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 3law_1_A DATA FIRST_RESID 6 DATA SEQUENCE KVLLKVIILG DSGVGKTSLM NQYVNKKFSN QYKATIGADF LTKEVMVDDR DATA SEQUENCE LVTMQIWDTA GQERFQSLGV AFYRGADCCV LVFDVTAPNT FKTLDSWRDE DATA SEQUENCE FLIQASPRDP ENFPFVVLGN KIDFENRQVA TKRAQAWCYS KNNIPYFETS DATA SEQUENCE AKEAINVEQA FQTIARNALK QETEVEL 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.605 176.600 0.009 0.000 0.988 6 K CA 0.000 56.292 56.287 0.008 0.000 0.838 6 K CB 0.000 32.504 32.500 0.006 0.000 1.064 7 V N 3.002 122.922 119.914 0.011 0.000 2.760 7 V HA 0.407 4.526 4.120 -0.002 0.000 0.309 7 V C -1.030 175.073 176.094 0.015 0.000 1.077 7 V CA -0.959 61.348 62.300 0.012 0.000 0.910 7 V CB 2.302 34.131 31.823 0.010 0.000 1.008 7 V HN 0.576 nan 8.190 nan 0.000 0.424 8 L N 5.849 127.081 121.223 0.015 0.000 2.276 8 L HA 0.562 4.901 4.340 -0.002 0.000 0.286 8 L C -1.010 175.875 176.870 0.025 0.000 1.061 8 L CA 0.202 55.053 54.840 0.018 0.000 0.807 8 L CB 0.863 42.931 42.059 0.015 0.000 1.177 8 L HN 0.412 nan 8.230 nan 0.000 0.429 9 L N 5.221 126.466 121.223 0.036 0.000 2.356 9 L HA 0.463 4.802 4.340 -0.002 0.000 0.277 9 L C -0.260 176.656 176.870 0.077 0.000 0.996 9 L CA -0.521 54.348 54.840 0.047 0.000 0.822 9 L CB 1.547 43.635 42.059 0.049 0.000 1.256 9 L HN 0.649 nan 8.230 nan 0.000 0.413 10 K N 2.318 122.767 120.400 0.082 0.000 2.201 10 K HA 0.648 4.967 4.320 -0.002 0.000 0.278 10 K C -1.233 175.448 176.600 0.136 0.000 1.027 10 K CA -0.353 56.011 56.287 0.127 0.000 0.909 10 K CB 1.257 33.788 32.500 0.051 0.000 1.062 10 K HN 0.371 nan 8.250 nan 0.000 0.465 11 V N 5.968 126.012 119.914 0.216 0.000 2.569 11 V HA 0.407 4.526 4.120 -0.002 0.000 0.301 11 V C -0.866 175.372 176.094 0.240 0.000 1.044 11 V CA -0.861 61.550 62.300 0.186 0.000 0.874 11 V CB 1.628 33.569 31.823 0.198 0.000 1.002 11 V HN 0.705 nan 8.190 nan 0.000 0.424 12 I N 5.229 125.885 120.570 0.143 0.000 2.441 12 I HA 0.516 4.684 4.170 -0.002 0.000 0.295 12 I C -0.394 175.800 176.117 0.129 0.000 0.994 12 I CA -0.141 61.245 61.300 0.145 0.000 1.144 12 I CB 1.812 39.825 38.000 0.021 0.000 1.314 12 I HN 0.468 nan 8.210 nan 0.000 0.445 13 I N 7.682 128.355 120.570 0.172 0.000 2.330 13 I HA 0.347 4.516 4.170 -0.002 0.000 0.286 13 I C -0.711 175.427 176.117 0.034 0.000 1.025 13 I CA -0.366 60.996 61.300 0.103 0.000 1.197 13 I CB 0.434 38.515 38.000 0.136 0.000 1.358 13 I HN 0.248 nan 8.210 nan 0.000 0.467 14 L N 5.778 126.966 121.223 -0.058 0.000 2.331 14 L HA 0.947 5.286 4.340 -0.002 0.000 0.275 14 L C 0.474 176.948 176.870 -0.661 0.000 1.022 14 L CA -0.447 54.193 54.840 -0.334 0.000 0.812 14 L CB 1.874 43.868 42.059 -0.108 0.000 1.257 14 L HN 0.783 nan 8.230 nan 0.000 0.435 15 G N 0.869 108.829 108.800 -1.401 0.000 2.352 15 G HA2 0.065 4.024 3.960 -0.002 0.000 0.302 15 G HA3 0.065 4.024 3.960 -0.002 0.000 0.302 15 G C -1.919 172.699 174.900 -0.471 0.000 1.370 15 G CA -0.947 43.457 45.100 -1.160 0.000 0.918 15 G HN 0.407 nan 8.290 nan 0.000 0.610 16 D N 0.054 120.534 120.400 0.134 0.000 2.378 16 D HA 0.397 5.036 4.640 -0.002 0.000 0.238 16 D C 0.994 177.423 176.300 0.215 0.000 1.180 16 D CA 0.531 54.747 54.000 0.359 0.000 0.895 16 D CB 1.346 42.351 40.800 0.342 0.000 1.192 16 D HN 0.464 nan 8.370 nan 0.000 0.438 17 S N -0.087 115.761 115.700 0.247 0.000 2.516 17 S HA 0.375 4.844 4.470 -0.002 0.000 0.282 17 S C 1.138 175.813 174.600 0.126 0.000 1.286 17 S CA 0.587 58.911 58.200 0.208 0.000 1.066 17 S CB -0.093 63.259 63.200 0.253 0.000 0.884 17 S HN 0.651 nan 8.310 nan 0.000 0.491 18 G N 2.500 111.362 108.800 0.103 0.000 2.201 18 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.212 18 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.212 18 G C 0.758 175.706 174.900 0.080 0.000 0.994 18 G CA 0.356 45.470 45.100 0.023 0.000 0.644 18 G HN 1.600 nan 8.290 nan 0.000 0.508 19 V N -1.691 118.285 119.914 0.104 0.000 2.667 19 V HA 0.492 4.611 4.120 -0.002 0.000 0.252 19 V C 2.038 178.192 176.094 0.100 0.000 1.065 19 V CA 1.888 64.250 62.300 0.104 0.000 1.083 19 V CB -0.410 31.469 31.823 0.094 0.000 0.692 19 V HN 2.263 nan 8.190 nan 0.000 0.468 20 G N -0.031 108.835 108.800 0.110 0.000 2.145 20 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.145 20 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.145 20 G C 0.529 175.494 174.900 0.108 0.000 1.017 20 G CA 0.275 45.451 45.100 0.126 0.000 0.682 20 G HN 0.449 nan 8.290 nan 0.000 0.504 21 K N -0.226 120.227 120.400 0.088 0.000 2.044 21 K HA -0.125 4.194 4.320 -0.002 0.000 0.210 21 K C 2.554 179.213 176.600 0.098 0.000 1.049 21 K CA 2.087 58.424 56.287 0.083 0.000 0.927 21 K CB -0.278 32.254 32.500 0.054 0.000 0.713 21 K HN 0.375 nan 8.250 nan 0.000 0.443 22 T N 0.501 115.103 114.554 0.080 0.000 2.867 22 T HA -0.078 4.271 4.350 -0.002 0.000 0.268 22 T C 2.028 176.756 174.700 0.048 0.000 1.057 22 T CA 1.435 63.564 62.100 0.048 0.000 1.136 22 T CB -0.083 68.793 68.868 0.014 0.000 0.874 22 T HN 0.139 nan 8.240 nan 0.000 0.466 23 S N 1.271 117.017 115.700 0.077 0.000 2.395 23 S HA 0.161 4.630 4.470 -0.002 0.000 0.225 23 S C 1.985 176.677 174.600 