.000 0.509 81 T N 0.794 115.349 114.554 0.001 0.000 2.952 81 T HA 0.416 4.766 4.350 -0.000 0.000 0.286 81 T C 1.066 175.770 174.700 0.007 0.000 1.024 81 T CA -0.164 61.941 62.100 0.009 0.000 1.029 81 T CB 1.689 70.573 68.868 0.027 0.000 1.094 81 T HN 0.621 nan 8.240 nan 0.000 0.515 82 E N -0.080 120.111 120.200 -0.015 0.000 2.209 82 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 82 E C 2.247 178.805 176.600 -0.071 0.000 0.993 82 E CA 2.083 58.457 56.400 -0.043 0.000 0.819 82 E CB -1.711 27.969 29.700 -0.033 0.000 0.745 82 E HN 0.976 nan 8.360 nan 0.000 0.477 83 E N -0.310 119.865 120.200 -0.042 0.000 2.051 83 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 83 E C 1.900 178.391 176.600 -0.181 0.000 0.991 83 E CA 1.274 57.636 56.400 -0.064 0.000 0.799 83 E CB -0.885 28.819 29.700 0.006 0.000 0.748 83 E HN 0.715 nan 8.360 nan 0.000 0.449 84 F N 1.485 121.225 119.950 -0.350 0.000 2.069 84 F HA -0.092 4.435 4.527 -0.000 0.000 0.298 84 F C 2.785 178.173 175.800 -0.687 0.000 1.113 84 F CA 2.629 60.240 58.000 -0.647 0.000 1.214 84 F CB -0.592 38.037 39.000 -0.618 0.000 0.978 84 F HN 0.286 nan 8.300 nan 0.000 0.474 85 I N 0.446 120.734 120.570 -0.471 0.000 2.226 85 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 85 I C 2.525 178.375 176.117 -0.444 0.000 1.100 85 I CA 2.917 63.908 61.300 -0.515 0.000 1.374 85 I CB -2.274 35.582 38.000 -0.239 0.000 1.057 85 I HN 0.369 nan 8.210 nan 0.000 0.413 86 R N 0.887 121.197 120.500 -0.315 0.000 2.075 86 R HA 0.260 4.600 4.340 -0.000 0.000 0.232 86 R C 1.918 178.062 176.300 -0.261 0.000 1.126 86 R CA 1.343 57.306 56.100 -0.228 0.000 0.963 86 R CB -1.782 28.433 30.300 -0.141 0.000 0.858 86 R HN 1.244 nan 8.270 nan 0.000 0.435 90 A N 1.202 123.971 122.820 -0.084 0.000 2.500 90 A HA 0.673 4.993 4.320 -0.000 0.000 0.267 90 A C 1.270 178.840 177.584 -0.024 0.000 1.290 90 A CA 0.414 52.425 52.037 -0.044 0.000 0.928 90 A CB -0.825 18.154 19.000 -0.035 0.000 1.066 90 A HN 2.193 nan 8.150 nan 0.000 0.516 91 G N -0.816 107.966 108.800 -0.029 0.000 3.402 91 G HA2 0.225 4.185 3.960 -0.000 0.000 0.686 91 G HA3 0.225 4.185 3.960 -0.000 0.000 0.686 91 G C -0.571 174.306 174.900 -0.038 0.000 0.983 91 G CA -0.079 45.001 45.100 -0.033 0.000 0.821 91 G HN 1.773 nan 8.290 nan 0.000 0.500 92 V N 3.482 123.345 119.914 -0.086 0.000 2.709 92 V HA 0.916 5.036 4.120 -0.000 0.000 0.308 92 V C -2.427 173.481 176.094 -0.310 0.000 1.062 92 V CA -2.443 59.721 62.300 -0.227 0.000 0.901 92 V CB 2.544 34.248 31.823 -0.199 0.000 1.003 92 V HN 0.604 nan 8.190 nan 0.000 0.425 93 P HA 0.402 nan 4.420 nan 0.000 0.268 93 P C -0.583 176.552 177.300 -0.276 0.000 1.282 93 P CA 0.296 63.221 63.100 -0.292 0.000 0.880 93 P CB -0.231 31.333 31.700 -0.226 0.000 0.971 94 I N -1.238 119.238 120.570 -0.157 0.000 2.969 94 I HA 0.449 4.619 4.170 -0.000 0.000 0.307 94 I C -0.252 175.834 176.117 -0.051 0.000 1.149 94 I CA -1.623 59.622 61.300 -0.091 0.000 1.008 94 I CB 1.810 39.766 38.000 -0.074 0.000 1.232 94 I HN -0.022 nan 8.210 nan 0.000 0.435 95 L