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 2afg_1_A DATA FIRST_RESID 10 DATA SEQUENCE KPKLLYCSNG GHFLRILPDG TVDGTRDRSD QHIQLQLSAE SVGEVYIKST DATA SEQUENCE ETGQYLAMDT DGLLYGSQTP NEECLFLERL EENHYNTYIS KKHAEKNWFV DATA SEQUENCE GLKKNGSCKR GPRTHYGQKA ILFLPLPVS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.604 176.600 0.006 0.000 0.988 10 K CA 0.000 56.291 56.287 0.006 0.000 0.838 10 K CB 0.000 32.503 32.500 0.004 0.000 1.064 11 P HA 0.670 nan 4.420 nan 0.000 0.274 11 P C -0.858 176.438 177.300 -0.007 0.000 1.237 11 P CA -0.351 62.742 63.100 -0.011 0.000 0.793 11 P CB 0.789 32.473 31.700 -0.027 0.000 0.977 12 K N 0.017 120.415 120.400 -0.004 0.000 2.409 12 K HA 0.636 4.954 4.320 -0.004 0.000 0.252 12 K C -0.920 175.683 176.600 0.005 0.000 1.036 12 K CA -0.669 55.624 56.287 0.010 0.000 0.871 12 K CB 1.461 33.986 32.500 0.042 0.000 1.374 12 K HN 0.275 nan 8.250 nan 0.000 0.459 13 L N 2.426 123.668 121.223 0.032 0.000 2.322 13 L HA 0.484 4.822 4.340 -0.004 0.000 0.281 13 L C -0.881 176.116 176.870 0.211 0.000 1.014 13 L CA -0.796 54.081 54.840 0.062 0.000 0.815 13 L CB 0.956 42.986 42.059 -0.049 0.000 1.247 13 L HN 0.327 nan 8.230 nan 0.000 0.421 14 L N 4.125 125.498 121.223 0.251 0.000 2.264 14 L HA 0.341 4.678 4.340 -0.004 0.000 0.287 14 L C -0.728 176.488 176.870 0.578 0.000 1.039 14 L CA -0.458 54.573 54.840 0.318 0.000 0.829 14 L CB 0.546 42.622 42.059 0.029 0.000 1.211 14 L HN 0.468 nan 8.230 nan 0.000 0.427 15 Y N 3.642 124.229 120.300 0.478 0.000 2.320 15 Y HA 0.305 4.854 4.550 -0.001 0.000 0.334 15 Y C -0.150 175.925 175.900 0.292 0.000 1.055 15 Y CA -0.483 57.820 58.100 0.340 0.000 1.143 15 Y CB 1.360 39.963 38.460 0.238 0.000 1.193 15 Y HN 0.574 nan 8.280 nan 0.000 0.477 16 C N 7.108 126.182 119.300 -0.377 0.000 2.239 16 C HA 0.252 4.709 4.460 -0.004 0.000 0.325 16 C C 1.517 175.999 174.990 -0.847 0.000 1.231 16 C CA 0.170 58.825 59.018 -0.605 0.000 1.652 16 C CB -1.303 26.154 27.740 -0.473 0.000 2.284 16 C HN 1.102 nan 8.230 nan 0.000 0.499 17 S N 4.537 119.891 115.700 -0.576 0.000 2.407 17 S HA -0.240 4.228 4.470 -0.004 0.000 0.235 17 S C 1.739 176.112 174.600 -0.378 0.000 1.036 17 S CA 2.062 60.029 58.200 -0.388 0.000 1.013 17 S CB -0.525 62.449 63.200 -0.378 0.000 0.820 17 S HN 0.887 nan 8.310 nan 0.000 0.476 18 N N 2.625 121.091 118.700 -0.390 0.000 2.007 18 N HA -0.066 4.672 4.740 -0.004 0.000 0.197 18 N C 1.625 177.011 175.510 -0.207 0.000 1.050 18 N CA 2.179 55.066 53.050 -0.271 0.000 0.856 18 N CB -1.037 37.298 38.487 -0.253 0.000 1.050 18 N HN 0.513 nan 8.380 nan 0.000 0.423 19 G N -2.822 105.873 108.800 -0.176 0.000 3.159 19 G HA2 0.335 4.292 3.960 -0.004 0.000 0.232 19 G HA3 0.335 4.292 3.960 -0.004 0.000 0.232 19 G C 0.521 175.067 174.900 -0.590 0.000 1.116 19 G CA 0.272 45.258 45.100 -0.191 0.000 0.767 19 G HN 0.700 nan 8.290 nan 0.000 0.547 20 G N 0.183 108.596 108.800 -0.644 0.000 2.256 20 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.272 20 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.272 20 G C -0.167 174.227 174.900 -0.844 0.000 1.076 20 G CA 0.176 44.789 45.100 -0.811 0.000 0.882 20 G HN 0.739 nan 8.290 nan 0.000 0.497 21 H N -1.602 117.075 119.070 -0.656 0.000 2.616 21 H HA 0.724 5.278 4.556 -0.004 0.000 0.353 21 H C -0.306 174.756 175.328 -0.442 0.000 1.170 21 H CA -0.733 55.051 56.048 -0.439 0.000 1.212 21 H CB 1.028 30.674 29.762 -0.194 0.000 1.653 21 H HN 0.127 nan 8.280 nan 0.000 0.537 22 F N 1.178 121.276 119.950 0.245 0.000 2.436 22 F HA 0.205 4.729 4.527 -0.005 0.000 0.340 22 F C -0.119 175.781 175.800 0.167 0.000 1.113 22 F CA -0.960 57.174 58.000 0.223 0.000 1.022 22 F CB 0.822 39.938 39.000 0.192 0.000 1.128 22 F HN 0.272 nan 8.300 nan 0.000 0.466 23 L N 4.872 126.292 121.223 0.329 0.000 2.534 23 L HA 0.188 4.525 4.340 -0.004 0.000 0.271 23 L C 0.065 177.005 176.870 0.116 0.000 1.178 23 L CA 0.611 55.541 54.840 0.151 0.000 0.907 23 L CB -0.059 41.981 42.059 -0.032 0.000 1.164 23 L HN 0.696 nan 8.230 nan 0.000 0.482 24 R N 5.857 126.410 120.500 0.088 0.000 2.628 24 R HA 0.629 4.966 4.340 -0.004 0.000 0.288 24 R C -1.527 174.797 176.300 0.040 0.000 0.980 24 R CA -0.697 55.454 56.100 0.084 0.000 0.891 24 R CB 1.186 31.556 30.300 0.118 0.000 1.188 24 R HN 0.694 nan 8.270 nan 0.000 0.450 25 I N 6.376 126.971 120.570 0.042 0.000 2.410 25 I HA 0.275 4.442 4.170 -0.004 0.000 0.286 25 I C -0.384 175.722 176.117 -0.017 0.000 1.009 25 I CA -0.854 60.455 61.300 0.014 0.000 1.111 25 I CB 1.628 