0.154 0.000 1.027 23 S CA 0.484 58.744 58.200 0.099 0.000 0.965 23 S CB -0.324 62.972 63.200 0.160 0.000 0.812 23 S HN 0.346 nan 8.310 nan 0.000 0.482 24 L N 0.702 122.020 121.223 0.159 0.000 2.201 24 L HA -0.038 4.301 4.340 -0.002 0.000 0.212 24 L C 2.473 179.444 176.870 0.169 0.000 1.105 24 L CA 0.965 55.921 54.840 0.195 0.000 0.775 24 L CB -0.367 41.832 42.059 0.233 0.000 0.913 24 L HN 0.347 nan 8.230 nan 0.000 0.440 25 M N -0.341 119.332 119.600 0.121 0.000 2.081 25 M HA -0.167 4.312 4.480 -0.002 0.000 0.261 25 M C 2.004 178.290 176.300 -0.024 0.000 1.075 25 M CA 1.703 57.029 55.300 0.043 0.000 1.133 25 M CB -0.110 32.521 32.600 0.052 0.000 1.330 25 M HN 0.261 nan 8.290 nan 0.000 0.414 26 N N -0.215 118.480 118.700 -0.009 0.000 2.381 26 N HA -0.190 4.549 4.740 -0.002 0.000 0.182 26 N C 1.599 177.103 175.510 -0.011 0.000 1.025 26 N CA 0.899 53.927 53.050 -0.036 0.000 0.888 26 N CB -0.097 38.362 38.487 -0.045 0.000 0.965 26 N HN 0.391 nan 8.380 nan 0.000 0.438 27 Q N 0.862 120.689 119.800 0.046 0.000 1.994 27 Q HA -0.106 4.233 4.340 -0.002 0.000 0.198 27 Q C 1.869 177.892 176.000 0.038 0.000 0.976 27 Q CA 1.368 57.214 55.803 0.072 0.000 0.828 27 Q CB -0.769 28.045 28.738 0.127 0.000 0.894 27 Q HN 0.455 nan 8.270 nan 0.000 0.432 28 Y N -0.430 119.764 120.300 -0.177 0.000 2.097 28 Y HA -0.257 4.292 4.550 -0.002 0.000 0.282 28 Y C 1.876 177.615 175.900 -0.268 0.000 1.152 28 Y CA 1.662 59.565 58.100 -0.327 0.000 1.136 28 Y CB 0.082 38.033 38.460 -0.848 0.000 0.975 28 Y HN 0.050 nan 8.280 nan 0.000 0.498 29 V N 0.744 120.420 119.914 -0.397 0.000 2.255 29 V HA -0.259 3.860 4.120 -0.002 0.000 0.243 29 V C 1.261 177.197 176.094 -0.263 0.000 1.038 29 V CA 2.172 64.210 62.300 -0.436 0.000 1.008 29 V CB -0.494 31.147 31.823 -0.303 0.000 0.645 29 V HN 0.459 nan 8.190 nan 0.000 0.449 30 N N -0.619 117.985 118.700 -0.161 0.000 2.230 30 N HA 0.092 4.831 4.740 -0.002 0.000 0.202 30 N C 0.556 176.026 175.510 -0.066 0.000 1.119 30 N CA 0.006 52.991 53.050 -0.109 0.000 0.851 30 N CB 0.440 38.872 38.487 -0.092 0.000 0.990 30 N HN 0.401 nan 8.380 nan 0.000 0.497 31 K N 0.011 120.381 120.400 -0.051 0.000 3.193 31 K HA -0.218 4.100 4.320 -0.002 0.000 0.294 31 K C -0.551 176.059 176.600 0.017 0.000 1.185 31 K CA 1.037 57.317 56.287 -0.012 0.000 0.866 31 K CB -0.951 31.535 32.500 -0.023 0.000 1.227 31 K HN 0.285 nan 8.250 nan 0.000 0.467 32 K N 0.029 120.442 120.400 0.022 0.000 2.207 32 K HA 0.558 4.877 4.320 -0.002 0.000 0.255 32 K C -0.793 175.879 176.600 0.119 0.000 0.941 32 K CA -0.857 55.459 