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 1q4s_1_A DATA FIRST_RESID 10 DATA SEQUENCE ATGGNLPDVA SHYPVAYEQT LDGTVGFVID EMTPERATAS VEVTDTLRQR DATA SEQUENCE WGLVHGGAYC ALAEMLATEA TVAVVHEKGM MAVGQSNHTS FFRPVKEGHV DATA SEQUENCE RAEAVRIHAG STTWFWDVSL RDDAGRLCAV SSMSIAVRPR RD 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.497 177.584 -0.145 0.000 1.274 10 A CA 0.000 51.912 52.037 -0.208 0.000 0.836 10 A CB 0.000 18.734 19.000 -0.443 0.000 0.831 11 T N -0.236 114.216 114.554 -0.169 0.000 3.524 11 T HA 0.203 4.553 4.350 -0.001 0.000 0.300 11 T C 1.252 175.812 174.700 -0.233 0.000 0.872 11 T CA 1.161 63.164 62.100 -0.162 0.000 0.888 11 T CB -0.276 68.543 68.868 -0.081 0.000 1.216 11 T HN 1.557 nan 8.240 nan 0.000 0.724 12 G N 0.344 108.927 108.800 -0.362 0.000 2.408 12 G HA2 0.223 4.183 3.960 -0.001 0.000 0.215 12 G HA3 0.223 4.183 3.960 -0.001 0.000 0.215 12 G C 1.347 175.641 174.900 -1.009 0.000 1.156 12 G CA 0.977 45.766 45.100 -0.519 0.000 0.793 12 G HN 0.500 nan 8.290 nan 0.000 0.535 13 G N -0.784 107.198 108.800 -1.364 0.000 3.159 13 G HA2 0.217 4.177 3.960 -0.001 0.000 0.232 13 G HA3 0.217 4.177 3.960 -0.001 0.000 0.232 13 G C 0.582 175.255 174.900 -0.378 0.000 1.116 13 G CA 0.565 45.065 45.100 -1.000 0.000 0.767 13 G HN 0.422 nan 8.290 nan 0.000 0.547 14 N N -1.664 116.823 118.700 -0.355 0.000 2.882 14 N HA -0.143 4.597 4.740 -0.001 0.000 0.249 14 N C -0.061 175.349 175.510 -0.166 0.000 1.079 14 N CA 0.089 53.017 53.050 -0.204 0.000 0.800 14 N CB -1.662 36.742 38.487 -0.138 0.000 1.124 14 N HN 0.157 nan 8.380 nan 0.000 0.557 15 L N 0.881 121.983 121.223 -0.202 0.000 2.483 15 L HA 0.296 4.636 4.340 -0.001 0.000 0.275 15 L C -1.336 175.437 176.870 -0.161 0.000 1.220 15 L CA -0.837 53.898 54.840 -0.176 0.000 0.833 15 L CB -0.250 41.686 42.059 -0.206 0.000 1.102 15 L HN 0.101 nan 8.230 nan 0.000 0.490 16 P HA -0.028 nan 4.420 nan 0.000 0.263 16 P C -0.982 176.272 177.300 -0.076 0.000 1.195 16 P CA -0.033 63.012 63.100 -0.091 0.000 0.762 16 P CB 0.243 31.896 31.700 -0.078 0.000 0.799 17 D N 2.650 123.036 120.400 -0.024 0.000 2.468 17 D HA 0.141 4.780 4.640 -0.001 0.000 0.218 17 D C 1.076 177.398 176.300 0.038 0.000 1.155 17 D CA -0.406 53.625 54.000 0.051 0.000 0.924 17 D CB 0.070 40.910 40.800 0.067 0.000 1.029 17 D HN 0.090 nan 8.370 nan 0.000 0.515 18 V N 1.145 121.067 119.914 0.013 0.000 3.643 18 V HA 0.638 4.758 4.120 -0.001 0.000 0.280 18 V C 0.573 176.580 176.094 -0.144 0.000 1.351 18 V CA 0.298 62.541 62.300 -0.094 0.000 1.073 18 V CB -0.265 31.388 31.823 -0.284 0.000 0.863 18 V HN 0.420 nan 8.190 nan 0.000 0.436 19 A N 0.452 123.193 122.820 -0.130 0.000 2.527 19 A HA 0.749 5.068 4.320 -0.001 0.000 0.293 19 A C 0.965 178.340 177.584 -0.349 0.000 1.117 19 A CA 0.268 52.118 52.037 -0.311 0.000 0.723 19 A CB 1.507 20.150 19.000 -0.596 0.000 1.313 19 A HN 0.346 nan 8.150 nan 0.000 0.411 20 S N -0.088 115.431 115.700 -0.301 0.000 2.371 20 S HA 0.031 4.501 4.470 -0.001 0.000 0.224 20 S C 0.685 175.160 174.600 -0.207 0.000 1.029 20 S CA 1.568 59.679 58.200 -0.148 0.000 0.978 20 S CB -0.723 62.482 63.200 0.008 0.000 0.833 20 S HN 1.158 nan 8.310 nan 0.000 0.466 21 H N -1.486 117.307 119.070 -0.461 0.000 2.894 21 H HA 0.742 5.297 4.556 -0.001 0.000 0.368 21 H C -1.746 173.092 175.328 -0.817 0.000 1.181 21 H CA -1.455 54.324 56.048 -0.450 0.000 1.146 21 H CB 0.694 30.344 29.762 -0.186 0.000 1.839 21 H HN 0.159 nan 8.280 nan 0.000 0.557 22 Y N 0.080 120.391 120.300 0.018 0.000 2.492 22 Y HA 0.304 4.853 4.550 -0.001 0.000 0.346 22 Y C -1.700 174.249 175.900 0.081 0.000 0.997 22 Y CA -2.328 55.764 58.100 -0.013 0.000 1.025 22 Y CB 1.644 40.089 38.460 -0.025 0.000 1.263 22 Y HN 0.576 nan 8.280 nan 0.000 0.454 23 P HA -0.120 nan 4.420 nan 0.000 0.216 23 P C -0.480 176.892 177.300 0.119 0.000 1.150 23 P CA 1.232 64.421 63.100 0.148 0.000 0.843 23 P CB 0.259 32.024 31.700 0.108 0.000 0.787 24 V N -1.200 118.789 119.914 0.125 0.000 2.638 24 V HA 0.607 4.726 4.120 -0.001 0.000 0.306 24 V C -0.069 176.077 176.094 0.087 0.000 1.052 24 V CA -1.477 60.869 62.300 0.077 0.000 0.885 24 V CB 1.663 33.505 31.823 0.032 0.000 0.999 24 V HN 0.024 nan 8.190 nan 0.000 0.424 25 A N 2.678 125.540 122.820 0.070 0.000 2.371 25 A HA 0.452 4.771 4.320 -0.001 0.000 0.257 25 A C 0.674 178.286 177.584 0.045 0.000 1.089 25 A CA -0.035 52.051 52.037 0.082 0.000 0.794 25 A CB 0.037 19.081 19.000 0.074 0.000 1.029 25 A HN 1.037 nan 8.150 nan 0.000 0.488 26 Y N 1.326 121.599 120.300 -0.045 0.000 2.030 26 Y HA -0.312 4.238 4.550 -0.001 0.000 0.272 26 Y C 1.992 177.856 175.900 -0.060 0.000 1.185 26 Y CA 2.879 60.939 58.100 -0.067 0.000 1.120 26 Y CB -0.240 38.176 38.460 -0.072 0.000 0.955 26 Y HN 0.831 nan 8.280 nan 0.000 0.495 27 E N -0.473 119.632 120.200 -0.159 0.000 2.265 27 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 27 E C 1.837 178.279 176.600 -0.262 0.000 0.996 27 E CA 1.272 57.508 56.400 -0.273 0.000 0.832 27 E CB -0.057 29.621 29.700 -0.038 0.000 0.756 27 E HN 0.552 nan 8.360 nan 0.000 0.491 28 Q N -0.765 118.926 119.800 -0.181 0.000 2.408 28 Q HA 0.084 4.423 4.340 -0.001 0.000 0.205 28 Q C 0.430 176.332 176.000 -0.164 0.000 0.919 28 Q CA 0.603 56.322 55.803 -0.141 0.000 0.932 28 Q CB 0.570 29.265 28.738 -0.071 0.000 1.058 28 Q HN 0.284 nan 8.270 nan 0.000 0.517 29 T N -2.233 112.193 114.554 -0.213 0.000 2.754 29 T HA 0.125 4.475 4.350 -0.001 0.000 0.286 29 T C 1.176 175.729 174.700 -0.244 0.000 0.997 29 T CA -0.610 61.380 62.100 -0.185 0.000 0.982 29 T CB 0.613 69.389 68.868 -0.153 0.000 1.027 29 T HN 0.051 nan 8.240 nan 0.000 0.529 30 L N 0.650 121.757 121.223 -0.193 0.000 2.042 30 L HA -0.065 4.275 4.340 -0.001 0.000 0.210 30 L C 2.054 178.700 176.870 -0.374 0.000 1.076 30 L CA 1.918 56.617 54.840 -0.235 0.000 0.749 30 L CB -1.325 40.640 42.059 -0.155 0.000 0.893 30 L HN 0.748 nan 8.230 nan 0.000 0.432 31 D N -0.294 119.922 120.400 -0.307 0.000 2.104 31 D HA -0.187 4.453 4.640 -0.001 0.000 0.194 31 D C 2.015 178.000 176.300 -0.525 0.000 0.994 31 D CA 1.648 55.428 54.000 -0.367 0.000 0.830 31 D CB -0.303 40.544 40.800 0.078 0.000 0.959 31 D HN 0.577 nan 8.370 nan 0.000 0.452 32 G N 0.624 108.948 108.800 -0.794 0.000 2.402 32 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.216 32 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.216 32 G C 1.728 176.259 174.900 -0.614 0.000 1.162 32 G CA 1.279 45.595 45.100 -1.307 0.000 0.777 32 G HN 0.185 nan 8.290 nan 0.000 0.539 33 T N 0.988 115.260 114.554 -0.470 0.000 2.684 33 T HA -0.166 4.184 4.350 -0.001 0.000 0.267 33 T C 2.589 177.099 174.700 -0.318 0.000 1.036 33 T CA 2.055 63.959 62.100 -0.328 0.000 1.148 33 T CB -0.411 68.293 68.868 -0.274 0.000 0.863 33 T HN 0.361 nan 8.240 nan 0.000 0.436 34 V N -1.150 118.502 119.914 -0.436 0.000 3.406 34 V HA 0.522 4.641 4.120 -0.001 0.000 0.263 34 V C 1.507 177.395 176.094 -0.343 0.000 1.172 34 V CA 0.526 62.568 62.300 -0.430 0.000 1.140 34 V CB -0.885 30.593 31.823 -0.576 0.000 0.784 34 V HN 0.622 nan 8.190 nan 0.000 0.467 35 G N -0.034 108.585 108.800 -0.302 0.000 2.164 35 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.212 35 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.212 35 G C -0.473 174.505 174.900 0.130 0.000 1.031 35 G CA -0.095 44.974 45.100 -0.051 0.000 0.730 35 G HN 0.395 nan 8.290 nan 0.000 0.501 36 F N -0.243 119.757 119.950 0.083 0.000 2.443 36 F HA 0.581 5.108 4.527 -0.000 0.000 0.353 36 F C 0.802 176.672 175.800 0.117 0.000 1.101 36 F CA -1.325 56.722 58.000 0.077 0.000 1.226 36 F CB 1.637 40.665 39.000 0.047 0.000 1.140 36 F HN 0.003 nan 8.300 nan 0.000 0.557 37 V N 5.317 125.373 119.914 0.237 0.000 2.577 37 V HA 0.350 4.469 4.120 -0.001 0.000 0.303 37 V C -0.004 176.103 176.094 0.022 0.000 1.042 37 V CA -0.898 61.456 62.300 0.091 0.000 0.872 37 V CB 1.995 33.855 31.823 0.062 0.000 0.998 37 V HN 0.505 nan 8.190 nan 0.000 0.423 38 I N 3.720 124.274 120.570 -0.027 0.000 2.496 38 I HA 0.155 4.325 4.170 -0.001 0.000 0.285 38 I C 1.016 177.105 176.117 -0.045 0.000 1.080 38 I CA 0.396 61.666 61.300 -0.051 0.000 1.404 38 I CB 1.074 39.029 38.000 -0.076 0.000 1.403 38 I HN 0.750 nan 8.210 nan 0.000 0.539 39 D N 4.907 125.284 120.400 -0.037 0.000 2.634 39 D HA 0.067 4.707 4.640 -0.001 0.000 0.262 39 D C 0.232 176.517 176.300 -0.025 0.000 1.354 39 D CA 0.707 54.691 54.000 -0.028 0.000 1.028 39 D CB 0.327 41.115 40.800 -0.020 0.000 1.061 39 D HN 0.498 nan 8.370 nan 0.000 0.387 40 E N -0.513 119.678 120.200 -0.016 0.000 2.283 40 E HA 0.438 4.788 4.350 -0.001 0.000 0.271 40 E C -0.593 176.004 176.600 -0.004 0.000 1.031 40 E CA -0.525 55.873 56.400 -0.004 0.000 0.868 40 E CB 2.092 31.798 29.700 0.011 0.000 1.094 40 E HN 0.171 nan 8.360 nan 0.000 0.401 41 M N 1.810 121.416 119.600 0.010 0.000 2.221 41 M HA 0.200 4.680 4.480 -0.001 0.000 0.259 41 M C -1.464 174.871 176.300 0.058 0.000 1.001 41 M CA -0.072 55.239 55.300 0.019 0.000 1.009 41 M CB 1.697 34.289 32.600 -0.013 0.000 1.939 41 M HN 0.530 nan 8.290 nan 0.000 0.477 42 T N 1.772 116.392 114.554 0.110 0.000 2.864 42 T HA 0.764 5.114 4.350 -0.001 0.000 0.289 42 T C -2.613 172.235 174.700 0.246 0.000 1.082 42 T CA -1.561 60.624 62.100 0.141 0.000 1.009 42 T CB 1.467 70.403 68.868 0.113 0.000 1.234 42 T HN 0.398 nan 8.240 nan 0.000 0.526 43 P HA 0.111 nan 4.420 nan 0.000 0.220 43 P C 0.739 178.217 177.300 0.297 0.000 1.148 43 P CA 0.916 64.204 63.100 0.312 0.000 0.803 43 P CB 0.157 31.974 31.700 0.195 0.000 0.782 44 E N -1.966 118.345 120.200 0.186 0.000 2.526 44 E HA 0.190 4.540 4.350 -0.001 0.000 0.208 44 E C 0.574 177.320 176.600 0.243 0.000 0.997 44 E CA -0.159 56.271 56.400 0.050 0.000 0.961 44 E CB 0.728 30.406 29.700 -0.038 0.000 1.030 44 E HN -0.032 nan 8.360 nan 0.000 0.483 45 R N 0.066 120.794 120.500 0.381 0.000 2.604 45 R HA 0.698 5.038 4.340 -0.001 0.000 0.261 45 R C -2.046 174.400 176.300 0.243 0.000 1.080 45 R CA -0.476 55.841 56.100 0.362 0.000 0.917 45 R CB 1.496 31.908 30.300 