N 3.991 125.197 121.223 -0.027 0.000 3.895 95 L HA -0.255 4.085 4.340 -0.000 0.000 0.511 95 L C 1.305 178.163 176.870 -0.021 0.000 1.222 95 L CA 0.872 55.701 54.840 -0.018 0.000 0.739 95 L CB -1.931 40.119 42.059 -0.015 0.000 1.425 95 L HN 1.321 nan 8.230 nan 0.000 0.817 96 G N -0.792 107.995 108.800 -0.021 0.000 2.200 96 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.268 96 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.268 96 G C 0.342 175.227 174.900 -0.025 0.000 0.986 96 G CA 1.157 46.245 45.100 -0.020 0.000 0.677 96 G HN 0.701 nan 8.290 nan 0.000 0.532 97 T N -2.254 112.279 114.554 -0.035 0.000 2.696 97 T HA 0.683 5.033 4.350 -0.000 0.000 0.291 97 T C -0.942 173.724 174.700 -0.057 0.000 1.095 97 T CA 0.437 62.514 62.100 -0.038 0.000 1.026 97 T CB 1.781 70.631 68.868 -0.031 0.000 1.390 97 T HN 1.521 nan 8.240 nan 0.000 0.513 98 V N 1.364 121.245 119.914 -0.055 0.000 2.483 98 V HA 0.702 4.822 4.120 -0.000 0.000 0.297 98 V C 0.045 176.105 176.094 -0.057 0.000 1.027 98 V CA -0.299 61.957 62.300 -0.072 0.000 0.855 98 V CB 1.164 32.947 31.823 -0.066 0.000 0.995 98 V HN 0.965 nan 8.190 nan 0.000 0.424 99 T N 5.681 120.196 114.554 -0.065 0.000 2.856 99 T HA 0.141 4.491 4.350 -0.000 0.000 0.329 99 T C 0.358 175.036 174.700 -0.038 0.000 1.094 99 T CA 0.226 62.298 62.100 -0.047 0.000 1.112 99 T CB 0.162 69.001 68.868 -0.050 0.000 1.009 99 T HN 0.871 nan 8.240 nan 0.000 0.550 100 K N 1.479 121.862 120.400 -0.028 0.000 2.138 100 K HA 0.246 4.566 4.320 -0.000 0.000 0.251 100 K C 0.317 176.902 176.600 -0.025 0.000 1.015 100 K CA -0.619 55.654 56.287 -0.023 0.000 0.917 100 K CB 0.533 33.023 32.500 -0.016 0.000 1.021 100 K HN 0.444 nan 8.250 nan 0.000 0.485 101 K N 0.887 121.273 120.400 -0.023 0.000 2.295 101 K HA 0.189 4.509 4.320 -0.000 0.000 0.270 101 K C -0.049 176.538 176.600 -0.022 0.000 1.011 101 K CA -0.489 55.782 56.287 -0.027 0.000 0.953 101 K CB 0.292 32.778 32.500 -0.024 0.000 0.956 101 K HN 0.741 nan 8.250 nan 0.000 0.477 102 C N -1.948 117.334 119.300 -0.030 0.000 3.323 102 C HA 0.779 5.239 4.460 -0.000 0.000 0.324 102 C C -0.412 174.564 174.990 -0.023 0.000 1.428 102 C CA -1.300 57.709 59.018 -0.016 0.000 1.368 102 C CB 0.699 28.436 27.740 -0.006 0.000 1.731 102 C HN 0.823 nan 8.230 nan 0.000 0.455 103 K N -0.036 120.364 120.400 -0.001 0.000 2.201 103 K HA 0.771 5.091 4.320 -0.000 0.000 0.278 103 K C -0.876 175.727 176.600 0.005 0.000 1.027 103 K CA -0.314 55.972 56.287 -0.003 0.000 0.909 103 K CB 0.730 33.240 32.500 0.016 0.000 1.062 103 K HN 1.383 nan 8.250 nan 0.000 0.465 104 V N 2.517 122.416 119.914 -0.025 0.000 2.623 104 V HA 0.557 4.676 4.120 -0.000 0.000 0.304 104 V C -0.474 175.615 176.094 -0.008 0.000 1.054 104 V CA -1.054 61.234 62.300 -0.021 0.000 0.882 104 V CB 1.732 33.445 31.823 -0.184 0.000 1.002 104 V HN 0.917 nan 8.190 nan 0.000 0.424 105 K N 3.250 123.697 120.400 0.078 0.000 2.378 105 K HA 0.544 4.864 4.320 -0.000 0.000 0.252 105 K C -0.724 175.954 176.600 0.130 0.000 0.931 105 K CA -0.843 55.486 56.287 0.069 