56.287 0.048 0.000 0.825 32 K CB 1.234 33.733 32.500 -0.002 0.000 1.119 32 K HN 0.013 nan 8.250 nan 0.000 0.430 33 F N 1.015 120.952 119.950 -0.022 0.000 2.563 33 F HA 0.478 5.003 4.527 -0.002 0.000 0.316 33 F C -0.833 174.961 175.800 -0.009 0.000 1.076 33 F CA -0.319 57.673 58.000 -0.013 0.000 0.921 33 F CB 1.929 40.920 39.000 -0.015 0.000 1.209 33 F HN 0.533 nan 8.300 nan 0.000 0.462 34 S N 3.734 118.903 115.700 -0.885 0.000 2.540 34 S HA 0.372 4.841 4.470 -0.002 0.000 0.275 34 S C -0.460 173.705 174.600 -0.724 0.000 1.123 34 S CA -0.797 57.075 58.200 -0.547 0.000 0.907 34 S CB 1.560 64.596 63.200 -0.274 0.000 1.081 34 S HN 0.672 nan 8.310 nan 0.000 0.476 35 N N 1.907 120.457 118.700 -0.250 0.000 2.244 35 N HA -0.010 4.729 4.740 -0.002 0.000 0.183 35 N C 0.194 175.675 175.510 -0.048 0.000 1.016 35 N CA 0.833 53.842 53.050 -0.068 0.000 0.866 35 N CB -0.449 38.083 38.487 0.075 0.000 0.980 35 N HN 0.730 nan 8.380 nan 0.000 0.430 36 Q N 0.802 120.561 119.800 -0.068 0.000 2.282 36 Q HA -0.088 4.251 4.340 -0.002 0.000 0.276 36 Q C -0.694 175.301 176.000 -0.009 0.000 1.198 36 Q CA 0.104 55.891 55.803 -0.026 0.000 0.943 36 Q CB -0.446 28.258 28.738 -0.057 0.000 1.275 36 Q HN 0.430 nan 8.270 nan 0.000 0.424 37 Y N 3.882 124.152 120.300 -0.050 0.000 2.683 37 Y HA -0.039 4.510 4.550 -0.002 0.000 0.355 37 Y C -0.375 175.502 175.900 -0.037 0.000 1.199 37 Y CA -0.118 57.960 58.100 -0.035 0.000 1.654 37 Y CB 0.083 38.548 38.460 0.007 0.000 1.361 37 Y HN 0.287 nan 8.280 nan 0.000 0.493 38 K N 6.503 126.684 120.400 -0.364 0.000 2.180 38 K HA 0.353 4.672 4.320 -0.002 0.000 0.250 38 K C 0.263 176.514 176.600 -0.581 0.000 1.135 38 K CA -0.188 55.841 56.287 -0.429 0.000 1.037 38 K CB 0.237 32.589 32.500 -0.248 0.000 1.624 38 K HN 0.803 nan 8.250 nan 0.000 0.382 39 A N 2.308 124.535 122.820 -0.989 0.000 2.608 39 A HA -0.088 4.230 4.320 -0.002 0.000 0.246 39 A C 0.278 177.544 177.584 -0.529 0.000 0.998 39 A CA 0.463 52.064 52.037 -0.726 0.000 0.796 39 A CB -0.247 18.461 19.000 -0.487 0.000 0.895 39 A HN 0.564 nan 8.150 nan 0.000 0.508 40 T N 4.689 119.021 114.554 -0.369 0.000 2.738 40 T HA 0.393 4.742 4.350 -0.002 0.000 0.293 40 T C 0.393 174.747 174.700 -0.577 0.000 0.913 40 T CA 0.219 62.115 62.100 -0.340 0.000 1.103 40 T CB -0.425 68.361 68.868 -0.137 0.000 0.880 40 T HN 0.411 nan 8.240 nan 0.000 0.526 41 I N 2.897 123.090 120.570 -0.629 0.000 2.575 41 I HA 0.434 4.603 4.170 -0.002 0.000 0.285 41 I C 1.558 177.563 176.117 -0.187 0.000 1.085 41 I CA -0.037 60.930 61.300 -0.556 0.000 1.403 41 