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 2vf9_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQLQNLVLKD REATPNDHTF VPRDIRDNVG EVVESTGVPI GESRFTISLR DATA SEQUENCE KTSNGRYKST LKLVVPVVQS QTVNGIVTPV VVRTSYVTVD FDYDARSTTK DATA SEQUENCE ERNNFVGMIA DALKADKMLV HDTIVNLQGV Y 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 Q N 0.065 119.874 119.800 0.015 0.000 2.364 2 Q HA 0.353 4.693 4.340 -0.000 0.000 0.267 2 Q C -0.696 175.319 176.000 0.024 0.000 0.999 2 Q CA -0.424 55.390 55.803 0.019 0.000 0.886 2 Q CB 0.948 29.695 28.738 0.015 0.000 1.243 2 Q HN 0.568 nan 8.270 nan 0.000 0.415 3 L N 4.084 125.326 121.223 0.032 0.000 2.562 3 L HA -0.076 4.264 4.340 -0.000 0.000 0.271 3 L C -0.141 176.749 176.870 0.034 0.000 1.167 3 L CA 1.159 56.023 54.840 0.041 0.000 0.917 3 L CB -0.134 41.954 42.059 0.048 0.000 1.187 3 L HN 0.620 nan 8.230 nan 0.000 0.482 4 Q N 2.946 122.764 119.800 0.031 0.000 3.093 4 Q HA 0.475 4.815 4.340 -0.000 0.000 0.330 4 Q C -0.769 175.247 176.000 0.027 0.000 0.947 4 Q CA -1.093 54.724 55.803 0.024 0.000 0.801 4 Q CB 0.939 29.685 28.738 0.012 0.000 1.470 4 Q HN 0.594 nan 8.270 nan 0.000 0.498 5 N N -0.410 118.303 118.700 0.023 0.000 2.399 5 N HA 0.413 5.153 4.740 -0.000 0.000 0.250 5 N C -1.300 174.210 175.510 0.000 0.000 1.272 5 N CA -0.227 52.843 53.050 0.033 0.000 0.928 5 N CB 0.523 39.029 38.487 0.032 0.000 1.158 5 N HN 0.327 nan 8.380 nan 0.000 0.463 6 L N 1.494 122.721 121.223 0.008 0.000 2.516 6 L HA 0.374 4.714 4.340 -0.000 0.000 0.267 6 L C -1.544 175.315 176.870 -0.018 0.000 0.957 6 L CA -0.525 54.256 54.840 -0.099 0.000 0.860 6 L CB 1.623 43.493 42.059 -0.314 0.000 1.265 6 L HN 0.158 nan 8.230 nan 0.000 0.403 7 V N 6.139 126.037 119.914 -0.026 0.000 2.398 7 V HA 0.551 4.671 4.120 -0.000 0.000 0.286 7 V C -0.061 176.041 176.094 0.015 0.000 1.026 7 V CA -0.458 61.875 62.300 0.055 0.000 0.868 7 V CB 1.477 33.325 31.823 0.041 0.000 0.982 7 V HN 0.632 nan 8.190 nan 0.000 0.443 8 L N 4.687 125.976 121.223 0.110 0.000 2.342 8 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 8 L C 0.024 177.005 176.870 0.185 0.000 1.008 8 L CA -0.831 54.056 54.840 0.078 0.000 0.818 8 L CB 1.998 44.064 42.059 0.012 0.000 1.296 8 L HN 0.493 nan 8.230 nan 0.000 0.427 9 K N 0.937 121.413 120.400 0.126 0.000 2.095 9 K HA 0.357 4.677 4.320 -0.000 0.000 0.252 9 K C -0.887 175.820 176.600 0.179 0.000 0.977 9 K CA -0.912 55.458 56.287 0.137 0.000 0.900 9 K CB 1.582 34.122 32.500 0.066 0.000 1.060 9 K HN 0.476 nan 8.250 nan 0.000 0.449 10 D N 0.754 121.258 120.400 0.174 0.000 2.425 10 D HA 0.196 4.836 4.640 -0.000 0.000 0.274 10 D C 0.426 176.785 176.300 0.098 0.000 1.242 10 D CA -0.039 54.060 54.000 0.166 0.000 1.060 10 D CB 0.741 41.630 40.800 0.149 0.000 1.112 10 D HN 0.329 nan 8.370 nan 0.000 0.561 11 R N -0.249 120.303 120.500 0.086 0.000 2.592 11 R HA 0.104 4.444 4.340 -0.000 0.000 0.439 11 R C -0.401 175.935 176.300 0.060 0.000 0.995 11 R CA -0.291 55.849 56.100 0.068 0.000 1.141 11 R CB 0.773 31.117 30.300 0.073 0.000 1.495 11 R HN 0.260 nan 8.270 nan 0.000 0.579 12 E N 0.505 120.741 120.200 0.061 0.000 2.392 12 E HA 0.204 4.554 4.350 -0.000 0.000 0.256 12 E C 1.088 177.709 176.600 0.034 0.000 1.145 12 E CA 0.586 57.015 56.400 0.049 0.000 0.929 12 E CB 0.829 30.559 29.700 0.050 0.000 0.998 12 E HN 0.178 nan 8.360 nan 0.000 0.442 13 A N 2.312 125.149 122.820 0.027 0.000 1.893 13 A HA -0.215 4.105 4.320 -0.000 0.000 0.222 13 A C 1.043 178.636 177.584 0.015 0.000 1.309 13 A CA 2.425 54.473 52.037 0.019 0.000 0.681 13 A CB -0.832 18.177 19.000 0.015 0.000 0.842 13 A HN 0.545 nan 8.150 nan 0.000 0.468 14 T N 1.368 115.929 114.554 0.011 0.000 3.053 14 T HA 0.485 4.835 4.350 -0.000 0.000 0.363 14 T C -2.735 171.967 174.700 0.003 0.000 1.239 14 T CA -1.011 61.092 62.100 0.005 0.000 1.071 14 T CB 1.039 69.907 68.868 -0.001 0.000 1.089 14 T HN 0.124 nan 8.240 nan 0.000 0.527 15 P HA -0.094 nan 4.420 nan 0.000 0.255 15 P C -0.116 177.175 177.300 -0.014 0.000 1.132 15 P CA 0.409 63.518 63.100 0.014 0.000 0.766 15 P CB 0.251 31.963 31.700 0.020 0.000 0.715 16 N N 2.689 121.367 118.700 -0.037 0.000 2.498 16 N HA 0.161 4.901 4.740 -0.000 0.000 0.287 16 N C -0.326 175.063 175.510 -0.201 0.000 1.097 16 N CA -0.241 52.727 53.050 -0.136 0.000 0.973 16 N CB 0.837 39.197 38.487 -0.211 0.000 1.153 16 N HN 0.326 nan 8.380 nan 0.000 0.472 17 D N 0.843 121.127 120.400 -0.193 0.000 2.277 17 D HA 0.133 4.773 4.640 -0.000 0.000 0.249 17 D C -0.204 175.956 176.300 -0.232 0.000 1.134 17 D CA 0.198 54.120 54.000 -0.130 0.000 0.863 