0.188 0.000 1.252 45 R HN 0.019 nan 8.270 nan 0.000 0.456 46 A N 1.296 124.212 122.820 0.160 0.000 2.572 46 A HA 0.701 5.021 4.320 -0.001 0.000 0.295 46 A C -1.124 176.454 177.584 -0.010 0.000 1.072 46 A CA -0.486 51.562 52.037 0.020 0.000 0.691 46 A CB 1.997 20.935 19.000 -0.103 0.000 1.291 46 A HN 0.758 nan 8.150 nan 0.000 0.404 47 T N -1.497 113.040 114.554 -0.028 0.000 2.906 47 T HA 0.969 5.319 4.350 -0.001 0.000 0.295 47 T C -0.426 174.242 174.700 -0.055 0.000 1.075 47 T CA -0.081 61.999 62.100 -0.032 0.000 1.005 47 T CB 1.731 70.594 68.868 -0.008 0.000 1.136 47 T HN 2.464 nan 8.240 nan 0.000 0.498 48 A N 1.144 123.930 122.820 -0.058 0.000 2.601 48 A HA 0.931 5.250 4.320 -0.001 0.000 0.291 48 A C -0.454 177.107 177.584 -0.037 0.000 1.075 48 A CA -0.440 51.562 52.037 -0.060 0.000 0.671 48 A CB 1.166 20.100 19.000 -0.110 0.000 1.277 48 A HN 2.033 nan 8.150 nan 0.000 0.417 49 S N -0.985 114.719 115.700 0.007 0.000 2.656 49 S HA 0.878 5.348 4.470 -0.001 0.000 0.273 49 S C -1.347 173.339 174.600 0.144 0.000 1.168 49 S CA -0.250 57.986 58.200 0.060 0.000 0.817 49 S CB 1.223 64.462 63.200 0.065 0.000 1.146 49 S HN 2.329 nan 8.310 nan 0.000 0.475 50 V N 0.142 120.175 119.914 0.198 0.000 3.000 50 V HA 0.580 4.700 4.120 -0.001 0.000 0.300 50 V C -1.491 174.696 176.094 0.154 0.000 1.251 50 V CA -0.499 61.931 62.300 0.217 0.000 0.972 50 V CB 1.865 33.867 31.823 0.299 0.000 1.065 50 V HN 1.143 nan 8.190 nan 0.000 0.431 51 E N 4.050 124.276 120.200 0.044 0.000 2.229 51 E HA 0.523 4.873 4.350 -0.001 0.000 0.283 51 E C -0.871 175.619 176.600 -0.184 0.000 1.030 51 E CA -0.519 55.719 56.400 -0.271 0.000 0.836 51 E CB 1.742 31.321 29.700 -0.202 0.000 1.068 51 E HN 0.641 nan 8.360 nan 0.000 0.401 52 V N 4.875 124.655 119.914 -0.223 0.000 2.572 52 V HA 0.155 4.274 4.120 -0.001 0.000 0.291 52 V C 0.655 176.684 176.094 -0.107 0.000 1.039 52 V CA 0.468 62.694 62.300 -0.123 0.000 1.055 52 V CB 0.583 32.349 31.823 -0.094 0.000 0.969 52 V HN 0.899 nan 8.190 nan 0.000 0.482 53 T N -0.120 114.386 114.554 -0.079 0.000 2.778 53 T HA 0.342 4.692 4.350 -0.001 0.000 0.293 53 T C 0.479 175.146 174.700 -0.055 0.000 1.144 53 T CA -0.668 61.392 62.100 -0.067 0.000 1.010 53 T CB 1.678 70.505 68.868 -0.068 0.000 1.325 53 T HN 0.356 nan 8.240 nan 0.000 0.515 54 D N 0.905 121.276 120.400 -0.049 0.000 2.182 54 D HA -0.048 4.592 4.640 -0.001 0.000 0.201 54 D C 2.076 178.347 176.300 -0.048 0.000 0.986 54 D CA 1.718 55.692 54.000 -0.043 0.000 0.847 54 D CB -0.669 40.105 40.800 -0.043 0.000 0.942 54 D HN 0.717 nan 8.370 nan 0.000 0.467 55 T N 0.599 115.113 114.554 -0.066 0.000 2.849 55 T HA -0.158 4.192 4.350 -0.001 0.000 0.270 55 T C 1.732 176.376 174.700 -0.092 0.000 1.066 55 T CA 0.530 62.578 62.100 -0.087 0.000 1.130 55 T CB -0.056 68.746 68.868 -0.110 0.000 0.864 55 T HN 0.055 nan 8.240 nan 0.000 0.481 56 L N 0.024 121.202 121.223 -0.075 0.000 2.529 56 L HA 0.288 4.628 4.340 -0.001 0.000 0.223 56 L C 0.922 177.789 176.870 -0.004 0.000 1.113 56 L CA 0.558 55.360 54.840 -0.062 0.000 0.861 56 L CB -0.052 41.968 42.059 -0.065 0.000 1.012 56 L HN 0.064 nan 8.230 nan 0.000 0.461 57 R N -1.001 119.505 120.500 0.011 0.000 2.700 57 R HA 0.522 4.862 4.340 -0.001 0.000 0.253 57 R C -0.354 176.012 176.300 0.111 0.000 1.091 57 R CA -0.783 55.351 56.100 0.057 0.000 1.104 57 R CB 0.521 30.837 30.300 0.026 0.000 1.202 57 R HN 0.037 nan 8.270 nan 0.000 0.532 58 Q N -0.038 119.824 119.800 0.104 0.000 2.207 58 Q HA 0.257 4.597 4.340 -0.001 0.000 0.237 58 Q C 0.713 176.700 176.000 -0.022 0.000 0.998 58 Q CA -0.895 54.955 55.803 0.079 0.000 0.951 58 Q CB 0.477 29.202 28.738 -0.022 0.000 1.213 58 Q HN 0.590 nan 8.270 nan 0.000 0.499 59 R N -0.896 119.506 120.500 -0.163 0.000 2.193 59 R HA -0.086 4.254 4.340 -0.001 0.000 0.229 59 R C 0.433 176.466 176.300 -0.446 0.000 1.110 59 R CA 1.448 57.319 56.100 -0.381 0.000 0.988 59 R CB -0.348 29.608 30.300 -0.573 0.000 0.871 59 R HN 0.695 nan 8.270 nan 0.000 0.458 60 W N 0.625 121.907 121.300 -0.030 0.000 3.292 60 W HA 0.360 5.019 4.660 -0.000 0.000 0.263 60 W C 1.122 177.629 176.519 -0.020 0.000 1.318 60 W CA 0.383 57.711 57.345 -0.028 0.000 1.663 60 W CB 0.368 29.806 29.460 -0.038 0.000 1.114 60 W HN 0.430 nan 8.180 nan 0.000 0.706 61 G N -0.068 108.802 108.800 0.117 0.000 2.195 61 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.246 61 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.246 61 G C 0.044 174.993 174.900 0.083 0.000 0.984 61 G CA -0.058 45.091 45.100 0.081 0.000 0.633 61 G HN 0.171 nan 8.290 nan 0.000 0.525 62 L N 0.657 121.944 121.223 0.107 0.000 2.352 62 L HA 0.673 5.013 4.340 -0.001 0.000 0.269 62 L C 1.128 178.044 176.870 0.077 0.000 1.034 62 L CA -1.475 53.418 54.840 0.089 0.000 0.806 62 L CB 1.633 43.745 42.059 0.090 0.000 1.244 62 L HN -0.105 nan 8.230 nan 0.000 0.447 63 V N 1.394 121.352 119.914 0.075 0.000 2.557 63 V HA -0.090 4.029 4.120 -0.001 0.000 0.301 63 V C 0.638 176.789 176.094 0.094 0.000 1.026 63 