I CB 0.053 37.843 38.000 -0.350 0.000 1.409 41 I HN 0.833 nan 8.210 nan 0.000 0.557 42 G N 4.396 113.174 108.800 -0.036 0.000 2.602 42 G HA2 -0.087 3.872 3.960 -0.002 0.000 0.306 42 G HA3 -0.087 3.872 3.960 -0.002 0.000 0.306 42 G C -0.233 174.639 174.900 -0.046 0.000 1.301 42 G CA 0.133 45.223 45.100 -0.017 0.000 0.974 42 G HN 1.358 nan 8.290 nan 0.000 0.547 43 A N -0.602 122.193 122.820 -0.042 0.000 2.442 43 A HA 0.660 4.979 4.320 -0.002 0.000 0.284 43 A C -0.584 177.105 177.584 0.175 0.000 1.058 43 A CA 0.788 52.851 52.037 0.043 0.000 0.738 43 A CB 1.826 20.713 19.000 -0.189 0.000 1.242 43 A HN 0.922 nan 8.150 nan 0.000 0.421 44 D N 0.697 121.164 120.400 0.111 0.000 2.668 44 D HA 0.847 5.486 4.640 -0.002 0.000 0.249 44 D C -0.597 175.610 176.300 -0.154 0.000 1.150 44 D CA 0.013 53.983 54.000 -0.049 0.000 1.090 44 D CB 1.293 41.974 40.800 -0.198 0.000 1.244 44 D HN 0.591 nan 8.370 nan 0.000 0.636 45 F N -1.291 118.352 119.950 -0.511 0.000 2.711 45 F HA 0.678 5.205 4.527 -0.000 0.000 0.313 45 F C -2.038 173.536 175.800 -0.376 0.000 1.141 45 F CA -1.006 56.623 58.000 -0.619 0.000 0.941 45 F CB 0.918 39.090 39.000 -1.381 0.000 1.349 45 F HN 0.154 nan 8.300 nan 0.000 0.464 46 L N 1.570 122.783 121.223 -0.015 0.000 2.422 46 L HA 0.653 4.992 4.340 -0.002 0.000 0.264 46 L C -0.599 176.326 176.870 0.092 0.000 0.984 46 L CA -0.959 53.856 54.840 -0.042 0.000 0.819 46 L CB 2.718 44.714 42.059 -0.106 0.000 1.330 46 L HN 0.967 nan 8.230 nan 0.000 0.410 47 T N -0.617 113.974 114.554 0.062 0.000 2.795 47 T HA 0.590 4.939 4.350 -0.002 0.000 0.282 47 T C -0.565 174.093 174.700 -0.070 0.000 0.980 47 T CA -0.685 61.435 62.100 0.032 0.000 1.012 47 T CB 1.790 70.698 68.868 0.067 0.000 0.936 47 T HN 0.465 nan 8.240 nan 0.000 0.457 48 K N 2.313 122.654 120.400 -0.099 0.000 2.324 48 K HA 0.442 4.760 4.320 -0.002 0.000 0.253 48 K C -0.753 175.788 176.600 -0.097 0.000 0.932 48 K CA -0.532 55.644 56.287 -0.184 0.000 0.799 48 K CB 1.842 34.091 32.500 -0.417 0.000 1.154 48 K HN 0.771 nan 8.250 nan 0.000 0.425 49 E N 2.785 122.932 120.200 -0.090 0.000 2.174 49 E HA 0.429 4.778 4.350 -0.002 0.000 0.282 49 E C -1.478 175.099 176.600 -0.037 0.000 0.992 49 E CA -0.773 55.602 56.400 -0.043 0.000 0.803 49 E CB 1.690 31.369 29.700 -0.034 0.000 1.090 49 E HN 0.404 nan 8.360 nan 0.000 0.396 50 V N 4.255 124.171 119.914 0.005 0.000 3.078 50 V HA 0.508 4.627 4.120 -0.002 0.000 0.311 50 V C -1.406 174.709 176.094 0.035 0.000 1.138 50 V CA -0.870 61.450 62.300 0.034 0.000 1.007 50 V CB 2.206 34.090 31.823 0.102 0.000 