17 D CB 0.918 41.684 40.800 -0.056 0.000 1.143 17 D HN 0.304 nan 8.370 nan 0.000 0.458 18 H N 1.497 120.613 119.070 0.076 0.000 2.623 18 H HA 0.206 4.762 4.556 -0.000 0.000 0.299 18 H C -0.132 175.286 175.328 0.150 0.000 1.052 18 H CA -0.208 55.891 56.048 0.085 0.000 1.231 18 H CB 0.787 30.663 29.762 0.190 0.000 1.389 18 H HN 0.108 nan 8.280 nan 0.000 0.469 19 T N 5.481 120.101 114.554 0.110 0.000 2.727 19 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 19 T C 0.170 174.917 174.700 0.078 0.000 0.942 19 T CA -0.389 61.784 62.100 0.121 0.000 0.997 19 T CB -0.260 68.631 68.868 0.037 0.000 0.917 19 T HN 0.182 nan 8.240 nan 0.000 0.487 20 F N 3.091 123.042 119.950 0.001 0.000 2.408 20 F HA 0.537 5.064 4.527 -0.000 0.000 0.344 20 F C 0.604 176.403 175.800 -0.001 0.000 1.112 20 F CA -1.109 56.893 58.000 0.002 0.000 1.096 20 F CB 1.068 40.057 39.000 -0.018 0.000 1.129 20 F HN 0.343 nan 8.300 nan 0.000 0.486 21 V N 1.121 121.125 119.914 0.150 0.000 2.919 21 V HA 0.730 4.849 4.120 -0.000 0.000 0.316 21 V C -2.860 173.297 176.094 0.106 0.000 1.077 21 V CA -3.262 59.097 62.300 0.098 0.000 0.977 21 V CB 1.747 33.599 31.823 0.049 0.000 1.039 21 V HN 0.443 nan 8.190 nan 0.000 0.441 22 P HA 0.304 nan 4.420 nan 0.000 0.267 22 P C -0.305 177.034 177.300 0.066 0.000 1.200 22 P CA 0.123 63.269 63.100 0.076 0.000 0.772 22 P CB 0.841 32.575 31.700 0.056 0.000 0.855 23 R N 1.928 122.469 120.500 0.069 0.000 2.493 23 R HA 0.310 4.650 4.340 -0.000 0.000 0.177 23 R C -0.390 175.937 176.300 0.045 0.000 0.861 23 R CA 0.903 57.036 56.100 0.054 0.000 1.083 23 R CB 0.401 30.738 30.300 0.062 0.000 1.328 23 R HN 0.436 nan 8.270 nan 0.000 0.615 24 D N -1.037 119.393 120.400 0.050 0.000 2.926 24 D HA 0.189 4.829 4.640 -0.000 0.000 0.282 24 D C -1.512 174.814 176.300 0.044 0.000 1.201 24 D CA -0.188 53.836 54.000 0.040 0.000 0.735 24 D CB 0.978 41.797 40.800 0.033 0.000 1.257 24 D HN 0.153 nan 8.370 nan 0.000 0.428 25 I N -0.847 119.744 120.570 0.036 0.000 2.497 25 I HA 0.628 4.798 4.170 -0.000 0.000 0.284 25 I C -1.088 175.046 176.117 0.028 0.000 1.060 25 I CA -0.723 60.598 61.300 0.035 0.000 1.071 25 I CB 1.649 39.671 38.000 0.037 0.000 1.216 25 I HN 0.111 nan 8.210 nan 0.000 0.442 26 R N 5.203 125.718 120.500 0.025 0.000 2.393 26 R HA 0.388 4.727 4.340 -0.000 0.000 0.315 26 R C -0.789 175.522 176.300 0.018 0.000 0.952 26 R CA -0.698 55.414 56.100 0.020 0.000 0.842 26 R CB 1.180 31.491 30.300 0.019 0.000 1.163 26 R HN 0.699 nan 8.270 nan 0.000 0.450 27 D N 2.302 122.712 120.400 0.017 0.000 2.870 27 D HA -0.186 4.454 4.640 -0.000 0.000 0.228 27 D C -0.927 175.384 176.300 0.018 0.000 1.147 27 D CA 1.047 55.056 54.000 0.015 0.000 0.757 27 D CB -0.960 39.847 40.800 0.013 0.000 1.091 27 D HN 0.933 nan 8.370 nan 0.000 0.429 28 N N -1.672 117.041 118.700 0.022 0.000 2.756 28 N HA -0.185 4.555 4.740 -0.000 0.000 0.248 28 N C -1.078 174.449 175.510 0.029 0.000 1.062 28 N CA 0.867 53.933 53.050 0.027 0.000 0.696 28 N CB -0.628 37.876 38.487 0.028 0.000 0.946 28 N HN 0.184 nan 8.380 nan 0.000 0.548 29 V N 0.038 119.968 119.914 0.027 0.000 2.439 29 V HA 0.567 4.686 4.120 -0.000 0.000 0.277 29 V C 1.033 177.146 176.094 0.031 0.000 1.008 29 V CA -0.632 61.682 62.300 0.023 0.000 0.846 29 V CB 1.503 33.334 31.823 0.013 0.000 1.031 29 V HN 0.367 nan 8.190 nan 0.000 0.441 30 G N 2.769 111.596 108.800 0.044 0.000 2.398 30 G HA2 0.424 4.384 3.960 -0.000 0.000 0.246 30 G HA3 0.424 4.384 3.960 -0.000 0.000 0.246 30 G C -0.392 174.554 174.900 0.077 0.000 1.289 30 G CA 0.069 45.207 45.100 0.064 0.000 0.869 30 G HN 0.727 nan 8.290 nan 0.000 0.543 31 E N 0.340 120.593 120.200 0.088 0.000 2.248 31 E HA 0.542 4.892 4.350 -0.000 0.000 0.267 31 E C -1.553 175.137 176.600 0.150 0.000 0.877 31 E CA -0.840 55.627 56.400 0.112 0.000 0.759 31 E CB 2.521 32.268 29.700 0.078 0.000 1.182 31 E HN 0.387 nan 8.360 nan 0.000 0.418 32 V N 5.122 125.171 119.914 0.225 0.000 2.686 32 V HA 0.667 4.787 4.120 -0.000 0.000 0.306 32 V C -1.212 175.116 176.094 0.389 0.000 1.065 32 V CA -0.400 62.050 62.300 0.250 0.000 0.894 32 V CB 1.736 33.694 31.823 0.225 0.000 1.004 32 V HN 0.565 nan 8.190 nan 0.000 0.424 33 V N 3.096 123.181 119.914 0.285 0.000 2.914 33 V HA 0.753 4.873 4.120 -0.000 0.000 0.314 33 V C -0.651 175.378 176.094 -0.107 0.000 1.084 33 V CA -0.646 61.773 62.300 0.198 0.000 0.963 33 V CB 1.960 33.829 31.823 0.077 0.000 1.025 33 V HN 1.065 nan 8.190 nan 0.000 0.432 34 E N 2.407 122.278 120.200 -0.549 0.000 2.113 34 E HA 0.696 5.046 4.350 -0.000 0.000 0.273 34 E C -0.578 175.833 