V CA 0.045 62.355 62.300 0.016 0.000 1.137 63 V CB -0.205 31.527 31.823 -0.150 0.000 0.917 63 V HN 0.555 nan 8.190 nan 0.000 0.484 64 H N 4.054 123.110 119.070 -0.022 0.000 3.001 64 H HA 0.015 4.570 4.556 -0.001 0.000 0.334 64 H C 1.384 176.754 175.328 0.070 0.000 1.034 64 H CA 0.836 56.892 56.048 0.013 0.000 1.420 64 H CB 1.373 31.134 29.762 -0.001 0.000 1.405 64 H HN 0.751 nan 8.280 nan 0.000 0.593 65 G N 3.489 112.331 108.800 0.070 0.000 2.469 65 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.219 65 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.219 65 G C 1.689 176.881 174.900 0.488 0.000 1.150 65 G CA 0.627 45.735 45.100 0.013 0.000 0.763 65 G HN 0.719 nan 8.290 nan 0.000 0.561 66 G N 0.839 110.034 108.800 0.660 0.000 2.470 66 G HA2 0.080 4.039 3.960 -0.001 0.000 0.220 66 G HA3 0.080 4.039 3.960 -0.001 0.000 0.220 66 G C 1.936 176.976 174.900 0.234 0.000 1.121 66 G CA 1.413 46.725 45.100 0.354 0.000 0.766 66 G HN 0.665 nan 8.290 nan 0.000 0.553 67 A N 0.430 123.375 122.820 0.208 0.000 1.877 67 A HA 0.029 4.348 4.320 -0.001 0.000 0.216 67 A C 2.157 179.822 177.584 0.135 0.000 1.186 67 A CA 1.467 53.569 52.037 0.108 0.000 0.620 67 A CB -0.602 18.367 19.000 -0.052 0.000 0.822 67 A HN 0.420 nan 8.150 nan 0.000 0.443 68 Y N -0.265 120.159 120.300 0.207 0.000 2.181 68 Y HA -0.263 4.287 4.550 -0.000 0.000 0.288 68 Y C 2.895 178.844 175.900 0.081 0.000 1.146 68 Y CA 1.077 59.263 58.100 0.142 0.000 1.164 68 Y CB -1.201 37.397 38.460 0.230 0.000 0.982 68 Y HN 0.367 nan 8.280 nan 0.000 0.515 69 C N 0.024 119.525 119.300 0.335 0.000 2.398 69 C HA -0.243 4.217 4.460 -0.001 0.000 0.276 69 C C 3.053 178.100 174.990 0.095 0.000 1.222 69 C CA 1.095 60.221 59.018 0.180 0.000 1.746 69 C CB -1.573 26.291 27.740 0.206 0.000 2.039 69 C HN 0.649 nan 8.230 nan 0.000 0.470 70 A N -0.030 122.869 122.820 0.132 0.000 1.930 70 A HA -0.103 4.217 4.320 -0.001 0.000 0.217 70 A C 2.046 179.598 177.584 -0.053 0.000 1.175 70 A CA 1.591 53.711 52.037 0.139 0.000 0.627 70 A CB -0.600 18.580 19.000 0.301 0.000 0.815 70 A HN 0.492 nan 8.150 nan 0.000 0.443 71 L N -0.148 120.879 121.223 -0.327 0.000 2.017 71 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 71 L C 2.656 179.275 176.870 -0.417 0.000 1.073 71 L CA 2.226 56.544 54.840 -0.869 0.000 0.745 71 L CB -0.998 40.597 42.059 -0.773 0.000 0.894 71 L HN 0.334 nan 8.230 nan 0.000 0.432 72 A N -0.744 121.948 122.820 -0.213 0.000 1.902 72 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 72 A C 2.254 179.743 177.584 -0.159 0.000 1.181 72 A CA 1.753 53.699 52.037 -0.153 0.000 0.623 72 A CB -0.742 18.208 19.000 -0.084 0.000 0.818 72 A HN 0.586 nan 8.150 nan 0.000 0.443 73 E N -0.587 119.546 120.200 -0.112 0.000 2.023 73 E HA -0.233 4.116 4.350 -0.001 0.000 0.196 73 E C 2.045 178.572 176.600 -0.122 0.000 1.003 73 E CA 1.840 58.187 56.400 -0.088 0.000 0.809 73 E CB -0.313 29.373 29.700 -0.024 0.000 0.755 73 E HN 0.466 nan 8.360 nan 0.000 0.449 74 M N 0.305 119.838 119.600 -0.113 0.000 2.080 74 M HA -0.150 4.329 4.480 -0.001 0.000 0.260 74 M C 2.237 178.424 176.300 -0.189 0.000 1.068 74 M CA 1.421 56.658 55.300 -0.104 0.000 1.109 74 M CB -0.638 31.954 32.600 -0.014 0.000 1.342 74 M HN 0.388 nan 8.290 nan 0.000 0.405 75 L N 1.154 122.228 121.223 -0.248 0.000 1.989 75 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 75 L C 2.565 179.159 176.870 -0.459 0.000 1.071 75 L CA 2.634 57.292 54.840 -0.304 0.000 0.749 75 L CB -1.149 40.743 42.059 -0.278 0.000 0.890 75 L HN 0.370 nan 8.230 nan 0.000 0.431 76 A N -1.896 120.628 122.820 -0.494 0.000 1.902 76 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 76 A C 2.240 179.428 177.584 -0.659 0.000 1.181 76 A CA 2.276 53.816 52.037 -0.828 0.000 0.623 76 A CB -1.174 17.531 19.000 -0.491 0.000 0.818 76 A HN 0.548 nan 8.150 nan 0.000 0.443 77 T N -0.147 114.202 114.554 -0.342 0.000 2.737 77 T HA -0.095 4.255 4.350 -0.001 0.000 0.265 77 T C 1.817 176.386 174.700 -0.219 0.000 1.038 77 T CA 1.351 63.322 62.100 -0.215 0.000 1.144 77 T CB -0.224 68.568 68.868 -0.126 0.000 0.866 77 T HN 0.438 nan 8.240 nan 0.000 0.434 78 E N 1.341 121.406 120.200 -0.224 0.000 2.110 78 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 78 E C 2.549 179.024 176.600 -0.208 0.000 0.988 78 E CA 1.002 57.289 56.400 -0.188 0.000 0.804 78 E CB -0.459 29.143 29.700 -0.163 0.000 0.745 78 E HN 0.497 nan 8.360 nan 0.000 0.458 79 A N 0.759 123.377 122.820 -0.336 0.000 1.978 79 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 79 A C 2.382 179.938 177.584 -0.046 0.000 1.170 79 A CA 2.001 53.847 52.037 -0.317 0.000 0.636 79 A CB -0.662 17.826 19.000 -0.853 0.000 0.810 79 A HN 0.230 nan 8.150 nan 0.000 0.448 80 T N -0.753 113.735 114.554 -0.110 0.000 2.809 80 T HA -0.054 4.296 4.350 -0.001 0.000 0.260 80 T C 1.877 176.412 174.700 -0.275 0.000 1.039 80 T CA 1.208 63.184 62.100 -0.206 0.000 1.141 80 T CB -0.417 68.301 68.868 -0.251 0.000 0.869 80 T HN 0.131 nan 8.240 nan 0.000 0.437 81 