0.000 0.794 105 K CB 2.246 34.785 32.500 0.065 0.000 1.181 105 K HN 0.685 nan 8.250 nan 0.000 0.425 106 K N 3.021 123.474 120.400 0.089 0.000 2.276 106 K HA 0.068 4.388 4.320 -0.000 0.000 0.283 106 K C 0.016 176.678 176.600 0.105 0.000 1.044 106 K CA -0.079 56.281 56.287 0.122 0.000 0.944 106 K CB 0.899 33.439 32.500 0.067 0.000 1.012 106 K HN 0.566 nan 8.250 nan 0.000 0.472 107 E N 1.850 122.123 120.200 0.123 0.000 2.364 107 E HA 0.183 4.533 4.350 -0.000 0.000 0.203 107 E C -0.434 176.214 176.600 0.081 0.000 0.888 107 E CA 0.210 56.662 56.400 0.087 0.000 0.989 107 E CB 1.209 30.956 29.700 0.079 0.000 0.985 107 E HN 0.643 nan 8.360 nan 0.000 0.499 108 A N 0.218 123.098 122.820 0.101 0.000 2.597 108 A HA 0.463 4.783 4.320 -0.000 0.000 0.292 108 A C -2.420 175.231 177.584 0.112 0.000 1.057 108 A CA -0.961 51.137 52.037 0.102 0.000 0.674 108 A CB 0.744 19.812 19.000 0.114 0.000 1.278 108 A HN -0.237 nan 8.150 nan 0.000 0.416 109 P HA -0.176 nan 4.420 nan 0.000 0.222 109 P C 0.383 177.578 177.300 -0.175 0.000 1.155 109 P CA 2.120 65.192 63.100 -0.048 0.000 0.890 109 P CB -0.049 31.650 31.700 -0.001 0.000 0.790 110 F N -3.022 116.975 119.950 0.078 0.000 2.764 110 F HA 0.249 4.776 4.527 -0.000 0.000 0.310 110 F C 0.095 175.953 175.800 0.098 0.000 1.124 110 F CA -0.215 57.841 58.000 0.093 0.000 1.252 110 F CB 0.547 39.586 39.000 0.064 0.000 1.010 110 F HN -0.378 nan 8.300 nan 0.000 0.518 111 V N 1.670 121.733 119.914 0.248 0.000 2.569 111 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 111 V C -0.637 175.570 176.094 0.188 0.000 1.044 111 V CA -1.000 61.390 62.300 0.150 0.000 0.874 111 V CB 1.804 33.685 31.823 0.096 0.000 1.002 111 V HN 0.128 nan 8.190 nan 0.000 0.424 112 F N 2.503 122.511 119.950 0.097 0.000 2.593 112 F HA 0.867 5.394 4.527 -0.000 0.000 0.320 112 F C -0.466 175.378 175.800 0.073 0.000 1.060 112 F CA -1.268 56.778 58.000 0.078 0.000 0.940 112 F CB 1.623 40.679 39.000 0.093 0.000 1.268 112 F HN 0.429 nan 8.300 nan 0.000 0.475 113 R N 2.635 123.284 120.500 0.249 0.000 2.589 113 R HA 0.787 5.127 4.340 -0.000 0.000 0.293 113 R C -1.866 174.603 176.300 0.282 0.000 0.963 113 R CA -0.872 55.313 56.100 0.142 0.000 0.905 113 R CB 1.716 32.078 30.300 0.102 0.000 1.144 113 R HN 1.023 nan 8.270 nan 0.000 0.459 114 I N 2.549 123.255 120.570 0.226 0.000 2.571 114 I HA 0.242 4.412 4.170 -0.000 0.000 0.289 114 I C -1.367 174.865 176.117 0.192 0.000 1.115 114 I CA -0.315 61.128 61.300 0.239 0.000 1.045 114 I CB 2.368 40.573 38.000 0.342 0.000 1.238 114 I HN 0.745 nan 8.210 nan 0.000 0.424 115 T N 7.644 122.280 114.554 0.136 0.000 2.809 115 T HA 0.739 5.088 4.350 -0.000 0.000 0.284 115 T C -1.069 173.693 174.700 0.103 0.000 0.992 115 T CA -0.463 61.715 62.100 0.129 0.000 0.957 115 T CB 0.882 69.803 68.868 0.089 0.000 0.942 115 T HN 0.460 nan 8.240 nan 0.000 0.439 116 L N 2.669 123.965 121.223 0.122 0.000 2.409 116 L HA 0.780 5.120 4.340 -0.000 0.000 0.255 116 L C -0.728 176.195 176.870 0.088 0.000 1.027 116 L CA -1.439 53.450 54.840 0.082 0.000 0.834 