176.600 -0.315 0.000 0.924 34 E CA -0.116 55.897 56.400 -0.645 0.000 0.764 34 E CB 1.413 30.399 29.700 -1.190 0.000 1.104 34 E HN 1.266 nan 8.360 nan 0.000 0.406 35 S N 2.423 118.017 115.700 -0.177 0.000 2.588 35 S HA 0.348 4.818 4.470 -0.000 0.000 0.269 35 S C -0.338 174.220 174.600 -0.070 0.000 1.157 35 S CA -0.771 57.365 58.200 -0.106 0.000 0.824 35 S CB 1.676 64.833 63.200 -0.072 0.000 1.126 35 S HN 0.420 nan 8.310 nan 0.000 0.464 36 T N -0.183 114.340 114.554 -0.051 0.000 2.814 36 T HA 0.509 4.859 4.350 -0.000 0.000 0.284 36 T C 1.876 176.559 174.700 -0.027 0.000 0.998 36 T CA 0.383 62.462 62.100 -0.035 0.000 0.935 36 T CB 0.022 68.874 68.868 -0.028 0.000 1.167 36 T HN 1.240 nan 8.240 nan 0.000 0.545 37 G N 0.225 109.013 108.800 -0.020 0.000 2.507 37 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.221 37 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.221 37 G C 0.509 175.402 174.900 -0.013 0.000 1.119 37 G CA 0.958 46.050 45.100 -0.014 0.000 0.751 37 G HN 0.661 nan 8.290 nan 0.000 0.574 38 V N 1.380 121.286 119.914 -0.014 0.000 2.530 38 V HA 0.208 4.328 4.120 -0.000 0.000 0.282 38 V C -1.698 174.388 176.094 -0.013 0.000 1.048 38 V CA -1.170 61.123 62.300 -0.011 0.000 0.997 38 V CB 1.682 33.499 31.823 -0.010 0.000 0.987 38 V HN 0.021 nan 8.190 nan 0.000 0.477 39 P HA 0.328 nan 4.420 nan 0.000 0.246 39 P C -0.453 176.843 177.300 -0.006 0.000 1.686 39 P CA 0.536 63.632 63.100 -0.006 0.000 0.867 39 P CB -0.232 31.467 31.700 -0.001 0.000 1.733 40 I N -0.639 119.925 120.570 -0.010 0.000 2.499 40 I HA 0.378 4.548 4.170 -0.000 0.000 0.288 40 I C 0.844 176.953 176.117 -0.014 0.000 1.048 40 I CA -0.862 60.433 61.300 -0.008 0.000 1.062 40 I CB 2.053 40.050 38.000 -0.004 0.000 1.238 40 I HN 0.085 nan 8.210 nan 0.000 0.426 41 G N 3.968 112.760 108.800 -0.013 0.000 2.225 41 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.267 41 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.267 41 G C 0.010 174.890 174.900 -0.034 0.000 1.024 41 G CA 0.114 45.202 45.100 -0.020 0.000 0.784 41 G HN 0.773 nan 8.290 nan 0.000 0.507 42 E N 0.371 120.549 120.200 -0.036 0.000 2.354 42 E HA 0.536 4.886 4.350 -0.000 0.000 0.269 42 E C 0.078 176.646 176.600 -0.053 0.000 1.036 42 E CA -0.429 55.937 56.400 -0.056 0.000 0.876 42 E CB 1.031 30.702 29.700 -0.048 0.000 1.009 42 E HN 0.120 nan 8.360 nan 0.000 0.416 43 S N 2.426 118.073 115.700 -0.088 0.000 2.505 43 S HA 0.170 4.640 4.470 -0.000 0.000 0.276 43 S C -0.058 174.623 174.600 0.135 0.000 1.274 43 S CA -0.516 57.675 58.200 -0.014 0.000 1.053 43 S CB 0.381 63.550 63.200 -0.052 0.000 0.919 43 S HN 0.342 nan 8.310 nan 0.000 0.490 44 R N 1.499 122.119 120.500 0.200 0.000 2.637 44 R HA 0.583 4.923 4.340 -0.000 0.000 0.291 44 R C -1.303 175.180 176.300 0.305 0.000 0.963 44 R CA -0.642 55.618 56.100 0.267 0.000 0.901 44 R CB 1.498 31.857 30.300 0.099 0.000 1.160 44 R HN 0.581 nan 8.270 nan 0.000 0.457 45 F N 1.671 121.697 119.950 0.127 0.000 2.536 45 F HA 0.359 4.886 4.527 -0.000 0.000 0.322 45 F C -0.641 175.146 175.800 -0.021 0.000 1.144 45 F CA -0.348 57.618 58.000 -0.056 0.000 0.924 45 F CB 1.886 40.677 39.000 -0.349 0.000 1.181 45 F HN 0.543 nan 8.300 nan 0.000 0.438 46 T N 5.561 119.853 114.554 -0.437 0.000 2.885 46 T HA 0.758 5.108 4.350 -0.000 0.000 0.285 46 T C -1.173 173.300 174.700 -0.378 0.000 1.019 46 T CA -0.676 61.289 62.100 -0.226 0.000 1.010 46 T CB 1.685 70.472 68.868 -0.135 0.000 1.022 46 T HN 0.802 nan 8.240 nan 0.000 0.466 47 I N 2.067 122.583 120.570 -0.089 0.000 2.722 47 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 47 I C -1.047 175.083 176.117 0.023 0.000 1.161 47 I CA -0.357 60.930 61.300 -0.022 0.000 1.032 47 I CB 2.052 40.145 38.000 0.156 0.000 1.244 47 I HN 1.141 nan 8.210 nan 0.000 0.421 48 S N 6.816 122.535 115.700 0.031 0.000 2.596 48 S HA 0.821 5.291 4.470 -0.000 0.000 0.270 48 S C -1.828 172.815 174.600 0.071 0.000 1.155 48 S CA -0.762 57.465 58.200 0.045 0.000 0.827 48 S CB 2.107 65.324 63.200 0.027 0.000 1.130 48 S HN 0.781 nan 8.310 nan 0.000 0.467 49 L N 1.212 122.482 121.223 0.077 0.000 2.482 49 L HA 0.837 5.177 4.340 -0.000 0.000 0.263 49 L C -1.170 175.757 176.870 0.093 0.000 0.957 49 L CA -0.353 54.552 54.840 0.108 0.000 0.836 49 L CB 1.966 44.102 42.059 0.127 0.000 1.324 49 L HN 1.100 nan 8.230 nan 0.000 0.406 50 R N 2.725 123.281 120.500 0.093 0.000 2.698 50 R HA 0.618 4.958 4.340 -0.000 0.000 0.275 50 R C -1.451 174.844 176.300 -0.008 0.000 1.001 50 R CA -1.054 55.071 56.100 0.042 0.000 0.896 50 R CB 1.947 32.258 30.300 0.020 0.000 