1.045 50 V HN 0.739 nan 8.190 nan 0.000 0.432 51 M N 4.898 124.520 119.600 0.038 0.000 2.149 51 M HA 0.681 5.160 4.480 -0.002 0.000 0.342 51 M C -1.425 174.897 176.300 0.037 0.000 1.068 51 M CA -0.124 55.194 55.300 0.030 0.000 0.991 51 M CB 1.185 33.798 32.600 0.022 0.000 1.596 51 M HN 0.434 nan 8.290 nan 0.000 0.439 52 V N 4.234 124.167 119.914 0.032 0.000 2.448 52 V HA 0.397 4.516 4.120 -0.002 0.000 0.295 52 V C -0.536 175.570 176.094 0.021 0.000 1.025 52 V CA -1.038 61.280 62.300 0.030 0.000 0.859 52 V CB 1.587 33.428 31.823 0.030 0.000 0.988 52 V HN 0.883 nan 8.190 nan 0.000 0.431 53 D N 3.817 124.229 120.400 0.019 0.000 3.060 53 D HA -0.193 4.446 4.640 -0.002 0.000 0.209 53 D C 0.513 176.821 176.300 0.012 0.000 1.232 53 D CA 1.360 55.369 54.000 0.015 0.000 0.841 53 D CB -0.586 40.222 40.800 0.013 0.000 0.863 53 D HN 0.962 nan 8.370 nan 0.000 0.389 54 D N -0.703 119.705 120.400 0.012 0.000 3.059 54 D HA -0.244 4.395 4.640 -0.002 0.000 0.220 54 D C -0.000 176.305 176.300 0.010 0.000 1.169 54 D CA 1.200 55.206 54.000 0.010 0.000 0.902 54 D CB -0.541 40.264 40.800 0.008 0.000 1.116 54 D HN 0.591 nan 8.370 nan 0.000 0.417 55 R N -0.537 119.970 120.500 0.012 0.000 2.522 55 R HA 0.512 4.851 4.340 -0.002 0.000 0.283 55 R C -0.891 175.418 176.300 0.014 0.000 1.074 55 R CA -0.874 55.233 56.100 0.011 0.000 0.925 55 R CB 1.335 31.641 30.300 0.010 0.000 1.205 55 R HN -0.126 nan 8.270 nan 0.000 0.436 56 L N 2.842 124.072 121.223 0.012 0.000 2.361 56 L HA 0.321 4.660 4.340 -0.002 0.000 0.278 56 L C -0.296 176.583 176.870 0.014 0.000 1.113 56 L CA -0.126 54.721 54.840 0.012 0.000 0.849 56 L CB 1.101 43.164 42.059 0.007 0.000 1.155 56 L HN 0.296 nan 8.230 nan 0.000 0.452 57 V N 2.326 122.251 119.914 0.020 0.000 2.495 57 V HA 0.409 4.528 4.120 -0.002 0.000 0.298 57 V C 0.026 176.134 176.094 0.024 0.000 1.031 57 V CA -0.584 61.730 62.300 0.025 0.000 0.871 57 V CB 2.146 33.990 31.823 0.036 0.000 0.988 57 V HN 0.751 nan 8.190 nan 0.000 0.432 58 T N 6.560 121.126 114.554 0.021 0.000 2.738 58 T HA 0.452 4.800 4.350 -0.002 0.000 0.298 58 T C -0.084 174.635 174.700 0.031 0.000 0.962 58 T CA -0.184 61.926 62.100 0.017 0.000 0.972 58 T CB 0.376 69.250 68.868 0.010 0.000 0.928 58 T HN 0.414 nan 8.240 nan 0.000 0.474 59 M N 3.440 123.065 119.600 0.042 0.000 2.063 59 M HA 0.250 4.728 4.480 -0.002 0.000 0.348 59 M C 0.158 176.494 176.300 0.061 0.000 1.180 59 M CA -0.400 54.945 55.300 0.075 0.000 1.059 59 M CB 1.304 33.981 32.600 0.128 0.000 1.544 59 M HN 0.551 nan 8.290 nan 0.000 0.447 60 Q N 3.875 