39.633 38.000 0.008 0.000 1.262 25 I HN 0.444 nan 8.210 nan 0.000 0.443 26 L N 7.474 128.650 121.223 -0.077 0.000 2.421 26 L HA 0.383 4.720 4.340 -0.004 0.000 0.263 26 L C -1.366 175.423 176.870 -0.135 0.000 1.122 26 L CA -1.453 53.256 54.840 -0.218 0.000 0.804 26 L CB 0.560 42.499 42.059 -0.200 0.000 1.150 26 L HN 0.350 nan 8.230 nan 0.000 0.457 27 P HA -0.105 nan 4.420 nan 0.000 0.239 27 P C 0.195 177.481 177.300 -0.023 0.000 1.184 27 P CA 0.676 63.744 63.100 -0.054 0.000 0.760 27 P CB -0.105 31.577 31.700 -0.030 0.000 0.884 28 D N -1.785 118.594 120.400 -0.036 0.000 2.328 28 D HA 0.131 4.769 4.640 -0.004 0.000 0.221 28 D C 1.459 177.772 176.300 0.020 0.000 1.072 28 D CA 0.274 54.269 54.000 -0.009 0.000 0.850 28 D CB -0.697 40.091 40.800 -0.020 0.000 0.922 28 D HN 0.186 nan 8.370 nan 0.000 0.516 29 G N -0.567 108.256 108.800 0.038 0.000 2.195 29 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.246 29 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.246 29 G C 0.455 175.417 174.900 0.103 0.000 0.984 29 G CA 0.276 45.435 45.100 0.098 0.000 0.633 29 G HN 0.462 nan 8.290 nan 0.000 0.525 30 T N 0.811 115.393 114.554 0.047 0.000 2.907 30 T HA 0.510 4.857 4.350 -0.004 0.000 0.298 30 T C 0.133 174.852 174.700 0.031 0.000 1.017 30 T CA 0.263 62.387 62.100 0.040 0.000 1.118 30 T CB 2.308 71.182 68.868 0.010 0.000 0.948 30 T HN 0.640 nan 8.240 nan 0.000 0.531 31 V N 4.583 124.522 119.914 0.041 0.000 2.443 31 V HA 0.516 4.633 4.120 -0.004 0.000 0.293 31 V C -0.513 175.590 176.094 0.015 0.000 1.021 31 V CA -0.856 61.459 62.300 0.026 0.000 0.848 31 V CB 1.578 33.420 31.823 0.032 0.000 0.998 31 V HN 1.076 nan 8.190 nan 0.000 0.424 32 D N 3.317 123.721 120.400 0.007 0.000 3.158 32 D HA 0.684 5.322 4.640 -0.004 0.000 0.314 32 D C -0.107 176.188 176.300 -0.007 0.000 1.308 32 D CA -0.397 53.594 54.000 -0.015 0.000 1.001 32 D CB 1.633 42.415 40.800 -0.031 0.000 1.389 32 D HN 0.665 nan 8.370 nan 0.000 0.595 33 G N -1.544 107.214 108.800 -0.069 0.000 2.542 33 G HA2 0.524 4.481 3.960 -0.004 0.000 0.311 33 G HA3 0.524 4.481 3.960 -0.004 0.000 0.311 33 G C -1.295 173.629 174.900 0.039 0.000 1.298 33 G CA -0.533 44.551 45.100 -0.027 0.000 0.973 33 G HN 0.461 nan 8.290 nan 0.000 0.487 34 T N 0.000 114.689 114.554 0.225 0.000 2.893 34 T HA 0.409 4.757 4.350 -0.004 0.000 0.291 34 T C 0.998 175.923 174.700 0.375 0.000 1.028 34 T CA -0.662 61.610 62.100 0.287 0.000 0.995 34 T CB 1.601 70.614 68.868 0.241 0.000 1.051 34 T HN 0.416 nan 8.240 nan 0.000 0.470 35 R N 1.195 121.871 120.500 0.294 0.000 2.276 35 R HA 0.092 4.429 4.340 -0.004 0.000 0.196 35 R C -0.034 176.489 176.300 0.371 0.000 0.961 35 R CA 0.019 56.231 56.100 0.188 0.000 1.024 35 R CB 0.189 30.512 30.300 0.039 0.000 0.940 35 R HN 0.503 nan 8.270 nan 0.000 0.480 36 D N 1.268 121.869 120.400 0.334 0.000 2.383 36 D HA -0.032 4.605 4.640 -0.004 0.000 0.245 36 D C 0.923 177.367 176.300 0.241 0.000 1.263 36 D CA 0.091 54.245 54.000 0.256 0.000 0.936 36 D CB 0.578 41.470 40.800 0.154 0.000 1.053 36 D HN -0.046 nan 8.370 nan 0.000 0.507 37 R N 2.110 122.751 120.500 0.235 0.000 2.249 37 R HA -0.152 4.186 4.340 -0.004 0.000 0.230 37 R C 1.521 177.727 176.300 -0.156 0.000 1.121 37 R CA 1.586 57.593 56.100 -0.156 0.000 0.997 37 R CB 0.075 30.359 30.300 -0.028 0.000 0.867 37 R HN 0.360 nan 8.270 nan 0.000 0.465 38 S N -0.703 114.977 115.700 -0.033 0.000 2.575 38 S HA -0.028 4.439 4.470 -0.004 0.000 0.215 38 S C 0.333 174.911 174.600 -0.038 0.000 0.966 38 S CA -0.347 57.828 58.200 -0.041 0.000 0.911 38 S CB 0.038 63.229 63.200 -0.014 0.000 0.780 38 S HN 0.294 nan 8.310 nan 0.000 0.514 39 D N 1.319 121.711 120.400 -0.012 0.000 2.424 39 D HA 0.230 4.867 4.640 -0.004 0.000 0.244 39 D C 1.294 177.555 176.300 -0.065 0.000 1.134 39 D CA 0.735 54.741 54.000 0.009 0.000 0.881 39 D CB 1.379 42.237 40.800 0.097 0.000 1.191 39 D HN 0.426 nan 8.370 nan 0.000 0.445 40 Q N 3.075 122.783 119.800 -0.153 0.000 2.230 40 Q HA -0.142 4.196 4.340 -0.004 0.000 0.202 40 Q C 1.500 177.292 176.000 -0.346 0.000 0.963 40 Q CA 1.592 57.218 55.803 -0.295 0.000 0.866 40 Q CB -0.926 27.556 28.738 -0.427 0.000 0.931 40 Q HN 0.805 nan 8.270 nan 0.000 0.452 41 H N -0.288 118.774 119.070 -0.013 0.000 2.555 41 H HA 0.347 4.900 4.556 -0.004 0.000 0.283 41 H C 1.346 176.668 175.328 -0.009 0.000 1.037 41 H CA 0.562 56.603 56.048 -0.012 0.000 1.169 41 H CB -0.094 29.669 29.762 0.002 0.000 1.375 41 H HN 0.732 nan 8.280 nan 0.000 0.582 42 I N -2.534 118.059 