1.218 50 R HN 0.545 nan 8.270 nan 0.000 0.462 51 K N 1.563 121.905 120.400 -0.098 0.000 2.183 51 K HA 0.280 4.600 4.320 -0.000 0.000 0.274 51 K C -0.867 175.623 176.600 -0.183 0.000 1.009 51 K CA -0.415 55.694 56.287 -0.296 0.000 0.888 51 K CB 1.730 34.000 32.500 -0.383 0.000 1.078 51 K HN 0.642 nan 8.250 nan 0.000 0.459 52 T N 1.770 116.214 114.554 -0.183 0.000 2.909 52 T HA 0.021 4.371 4.350 -0.000 0.000 0.286 52 T C 1.449 176.091 174.700 -0.096 0.000 1.002 52 T CA -0.472 61.567 62.100 -0.102 0.000 1.074 52 T CB 1.499 70.327 68.868 -0.066 0.000 0.984 52 T HN 0.777 nan 8.240 nan 0.000 0.495 53 S N 2.773 118.437 115.700 -0.061 0.000 2.374 53 S HA -0.256 4.214 4.470 -0.000 0.000 0.227 53 S C 1.674 176.248 174.600 -0.044 0.000 1.037 53 S CA 1.718 59.890 58.200 -0.047 0.000 1.024 53 S CB -0.761 62.420 63.200 -0.031 0.000 0.861 53 S HN 0.863 nan 8.310 nan 0.000 0.456 54 N N 1.840 120.517 118.700 -0.039 0.000 2.571 54 N HA 0.237 4.977 4.740 -0.000 0.000 0.189 54 N C 1.088 176.578 175.510 -0.033 0.000 1.154 54 N CA 0.683 53.716 53.050 -0.028 0.000 0.907 54 N CB -0.839 37.636 38.487 -0.019 0.000 0.977 54 N HN 0.738 nan 8.380 nan 0.000 0.449 55 G N -0.620 108.142 108.800 -0.063 0.000 2.203 55 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.231 55 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.231 55 G C -0.403 174.450 174.900 -0.078 0.000 1.058 55 G CA -0.312 44.742 45.100 -0.077 0.000 0.781 55 G HN 0.464 nan 8.290 nan 0.000 0.496 56 R N -1.251 119.183 120.500 -0.110 0.000 2.803 56 R HA 0.635 4.975 4.340 -0.000 0.000 0.276 56 R C -0.875 175.344 176.300 -0.136 0.000 0.978 56 R CA -0.850 55.231 56.100 -0.032 0.000 0.939 56 R CB 1.246 31.560 30.300 0.024 0.000 1.179 56 R HN 0.158 nan 8.270 nan 0.000 0.472 57 Y N 0.974 121.335 120.300 0.101 0.000 2.330 57 Y HA 0.320 4.870 4.550 -0.000 0.000 0.336 57 Y C 0.117 176.105 175.900 0.147 0.000 1.036 57 Y CA -0.228 57.945 58.100 0.122 0.000 1.125 57 Y CB 1.511 40.059 38.460 0.148 0.000 1.194 57 Y HN 0.295 nan 8.280 nan 0.000 0.469 58 K N 2.381 122.914 120.400 0.222 0.000 2.601 58 K HA 0.564 4.884 4.320 -0.000 0.000 0.249 58 K C -1.225 175.476 176.600 0.169 0.000 0.966 58 K CA -0.473 55.914 56.287 0.167 0.000 0.827 58 K CB 1.025 33.573 32.500 0.080 0.000 1.178 58 K HN 0.670 nan 8.250 nan 0.000 0.437 59 S N 1.796 117.621 115.700 0.209 0.000 2.621 59 S HA 0.680 5.150 4.470 -0.000 0.000 0.302 59 S C -0.720 173.987 174.600 0.177 0.000 1.093 59 S CA -0.518 57.793 58.200 0.184 0.000 1.017 59 S CB 1.886 65.205 63.200 0.198 0.000 1.077 59 S HN 0.457 nan 8.310 nan 0.000 0.517 60 T N 2.190 116.814 114.554 0.115 0.000 2.921 60 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 60 T C -0.847 173.854 174.700 0.001 0.000 1.013 60 T CA -0.594 61.545 62.100 0.065 0.000 0.990 60 T CB 0.820 69.696 68.868 0.013 0.000 1.023 60 T HN 0.619 nan 8.240 nan 0.000 0.447 61 L N 2.588 123.796 121.223 -0.026 0.000 2.334 61 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 61 L C -0.107 176.594 176.870 -0.282 0.000 1.014 61 L CA -0.933 53.782 54.840 -0.209 0.000 0.815 61 L CB 1.961 43.985 42.059 -0.059 0.000 1.268 61 L HN 0.413 nan 8.230 nan 0.000 0.428 62 K N 2.744 122.833 120.400 -0.518 0.000 2.565 62 K HA 0.541 4.861 4.320 -0.000 0.000 0.249 62 K C -1.846 174.498 176.600 -0.427 0.000 0.958 62 K CA -0.615 55.469 56.287 -0.338 0.000 0.806 62 K CB 2.328 34.701 32.500 -0.212 0.000 1.194 62 K HN 0.306 nan 8.250 nan 0.000 0.434 63 L N 4.379 125.481 121.223 -0.203 0.000 2.341 63 L HA 0.609 4.949 4.340 -0.000 0.000 0.278 63 L C -1.622 175.208 176.870 -0.068 0.000 1.005 63 L CA -0.581 54.224 54.840 -0.060 0.000 0.818 63 L CB 1.956 44.064 42.059 0.082 0.000 1.259 63 L HN 0.343 nan 8.230 nan 0.000 0.418 64 V N 5.655 125.530 119.914 -0.066 0.000 2.443 64 V HA 0.529 4.649 4.120 -0.000 0.000 0.293 64 V C -0.753 175.267 176.094 -0.123 0.000 1.021 64 V CA -0.628 61.537 62.300 -0.225 0.000 0.848 64 V CB 1.833 33.447 31.823 -0.347 0.000 0.998 64 V HN 0.493 nan 8.190 nan 0.000 0.424 65 V N 7.357 127.189 119.914 -0.137 0.000 2.305 65 V HA 0.400 4.519 4.120 -0.000 0.000 0.275 65 V C -2.217 173.831 176.094 -0.077 0.000 1.020 65 V CA -1.452 60.806 62.300 -0.070 0.000 0.811 65 V CB 1.869 33.670 31.823 -0.036 0.000 1.031 65 V HN 0.707 nan 8.190 nan 0.000 0.439 66 P HA 0.335 nan 4.420 nan 0.000 0.282 66 P C -0.734 176.553 177.300 -0.021 0.000 1.249 66 P CA -0.238 62.837 63.100 -0.041 0.000 0.806 66 P CB 2.143 33.817 31.700 -0.042 0.000 0.984 67 V N 3.501 123.414 119.914 -0.001 0.000 2.370 67 V HA 0.274 4.394 4.120 -0.000 0.000 0.279 67 V C 0.647 176.744 176.094 0.004 0.000 1.029 67 V CA -0.629 61.672 62.300 0.003 0.000 0.870 67 V CB 1.282 33.112 31.823 0.012 0.000 0.984 67 V HN 0.431 nan 8.190 nan 0.000 0.451 68 V N 2.974 122.888 119.914 0.001 0.000 2.555 68 V HA 0.760 4.880 4.120 -0.000 0.000 0.302 68 V C -0.589 175.507 176.094 0.003 0.000 1.038 68 V CA -0.514 61.787 62.300 0.001 0.000 0.887 68 V CB 1.529 33.350 31.823 -0.004 0.000 0.991 68 V HN 0.907 nan 8.190 nan 0.000 0.434 69 Q N 2.142 121.945 119.800 0.004 0.000 2.484 69 Q HA 0.609 4.949 4.340 -0.000 0.000 0.285 69 Q C -0.730 175.273 176.000 0.004 0.000 1.097 69 Q CA -0.836 54.970 55.803 0.005 0.000 0.802 69 Q CB 2.475 31.217 28.738 0.007 0.000 1.444 69 Q HN 0.958 nan 8.270 nan 0.000 0.429 70 S N 0.525 116.227 115.700 0.003 0.000 2.465 70 S HA 0.155 4.625 4.470 -0.000 0.000 0.279 70 S C -0.396 174.205 174.600 0.003 0.000 1.201 70 S CA -0.698 57.503 58.200 0.002 0.000 1.053 70 S CB 0.867 64.067 63.200 0.002 0.000 0.953 70 S HN 0.571 nan 8.310 nan 0.000 0.488 71 Q N 3.096 122.897 119.800 0.003 0.000 2.430 71 Q HA 0.218 4.558 4.340 -0.000 0.000 0.245 71 Q C -0.993 175.008 176.000 0.003 0.000 1.021 71 Q CA -0.389 55.416 55.803 0.003 0.000 0.867 71 Q CB 0.484 29.225 28.738 0.004 0.000 1.210 71 Q HN 0.728 nan 8.270 nan 0.000 0.487 72 T N 2.958 117.513 114.554 0.002 0.000 2.737 72 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 72 T C -0.364 174.337 174.700 0.002 0.000 0.922 72 T CA -0.354 61.747 62.100 0.002 0.000 1.079 72 T CB 0.850 69.719 68.868 0.002 0.000 0.892 72 T HN 0.337 nan 8.240 nan 0.000 0.514 73 V N 5.227 125.142 119.914 0.002 0.000 2.357 73 V HA 0.324 4.444 4.120 -0.000 0.000 0.281 73 V C 0.038 176.133 176.094 0.002 0.000 1.015 73 V CA -1.126 61.175 62.300 0.002 0.000 0.827 73 V CB 0.771 32.596 31.823 0.002 0.000 1.018 73 V HN 0.982 nan 8.190 nan 0.000 0.432 74 N N 4.068 122.768 118.700 0.001 0.000 2.738 74 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 74 N C 1.261 176.771 175.510 0.001 0.000 1.047 74 N CA 1.378 54.428 53.050 0.001 0.000 0.707 74 N CB -1.024 37.464 38.487 0.001 0.000 0.937 74 N HN 1.492 nan 8.380 nan 0.000 0.545 75 G N -1.025 107.776 108.800 0.001 0.000 2.220 75 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.269 75 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.269 75 G C 0.160 175.060 174.900 0.001 0.000 0.977 75 G CA 0.452 45.552 45.100 0.001 0.000 0.634 75 G HN 0.448 nan 8.290 nan 0.000 0.539 76 I N 2.375 122.946 120.570 0.001 0.000 2.260 76 I HA 0.261 4.431 4.170 -0.000 0.000 0.297 76 I C 0.943 177.061 176.117 0.001 0.000 1.143 76 I CA -0.743 60.557 61.300 0.001 0.000 1.271 76 I CB 0.389 38.390 38.000 0.001 0.000 1.461 76 I HN -0.084 nan 8.210 nan 0.000 0.530 77 V N 6.696 126.611 119.914 0.001 0.000 2.446 77 V HA 0.176 4.296 4.120 -0.000 0.000 0.276 77 V C 0.685 176.779 176.094 0.000 0.000 1.030 77 V CA 0.300 62.600 62.300 0.001 0.000 1.033 77 V CB 0.640 32.464 31.823 0.000 0.000 0.993 77 V HN 0.711 nan 8.190 nan 0.000 0.477 78 T N 8.052 122.606 114.554 0.001 0.000 2.886 78 T HA 0.454 4.804 4.350 -0.000 0.000 0.292 78 T C -2.717 171.984 174.700 0.001 0.000 1.012 78 T CA -1.008 61.092 62.100 0.001 0.000 0.982 78 T CB 2.337 71.206 68.868 0.001 0.000 1.018 78 T HN 0.483 nan 8.240 nan 0.000 0.451 79 P HA 0.508 nan 4.420 nan 0.000 0.279 79 P C -1.006 176.294 177.300 0.001 0.000 1.239 79 P CA -0.427 62.673 63.100 -0.000 0.000 0.789 79 P CB 1.522 33.220 31.700 -0.003 0.000 0.933 80 V N 3.439 123.354 119.914 0.002 0.000 3.114 80 V HA 0.297 4.417 4.120 -0.000 0.000 0.308 80 V C -0.876 175.222 176.094 0.006 0.000 1.168 80 V CA -1.034 61.269 62.300 0.004 0.000 1.015 80 V CB 2.726 34.552 31.823 0.006 0.000 1.050 80 V HN 0.232 nan 8.190 nan 0.000 0.433 81 V N 5.835 125.754 119.914 0.009 0.000 2.427 81 V HA 0.218 4.338 4.120 -0.000 0.000 0.268 81 V C 0.981 177.085 176.094 0.018 0.000 1.046 81 V CA 0.109 62.416 62.300 0.012 0.000 0.970 81 V CB 0.847 32.680 31.823 0.017 0.000 1.001 81 V HN 0.727 nan 8.190 nan 0.000 0.476 82 V N 4.639 124.563 119.914 0.018 0.000 2.878 82 V HA 0.169 4.289 4.120 -0.000 0.000 0.250 82 V C 0.803 176.913 176.094 0.027 0.000 1.075 82 V CA 0.998 63.310 62.300 0.019 0.000 1.096 82 V CB -0.829 31.004 31.823 0.016 0.000 0.724 82 V HN 1.059 nan 8.190 nan 0.000 0.467 83 R N -1.312 119.210 120.500 0.035 0.000 2.765 83 R HA 0.513 4.853 4.340 -0.000 0.000 0.277 83 R C -1.592 174.751 176.300 0.072 0.000 1.028 83 R CA -0.546 55.587 56.100 0.055 0.000 0.860 83 R CB 1.030 31.358 30.300 0.045 0.000 1.270 83 R HN 0.034 nan 