116 L CB 0.752 42.844 42.059 0.054 0.000 1.426 116 L HN 0.288 nan 8.230 nan 0.000 0.411 117 V N 1.503 121.451 119.914 0.057 0.000 2.221 117 V HA 0.274 4.394 4.120 -0.000 0.000 0.258 117 V C 0.666 176.787 176.094 0.044 0.000 1.179 117 V CA -0.190 62.142 62.300 0.053 0.000 1.022 117 V CB -0.065 31.772 31.823 0.023 0.000 1.228 117 V HN 0.885 nan 8.190 nan 0.000 0.487 118 Q N 2.052 121.892 119.800 0.067 0.000 2.368 118 Q HA 0.013 4.353 4.340 -0.000 0.000 0.331 118 Q C 1.175 177.194 176.000 0.031 0.000 1.086 118 Q CA 1.095 56.927 55.803 0.049 0.000 1.031 118 Q CB 0.614 29.404 28.738 0.086 0.000 1.125 118 Q HN 0.801 nan 8.270 nan 0.000 0.389 119 G N 4.073 112.881 108.800 0.013 0.000 3.342 119 G HA2 0.279 4.239 3.960 -0.000 0.000 0.252 119 G HA3 0.279 4.239 3.960 -0.000 0.000 0.252 119 G C -0.282 174.620 174.900 0.003 0.000 1.011 119 G CA -0.151 44.953 45.100 0.007 0.000 0.869 119 G HN 0.453 nan 8.290 nan 0.000 0.514 120 L N -0.095 121.129 121.223 0.000 0.000 2.415 120 L HA 0.477 4.817 4.340 -0.000 0.000 0.256 120 L C -1.133 175.736 176.870 -0.002 0.000 1.010 120 L CA -1.179 53.660 54.840 -0.002 0.000 0.826 120 L CB 2.223 44.276 42.059 -0.010 0.000 1.405 120 L HN -0.105 nan 8.230 nan 0.000 0.410 121 N N 1.248 119.949 118.700 0.002 0.000 2.509 121 N HA 0.261 5.001 4.740 -0.000 0.000 0.287 121 N C 0.036 175.545 175.510 -0.003 0.000 1.121 121 N CA -0.236 52.817 53.050 0.004 0.000 0.977 121 N CB 1.138 39.632 38.487 0.012 0.000 1.167 121 N HN 0.545 nan 8.380 nan 0.000 0.476 122 R N 0.561 121.056 120.500 -0.008 0.000 3.989 122 R HA -0.234 4.106 4.340 -0.000 0.000 0.377 122 R C 1.229 177.520 176.300 -0.015 0.000 1.158 122 R CA 0.817 56.912 56.100 -0.008 0.000 1.035 122 R CB -2.035 28.270 30.300 0.007 0.000 1.557 122 R HN 0.795 nan 8.270 nan 0.000 0.551 123 Q N 0.764 120.544 119.800 -0.034 0.000 1.998 123 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 123 Q C 2.079 178.064 176.000 -0.024 0.000 1.002 123 Q CA 2.372 58.155 55.803 -0.034 0.000 0.858 123 Q CB -0.164 28.544 28.738 -0.050 0.000 0.932 123 Q HN 0.601 nan 8.270 nan 0.000 0.416 124 I N 0.059 120.586 120.570 -0.071 0.000 2.335 124 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 124 I C 2.449 178.612 176.117 0.077 0.000 1.129 124 I CA 1.225 62.514 61.300 -0.018 0.000 1.402 124 I CB -0.246 37.671 38.000 -0.138 0.000 1.069 124 I HN 0.212 nan 8.210 nan 0.000 0.424 125 R N -0.057 120.472 120.500 0.047 0.000 2.090 125 R HA -0.013 4.327 4.340 -0.000 0.000 0.228 125 R C 1.328 177.694 176.300 0.110 0.000 1.110 125 R CA 0.393 56.547 56.100 0.091 0.000 0.973 125 R CB -0.085 30.249 30.300 0.057 0.000 0.869 125 R HN 0.146 nan 8.270 nan 0.000 0.440 129 E N 1.004 121.376 120.200 0.288 0.000 2.077 129 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 129 E C 1.529 178.224 176.600 0.160 0.000 0.989 129 E CA 1.735 58.255 56.400 0.200 0.000 0.800 129 E CB -0.197 29.578 29.700 0.125 0.000 0.746 129 E HN 0.798 nan 8.360 nan 0.000 0.452 130 H N -0.450 118.628 119.070 0.012 0.000 2.460 130 H HA -0.153 4.403 