120.570 0.038 0.000 4.082 42 I HA 0.173 4.340 4.170 -0.004 0.000 0.337 42 I C -0.271 175.832 176.117 -0.023 0.000 1.352 42 I CA -0.410 60.909 61.300 0.033 0.000 1.097 42 I CB 0.257 38.282 38.000 0.043 0.000 1.048 42 I HN -0.034 nan 8.210 nan 0.000 0.393 43 Q N 3.049 122.819 119.800 -0.050 0.000 2.296 43 Q HA 0.687 5.024 4.340 -0.004 0.000 0.257 43 Q C -1.103 174.865 176.000 -0.053 0.000 0.942 43 Q CA -0.370 55.396 55.803 -0.061 0.000 0.939 43 Q CB 2.057 30.748 28.738 -0.078 0.000 1.198 43 Q HN 0.362 nan 8.270 nan 0.000 0.429 44 L N 1.189 122.383 121.223 -0.049 0.000 2.354 44 L HA 0.460 4.797 4.340 -0.004 0.000 0.264 44 L C -0.391 176.452 176.870 -0.046 0.000 1.008 44 L CA -0.966 53.839 54.840 -0.059 0.000 0.819 44 L CB 1.780 43.793 42.059 -0.076 0.000 1.339 44 L HN 0.525 nan 8.230 nan 0.000 0.420 45 Q N 2.263 122.033 119.800 -0.051 0.000 2.347 45 Q HA 0.478 4.816 4.340 -0.004 0.000 0.262 45 Q C -1.765 174.240 176.000 0.009 0.000 0.980 45 Q CA -0.735 55.054 55.803 -0.022 0.000 0.867 45 Q CB 1.621 30.342 28.738 -0.029 0.000 1.242 45 Q HN 0.596 nan 8.270 nan 0.000 0.453 46 L N 2.981 124.224 121.223 0.034 0.000 2.278 46 L HA 0.309 4.647 4.340 -0.004 0.000 0.287 46 L C -0.050 176.886 176.870 0.111 0.000 1.072 46 L CA 0.252 55.137 54.840 0.074 0.000 0.819 46 L CB 1.584 43.685 42.059 0.070 0.000 1.176 46 L HN 0.555 nan 8.230 nan 0.000 0.435 47 S N 2.217 118.022 115.700 0.175 0.000 2.451 47 S HA 0.739 5.206 4.470 -0.004 0.000 0.301 47 S C -0.055 174.653 174.600 0.180 0.000 1.116 47 S CA -0.690 57.630 58.200 0.199 0.000 1.093 47 S CB 1.358 64.731 63.200 0.289 0.000 1.017 47 S HN 0.629 nan 8.310 nan 0.000 0.482 48 A N 3.324 126.219 122.820 0.124 0.000 2.279 48 A HA 0.450 4.767 4.320 -0.004 0.000 0.306 48 A C 0.863 178.481 177.584 0.056 0.000 1.300 48 A CA -0.349 51.734 52.037 0.077 0.000 0.925 48 A CB 0.205 19.241 19.000 0.060 0.000 1.152 48 A HN 0.776 nan 8.150 nan 0.000 0.544 49 E N 1.432 121.619 120.200 -0.022 0.000 2.011 49 E HA -0.001 4.347 4.350 -0.004 0.000 0.191 49 E C 1.533 178.113 176.600 -0.033 0.000 0.979 49 E CA 1.495 57.867 56.400 -0.046 0.000 0.822 49 E CB -0.150 29.414 29.700 -0.226 0.000 0.782 49 E HN 0.711 nan 8.360 nan 0.000 0.459 50 S N -1.090 114.573 115.700 -0.060 0.000 2.667 50 S HA 0.395 4.863 4.470 -0.004 0.000 0.292 50 S C -0.172 174.415 174.600 -0.022 0.000 1.108 50 S CA -0.732 57.445 58.200 -0.037 0.000 0.992 50 S CB 0.693 63.863 63.200 -0.050 0.000 1.269 50 S HN -0.053 nan 8.310 nan 0.000 0.528 51 V N 1.269 121.172 119.914 -0.018 0.000 2.530 51 V HA 0.550 4.668 4.120 -0.004 0.000 0.282 51 V C 1.444 177.532 176.094 -0.009 0.000 1.048 51 V CA 1.152 63.448 62.300 -0.007 0.000 0.997 51 V CB 0.011 31.830 31.823 -0.005 0.000 0.987 51 V HN 1.477 nan 8.190 nan 0.000 0.477 52 G N 4.360 113.163 108.800 0.005 0.000 2.184 52 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.264 52 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.264 52 G C 0.040 174.951 174.900 0.017 0.000 0.975 52 G CA 0.386 45.492 45.100 0.011 0.000 0.642 52 G HN 0.675 nan 8.290 nan 0.000 0.536 53 E N -0.605 119.595 120.200 0.000 0.000 2.227 53 E HA 0.694 5.041 4.350 -0.004 0.000 0.268 53 E C 0.035 176.628 176.600 -0.011 0.000 0.907 53 E CA -0.483 55.903 56.400 -0.022 0.000 0.786 53 E CB 2.915 32.555 29.700 -0.099 0.000 1.191 53 E HN 0.883 nan 8.360 nan 0.000 0.411 54 V N -0.871 119.050 119.914 0.012 0.000 3.206 54 V HA 0.529 4.646 4.120 -0.004 0.000 0.305 54 V C -1.806 174.313 176.094 0.041 0.000 1.257 54 V CA -0.908 61.420 62.300 0.046 0.000 1.057 54 V CB 1.484 33.408 31.823 0.169 0.000 1.075 54 V HN 0.572 nan 8.190 nan 0.000 0.443 55 Y N 1.280 121.686 120.300 0.176 0.000 2.352 55 Y HA 0.793 5.340 4.550 -0.005 0.000 0.339 55 Y C -0.081 175.924 175.900 0.175 0.000 0.992 55 Y CA -1.415 56.817 58.100 0.221 0.000 1.100 55 Y CB 1.894 40.492 38.460 0.229 0.000 1.192 55 Y HN 0.614 nan 8.280 nan 0.000 0.458 56 I N 4.587 125.382 120.570 0.374 0.000 2.355 56 I HA 0.342 4.510 4.170 -0.004 0.000 0.288 56 I C -0.670 175.468 176.117 0.035 0.000 0.999 56 I CA -0.539 60.823 61.300 0.104 0.000 1.163 56 I CB 1.074 39.014 38.000 -0.099 0.000 1.316 56 I HN 0.449 nan 8.210 nan 0.000 0.454 57 K N 4.766 125.120 120.400 -0.077 0.000 2.378 57 K HA 0.564 4.882 4.320 -0.004 0.000 0.252 57 K C -0.601 175.889 176.600 -0.183 0.000 0.931 57 K CA -0.584 55.550 56.287 -0.254 0.000 0.794 57 K CB 1.943 34.131 32.500 -0.519 0.000 1.181 57 K HN 0.399 nan 8.250 nan 0.000 0.425 58 S N 1.853 117.444 