8.270 nan 0.000 0.484 84 T N 0.252 114.887 114.554 0.134 0.000 2.906 84 T HA 0.557 4.907 4.350 -0.000 0.000 0.295 84 T C -0.750 174.100 174.700 0.251 0.000 1.061 84 T CA -0.874 61.319 62.100 0.155 0.000 1.000 84 T CB 1.937 70.912 68.868 0.180 0.000 1.103 84 T HN 0.506 nan 8.240 nan 0.000 0.486 85 S N 1.125 116.901 115.700 0.128 0.000 2.519 85 S HA 0.678 5.148 4.470 -0.000 0.000 0.309 85 S C -1.487 173.204 174.600 0.153 0.000 1.100 85 S CA -0.736 57.580 58.200 0.194 0.000 1.059 85 S CB 0.424 63.669 63.200 0.075 0.000 1.008 85 S HN 0.538 nan 8.310 nan 0.000 0.478 86 Y N 0.829 121.125 120.300 -0.008 0.000 2.468 86 Y HA 0.803 5.352 4.550 -0.000 0.000 0.342 86 Y C 0.069 175.956 175.900 -0.022 0.000 1.021 86 Y CA -1.226 56.867 58.100 -0.013 0.000 1.079 86 Y CB 1.495 39.944 38.460 -0.018 0.000 1.226 86 Y HN 0.436 nan 8.280 nan 0.000 0.460 87 V N 1.236 121.216 119.914 0.110 0.000 3.048 87 V HA 0.738 4.857 4.120 -0.000 0.000 0.303 87 V C -1.438 174.657 176.094 0.002 0.000 1.214 87 V CA -0.404 61.922 62.300 0.043 0.000 0.984 87 V CB 2.570 34.406 31.823 0.021 0.000 1.054 87 V HN 0.826 nan 8.190 nan 0.000 0.430 88 T N 5.030 119.572 114.554 -0.020 0.000 3.078 88 T HA 0.395 4.745 4.350 -0.000 0.000 0.328 88 T C -0.663 173.994 174.700 -0.072 0.000 0.987 88 T CA -0.276 61.795 62.100 -0.048 0.000 1.049 88 T CB 1.055 69.903 68.868 -0.033 0.000 1.011 88 T HN 1.094 nan 8.240 nan 0.000 0.463 89 V N 0.001 119.867 119.914 -0.080 0.000 2.607 89 V HA 0.695 4.815 4.120 -0.000 0.000 0.289 89 V C -0.543 175.467 176.094 -0.140 0.000 1.053 89 V CA -0.419 61.794 62.300 -0.145 0.000 0.996 89 V CB 1.437 33.186 31.823 -0.122 0.000 0.995 89 V HN 0.674 nan 8.190 nan 0.000 0.476 90 D N 3.841 124.091 120.400 -0.251 0.000 2.505 90 D HA 0.456 5.096 4.640 -0.000 0.000 0.250 90 D C -1.097 175.040 176.300 -0.272 0.000 1.164 90 D CA 0.065 53.969 54.000 -0.159 0.000 0.870 90 D CB 1.620 42.355 40.800 -0.109 0.000 1.160 90 D HN 0.546 nan 8.370 nan 0.000 0.549 91 F N 1.278 121.184 119.950 -0.072 0.000 2.404 91 F HA 0.252 4.779 4.527 -0.000 0.000 0.339 91 F C 0.855 176.529 175.800 -0.209 0.000 1.105 91 F CA -0.517 57.376 58.000 -0.179 0.000 1.087 91 F CB 1.512 40.391 39.000 -0.201 0.000 1.143 91 F HN 0.054 nan 8.300 nan 0.000 0.491 92 D N 3.669 123.993 120.400 -0.127 0.000 2.402 92 D HA 0.192 4.832 4.640 -0.000 0.000 0.252 92 D C -1.385 174.836 176.300 -0.132 0.000 1.294 92 D CA -0.195 53.764 54.000 -0.068 0.000 0.948 92 D CB 0.562 41.350 40.800 -0.021 0.000 1.202 92 D HN 0.349 nan 8.370 nan 0.000 0.561 93 Y N 0.653 121.062 120.300 0.181 0.000 2.519 93 Y HA 0.303 4.853 4.550 -0.000 0.000 0.324 93 Y C 0.962 176.927 175.900 0.109 0.000 1.214 93 Y CA -0.916 57.251 58.100 0.112 0.000 1.260 93 Y CB 1.143 39.664 38.460 0.102 0.000 1.311 93 Y HN 0.203 nan 8.280 nan 0.000 0.505 94 D N 0.352 120.905 120.400 0.254 0.000 2.210 94 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 94 D C 0.431 176.848 176.300 0.195 0.000 1.078 94 D CA -0.069 54.032 54.000 0.168 0.000 0.875 94 D CB 1.926 42.777 40.800 0.086 0.000 1.175 94 D HN 0.757 nan 8.370 nan 0.000 0.440 95 A N 4.273 127.232 122.820 0.230 0.000 2.272 95 A HA -0.138 4.182 4.320 -0.000 0.000 0.213 95 A C 1.484 179.138 177.584 0.117 0.000 1.183 95 A CA 0.973 53.177 52.037 0.278 0.000 0.719 95 A CB -0.192 18.986 19.000 0.297 0.000 0.771 95 A HN 0.608 nan 8.150 nan 0.000 0.484 96 R N 0.036 120.577 120.500 0.067 0.000 2.508 96 R HA 0.115 4.455 4.340 -0.000 0.000 0.300 96 R C 0.261 176.556 176.300 -0.008 0.000 0.970 96 R CA 0.492 56.605 56.100 0.022 0.000 1.102 96 R CB 0.270 30.583 30.300 0.023 0.000 1.246 96 R HN 0.508 nan 8.270 nan 0.000 0.539 97 S N 1.233 116.924 115.700 -0.016 0.000 2.572 97 S HA 0.120 4.590 4.470 -0.000 0.000 0.279 97 S C 0.609 175.154 174.600 -0.092 0.000 1.341 97 S CA -0.561 57.608 58.200 -0.051 0.000 1.043 97 S CB 1.185 64.352 63.200 -0.056 0.000 0.887 97 S HN 0.225 nan 8.310 nan 0.000 0.516 98 T N -0.596 113.907 114.554 -0.086 0.000 2.918 98 T HA 0.350 4.700 4.350 -0.000 0.000 0.283 98 T C 1.330 175.959 174.700 -0.119 0.000 1.001 98 T CA -0.511 61.535 62.100 -0.090 0.000 1.041 98 T CB 0.723 69.555 68.868 -0.059 0.000 1.028 98 T HN 0.555 nan 8.240 nan 0.000 0.511 99 T N 0.856 115.340 114.554 -0.117 0.000 2.653 99 T HA -0.146 4.204 4.350 -0.000 0.000 0.268 99 T C 1.880 176.522 174.700 -0.096 0.000 1.035 99 T CA 1.721 63.744 62.100 -0.127 0.000 1.154 99 T CB -0.380 68.427 68.868 -0.101 0.000 0.862 99 T HN 0.671 nan 8.240 nan 0.000 0.441 100 K N 0.573 120.936 120.400 -0.062 0.000 2.020 100 K HA -0.175 