4.556 -0.000 0.000 0.297 130 H C 0.936 176.086 175.328 -0.298 0.000 1.103 130 H CA 1.468 57.398 56.048 -0.197 0.000 1.292 130 H CB -0.055 29.481 29.762 -0.376 0.000 1.376 130 H HN 0.104 nan 8.280 nan 0.000 0.531 131 F N -0.960 119.128 119.950 0.229 0.000 2.641 131 F HA 0.278 4.805 4.527 -0.000 0.000 0.302 131 F C 1.657 177.630 175.800 0.288 0.000 1.098 131 F CA 0.306 58.467 58.000 0.269 0.000 1.318 131 F CB 0.882 40.209 39.000 0.546 0.000 1.035 131 F HN 0.333 nan 8.300 nan 0.000 0.551 132 G N -0.060 108.901 108.800 0.267 0.000 2.149 132 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.235 132 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.235 132 G C -0.492 174.404 174.900 -0.007 0.000 1.018 132 G CA -0.409 44.745 45.100 0.089 0.000 0.728 132 G HN 0.314 nan 8.290 nan 0.000 0.508 133 Y N -0.220 120.134 120.300 0.090 0.000 2.429 133 Y HA 0.620 5.170 4.550 -0.000 0.000 0.342 133 Y C 0.435 176.389 175.900 0.090 0.000 1.004 133 Y CA -0.051 58.069 58.100 0.033 0.000 1.075 133 Y CB 1.759 40.177 38.460 -0.071 0.000 1.214 133 Y HN 0.425 nan 8.280 nan 0.000 0.455 134 E N 2.035 122.352 120.200 0.195 0.000 2.151 134 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 134 E C -1.063 175.646 176.600 0.181 0.000 0.936 134 E CA -0.871 55.623 56.400 0.156 0.000 0.777 134 E CB 1.316 31.068 29.700 0.087 0.000 1.108 134 E HN 0.518 nan 8.360 nan 0.000 0.401 135 V N 1.890 121.907 119.914 0.171 0.000 2.637 135 V HA 0.508 4.628 4.120 -0.000 0.000 0.296 135 V C 1.610 177.762 176.094 0.097 0.000 1.046 135 V CA 0.960 63.349 62.300 0.149 0.000 1.066 135 V CB 0.722 32.619 31.823 0.123 0.000 0.968 135 V HN 1.036 nan 8.190 nan 0.000 0.483 136 K N 3.729 124.179 120.400 0.083 0.000 2.373 136 K HA 0.409 4.729 4.320 -0.000 0.000 0.200 136 K C 0.586 177.203 176.600 0.028 0.000 1.054 136 K CA 0.415 56.731 56.287 0.050 0.000 1.065 136 K CB 0.464 32.991 32.500 0.045 0.000 0.886 136 K HN 0.697 nan 8.250 nan 0.000 0.546 137 K N -0.281 120.134 120.400 0.025 0.000 2.592 137 K HA 0.433 4.753 4.320 -0.000 0.000 0.259 137 K C -2.251 174.352 176.600 0.005 0.000 0.937 137 K CA -0.473 55.820 56.287 0.010 0.000 0.874 137 K CB 1.277 33.777 32.500 0.001 0.000 1.339 137 K HN 0.089 nan 8.250 nan 0.000 0.425 138 L N 3.865 125.101 121.223 0.021 0.000 2.404 138 L HA 0.443 4.783 4.340 -0.000 0.000 0.272 138 L C -1.267 175.651 176.870 0.080 0.000 0.980 138 L CA -0.453 54.418 54.840 0.052 0.000 0.836 138 L CB 1.762 43.862 42.059 0.068 0.000 1.238 138 L HN 0.789 nan 8.230 nan 0.000 0.408 139 E N 5.036 125.281 120.200 0.075 0.000 2.185 139 E HA 0.276 4.626 4.350 -0.000 0.000 0.261 139 E C -0.742 175.819 176.600 -0.065 0.000 0.879 139 E CA -0.841 55.567 56.400 0.012 0.000 0.756 139 E CB 1.437 31.124 29.700 -0.021 0.000 1.152 139 E HN 0.488 nan 8.360 nan 0.000 0.416 140 R N 3.051 123.427 120.500 -0.207 0.000 2.296 140 R HA 0.086 4.426 4.340 -0.000 0.000 0.323 140 R C 0.717 176.805 176.300 -0.353 0.000 1.067 140 R CA 0.622 56.362 56.100 -0.600 0.000 0.946 140 R CB 0.431 30.360 30.300 -0.619 0.000 