115.700 -0.183 0.000 2.510 58 S HA -0.000 4.467 4.470 -0.004 0.000 0.279 58 S C 1.072 175.605 174.600 -0.112 0.000 1.284 58 S CA 0.093 58.229 58.200 -0.106 0.000 1.059 58 S CB 0.338 63.505 63.200 -0.054 0.000 0.901 58 S HN 0.774 nan 8.310 nan 0.000 0.491 59 T N 2.060 116.563 114.554 -0.085 0.000 2.995 59 T HA 0.031 4.379 4.350 -0.004 0.000 0.269 59 T C 1.329 175.987 174.700 -0.069 0.000 1.091 59 T CA 0.816 62.868 62.100 -0.079 0.000 1.128 59 T CB -0.171 68.657 68.868 -0.067 0.000 0.891 59 T HN 0.576 nan 8.240 nan 0.000 0.492 60 E N 1.783 121.947 120.200 -0.061 0.000 2.060 60 E HA 0.004 4.351 4.350 -0.004 0.000 0.189 60 E C 2.396 178.989 176.600 -0.013 0.000 0.974 60 E CA 1.754 58.123 56.400 -0.050 0.000 0.808 60 E CB -0.294 29.359 29.700 -0.078 0.000 0.768 60 E HN 0.775 nan 8.360 nan 0.000 0.453 61 T N -4.364 110.192 114.554 0.004 0.000 3.001 61 T HA 0.319 4.667 4.350 -0.004 0.000 0.251 61 T C 1.517 176.193 174.700 -0.039 0.000 1.040 61 T CA 0.491 62.597 62.100 0.009 0.000 0.985 61 T CB 0.571 69.467 68.868 0.047 0.000 1.011 61 T HN 0.248 nan 8.240 nan 0.000 0.509 62 G N 1.323 110.064 108.800 -0.098 0.000 2.189 62 G HA2 -0.285 3.673 3.960 -0.004 0.000 0.267 62 G HA3 -0.285 3.673 3.960 -0.004 0.000 0.267 62 G C -0.071 174.672 174.900 -0.262 0.000 0.975 62 G CA 0.265 45.263 45.100 -0.170 0.000 0.644 62 G HN 0.677 nan 8.290 nan 0.000 0.537 63 Q N -0.781 118.915 119.800 -0.173 0.000 2.373 63 Q HA 0.530 4.867 4.340 -0.004 0.000 0.255 63 Q C -0.413 175.412 176.000 -0.292 0.000 0.980 63 Q CA -0.145 55.586 55.803 -0.120 0.000 0.882 63 Q CB 0.517 29.250 28.738 -0.008 0.000 1.249 63 Q HN 0.442 nan 8.270 nan 0.000 0.438 64 Y N 0.764 121.053 120.300 -0.020 0.000 2.387 64 Y HA 0.315 4.862 4.550 -0.004 0.000 0.336 64 Y C -0.251 175.638 175.900 -0.017 0.000 1.067 64 Y CA -0.922 57.169 58.100 -0.016 0.000 1.114 64 Y CB 1.013 39.456 38.460 -0.029 0.000 1.208 64 Y HN 0.491 nan 8.280 nan 0.000 0.458 65 L N 3.304 124.634 121.223 0.178 0.000 2.319 65 L HA 0.726 5.063 4.340 -0.004 0.000 0.280 65 L C -0.414 176.586 176.870 0.216 0.000 1.099 65 L CA 0.198 55.094 54.840 0.094 0.000 0.828 65 L CB -0.170 41.882 42.059 -0.012 0.000 1.150 65 L HN 0.701 nan 8.230 nan 0.000 0.442 66 A N 6.190 128.941 122.820 -0.115 0.000 2.527 66 A HA 0.745 5.062 4.320 -0.004 0.000 0.293 66 A C -1.115 176.328 177.584 -0.235 0.000 1.117 66 A CA -0.748 51.176 52.037 -0.189 0.000 0.723 66 A CB 1.540 20.281 19.000 -0.432 0.000 1.313 66 A HN 0.762 nan 8.150 nan 0.000 0.411 67 M N 2.306 121.954 119.600 0.080 0.000 2.243 67 M HA 0.372 4.850 4.480 -0.004 0.000 0.324 67 M C -0.848 175.718 176.300 0.443 0.000 1.031 67 M CA -0.692 54.783 55.300 0.291 0.000 0.949 67 M CB 1.161 34.001 32.600 0.399 0.000 1.615 67 M HN 0.971 nan 8.290 nan 0.000 0.430 68 D N 2.579 123.297 120.400 0.531 0.000 2.393 68 D HA 0.043 4.681 4.640 -0.004 0.000 0.246 68 D C 1.009 177.490 176.300 0.301 0.000 1.275 68 D CA 0.153 54.391 54.000 0.396 0.000 0.979 68 D CB 0.163 41.087 40.800 0.207 0.000 1.101 68 D HN 0.726 nan 8.370 nan 0.000 0.505 69 T N -3.644 111.056 114.554 0.244 0.000 3.007 69 T HA -0.106 4.241 4.350 -0.004 0.000 0.270 69 T C 0.549 175.390 174.700 0.235 0.000 1.107 69 T CA 0.812 63.052 62.100 0.233 0.000 1.118 69 T CB -0.259 68.729 68.868 0.199 0.000 0.889 69 T HN 0.300 nan 8.240 nan 0.000 0.506 70 D N 0.993 121.483 120.400 0.150 0.000 2.340 70 D HA 0.308 4.946 4.640 -0.004 0.000 0.217 70 D C 1.647 177.872 176.300 -0.126 0.000 1.081 70 D CA 0.569 54.597 54.000 0.048 0.000 0.842 70 D CB -0.175 40.638 40.800 0.022 0.000 0.934 70 D HN 0.555 nan 8.370 nan 0.000 0.511 71 G N 0.676 109.427 108.800 -0.082 0.000 2.162 71 G HA2 -0.265 3.692 3.960 -0.004 0.000 0.260 71 G HA3 -0.265 3.692 3.960 -0.004 0.000 0.260 71 G C 0.088 174.956 174.900 -0.053 0.000 0.976 71 G CA -0.164 44.773 45.100 -0.271 0.000 0.655 71 G HN 0.287 nan 8.290 nan 0.000 0.533 72 L N 0.964 122.219 121.223 0.053 0.000 2.349 72 L HA 0.622 4.960 4.340 -0.004 0.000 0.275 72 L C 0.833 177.840 176.870 0.229 0.000 1.115 72 L CA -0.699 54.204 54.840 0.106 0.000 0.820 72 L CB 0.947 43.062 42.059 0.093 0.000 1.135 72 L HN 0.188 nan 8.230 nan 0.000 0.445 73 L N 6.226 127.556 121.223 0.178 0.000 2.371 73 L HA 0.381 4.719 4.340 -0.004 0.000 0.272 73 L C -0.748 176.265 176.870 0.237 0.000 1.124 73 L CA -0.423 54.516 54.840 0.165 0.000 0.816 73 L CB 0.748 42.853 42.059 0.078 0.000 1.129 73 L HN 0.657 nan 8.230 nan 0.000 0.448 74 Y N 0.107 120.468 120.300 0.101 0.000 2.656 74 Y HA 