4.145 4.320 -0.000 0.000 0.212 100 K C 2.386 178.976 176.600 -0.017 0.000 1.050 100 K CA 1.757 58.024 56.287 -0.033 0.000 0.929 100 K CB -0.118 32.370 32.500 -0.021 0.000 0.714 100 K HN 0.511 nan 8.250 nan 0.000 0.443 101 E N 0.110 120.294 120.200 -0.027 0.000 2.033 101 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 101 E C 2.191 178.810 176.600 0.031 0.000 1.011 101 E CA 1.360 57.757 56.400 -0.006 0.000 0.815 101 E CB -0.207 29.470 29.700 -0.039 0.000 0.755 101 E HN 0.272 nan 8.360 nan 0.000 0.451 102 R N 0.649 121.112 120.500 -0.062 0.000 2.080 102 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 102 R C 2.396 178.740 176.300 0.074 0.000 1.137 102 R CA 1.390 57.438 56.100 -0.086 0.000 0.943 102 R CB -0.488 29.486 30.300 -0.544 0.000 0.846 102 R HN 0.164 nan 8.270 nan 0.000 0.431 103 N N 1.108 119.804 118.700 -0.007 0.000 2.013 103 N HA -0.182 4.558 4.740 -0.000 0.000 0.195 103 N C 1.424 176.992 175.510 0.097 0.000 1.051 103 N CA 1.552 54.614 53.050 0.021 0.000 0.851 103 N CB -0.525 37.955 38.487 -0.011 0.000 1.044 103 N HN 0.172 nan 8.380 nan 0.000 0.422 104 N N 0.199 118.960 118.700 0.102 0.000 2.091 104 N HA -0.197 4.543 4.740 -0.000 0.000 0.193 104 N C 1.661 177.310 175.510 0.233 0.000 1.021 104 N CA 0.787 53.916 53.050 0.131 0.000 0.862 104 N CB -0.699 37.853 38.487 0.110 0.000 1.018 104 N HN 0.261 nan 8.380 nan 0.000 0.429 105 F N 2.241 122.257 119.950 0.109 0.000 2.011 105 F HA -0.218 4.309 4.527 -0.000 0.000 0.296 105 F C 2.391 178.315 175.800 0.208 0.000 1.144 105 F CA 1.032 59.139 58.000 0.178 0.000 1.185 105 F CB -0.913 38.263 39.000 0.293 0.000 0.961 105 F HN -0.223 nan 8.300 nan 0.000 0.485 106 V N 0.729 120.809 119.914 0.277 0.000 2.231 106 V HA -0.355 3.765 4.120 -0.000 0.000 0.250 106 V C 2.806 178.944 176.094 0.074 0.000 1.058 106 V CA 2.200 64.586 62.300 0.144 0.000 1.022 106 V CB -1.908 29.955 31.823 0.067 0.000 0.640 106 V HN 0.593 nan 8.190 nan 0.000 0.445 107 G N -0.888 107.958 108.800 0.077 0.000 2.547 107 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.221 107 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.221 107 G C 1.549 176.472 174.900 0.038 0.000 1.140 107 G CA 1.726 46.858 45.100 0.052 0.000 0.760 107 G HN 0.477 nan 8.290 nan 0.000 0.583 108 M N -0.553 119.072 119.600 0.040 0.000 2.062 108 M HA 0.075 4.555 4.480 -0.000 0.000 0.259 108 M C 2.494 178.776 176.300 -0.029 0.000 1.076 108 M CA 1.046 56.357 55.300 0.019 0.000 1.122 108 M CB -0.463 32.168 32.600 0.052 0.000 1.312 108 M HN 0.207 nan 8.290 nan 0.000 0.412 109 I N 1.040 121.543 120.570 -0.111 0.000 2.236 109 I HA -0.300 3.870 4.170 -0.000 0.000 0.249 109 I C 2.319 178.404 176.117 -0.054 0.000 1.102 109 I CA 1.670 62.884 61.300 -0.143 0.000 1.365 109 I CB -0.642 37.187 38.000 -0.284 0.000 1.051 109 I HN 0.263 nan 8.210 nan 0.000 0.420 110 A N -0.263 122.552 122.820 -0.008 0.000 1.835 110 A HA -0.288 4.032 4.320 -0.000 0.000 0.215 110 A C 2.202 179.794 177.584 0.014 0.000 1.199 110 A CA 2.084 54.133 52.037 0.021 0.000 0.615 110 A CB -1.332 17.690 19.000 0.036 0.000 0.838 110 A HN 0.481 nan 8.150 nan 0.000 0.444 111 D N -0.243 120.165 120.400 0.014 0.000 2.170 111 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 111 D C 2.054 178.362 176.300 0.013 0.000 1.004 111 D CA 1.786 55.795 54.000 0.015 0.000 0.860 111 D CB -0.295 40.514 40.800 0.016 0.000 0.931 111 D HN 0.380 nan 8.370 nan 0.000 0.448 112 A N 0.023 122.845 122.820 0.002 0.000 1.917 112 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 112 A C 1.309 178.901 177.584 0.014 0.000 1.182 112 A CA 0.789 52.826 52.037 0.001 0.000 0.633 112 A CB -0.692 18.296 19.000 -0.020 0.000 0.819 112 A HN 0.345 nan 8.150 nan 0.000 0.448 113 L N 0.070 121.301 121.223 0.013 0.000 2.385 113 L HA 0.395 4.734 4.340 -0.000 0.000 0.285 113 L C -0.014 176.886 176.870 0.050 0.000 1.125 113 L CA 0.024 54.880 54.840 0.027 0.000 0.890 113 L CB -0.106 41.964 42.059 0.018 0.000 1.251 113 L HN 0.267 nan 8.230 nan 0.000 0.445 114 K N 1.086 121.534 120.400 0.080 0.000 2.562 114 K HA 0.517 4.836 4.320 -0.000 0.000 0.267 114 K C 0.484 177.159 176.600 0.125 0.000 0.938 114 K CA -0.112 56.225 56.287 0.084 0.000 0.840 114 K CB 1.732 34.258 32.500 0.045 0.000 1.390 114 K HN 0.237 nan 8.250 nan 0.000 0.428 115 A N 1.823 124.701 122.820 0.098 0.000 1.896 115 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 115 A C 1.270 178.761 177.584 -0.155 0.000 1.206 115 A CA 2.484 54.533 52.037 0.019 0.000 0.647 115 A CB -0.709 18.290 19.000 -0.002 0.000 0.828 115 A HN 0.915 nan 8.150 nan 0.000 