0.991 140 R HN 0.681 nan 8.270 nan 0.000 0.448 141 T N 1.082 115.448 114.554 -0.313 0.000 3.044 141 T HA 0.217 4.567 4.350 -0.000 0.000 0.250 141 T C 0.680 175.287 174.700 -0.155 0.000 1.081 141 T CA -0.177 61.820 62.100 -0.172 0.000 1.040 141 T CB 0.173 68.980 68.868 -0.101 0.000 0.962 141 T HN 0.518 nan 8.240 nan 0.000 0.506 142 R N -0.320 120.052 120.500 -0.213 0.000 2.629 142 R HA 0.697 5.037 4.340 -0.000 0.000 0.266 142 R C -1.900 174.308 176.300 -0.153 0.000 1.051 142 R CA -0.686 55.332 56.100 -0.136 0.000 0.895 142 R CB 1.588 31.848 30.300 -0.067 0.000 1.246 142 R HN 0.257 nan 8.270 nan 0.000 0.459 146 V N 2.034 122.011 119.914 0.106 0.000 2.432 146 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 146 V C 0.419 176.556 176.094 0.072 0.000 1.043 146 V CA -0.293 62.087 62.300 0.134 0.000 0.925 146 V CB 1.224 33.249 31.823 0.337 0.000 0.985 146 V HN 0.377 nan 8.190 nan 0.000 0.466 147 S N 3.754 119.480 115.700 0.043 0.000 2.638 147 S HA 0.487 4.957 4.470 -0.000 0.000 0.298 147 S C 0.715 175.318 174.600 0.005 0.000 1.111 147 S CA -0.743 57.461 58.200 0.007 0.000 1.027 147 S CB 1.503 64.705 63.200 0.004 0.000 1.064 147 S HN 0.726 nan 8.310 nan 0.000 0.525 148 L N 2.741 123.950 121.223 -0.023 0.000 2.478 148 L HA 0.124 4.464 4.340 -0.000 0.000 0.223 148 L C 1.161 178.030 176.870 -0.002 0.000 1.140 148 L CA 0.381 55.210 54.840 -0.018 0.000 0.842 148 L CB -0.280 41.752 42.059 -0.045 0.000 0.953 148 L HN 0.785 nan 8.230 nan 0.000 0.452 149 S N -0.162 115.536 115.700 -0.003 0.000 2.702 149 S HA 0.097 4.567 4.470 -0.000 0.000 0.314 149 S C 1.376 175.979 174.600 0.005 0.000 1.244 149 S CA 0.943 59.143 58.200 0.000 0.000 1.058 149 S CB 0.197 63.398 63.200 0.001 0.000 0.783 149 S HN 0.739 nan 8.310 nan 0.000 0.503 150 G N 3.933 112.734 108.800 0.002 0.000 2.267 150 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.257 150 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.257 150 G C 0.187 175.088 174.900 0.001 0.000 0.998 150 G CA 0.320 45.420 45.100 0.000 0.000 0.620 150 G HN 0.828 nan 8.290 nan 0.000 0.529 151 I N 2.903 123.479 120.570 0.011 0.000 2.301 151 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 151 I C -1.745 174.384 176.117 0.020 0.000 1.046 151 I CA -2.122 59.189 61.300 0.019 0.000 1.282 151 I CB 1.134 39.162 38.000 0.046 0.000 1.409 151 I HN -0.114 nan 8.210 nan 0.000 0.484 152 P HA -0.054 nan 4.420 nan 0.000 0.269 152 P C -0.188 177.140 177.300 0.046 0.000 1.211 152 P CA -0.289 62.822 63.100 0.018 0.000 0.781 152 P CB 0.571 32.273 31.700 0.003 0.000 0.877 153 L N 1.849 123.100 121.223 0.047 0.000 2.462 153 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 153 L C 1.389 178.334 176.870 0.126 0.000 1.166 153 L CA 1.315 56.194 54.840 0.066 0.000 0.880 153 L CB -0.655 41.431 42.059 0.045 0.000 1.142 153 L HN 0.829 nan 8.230 nan 0.000 0.473 154 G N 3.499 112.416 108.800 0.194 0.000 2.205 154 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.261 154 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.261 154 G C 