0.712 5.259 4.550 -0.004 0.000 0.334 74 Y C -0.309 175.648 175.900 0.095 0.000 1.179 74 Y CA -1.431 56.716 58.100 0.078 0.000 1.050 74 Y CB 1.017 39.520 38.460 0.071 0.000 1.308 74 Y HN 0.482 nan 8.280 nan 0.000 0.456 75 G N 0.839 109.764 108.800 0.207 0.000 2.338 75 G HA2 0.442 4.399 3.960 -0.004 0.000 0.298 75 G HA3 0.442 4.399 3.960 -0.004 0.000 0.298 75 G C -1.077 173.970 174.900 0.245 0.000 1.140 75 G CA -0.432 44.738 45.100 0.117 0.000 0.860 75 G HN 0.796 nan 8.290 nan 0.000 0.470 76 S N 1.269 117.075 115.700 0.178 0.000 2.451 76 S HA 0.226 4.693 4.470 -0.004 0.000 0.301 76 S C 1.145 175.908 174.600 0.271 0.000 1.116 76 S CA -0.665 57.697 58.200 0.269 0.000 1.093 76 S CB 1.467 64.803 63.200 0.228 0.000 1.017 76 S HN 0.637 nan 8.310 nan 0.000 0.482 77 Q N 2.260 122.183 119.800 0.206 0.000 2.291 77 Q HA 0.045 4.382 4.340 -0.004 0.000 0.205 77 Q C 0.713 176.832 176.000 0.199 0.000 0.970 77 Q CA 0.863 56.768 55.803 0.171 0.000 0.876 77 Q CB -0.207 28.595 28.738 0.106 0.000 0.935 77 Q HN 0.789 nan 8.270 nan 0.000 0.455 78 T N -1.248 113.391 114.554 0.140 0.000 2.893 78 T HA 0.444 4.792 4.350 -0.004 0.000 0.293 78 T C -3.020 171.487 174.700 -0.323 0.000 1.027 78 T CA -2.637 59.451 62.100 -0.021 0.000 0.988 78 T CB 2.469 71.322 68.868 -0.026 0.000 1.043 78 T HN -0.239 nan 8.240 nan 0.000 0.461 79 P HA 0.319 nan 4.420 nan 0.000 0.276 79 P C -0.970 176.110 177.300 -0.367 0.000 1.243 79 P CA -0.077 62.402 63.100 -1.036 0.000 0.768 79 P CB 0.441 31.465 31.700 -1.126 0.000 0.856 80 N N 1.170 119.752 118.700 -0.196 0.000 3.243 80 N HA 0.098 4.836 4.740 -0.004 0.000 0.280 80 N C 0.664 176.160 175.510 -0.023 0.000 1.545 80 N CA -0.765 52.249 53.050 -0.060 0.000 0.854 80 N CB 0.241 38.703 38.487 -0.042 0.000 1.612 80 N HN 0.132 nan 8.380 nan 0.000 0.577 81 E N 0.032 120.206 120.200 -0.045 0.000 2.114 81 E HA -0.224 4.124 4.350 -0.004 0.000 0.199 81 E C 0.463 176.985 176.600 -0.130 0.000 1.008 81 E CA 1.857 58.202 56.400 -0.090 0.000 0.810 81 E CB -0.159 29.489 29.700 -0.087 0.000 0.739 81 E HN 0.651 nan 8.360 nan 0.000 0.456 82 E N -0.295 119.864 120.200 -0.069 0.000 2.516 82 E HA -0.082 4.266 4.350 -0.004 0.000 0.199 82 E C 1.265 177.754 176.600 -0.186 0.000 1.069 82 E CA 0.323 56.684 56.400 -0.065 0.000 0.876 82 E CB 0.052 29.814 29.700 0.104 0.000 0.843 82 E HN 0.329 nan 8.360 nan 0.000 0.530 83 C N 0.494 119.702 119.300 -0.154 0.000 2.906 83 C HA 0.257 4.715 4.460 -0.004 0.000 0.274 83 C C 0.944 175.796 174.990 -0.230 0.000 1.257 83 C CA -0.537 58.437 59.018 -0.073 0.000 1.695 83 C CB -0.665 27.174 27.740 0.166 0.000 1.958 83 C HN 0.224 nan 8.230 nan 0.000 0.619 84 L N 0.745 121.688 121.223 -0.467 0.000 2.334 84 L HA 0.531 4.869 4.340 -0.004 0.000 0.277 84 L C -0.647 175.787 176.870 -0.727 0.000 1.075 84 L CA 0.123 54.661 54.840 -0.503 0.000 0.804 84 L CB 0.703 42.510 42.059 -0.420 0.000 1.174 84 L HN 0.094 nan 8.230 nan 0.000 0.438 85 F N 1.901 121.831 119.950 -0.033 0.000 2.588 85 F HA 0.494 5.019 4.527 -0.004 0.000 0.310 85 F C -0.393 175.443 175.800 0.059 0.000 1.082 85 F CA -0.695 57.336 58.000 0.053 0.000 0.929 85 F CB 1.568 40.655 39.000 0.146 0.000 1.254 85 F HN 0.099 nan 8.300 nan 0.000 0.455 86 L N 2.123 123.492 121.223 0.244 0.000 2.276 86 L HA 0.373 4.710 4.340 -0.004 0.000 0.286 86 L C -0.019 176.941 176.870 0.150 0.000 1.061 86 L CA -0.353 54.562 54.840 0.126 0.000 0.807 86 L CB 1.214 43.289 42.059 0.027 0.000 1.177 86 L HN 0.647 nan 8.230 nan 0.000 0.429 87 E N 4.743 125.002 120.200 0.100 0.000 2.167 87 E HA 0.283 4.631 4.350 -0.004 0.000 0.284 87 E C -0.807 175.750 176.600 -0.072 0.000 1.016 87 E CA -0.620 55.760 56.400 -0.033 0.000 0.817 87 E CB 1.059 30.813 29.700 0.090 0.000 1.080 87 E HN 0.447 nan 8.360 nan 0.000 0.397 88 R N 4.249 124.664 120.500 -0.141 0.000 2.480 88 R HA 0.287 4.625 4.340 -0.004 0.000 0.306 88 R C -1.043 175.227 176.300 -0.051 0.000 0.958 88 R CA -0.947 55.125 56.100 -0.047 0.000 0.861 88 R CB 1.179 31.499 30.300 0.034 0.000 1.171 88 R HN 0.460 nan 8.270 nan 0.000 0.445 89 L N 4.137 125.342 121.223 -0.030 0.000 2.283 89 L HA 0.246 4.583 4.340 -0.004 0.000 0.287 89 L C -0.210 176.642 176.870 -0.031 0.000 1.073 89 L CA 0.033 54.850 54.840 -0.039 0.000 0.822 89 L CB 0.709 42.733 42.059 -0.058 0.000 1.186 89 L HN 0.443 nan 8.230 nan 0.000 0.436 90 E N 3.519 123.722 120.200 0.004 0.000 2.349 90 E HA 0.049 4.397 4.350 -0.004 0.000 0.265 90 E C 0.592 177.157 176.600 -0.058 0.000 1.064 90 E CA -0.146 56.275 56.400 0.035 