V N 2.147 121.958 119.914 -0.172 0.000 2.282 81 V HA -0.250 3.870 4.120 -0.001 0.000 0.249 81 V C 2.959 179.029 176.094 -0.040 0.000 1.057 81 V CA 1.857 64.101 62.300 -0.093 0.000 1.032 81 V CB -1.303 30.473 31.823 -0.079 0.000 0.645 81 V HN 0.554 nan 8.190 nan 0.000 0.447 82 A N -0.604 122.192 122.820 -0.040 0.000 1.958 82 A HA -0.210 4.109 4.320 -0.001 0.000 0.221 82 A C 2.323 179.938 177.584 0.052 0.000 1.178 82 A CA 2.543 54.585 52.037 0.008 0.000 0.642 82 A CB -0.585 18.424 19.000 0.016 0.000 0.816 82 A HN 0.408 nan 8.150 nan 0.000 0.453 83 V N -0.630 119.314 119.914 0.050 0.000 2.500 83 V HA -0.104 4.015 4.120 -0.001 0.000 0.243 83 V C 2.483 178.606 176.094 0.049 0.000 1.039 83 V CA 1.557 63.916 62.300 0.099 0.000 1.053 83 V CB -0.065 31.910 31.823 0.254 0.000 0.695 83 V HN 0.598 nan 8.190 nan 0.000 0.463 84 V N -2.463 117.418 119.914 -0.054 0.000 3.406 84 V HA -0.011 4.108 4.120 -0.001 0.000 0.263 84 V C 2.218 178.306 176.094 -0.009 0.000 1.172 84 V CA 1.304 63.575 62.300 -0.049 0.000 1.140 84 V CB -0.973 30.750 31.823 -0.166 0.000 0.784 84 V HN 0.628 nan 8.190 nan 0.000 0.467 85 H N 2.459 121.494 119.070 -0.057 0.000 2.290 85 H HA -0.223 4.333 4.556 -0.001 0.000 0.298 85 H C 2.287 177.603 175.328 -0.020 0.000 1.087 85 H CA 2.577 58.603 56.048 -0.037 0.000 1.291 85 H CB -0.043 29.704 29.762 -0.024 0.000 1.369 85 H HN 0.803 nan 8.280 nan 0.000 0.492 86 E N 0.981 121.239 120.200 0.098 0.000 2.401 86 E HA -0.133 4.217 4.350 -0.001 0.000 0.199 86 E C 1.063 177.656 176.600 -0.012 0.000 1.023 86 E CA 0.851 57.280 56.400 0.048 0.000 0.859 86 E CB -0.069 29.678 29.700 0.079 0.000 0.780 86 E HN 0.430 nan 8.360 nan 0.000 0.523 87 K N 0.025 120.411 120.400 -0.023 0.000 2.410 87 K HA 0.178 4.498 4.320 -0.001 0.000 0.200 87 K C 0.731 177.297 176.600 -0.056 0.000 1.023 87 K CA 0.339 56.614 56.287 -0.020 0.000 1.149 87 K CB 0.779 33.286 32.500 0.012 0.000 0.859 87 K HN 0.282 nan 8.250 nan 0.000 0.514 88 G N 1.610 110.336 108.800 -0.123 0.000 2.143 88 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.248 88 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.248 88 G C 0.106 174.929 174.900 -0.128 0.000 0.991 88 G CA 0.235 45.248 45.100 -0.144 0.000 0.689 88 G HN 0.092 nan 8.290 nan 0.000 0.522 89 M N -0.634 118.892 119.600 -0.125 0.000 2.762 89 M HA 0.858 5.338 4.480 -0.001 0.000 0.306 89 M C 0.391 176.638 176.300 -0.090 0.000 1.223 89 M CA -1.191 54.056 55.300 -0.088 0.000 0.896 89 M CB 1.375 33.933 32.600 -0.070 0.000 1.684 89 M HN 0.384 nan 8.290 nan 0.000 0.491 90 M N 0.491 120.058 119.600 -0.055 0.000 2.602 90 M HA 0.948 5.428 4.480 -0.001 0.000 0.312 90 M C -1.225 175.049 176.300 -0.044 0.000 1.181 90 M CA -0.558 54.728 55.300 -0.022 0.000 0.910 90 M CB 2.158 34.756 32.600 -0.003 0.000 1.723 90 M HN 0.617 nan 8.290 nan 0.000 0.459 91 A N 1.854 124.649 122.820 -0.043 0.000 2.398 91 A HA 0.876 5.195 4.320 -0.001 0.000 0.301 91 A C -1.009 176.551 177.584 -0.040 0.000 1.041 91 A CA -0.520 51.475 52.037 -0.071 0.000 0.711 91 A CB 1.394 20.305 19.000 -0.148 0.000 1.240 91 A HN 1.770 nan 8.150 nan 0.000 0.420 92 V N -0.185 119.716 119.914 -0.022 0.000 2.925 92 V HA 0.938 5.058 4.120 -0.001 0.000 0.311 92 V C 0.427 176.521 176.094 0.000 0.000 1.104 92 V CA -0.332 61.962 62.300 -0.010 0.000 0.954 92 V CB 1.222 33.047 31.823 0.003 0.000 1.022 92 V HN 1.604 nan 8.190 nan 0.000 0.427 93 G N 0.964 109.761 108.800 -0.004 0.000 2.380 93 G HA2 0.370 4.330 3.960 -0.001 0.000 0.242 93 G HA3 0.370 4.330 3.960 -0.001 0.000 0.242 93 G C 0.037 174.950 174.900 0.023 0.000 1.298 93 G CA 0.564 45.667 45.100 0.004 0.000 0.878 93 G HN 1.099 nan 8.290 nan 0.000 0.542 94 Q N 0.301 120.123 119.800 0.037 0.000 2.471 94 Q HA 0.258 4.598 4.340 -0.001 0.000 0.241 94 Q C 0.848 176.878 176.000 0.050 0.000 0.886 94 Q CA 0.359 56.192 55.803 0.050 0.000 0.953 94 Q CB 0.599 29.383 28.738 0.075 0.000 1.108 94 Q HN 0.570 nan 8.270 nan 0.000 0.575 95 S N 0.220 115.948 115.700 0.046 0.000 2.546 95 S HA 0.496 4.965 4.470 -0.001 0.000 0.272 95 S C -1.989 172.626 174.600 0.024 0.000 1.140 95 S CA -0.777 57.452 58.200 0.049 0.000 0.920 95 S CB 1.484 64.734 63.200 0.083 0.000 1.083 95 S HN 0.308 nan 8.310 nan 0.000 0.476 96 N N 2.655 121.379 118.700 0.040 0.000 2.519 96 N HA 0.257 4.997 4.740 -0.001 0.000 0.286 96 N C -1.833 173.736 175.510 0.098 0.000 1.079 96 N CA -0.282 52.789 53.050 0.036 0.000 0.878 96 N CB 1.217 39.718 38.487 0.023 0.000 1.375 96 N HN 0.880 nan 8.380 nan 0.000 0.514 97 H N 2.637 121.683 119.070 -0.040 0.000 2.718 97 H HA 0.403 4.959 4.556 -0.001 0.000 0.295 97 H C -0.957 174.297 175.328 -0.123 0.000 1.051 97 H CA -0.359 55.661 56.048 -0.047 0.000 1.260 97 H CB 0.755 30.518 29.762 0.002 0.000 1.403 97 H HN 0.297 nan 8.280 nan 0.000 0.488 98 T N 3.540 118.060 114.554 -0.057 0.000 2.797 98 T HA 0.273 4.623 4.350 -0.001 0.000 0.279 98 T C -0.451 173.792 174.700 -0.761 0.000 0.991 98 T CA -0.652 61.183 62.100 -0.441 0.000 0.979 98 T CB 1.487 70.128 68.868 -0.378 0.000 0.943 98 T HN 0.438 nan 8.240 nan 0.000 0.444 99 S N 2.190 117.328 115.700 -0.937 0.000 2.473 99 S HA 0.609 5.078 4.470 -0.001 0.000 0.307 99 S C -0.892 172.968 174.600 -1.233 0.000 1.094 99 S CA -0.754 56.914 58.200 -0.888 0.000 1.070 99 S CB 0.507 63.404 63.200 -0.505 0.000 1.019 99 S HN 0.549 nan 8.310 nan 0.000 0.480 100 F N 2.754 122.439 119.950 -0.442 0.000 2.385 100 F HA 0.446 4.972 4.527 -0.001 0.000 0.360 100 F C 0.395 176.047 175.800 -0.247 0.000 1.122 100 F CA -0.784 56.932 58.000 -0.475 0.000 1.090 100 F CB 0.401 39.228 39.000 -0.288 0.000 1.150 100 F HN 0.532 nan 8.300 nan 0.000 0.472 101 F N 0.823 120.774 119.950 0.002 0.000 2.383 101 F HA 0.260 4.787 4.527 -0.001 0.000 0.287 101 F C 0.937 176.745 175.800 0.013 0.000 1.069 101 F CA -0.089 57.911 58.000 -0.001 0.000 1.402 101 F CB -0.065 38.921 39.000 -0.024 0.000 1.116 101 F HN 0.272 nan 8.300 nan 0.000 0.549 102 R N 0.878 121.480 120.500 0.170 0.000 2.566 102 R HA 0.368 4.707 4.340 -0.001 0.000 0.271 102 R C -3.245 173.110 176.300 0.091 0.000 1.071 102 R CA -1.707 54.466 56.100 0.121 0.000 0.915 102 R CB 2.202 32.580 30.300 0.130 0.000 1.228 102 R HN -0.230 nan 8.270 nan 0.000 0.449 103 P HA 0.199 nan 4.420 nan 0.000 0.276 103 P C -0.980 176.421 177.300 0.169 0.000 1.244 103 P CA -0.463 62.713 63.100 0.126 0.000 0.801 103 P CB 1.214 32.964 31.700 0.082 0.000 1.006 104 V N 2.205 122.256 119.914 0.228 0.000 2.540 104 V HA 0.283 4.402 4.120 -0.001 0.000 0.302 104 V C 1.363 177.526 176.094 0.114 0.000 1.035 104 V CA -0.302 62.103 62.300 0.175 0.000 0.873 104 V CB 1.797 33.745 31.823 0.209 0.000 0.992 104 V HN 0.630 nan 8.190 nan 0.000 0.428 105 K N 2.678 123.126 120.400 0.080 0.000 2.287 105 K HA 0.236 4.556 4.320 -0.001 0.000 0.199 105 K C 0.470 177.090 176.600 0.033 0.000 1.061 105 K CA 0.602 56.923 56.287 0.057 0.000 0.976 105 K CB 0.672 33.204 32.500 0.054 0.000 0.898 105 K HN 0.917 nan 8.250 nan 0.000 0.492 106 E N -2.404 117.816 120.200 0.032 0.000 2.447 106 E HA 0.480 4.830 4.350 -0.001 0.000 0.279 106 E C -0.055 176.551 176.600 0.010 0.000 1.053 106 E CA -0.765 55.637 56.400 0.004 0.000 0.840 106 E CB 1.428 31.130 29.700 0.003 0.000 1.409 106 E HN 0.091 nan 8.360 nan 0.000 0.461 107 G N 0.395 109.171 108.800 -0.040 0.000 2.826 107 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.233 107 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.233 107 G C -0.864 173.884 174.900 -0.253 0.000 1.296 107 G CA 0.061 45.150 45.100 -0.019 0.000 1.001 107 G HN 0.853 nan 8.290 nan 0.000 0.576 108 H N -1.761 117.329 119.070 0.034 0.000 2.960 108 H HA 0.752 5.307 4.556 -0.001 0.000 0.338 108 H C -0.777 174.575 175.328 0.040 0.000 1.261 108 H CA -0.207 55.861 56.048 0.033 0.000 1.136 108 H CB 1.995 31.777 29.762 0.034 0.000 1.875 108 H HN 0.583 nan 8.280 nan 0.000 0.550 109 V N 1.527 121.553 119.914 0.186 0.000 2.531 109 V HA 0.498 4.617 4.120 -0.001 0.000 0.301 109 V C -0.480 175.679 176.094 0.109 0.000 1.034 109 V CA -0.767 61.606 62.300 0.123 0.000 0.865 109 V CB 1.508 33.354 31.823 0.039 0.000 0.995 109 V HN 0.581 nan 8.190 nan 0.000 0.424 110 R N 2.949 123.504 120.500 0.092 0.000 2.437 110 R HA 0.822 5.162 4.340 -0.001 0.000 0.310 110 R C -0.472 175.849 176.300 0.034 0.000 0.955 110 R CA -0.348 55.781 56.100 0.049 0.000 0.851 110 R CB 2.167 32.489 30.300 0.037 0.000 1.161 110 R HN 0.823 nan 8.270 nan 0.000 0.446 111 A N 2.355 125.172 122.820 -0.004 0.000 2.337 111 A HA 0.452 4.772 4.320 -0.001 0.000 0.329 111 A C -0.852 176.723 177.584 -0.015 0.000 1.146 111 A CA -0.567 51.459 52.037 -0.017 0.000 0.800 111 A CB 1.232 20.186 19.000 -0.077 0.000 1.220 111 A HN 0.775 nan 8.150 nan 0.000 0.472 112 E N 1.489 121.693 120.200 0.008 0.000 2.244 112 E HA 0.580 4.930 4.350 -0.001 0.000 0.260 112 E C -0.848 175.787 176.600 0.057 0.000 0.884 112 E CA -0.641 55.776 56.400 0.029 0.000 0.777 112 E CB 1.526 31.254 29.700 0.046 0.000 1.197 112 E HN 0.853 nan 8.360 nan 0.000 0.416 113 A N 3.858 126.720 122.820 0.070 0.000 2.276 113 A HA 0.563 4.883 4.320 -0.001 0.000 0.316 113 A C -0.854 176.954 177.584 0.374 0.000 1.229 113 A CA -0.576 51.567 52.037 0.176 0.000 0.851 113 A CB 1.206 20.209 19.000 0.005 0.000 1.165 113 A HN 0.396 nan 8.150 nan 0.000 0.513 114 V N 3.660 123.813 119.914 0.398 0.000 2.409 114 V HA 0.366 4.486 4.120 -0.001 0.000 0.291 114 V C 0.519 176.725 176.094 0.187 0.000 1.020 114 V CA -0.666 61.811 62.300 0.295 0.000 0.848 114 V CB 1.406 33.320 31.823 0.152 0.000 0.990 114 V HN 0.991 nan 8.190 nan 0.000 0.430 115 R N 3.972 124.367 120.500 -0.175 0.000 2.442 115 R HA 0.318 4.658 4.340 -0.001 0.000 0.291 115 R C 0.880 176.953 176.300 -0.378 0.000 1.069 115 R CA 0.044 55.665 56.100 -0.798 0.000 1.022 115 R CB 0.570 30.039 30.300 -1.384 0.000 0.976 115 R HN 0.876 nan 8.270 nan 0.000 0.443 116 I N -0.387 120.032 120.570 -0.252 0.000 4.187 116 I HA 0.317 4.487 4.170 -0.001 0.000 0.326 116 I C -0.262 175.811 176.117 -0.072 0.000 1.302 116 I CA -0.242 61.001 