0.269 175.405 174.900 0.393 0.000 0.980 154 G CA 0.373 45.728 45.100 0.426 0.000 0.632 154 G HN 0.621 nan 8.290 nan 0.000 0.533 155 E N -0.223 120.103 120.200 0.211 0.000 2.254 155 E HA 0.747 5.097 4.350 -0.000 0.000 0.261 155 E C 0.449 177.179 176.600 0.216 0.000 1.051 155 E CA -0.522 55.935 56.400 0.095 0.000 0.902 155 E CB 0.740 30.421 29.700 -0.031 0.000 1.168 155 E HN 0.519 nan 8.360 nan 0.000 0.423 156 W N 0.691 122.033 121.300 0.069 0.000 3.075 156 W HA 0.661 5.321 4.660 -0.000 0.000 0.334 156 W C -1.085 175.470 176.519 0.060 0.000 1.243 156 W CA -0.936 56.456 57.345 0.079 0.000 1.170 156 W CB 0.652 30.172 29.460 0.100 0.000 1.452 156 W HN 0.680 nan 8.180 nan 0.000 0.572 157 R N 0.096 120.837 120.500 0.402 0.000 2.752 157 R HA 0.410 4.750 4.340 -0.000 0.000 0.271 157 R C -1.226 175.281 176.300 0.344 0.000 1.026 157 R CA -0.828 55.404 56.100 0.220 0.000 0.901 157 R CB 1.515 31.841 30.300 0.043 0.000 1.243 157 R HN 0.166 nan 8.270 nan 0.000 0.463 158 D N 1.212 121.756 120.400 0.239 0.000 2.339 158 D HA 0.230 4.870 4.640 -0.000 0.000 0.245 158 D C 0.193 176.543 176.300 0.083 0.000 1.115 158 D CA -0.153 53.950 54.000 0.171 0.000 0.917 158 D CB 0.893 41.770 40.800 0.129 0.000 1.192 158 D HN 0.293 nan 8.370 nan 0.000 0.428 159 L N 1.220 122.453 121.223 0.018 0.000 2.439 159 L HA 0.114 4.454 4.340 -0.000 0.000 0.269 159 L C 1.567 178.408 176.870 -0.048 0.000 1.179 159 L CA -0.336 54.483 54.840 -0.035 0.000 0.828 159 L CB 0.305 42.272 42.059 -0.153 0.000 1.106 159 L HN 0.463 nan 8.230 nan 0.000 0.467 160 T N -2.639 111.888 114.554 -0.045 0.000 2.698 160 T HA 0.038 4.388 4.350 -0.000 0.000 0.295 160 T C 0.782 175.433 174.700 -0.081 0.000 1.007 160 T CA -0.660 61.413 62.100 -0.046 0.000 0.980 160 T CB 0.989 69.836 68.868 -0.034 0.000 1.036 160 T HN 0.524 nan 8.240 nan 0.000 0.526 161 D N 0.167 120.527 120.400 -0.067 0.000 2.123 161 D HA -0.082 4.558 4.640 -0.000 0.000 0.200 161 D C 1.701 177.944 176.300 -0.095 0.000 0.976 161 D CA 1.047 54.998 54.000 -0.083 0.000 0.831 161 D CB -0.180 40.590 40.800 -0.051 0.000 0.974 161 D HN 0.574 nan 8.370 nan 0.000 0.469 162 D N 0.873 121.232 120.400 -0.068 0.000 2.218 162 D HA -0.108 4.532 4.640 -0.000 0.000 0.204 162 D C 1.775 178.023 176.300 -0.086 0.000 0.976 162 D CA 0.677 54.639 54.000 -0.063 0.000 0.853 162 D CB 0.012 40.788 40.800 -0.039 0.000 0.939 162 D HN 0.418 nan 8.370 nan 0.000 0.481 163 E N -0.011 120.127 120.200 -0.102 0.000 2.112 163 E HA 0.002 4.352 4.350 -0.000 0.000 0.190 163 E C 2.326 178.791 176.600 -0.226 0.000 0.979 163 E CA 0.085 56.411 56.400 -0.122 0.000 0.814 163 E CB 0.168 29.812 29.700 -0.093 0.000 0.762 163 E HN 0.220 nan 8.360 nan 0.000 0.460 164 L N 0.834 121.873 121.223 -0.306 0.000 1.994 164 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 164 L C 2.422 178.967 176.870 -0.542 0.000 1.071 164 L CA 1.041 55.526 54.840 -0.591 0.000 0.745 164 L CB -0.412 41.294 42.059 -0.587 0.000 0.892 164 L HN 0.162 nan 8.230 nan 0.000 0.431 165 I N 0.053 120.458 120.570 -0.276 0.000 2.069 165 