0.000 0.886 90 E CB 0.954 30.719 29.700 0.107 0.000 1.036 90 E HN 0.667 nan 8.360 nan 0.000 0.413 91 E N 1.051 121.239 120.200 -0.020 0.000 2.219 91 E HA -0.238 4.110 4.350 -0.004 0.000 0.198 91 E C 1.011 177.612 176.600 0.001 0.000 0.998 91 E CA 1.427 57.798 56.400 -0.048 0.000 0.818 91 E CB -0.053 29.662 29.700 0.024 0.000 0.741 91 E HN 0.414 nan 8.360 nan 0.000 0.477 92 N N -0.356 118.398 118.700 0.090 0.000 2.461 92 N HA -0.111 4.626 4.740 -0.004 0.000 0.188 92 N C -0.533 175.146 175.510 0.282 0.000 1.134 92 N CA 0.419 53.602 53.050 0.221 0.000 0.878 92 N CB -0.111 38.533 38.487 0.262 0.000 0.972 92 N HN 0.164 nan 8.380 nan 0.000 0.456 93 H N -1.803 117.297 119.070 0.050 0.000 2.944 93 H HA -0.191 4.363 4.556 -0.003 0.000 0.313 93 H C -1.187 173.983 175.328 -0.262 0.000 1.293 93 H CA 0.602 56.609 56.048 -0.068 0.000 1.173 93 H CB -2.082 27.623 29.762 -0.095 0.000 1.420 93 H HN 0.350 nan 8.280 nan 0.000 0.432 94 Y N 0.270 120.617 120.300 0.079 0.000 2.536 94 Y HA 0.381 4.929 4.550 -0.004 0.000 0.347 94 Y C 0.765 176.702 175.900 0.062 0.000 1.000 94 Y CA -0.649 57.504 58.100 0.089 0.000 1.051 94 Y CB 1.502 39.995 38.460 0.055 0.000 1.259 94 Y HN 0.116 nan 8.280 nan 0.000 0.468 95 N N 0.032 118.909 118.700 0.296 0.000 2.443 95 N HA 0.613 5.350 4.740 -0.004 0.000 0.293 95 N C -1.225 174.355 175.510 0.117 0.000 1.159 95 N CA -0.613 52.502 53.050 0.110 0.000 0.904 95 N CB 1.987 40.502 38.487 0.048 0.000 1.214 95 N HN 0.622 nan 8.380 nan 0.000 0.513 96 T N -1.143 113.340 114.554 -0.118 0.000 2.900 96 T HA 0.509 4.856 4.350 -0.004 0.000 0.295 96 T C -1.442 173.075 174.700 -0.305 0.000 1.044 96 T CA -0.624 61.510 62.100 0.056 0.000 0.995 96 T CB 0.911 69.959 68.868 0.299 0.000 1.072 96 T HN 0.313 nan 8.240 nan 0.000 0.473 97 Y N 1.206 121.743 120.300 0.396 0.000 2.361 97 Y HA 0.697 5.244 4.550 -0.005 0.000 0.337 97 Y C -0.543 175.517 175.900 0.266 0.000 0.965 97 Y CA -1.336 56.907 58.100 0.239 0.000 1.091 97 Y CB 1.595 40.045 38.460 -0.017 0.000 1.182 97 Y HN 0.594 nan 8.280 nan 0.000 0.450 98 I N 1.967 122.715 120.570 0.297 0.000 2.433 98 I HA 0.297 4.464 4.170 -0.004 0.000 0.292 98 I C 0.090 176.382 176.117 0.292 0.000 1.001 98 I CA -0.598 60.751 61.300 0.081 0.000 1.119 98 I CB 2.014 39.909 38.000 -0.175 0.000 1.289 98 I HN 0.590 nan 8.210 nan 0.000 0.438 99 S N 5.332 121.218 115.700 0.310 0.000 2.537 99 S HA 0.040 4.507 4.470 -0.004 0.000 0.286 99 S C 1.187 175.755 174.600 -0.053 0.000 1.299 99 S CA -0.032 58.257 58.200 0.149 0.000 1.067 99 S CB 0.443 63.811 63.200 0.281 0.000 0.864 99 S HN 0.762 nan 8.310 nan 0.000 0.494 100 K N 4.104 124.381 120.400 -0.205 0.000 2.116 100 K HA 0.025 4.343 4.320 -0.004 0.000 0.203 100 K C 2.089 178.544 176.600 -0.242 0.000 1.052 100 K CA 1.032 57.199 56.287 -0.199 0.000 0.952 100 K CB -0.202 32.170 32.500 -0.213 0.000 0.729 100 K HN 0.698 nan 8.250 nan 0.000 0.446 101 K N -0.306 119.909 120.400 -0.308 0.000 2.097 101 K HA -0.125 4.192 4.320 -0.004 0.000 0.205 101 K C 0.660 176.852 176.600 -0.679 0.000 1.050 101 K CA 1.170 57.169 56.287 -0.480 0.000 0.938 101 K CB 0.073 32.233 32.500 -0.566 0.000 0.718 101 K HN 0.394 nan 8.250 nan 0.000 0.442 102 H N -0.938 117.969 119.070 -0.271 0.000 2.469 102 H HA 0.228 4.781 4.556 -0.004 0.000 0.286 102 H C 1.172 176.248 175.328 -0.419 0.000 1.106 102 H CA 0.321 56.084 56.048 -0.474 0.000 1.055 102 H CB 0.762 30.057 29.762 -0.779 0.000 1.618 102 H HN 0.229 nan 8.280 nan 0.000 0.559 103 A N 1.279 123.972 122.820 -0.212 0.000 1.892 103 A HA -0.255 4.062 4.320 -0.004 0.000 0.218 103 A C 2.222 179.693 177.584 -0.189 0.000 1.188 103 A CA 1.938 53.864 52.037 -0.185 0.000 0.631 103 A CB -0.396 18.508 19.000 -0.160 0.000 0.822 103 A HN 0.488 nan 8.150 nan 0.000 0.447 104 E N -0.241 119.846 120.200 -0.188 0.000 2.273 104 E HA -0.261 4.087 4.350 -0.004 0.000 0.198 104 E C 1.468 177.983 176.600 -0.142 0.000 1.002 104 E CA 1.629 57.940 56.400 -0.148 0.000 0.828 104 E CB -0.046 29.573 29.700 -0.135 0.000 0.747 104 E HN 0.623 nan 8.360 nan 0.000 0.491 105 K N 0.064 120.317 120.400 -0.245 0.000 2.400 105 K HA 0.101 4.418 4.320 -0.004 0.000 0.194 105 K C 0.097 176.699 176.600 0.002 0.000 1.033 105 K CA 0.684 56.828 56.287 -0.238 0.000 1.021 105 K CB 0.104 32.051 32.500 -0.920 0.000 0.808 105 K HN 0.180 nan 8.250 nan 0.000 0.505 106 N N -0.329 118.325 118.700 -0.078 0.000 2.740 106 N HA -0.151 4.587 4.740 -0.004 0.000 0.248 106 N C -1.420 174.160 175.510 0.117 0.000 1.062 106 N CA 0.011 53.023 