61.300 -0.095 0.000 1.196 116 I CB 0.467 38.484 38.000 0.029 0.000 1.095 116 I HN 0.536 nan 8.210 nan 0.000 0.411 117 H N 1.294 120.207 119.070 -0.261 0.000 3.026 117 H HA 0.734 5.290 4.556 -0.001 0.000 0.352 117 H C -1.630 173.435 175.328 -0.438 0.000 1.090 117 H CA -0.506 55.384 56.048 -0.264 0.000 1.268 117 H CB 2.090 31.770 29.762 -0.138 0.000 1.816 117 H HN 0.146 nan 8.280 nan 0.000 0.518 118 A N 4.258 126.324 122.820 -1.257 0.000 2.978 118 A HA 0.613 4.933 4.320 -0.001 0.000 0.341 118 A C 0.465 177.460 177.584 -0.982 0.000 1.105 118 A CA -0.000 51.130 52.037 -1.511 0.000 0.819 118 A CB -0.209 17.791 19.000 -1.667 0.000 1.080 118 A HN 0.872 nan 8.150 nan 0.000 0.476 119 G N 0.060 108.403 108.800 -0.762 0.000 2.563 119 G HA2 0.399 4.359 3.960 -0.001 0.000 0.283 119 G HA3 0.399 4.359 3.960 -0.001 0.000 0.283 119 G C 1.164 176.121 174.900 0.095 0.000 1.309 119 G CA 0.372 45.357 45.100 -0.191 0.000 1.022 119 G HN 1.020 nan 8.290 nan 0.000 0.501 120 S N -2.063 113.709 115.700 0.119 0.000 2.436 120 S HA -0.102 4.368 4.470 -0.001 0.000 0.228 120 S C 1.839 176.537 174.600 0.164 0.000 1.014 120 S CA 1.745 60.033 58.200 0.147 0.000 0.950 120 S CB -0.247 63.010 63.200 0.095 0.000 0.784 120 S HN 0.878 nan 8.310 nan 0.000 0.504 121 T N -2.551 112.105 114.554 0.170 0.000 2.975 121 T HA 0.329 4.679 4.350 -0.001 0.000 0.257 121 T C 0.279 175.096 174.700 0.194 0.000 1.003 121 T CA 0.017 62.206 62.100 0.150 0.000 0.932 121 T CB 0.339 69.276 68.868 0.115 0.000 1.087 121 T HN 0.272 nan 8.240 nan 0.000 0.512 122 T N 1.415 116.139 114.554 0.284 0.000 2.993 122 T HA 0.532 4.882 4.350 -0.001 0.000 0.312 122 T C -2.001 173.006 174.700 0.512 0.000 1.115 122 T CA -0.678 61.633 62.100 0.351 0.000 1.027 122 T CB 1.531 70.593 68.868 0.323 0.000 1.116 122 T HN 0.221 nan 8.240 nan 0.000 0.464 123 W N 2.028 123.414 121.300 0.142 0.000 2.706 123 W HA 0.785 5.445 4.660 -0.001 0.000 0.346 123 W C -0.928 175.726 176.519 0.225 0.000 1.071 123 W CA -1.483 55.914 57.345 0.085 0.000 1.206 123 W CB 1.042 30.567 29.460 0.108 0.000 1.413 123 W HN 0.571 nan 8.180 nan 0.000 0.542 124 F N 2.086 122.121 119.950 0.141 0.000 2.547 124 F HA 0.558 5.085 4.527 -0.000 0.000 0.316 124 F C -1.442 174.333 175.800 -0.041 0.000 1.121 124 F CA -0.929 57.163 58.000 0.154 0.000 0.911 124 F CB 1.085 40.180 39.000 0.159 0.000 1.179 124 F HN 0.269 nan 8.300 nan 0.000 0.443 125 W N 4.366 125.649 121.300 -0.029 0.000 2.819 125 W HA 0.400 5.060 4.660 -0.000 0.000 0.337 125 W C -1.200 175.307 176.519 -0.020 0.000 1.077 125 W CA -0.660 56.714 57.345 0.049 0.000 1.226 125 W CB 1.369 30.835 29.460 0.010 0.000 1.419 125 W HN 0.258 nan 8.180 nan 0.000 0.502 126 D N 2.022 122.614 120.400 0.319 0.000 2.317 126 D HA 0.415 5.054 4.640 -0.001 0.000 0.234 126 D C -0.720 175.678 176.300 0.162 0.000 1.112 126 D CA -0.192 53.938 54.000 0.216 0.000 0.840 126 D CB 1.650 42.569 40.800 0.198 0.000 1.078 126 D HN -0.026 nan 8.370 nan 0.000 0.486 127 V N 1.859 121.821 119.914 0.080 0.000 2.459 127 V HA 0.423 4.543 4.120 -0.001 0.000 0.295 127 V C 0.365 176.469 176.094 0.017 0.000 1.029 127 V CA -0.662 61.664 62.300 0.042 0.000 0.874 127 V CB 1.900 33.715 31.823 -0.014 0.000 0.985 127 V HN 0.391 nan 8.190 nan 0.000 0.438 128 S N 4.936 120.655 115.700 0.032 0.000 2.451 128 S HA 0.781 5.250 4.470 -0.001 0.000 0.301 128 S C -0.669 173.951 174.600 0.033 0.000 1.116 128 S CA -0.446 57.775 58.200 0.035 0.000 1.093 128 S CB 1.097 64.332 63.200 0.059 0.000 1.017 128 S HN 0.490 nan 8.310 nan 0.000 0.482 129 L N 4.044 125.290 121.223 0.039 0.000 2.343 129 L HA 0.560 4.900 4.340 -0.001 0.000 0.278 129 L C 0.188 177.128 176.870 0.117 0.000 0.996 129 L CA -0.293 54.602 54.840 0.092 0.000 0.831 129 L CB 1.225 43.392 42.059 0.179 0.000 1.232 129 L HN 0.457 nan 8.230 nan 0.000 0.413 130 R N 0.643 121.211 120.500 0.115 0.000 2.873 130 R HA 0.603 4.943 4.340 -0.001 0.000 0.264 130 R C -1.007 175.372 176.300 0.133 0.000 1.026 130 R CA -1.103 55.067 56.100 0.117 0.000 1.002 130 R CB 1.654 32.005 30.300 0.085 0.000 1.174 130 R HN 0.639 nan 8.270 nan 0.000 0.488 131 D N -0.729 119.747 120.400 0.128 0.000 2.506 131 D HA 0.064 4.704 4.640 -0.001 0.000 0.272 131 D C 0.114 176.477 176.300 0.105 0.000 1.214 131 D CA -0.530 53.547 54.000 0.129 0.000 1.067 131 D CB 0.379 41.254 40.800 0.125 0.000 1.117 131 D HN 0.273 nan 8.370 nan 0.000 0.578 132 D N -0.859 119.608 120.400 0.112 0.000 2.218 132 D HA -0.052 4.588 4.640 -0.001 0.000 0.204 132 D C 1.647 177.985 176.300 0.062 0.000 0.976 132 D CA 1.431 55.486 54.000 0.092 0.000 0.853 132 D CB -0.354 40.523 40.800 0.129 0.000 0.939 132 D HN 0.524 nan 8.370 nan 0.000 0.481 133 A N -0.533 122.326 122.820 0.065 0.000 2.238 133 A HA 0.389 4.709 4.320 -0.001 0.000 0.208 133 A C 1.839 179.451 177.584 0.048 0.000 1.177 133 A CA 1.138 53.206 52.037 0.051 0.000 0.804 133 A CB -0.145 18.887 19.000 0.052 0.000 0.823 133 A HN 0.246 nan 8.150 nan 0.000 0.482 134 G N -0.773 108.060 108.800 0.054 0.000 