0.455 116 D N -1.080 119.277 120.400 -0.072 0.000 2.305 116 D HA -0.037 4.603 4.640 -0.000 0.000 0.206 116 D C -0.056 176.217 176.300 -0.045 0.000 0.974 116 D CA 0.226 54.177 54.000 -0.081 0.000 0.871 116 D CB -0.278 40.495 40.800 -0.046 0.000 0.947 116 D HN 0.114 nan 8.370 nan 0.000 0.516 117 K N 1.447 121.845 120.400 -0.002 0.000 2.021 117 K HA 0.038 4.358 4.320 -0.000 0.000 0.238 117 K C 1.079 177.700 176.600 0.035 0.000 1.149 117 K CA -0.149 56.149 56.287 0.018 0.000 1.105 117 K CB 0.347 32.867 32.500 0.032 0.000 1.246 117 K HN 0.166 nan 8.250 nan 0.000 0.307 118 M N 2.818 122.422 119.600 0.006 0.000 3.023 118 M HA -0.311 4.169 4.480 -0.000 0.000 0.274 118 M C 1.646 177.973 176.300 0.045 0.000 1.053 118 M CA 1.788 57.097 55.300 0.016 0.000 1.063 118 M CB -0.807 31.788 32.600 -0.007 0.000 1.223 118 M HN 0.511 nan 8.290 nan 0.000 0.530 119 L N -0.381 120.852 121.223 0.016 0.000 2.054 119 L HA -0.241 4.099 4.340 -0.000 0.000 0.220 119 L C 2.167 179.055 176.870 0.030 0.000 1.081 119 L CA 2.276 57.120 54.840 0.008 0.000 0.780 119 L CB -1.208 40.844 42.059 -0.011 0.000 0.893 119 L HN 0.393 nan 8.230 nan 0.000 0.438 120 V N -0.936 119.004 119.914 0.043 0.000 2.239 120 V HA -0.273 3.847 4.120 -0.000 0.000 0.242 120 V C 2.497 178.635 176.094 0.074 0.000 1.038 120 V CA 1.737 64.064 62.300 0.044 0.000 1.002 120 V CB -0.959 30.886 31.823 0.036 0.000 0.641 120 V HN 0.659 nan 8.190 nan 0.000 0.449 121 H N 0.549 119.621 119.070 0.003 0.000 2.255 121 H HA -0.299 4.257 4.556 -0.000 0.000 0.290 121 H C 2.296 177.633 175.328 0.014 0.000 1.087 121 H CA 2.517 58.571 56.048 0.009 0.000 1.213 121 H CB -0.617 29.151 29.762 0.010 0.000 1.349 121 H HN 0.469 nan 8.280 nan 0.000 0.487 122 D N -0.926 119.624 120.400 0.250 0.000 2.292 122 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 122 D C 1.303 177.640 176.300 0.062 0.000 0.994 122 D CA 1.685 55.786 54.000 0.168 0.000 0.897 122 D CB 0.175 41.059 40.800 0.139 0.000 0.907 122 D HN 0.464 nan 8.370 nan 0.000 0.467 123 T N 0.038 114.609 114.554 0.029 0.000 3.044 123 T HA 0.055 4.405 4.350 -0.000 0.000 0.237 123 T C 1.960 176.639 174.700 -0.034 0.000 1.001 123 T CA 0.424 62.528 62.100 0.007 0.000 1.160 123 T CB 0.142 69.019 68.868 0.016 0.000 0.889 123 T HN 0.317 nan 8.240 nan 0.000 0.442 124 I N -0.101 120.434 120.570 -0.058 0.000 3.176 124 I HA 0.113 4.283 4.170 -0.000 0.000 0.275 124 I C 1.505 177.543 176.117 -0.131 0.000 1.298 124 I CA 0.646 61.900 61.300 -0.076 0.000 1.445 124 I CB -0.147 37.814 38.000 -0.065 0.000 1.075 124 I HN 0.012 nan 8.210 nan 0.000 0.482 125 V N 0.811 120.595 119.914 -0.217 0.000 3.058 125 V HA 0.133 4.253 4.120 -0.000 0.000 0.233 125 V C 1.560 177.566 176.094 -0.147 0.000 1.255 125 V CA 0.560 62.693 62.300 -0.278 0.000 1.267 125 V CB -0.174 31.222 31.823 -0.712 0.000 1.049 125 V HN 0.336 nan 8.190 nan 0.000 0.486 126 N N 0.613 119.255 118.700 -0.097 0.000 2.336 126 N HA 0.221 4.961 4.740 -0.000 0.000 0.189 126 N C 0.640 176.148 175.510 -0.003 0.000 1.113 126 N CA 0.119 53.161 53.050 -0.012 0.000 0.858 126 N CB 0.445 38.960 38.487 0.047 0.000 0.970 126 N HN 0.343 nan 8.380 nan 0.000 0.471 127 L N 0.354 121.567 121.223 -0.016 0.000 3.678 127 L HA -0.289 4.051 4.340 -0.000 0.000 0.425 127 L C -0.485 176.391 176.870 0.010 0.000 1.240 127 L CA 0.710 55.547 54.840 -0.006 0.000 0.876 127 L CB -1.954 40.100 42.059 -0.008 0.000 1.766 127 L HN 0.213 nan 8.230 nan 0.000 0.917 128 Q N -0.330 119.487 119.800 0.028 0.000 2.309 128 Q HA 0.627 4.967 4.340 -0.000 0.000 0.264 128 Q C 0.810 176.851 176.000 0.068 0.000 1.008 128 Q CA 0.002 55.833 55.803 0.046 0.000 0.853 128 Q CB 2.095 30.875 28.738 0.069 0.000 1.314 128 Q HN 0.300 nan 8.270 nan 0.000 0.448 129 G N 0.512 109.355 108.800 0.072 0.000 2.631 129 G HA2 0.334 4.294 3.960 -0.000 0.000 0.271 129 G HA3 0.334 4.294 3.960 -0.000 0.000 0.271 129 G C -0.559 174.456 174.900 0.192 0.000 1.302 129 G CA -0.339 44.820 45.100 0.098 0.000 1.002 129 G HN 0.379 nan 8.290 nan 0.000 0.519 130 V N 0.509 120.526 119.914 0.172 0.000 2.513 130 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 130 V C -0.497 175.745 176.094 0.246 0.000 1.035 130 V CA -0.423 61.974 62.300 0.161 0.000 0.889 130 V CB 0.662 32.515 31.823 0.050 0.000 0.988 130 V HN 0.803 nan 8.190 nan 0.000 0.440 131 Y N 0.000 120.302 120.300 0.004 0.000 2.660 131 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 131 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 131 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 131 Y HN 0.000 nan 8.280 nan 0.000 0.758