53.050 -0.063 0.000 0.704 106 N CB -0.773 37.721 38.487 0.011 0.000 0.968 106 N HN 0.205 nan 8.380 nan 0.000 0.547 107 W N 0.927 122.149 121.300 -0.131 0.000 2.345 107 W HA 0.445 5.102 4.660 -0.005 0.000 0.308 107 W C 0.420 176.887 176.519 -0.087 0.000 1.273 107 W CA -0.450 56.890 57.345 -0.008 0.000 1.243 107 W CB -0.449 29.036 29.460 0.042 0.000 1.260 107 W HN -0.003 nan 8.180 nan 0.000 0.509 108 F N 1.133 121.284 119.950 0.334 0.000 2.457 108 F HA 0.478 5.002 4.527 -0.004 0.000 0.330 108 F C 0.429 176.392 175.800 0.272 0.000 1.069 108 F CA -1.225 56.955 58.000 0.301 0.000 1.009 108 F CB 0.496 39.648 39.000 0.254 0.000 1.276 108 F HN -0.276 nan 8.300 nan 0.000 0.492 109 V N 1.271 121.487 119.914 0.505 0.000 2.488 109 V HA 0.647 4.765 4.120 -0.004 0.000 0.277 109 V C 0.332 176.726 176.094 0.501 0.000 1.046 109 V CA -0.019 62.470 62.300 0.315 0.000 0.986 109 V CB 0.425 32.260 31.823 0.021 0.000 0.989 109 V HN 0.868 nan 8.190 nan 0.000 0.475 110 G N 4.317 113.334 108.800 0.362 0.000 2.698 110 G HA2 0.690 4.647 3.960 -0.004 0.000 0.293 110 G HA3 0.690 4.647 3.960 -0.004 0.000 0.293 110 G C -1.807 173.196 174.900 0.172 0.000 1.437 110 G CA -0.733 44.539 45.100 0.286 0.000 0.852 110 G HN 0.569 nan 8.290 nan 0.000 0.499 111 L N 0.705 121.964 121.223 0.061 0.000 2.386 111 L HA 0.504 4.841 4.340 -0.004 0.000 0.271 111 L C 0.462 177.293 176.870 -0.064 0.000 0.993 111 L CA -0.997 53.842 54.840 -0.002 0.000 0.819 111 L CB 2.464 44.517 42.059 -0.010 0.000 1.294 111 L HN 0.454 nan 8.230 nan 0.000 0.414 112 K N 0.983 121.342 120.400 -0.069 0.000 2.159 112 K HA 0.086 4.404 4.320 -0.004 0.000 0.242 112 K C 0.658 177.219 176.600 -0.065 0.000 1.043 112 K CA -0.037 56.209 56.287 -0.069 0.000 0.856 112 K CB 0.557 33.021 32.500 -0.060 0.000 1.072 112 K HN 0.421 nan 8.250 nan 0.000 0.514 113 K N 0.798 121.175 120.400 -0.039 0.000 2.288 113 K HA -0.107 4.211 4.320 -0.004 0.000 0.201 113 K C 1.377 178.034 176.600 0.093 0.000 1.048 113 K CA 1.191 57.485 56.287 0.010 0.000 0.956 113 K CB -0.073 32.417 32.500 -0.017 0.000 0.746 113 K HN 0.476 nan 8.250 nan 0.000 0.461 114 N N -0.274 118.428 118.700 0.003 0.000 2.446 114 N HA -0.021 4.717 4.740 -0.004 0.000 0.179 114 N C 1.107 176.502 175.510 -0.192 0.000 1.054 114 N CA 1.179 54.224 53.050 -0.008 0.000 0.905 114 N CB 0.342 38.810 38.487 -0.032 0.000 0.973 114 N HN 0.193 nan 8.380 nan 0.000 0.448 115 G N -1.234 107.317 108.800 -0.414 0.000 2.184 115 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.206 115 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.206 115 G C -0.283 174.426 174.900 -0.317 0.000 0.995 115 G CA 0.113 44.748 45.100 -0.775 0.000 0.651 115 G HN 0.445 nan 8.290 nan 0.000 0.511 116 S N -0.327 115.265 115.700 -0.179 0.000 2.603 116 S HA 0.472 4.939 4.470 -0.004 0.000 0.268 116 S C 0.930 175.490 174.600 -0.067 0.000 1.317 116 S CA 0.142 58.284 58.200 -0.097 0.000 1.012 116 S CB 1.638 64.799 63.200 -0.065 0.000 0.926 116 S HN 1.207 nan 8.310 nan 0.000 0.539 117 C N 2.955 122.236 119.300 -0.032 0.000 2.648 117 C HA 0.281 4.738 4.460 -0.004 0.000 0.419 117 C C 0.528 175.513 174.990 -0.007 0.000 1.352 117 C CA -0.359 58.659 59.018 -0.001 0.000 1.816 117 C CB -1.171 26.580 27.740 0.018 0.000 2.598 117 C HN 0.878 nan 8.230 nan 0.000 0.598 118 K N 5.853 126.257 120.400 0.007 0.000 2.267 118 K HA 0.322 4.640 4.320 -0.004 0.000 0.282 118 K C 0.260 176.850 176.600 -0.016 0.000 1.078 118 K CA -0.234 56.048 56.287 -0.008 0.000 0.903 118 K CB 0.325 32.823 32.500 -0.004 0.000 1.111 118 K HN 0.817 nan 8.250 nan 0.000 0.475 119 R N 2.783 123.245 120.500 -0.064 0.000 2.504 119 R HA -0.082 4.255 4.340 -0.004 0.000 0.291 119 R C 1.451 177.607 176.300 -0.240 0.000 0.974 119 R CA 0.581 56.595 56.100 -0.142 0.000 1.077 119 R CB 0.230 30.424 30.300 -0.176 0.000 0.926 119 R HN 1.025 nan 8.270 nan 0.000 0.407 120 G N 5.083 113.680 108.800 -0.339 0.000 2.661 120 G HA2 -0.254 3.704 3.960 -0.004 0.000 0.224 120 G HA3 -0.254 3.704 3.960 -0.004 0.000 0.224 120 G C -0.972 173.394 174.900 -0.890 0.000 1.114 120 G CA 0.626 45.425 45.100 -0.502 0.000 0.751 120 G HN 0.536 nan 8.290 nan 0.000 0.609 121 P HA 0.223 nan 4.420 nan 0.000 0.267 121 P C 1.075 178.265 177.300 -0.183 0.000 1.289 121 P CA 0.087 62.826 63.100 -0.600 0.000 0.866 121 P CB 0.662 32.067 31.700 -0.492 0.000 1.309 122 R N -0.216 120.187 120.500 -0.162 0.000 2.365 122 R HA 0.183 4.520 4.340 -0.004 0.000 0.223 122 R C 1.158 177.469 176.300 0.018 0.000 0.899 122 R CA 0.472 