2.176 134 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.253 134 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.253 134 G C 0.349 175.285 174.900 0.061 0.000 0.979 134 G CA 0.212 45.343 45.100 0.051 0.000 0.641 134 G HN 0.649 nan 8.290 nan 0.000 0.530 135 R N -0.513 120.029 120.500 0.070 0.000 2.594 135 R HA 0.462 4.802 4.340 -0.001 0.000 0.272 135 R C 0.308 176.669 176.300 0.101 0.000 1.074 135 R CA -0.628 55.519 56.100 0.079 0.000 1.105 135 R CB 0.685 31.033 30.300 0.081 0.000 1.008 135 R HN 0.203 nan 8.270 nan 0.000 0.472 136 L N 2.954 124.247 121.223 0.116 0.000 2.407 136 L HA 0.073 4.413 4.340 -0.001 0.000 0.282 136 L C 0.081 177.075 176.870 0.206 0.000 1.110 136 L CA 0.259 55.196 54.840 0.161 0.000 0.863 136 L CB 0.444 42.617 42.059 0.189 0.000 1.207 136 L HN 0.759 nan 8.230 nan 0.000 0.454 137 C N 3.670 123.049 119.300 0.132 0.000 2.611 137 C HA 0.716 5.176 4.460 -0.001 0.000 0.282 137 C C 1.012 175.904 174.990 -0.164 0.000 1.321 137 C CA 0.174 59.237 59.018 0.075 0.000 1.747 137 C CB -0.964 26.851 27.740 0.126 0.000 2.124 137 C HN 0.911 nan 8.230 nan 0.000 0.531 138 A N -0.092 122.570 122.820 -0.263 0.000 2.612 138 A HA 0.698 5.017 4.320 -0.001 0.000 0.293 138 A C -1.215 176.108 177.584 -0.434 0.000 1.075 138 A CA -0.149 51.514 52.037 -0.623 0.000 0.680 138 A CB 0.838 19.423 19.000 -0.691 0.000 1.279 138 A HN 0.676 nan 8.150 nan 0.000 0.411 139 V N -1.692 117.870 119.914 -0.587 0.000 3.007 139 V HA 0.968 5.088 4.120 -0.001 0.000 0.311 139 V C -0.322 175.572 176.094 -0.332 0.000 1.120 139 V CA -0.303 61.816 62.300 -0.302 0.000 0.980 139 V CB 1.511 33.249 31.823 -0.143 0.000 1.033 139 V HN 1.679 nan 8.190 nan 0.000 0.429 140 S N 1.691 117.279 115.700 -0.187 0.000 2.571 140 S HA 0.667 5.136 4.470 -0.001 0.000 0.284 140 S C -0.530 174.009 174.600 -0.101 0.000 1.128 140 S CA -0.346 57.749 58.200 -0.174 0.000 0.970 140 S CB 1.852 64.977 63.200 -0.126 0.000 1.039 140 S HN 1.056 nan 8.310 nan 0.000 0.485 141 S N 5.415 121.057 115.700 -0.096 0.000 2.422 141 S HA 0.492 4.962 4.470 -0.001 0.000 0.298 141 S C -0.439 174.002 174.600 -0.266 0.000 1.118 141 S CA -0.616 57.539 58.200 -0.075 0.000 1.083 141 S CB 0.432 63.744 63.200 0.186 0.000 0.971 141 S HN 0.687 nan 8.310 nan 0.000 0.478 142 M N 2.798 122.117 119.600 -0.469 0.000 2.227 142 M HA 0.369 4.849 4.480 -0.001 0.000 0.335 142 M C 0.011 175.979 176.300 -0.553 0.000 1.053 142 M CA -0.374 54.715 55.300 -0.353 0.000 0.973 142 M CB 1.411 33.926 32.600 -0.141 0.000 1.623 142 M HN 0.502 nan 8.290 nan 0.000 0.434 143 S N 4.576 120.110 115.700 -0.277 0.000 2.456 143 S HA 0.699 5.169 4.470 -0.001 0.000 0.316 143 S C -0.723 173.921 174.600 0.073 0.000 1.089 143 S CA -0.698 57.463 58.200 -0.065 0.000 1.101 143 S CB 0.443 63.714 63.200 0.118 0.000 0.995 143 S HN 0.502 nan 8.310 nan 0.000 0.468 144 I N 4.218 124.892 120.570 0.173 0.000 2.362 144 I HA 0.434 4.604 4.170 -0.001 0.000 0.289 144 I C 0.647 176.847 176.117 0.139 0.000 0.994 144 I CA -0.880 60.506 61.300 0.142 0.000 1.158 144 I CB 0.608 38.707 38.000 0.165 0.000 1.315 144 I HN 0.692 nan 8.210 nan 0.000 0.451 145 A N 6.679 129.549 122.820 0.084 0.000 2.401 145 A HA 0.578 4.897 4.320 -0.001 0.000 0.259 145 A C -0.173 177.429 177.584 0.029 0.000 1.103 145 A CA -0.271 51.813 52.037 0.077 0.000 0.789 145 A CB 0.605 19.641 19.000 0.059 0.000 1.035 145 A HN 0.500 nan 8.150 nan 0.000 0.491 146 V N 4.575 124.509 119.914 0.035 0.000 2.448 146 V HA 0.641 4.760 4.120 -0.001 0.000 0.295 146 V C -0.121 175.975 176.094 0.004 0.000 1.025 146 V CA -0.612 61.672 62.300 -0.027 0.000 0.859 146 V CB 1.405 33.197 31.823 -0.052 0.000 0.988 146 V HN 1.038 nan 8.190 nan 0.000 0.431 147 R N 4.178 124.669 120.500 -0.014 0.000 2.781 147 R HA 0.528 4.868 4.340 -0.001 0.000 0.269 147 R C -3.127 173.163 176.300 -0.017 0.000 1.025 147 R CA -2.115 53.984 56.100 -0.001 0.000 0.914 147 R CB 1.975 32.279 30.300 0.007 0.000 1.236 147 R HN 0.293 nan 8.270 nan 0.000 0.465 148 P HA 0.201 nan 4.420 nan 0.000 0.280 148 P C -0.452 176.831 177.300 -0.028 0.000 1.244 148 P CA -0.310 62.776 63.100 -0.024 0.000 0.784 148 P CB 0.469 32.161 31.700 -0.014 0.000 0.913 149 R N 3.143 123.614 120.500 -0.047 0.000 2.502 149 R HA 0.028 4.367 4.340 -0.001 0.000 0.292 149 R C 1.620 177.906 176.300 -0.024 0.000 0.998 149 R CA 0.195 56.271 56.100 -0.041 0.000 1.056 149 R CB 0.332 30.589 30.300 -0.073 0.000 0.939 149 R HN 0.489 nan 8.270 nan 0.000 0.411 150 R N 1.177 121.671 120.500 -0.010 0.000 2.152 150 R HA -0.121 4.219 4.340 -0.001 0.000 0.232 150 R C 0.194 176.492 176.300 -0.005 0.000 1.117 150 R CA 1.376 57.473 56.100 -0.004 0.000 0.981 150 R CB -0.115 30.187 30.300 0.003 0.000 0.870 150 R HN 0.693 nan 8.270 nan 0.000 0.451 151 D N 0.000 120.396 120.400 -0.006 0.000 6.856 151 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 151 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 151 D CB 0.000 40.806 40.800 0.011 0.000 0.688 151 D HN 0.000 nan 8.370 nan 0.000 0.683