I HA -0.368 3.802 4.170 -0.000 0.000 0.237 165 I C 2.171 178.243 176.117 -0.074 0.000 1.053 165 I CA 1.601 62.828 61.300 -0.121 0.000 1.311 165 I CB -0.600 37.362 38.000 -0.064 0.000 1.030 165 I HN 0.313 nan 8.210 nan 0.000 0.398 166 D N 0.616 120.967 120.400 -0.081 0.000 2.182 166 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 166 D C 1.973 178.242 176.300 -0.051 0.000 0.986 166 D CA 1.144 55.114 54.000 -0.051 0.000 0.847 166 D CB -0.267 40.504 40.800 -0.048 0.000 0.942 166 D HN 0.238 nan 8.370 nan 0.000 0.467 167 L N -0.405 120.759 121.223 -0.098 0.000 2.044 167 L HA 0.002 4.342 4.340 -0.000 0.000 0.205 167 L C 2.078 179.021 176.870 0.122 0.000 1.075 167 L CA 1.390 56.197 54.840 -0.054 0.000 0.747 167 L CB -0.674 41.286 42.059 -0.164 0.000 0.903 167 L HN -0.023 nan 8.230 nan 0.000 0.435 168 F N -0.275 119.638 119.950 -0.062 0.000 2.365 168 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 168 F C 2.210 177.991 175.800 -0.032 0.000 1.090 168 F CA 0.326 58.300 58.000 -0.044 0.000 1.408 168 F CB -0.130 38.848 39.000 -0.037 0.000 1.060 168 F HN 0.115 nan 8.300 nan 0.000 0.534 169 K N 0.538 121.027 120.400 0.148 0.000 2.283 169 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 169 K C 1.688 178.319 176.600 0.053 0.000 1.048 169 K CA 0.711 57.044 56.287 0.077 0.000 0.948 169 K CB 0.001 32.526 32.500 0.041 0.000 0.742 169 K HN 0.368 nan 8.250 nan 0.000 0.458 170 L N 0.625 121.869 121.223 0.034 0.000 2.375 170 L HA 0.112 4.452 4.340 -0.000 0.000 0.215 170 L C 0.901 177.819 176.870 0.080 0.000 1.108 170 L CA -0.071 54.768 54.840 -0.001 0.000 0.830 170 L CB 0.017 41.947 42.059 -0.216 0.000 0.959 170 L HN 0.062 nan 8.230 nan 0.000 0.457 171 I N 1.331 121.946 120.570 0.075 0.000 2.662 171 I HA -0.103 4.067 4.170 -0.000 0.000 0.285 171 I C 0.714 176.855 176.117 0.041 0.000 1.161 171 I CA 0.225 61.557 61.300 0.052 0.000 1.415 171 I CB 0.488 38.477 38.000 -0.018 0.000 1.385 171 I HN 0.060 nan 8.210 nan 0.000 0.552 172 E N 5.155 125.386 120.200 0.052 0.000 2.515 172 E HA 0.044 4.394 4.350 -0.000 0.000 0.315 172 E C 1.048 177.652 176.600 0.007 0.000 1.523 172 E CA 0.215 56.638 56.400 0.038 0.000 1.704 172 E CB -0.498 29.230 29.700 0.047 0.000 1.395 172 E HN 0.673 nan 8.360 nan 0.000 0.490 173 N N 0.528 119.221 118.700 -0.012 0.000 2.412 173 N HA 0.180 4.920 4.740 -0.000 0.000 0.184 173 N C 0.597 176.096 175.510 -0.018 0.000 1.101 173 N CA 0.761 53.793 53.050 -0.029 0.000 0.881 173 N CB 0.238 38.690 38.487 -0.059 0.000 0.969 173 N HN 0.327 nan 8.380 nan 0.000 0.459 174 S N -1.438 114.259 115.700 -0.005 0.000 2.616 174 S HA 0.717 5.187 4.470 -0.000 0.000 0.276 174 S C -0.151 174.456 174.600 0.012 0.000 1.159 174 S CA 0.265 58.465 58.200 0.000 0.000 1.000 174 S CB 0.151 63.350 63.200 -0.003 0.000 1.117 174 S HN 1.055 nan 8.310 nan 0.000 0.464 175 S N 0.000 115.708 115.700 0.013 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.212 58.200 0.019 0.000 1.107 175 S CB 0.000 63.213 63.200 0.022 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517