56.539 56.100 -0.054 0.000 1.059 122 R CB -0.757 29.499 30.300 -0.073 0.000 1.086 122 R HN 0.265 nan 8.270 nan 0.000 0.522 123 T N -1.442 113.147 114.554 0.058 0.000 2.881 123 T HA 0.427 4.775 4.350 -0.004 0.000 0.278 123 T C -0.115 174.755 174.700 0.283 0.000 0.982 123 T CA -0.353 61.841 62.100 0.156 0.000 0.989 123 T CB 2.120 71.141 68.868 0.254 0.000 1.058 123 T HN 0.205 nan 8.240 nan 0.000 0.529 124 H N -0.531 118.610 119.070 0.118 0.000 3.024 124 H HA 0.180 4.733 4.556 -0.004 0.000 0.324 124 H C -1.863 173.462 175.328 -0.004 0.000 1.347 124 H CA -0.671 55.472 56.048 0.159 0.000 1.182 124 H CB 1.163 30.986 29.762 0.101 0.000 1.889 124 H HN 0.707 nan 8.280 nan 0.000 0.528 125 Y N 1.610 121.744 120.300 -0.277 0.000 2.597 125 Y HA 0.265 4.812 4.550 -0.004 0.000 0.336 125 Y C 1.540 177.510 175.900 0.116 0.000 1.216 125 Y CA 2.495 60.482 58.100 -0.188 0.000 1.463 125 Y CB 0.199 38.586 38.460 -0.122 0.000 1.303 125 Y HN 0.927 nan 8.280 nan 0.000 0.576 126 G N 2.950 111.441 108.800 -0.514 0.000 2.284 126 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.230 126 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.230 126 G C 0.276 175.017 174.900 -0.266 0.000 1.021 126 G CA 0.114 44.992 45.100 -0.369 0.000 0.619 126 G HN 0.628 nan 8.290 nan 0.000 0.510 127 Q N 0.701 120.374 119.800 -0.211 0.000 2.432 127 Q HA 0.361 4.699 4.340 -0.004 0.000 0.264 127 Q C 1.413 177.263 176.000 -0.250 0.000 1.035 127 Q CA 0.747 56.436 55.803 -0.190 0.000 0.908 127 Q CB 0.432 29.089 28.738 -0.136 0.000 1.280 127 Q HN 0.633 nan 8.270 nan 0.000 0.455 128 K N 0.685 120.947 120.400 -0.230 0.000 2.305 128 K HA 0.027 4.344 4.320 -0.004 0.000 0.199 128 K C 1.489 177.893 176.600 -0.326 0.000 1.047 128 K CA 0.871 56.987 56.287 -0.285 0.000 0.976 128 K CB 0.105 32.452 32.500 -0.255 0.000 0.765 128 K HN 0.530 nan 8.250 nan 0.000 0.474 129 A N 2.151 124.815 122.820 -0.260 0.000 2.209 129 A HA -0.005 4.313 4.320 -0.004 0.000 0.212 129 A C 1.957 179.355 177.584 -0.309 0.000 1.158 129 A CA 0.625 52.505 52.037 -0.263 0.000 0.742 129 A CB -0.717 18.195 19.000 -0.146 0.000 0.790 129 A HN 0.536 nan 8.150 nan 0.000 0.472 130 I N -3.996 116.395 120.570 -0.298 0.000 4.018 130 I HA 0.389 4.557 4.170 -0.004 0.000 0.337 130 I C -0.473 175.538 176.117 -0.178 0.000 1.327 130 I CA -0.273 60.918 61.300 -0.180 0.000 1.100 130 I CB 0.217 38.065 38.000 -0.253 0.000 1.025 130 I HN -0.060 nan 8.210 nan 0.000 0.396 131 L N 2.100 123.089 121.223 -0.390 0.000 2.257 131 L HA 0.515 4.853 4.340 -0.004 0.000 0.290 131 L C -1.044 175.614 176.870 -0.353 0.000 1.044 131 L CA -0.285 54.386 54.840 -0.283 0.000 0.810 131 L CB 0.744 42.516 42.059 -0.478 0.000 1.193 131 L HN 0.012 nan 8.230 nan 0.000 0.425 132 F N 3.448 123.561 119.950 0.271 0.000 2.522 132 F HA 0.600 5.124 4.527 -0.005 0.000 0.324 132 F C -0.276 175.831 175.800 0.511 0.000 1.077 132 F CA -0.770 57.446 58.000 0.360 0.000 0.944 132 F CB 2.050 41.271 39.000 0.368 0.000 1.175 132 F HN 0.193 nan 8.300 nan 0.000 0.468 133 L N 4.983 126.613 121.223 0.678 0.000 2.356 133 L HA 0.652 4.989 4.340 -0.004 0.000 0.277 133 L C -2.743 174.353 176.870 0.376 0.000 0.996 133 L CA -2.004 53.097 54.840 0.435 0.000 0.822 133 L CB 1.766 44.054 42.059 0.383 0.000 1.256 133 L HN 0.208 nan 8.230 nan 0.000 0.413 134 P HA 0.381 nan 4.420 nan 0.000 0.292 134 P C -1.153 176.233 177.300 0.142 0.000 1.326 134 P CA 0.008 63.233 63.100 0.209 0.000 0.787 134 P CB 0.843 32.650 31.700 0.177 0.000 0.903 135 L N 5.986 127.295 121.223 0.144 0.000 2.322 135 L HA 0.597 4.934 4.340 -0.004 0.000 0.269 135 L C -2.245 174.651 176.870 0.044 0.000 1.012 135 L CA -2.804 52.089 54.840 0.087 0.000 0.815 135 L CB 2.019 44.145 42.059 0.111 0.000 1.295 135 L HN 0.122 nan 8.230 nan 0.000 0.438 136 P HA 0.061 nan 4.420 nan 0.000 0.275 136 P C 0.754 178.034 177.300 -0.033 0.000 1.227 136 P CA -0.313 62.783 63.100 -0.005 0.000 0.781 136 P CB 0.996 32.691 31.700 -0.008 0.000 0.906 137 V N 0.616 120.503 119.914 -0.045 0.000 2.594 137 V HA -0.180 3.937 4.120 -0.004 0.000 0.253 137 V C 1.610 177.658 176.094 -0.078 0.000 1.069 137 V CA 2.668 64.921 62.300 -0.079 0.000 1.082 137 V CB -1.398 30.384 31.823 -0.069 0.000 0.680 137 V HN 0.762 nan 8.190 nan 0.000 0.469 138 S N 0.000 115.669 115.700 -0.051 0.000 2.498 138 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 138 S CA 0.000 58.175 58.200 -0.042 0.000 1.107 138 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 138 S HN 0.000 nan 8.310 nan 0.000 0.517