123.710 119.800 0.058 0.000 2.349 60 Q HA 0.446 4.785 4.340 -0.002 0.000 0.254 60 Q C -1.241 174.826 176.000 0.111 0.000 0.980 60 Q CA -0.192 55.611 55.803 0.002 0.000 0.924 60 Q CB 0.730 29.396 28.738 -0.119 0.000 1.209 60 Q HN 0.630 nan 8.270 nan 0.000 0.445 61 I N 4.083 124.710 120.570 0.094 0.000 2.328 61 I HA 0.217 4.386 4.170 -0.002 0.000 0.287 61 I C -0.976 175.240 176.117 0.164 0.000 1.012 61 I CA -0.505 60.910 61.300 0.193 0.000 1.195 61 I CB 0.651 38.760 38.000 0.180 0.000 1.350 61 I HN 0.530 nan 8.210 nan 0.000 0.464 62 W N 5.529 126.942 121.300 0.189 0.000 2.358 62 W HA 0.271 4.931 4.660 -0.001 0.000 0.307 62 W C 0.248 176.896 176.519 0.216 0.000 1.203 62 W CA -0.224 57.268 57.345 0.245 0.000 1.279 62 W CB 0.471 30.063 29.460 0.221 0.000 1.264 62 W HN 0.341 nan 8.180 nan 0.000 0.474 63 D N 2.856 123.455 120.400 0.332 0.000 2.193 63 D HA 0.352 4.991 4.640 -0.002 0.000 0.244 63 D C 0.076 176.514 176.300 0.229 0.000 1.064 63 D CA -0.197 53.939 54.000 0.228 0.000 0.845 63 D CB 1.183 42.050 40.800 0.112 0.000 1.148 63 D HN 0.301 nan 8.370 nan 0.000 0.464 64 T N 0.016 114.692 114.554 0.204 0.000 2.919 64 T HA 0.776 5.125 4.350 -0.002 0.000 0.282 64 T C -0.212 174.554 174.700 0.110 0.000 1.020 64 T CA -1.064 61.140 62.100 0.174 0.000 0.994 64 T CB 1.358 70.382 68.868 0.260 0.000 1.180 64 T HN 0.387 nan 8.240 nan 0.000 0.566 65 A N 0.421 123.314 122.820 0.121 0.000 2.280 65 A HA 0.655 4.974 4.320 -0.002 0.000 0.320 65 A C 1.486 179.236 177.584 0.276 0.000 1.366 65 A CA -0.284 51.846 52.037 0.155 0.000 0.938 65 A CB -0.202 18.890 19.000 0.153 0.000 1.157 65 A HN 1.153 nan 8.150 nan 0.000 0.536 66 G N 1.544 110.503 108.800 0.266 0.000 2.469 66 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 66 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 66 G C 0.888 176.039 174.900 0.418 0.000 1.150 66 G CA 0.909 46.231 45.100 0.370 0.000 0.763 66 G HN 0.746 nan 8.290 nan 0.000 0.561 67 Q N -0.418 119.614 119.800 0.387 0.000 2.432 67 Q HA 0.230 4.569 4.340 -0.002 0.000 0.264 67 Q C 1.139 177.306 176.000 0.277 0.000 1.035 67 Q CA 0.183 56.191 55.803 0.343 0.000 0.908 67 Q CB 0.757 29.760 28.738 0.442 0.000 1.280 67 Q HN 0.473 nan 8.270 nan 0.000 0.455 68 E N 1.954 122.244 120.200 0.150 0.000 2.474 68 E HA -0.062 4.287 4.350 -0.002 0.000 0.194 68 E C 1.379 177.968 176.600 -0.018 0.000 1.041 68 E CA 0.014 56.465 56.400 0.085 0.000 0.874 68 E CB 0.293 30.022 29.700 0.048 0.000 0.914 68 E HN 0.516 nan 8.360 nan 0.000 0.498 69 R N -0.358 120.059 120.500 -0.138 0.000 2.152 69 R HA -0.079 4.259 4.340 -0.002 0.000 0.232 69 R C -0.118 175.799 176.300 -0.638 0.000 1.117 69 R CA 0.932 56.739 56.100 -0.488 0.000 0.981 69 R CB 0.089 29.901 30.300 -0.813 0.000 0.870 69 R HN 0.091 nan 8.270 nan 0.000 0.451 70 F N 0.707 120.693 119.950 0.059 0.000 2.530 70 F HA 0.348 4.873 4.527 -0.002 0.000 0.318 70 F C -0.543 175.282 175.800 0.042 0.000 1.356 70 F CA -0.759 57.266 58.000 0.043 0.000 1.135 70 F CB 0.921 39.944 39.000 0.039 0.000 1.315 70 F HN -0.274 nan 8.300 nan 0.000 0.549 71 Q N 1.502 121.381 119.800 0.131 0.000 2.341 71 Q HA 0.556 4.895 4.340 -0.002 0.000 0.268 71 Q C -0.703 175.336 176.000 0.066 0.000 1.013 71 Q CA -0.422 55.442 55.803 0.102 0.000 0.798 71 Q CB 2.426 31.218 28.738 0.090 0.000 1.253 71 Q HN 0.307 nan 8.270 nan 0.000 0.457 72 S N 3.428 119.159 115.700 0.050 0.000 2.626 72 S HA 0.528 4.997 4.470 -0.002 0.000 0.275 72 S C -1.231 173.380 174.600 0.018 0.000 1.175 72 S CA -0.466 57.755 58.200 0.034 0.000 0.982 72 S CB 0.555 63.775 63.200 0.033 0.000 1.093 72 S HN 0.555 nan 8.310 nan 0.000 0.472 73 L N 4.773 126.015 121.223 0.033 0.000 2.460 73 L HA 0.447 4.786 4.340 -0.002 0.000 0.275 73 L C 0.217 177.119 176.870 0.053 0.000 1.448 73 L CA 0.719 55.585 54.840 0.043 0.000 0.679 73 L CB 0.239 42.318 42.059 0.032 0.000 0.945 73 L HN 1.138 nan 8.230 nan 0.000 0.517 74 G N 1.023 109.869 108.800 0.077 0.000 2.244 74 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.163 74 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.163 74 G C -0.126 174.854 174.900 0.133 0.000 1.064 74 G CA -0.221 44.933 45.100 0.090 0.000 0.757 74 G HN 0.416 nan 8.290 nan 0.000 0.484 75 V N -1.553 118.468 119.914 0.179 0.000 2.568 75 V HA 0.389 4.508 4.120 -0.002 0.000 0.270 75 V C 1.331 177.685 176.094 0.434 0.000 0.963 75 V CA 0.997 63.434 62.300 0.228 0.000 1.161 75 V CB 0.042 31.953 31.823 0.148 0.000 0.969 75 V HN 1.477 nan 8.190 nan 0.000 0.464 76 A N 4.698 127.689 122.820 0.286 0.000 2.460 76 A HA 0.421 4.740 4.320 -0.002 0.000 0.258 76 A C 1.208 178.893 177.584 0.169 0.000 1.300 76 A CA 0.042 52.217 52.037 0.229 0.000 0.913 76 A CB -0.517 18.547 19.000 0.106 0.000 1.031 76 A HN 1.104 nan 8.150 nan 0.000 0.512 77 F N -2.285 117.572 119.950 -0.156 0.000 2.451 77 F HA -0.100 4.425 4.527 -0.002 0.000 0.299 77 F C 1.550 177.088 175.800 -0.437 0.000 1.101 77 F CA 0.532 58.301 58.000 -0.384 0.000 1.436 77 F CB -0.529 38.174 39.000 -0.495 0.000 1.074 77 F HN 0.250 nan 8.300 nan 0.000 0.553 78 Y N 2.430 122.339 120.300 -0.652 0.000 2.097 78 Y HA -0.145 4.404 4.550 -0.001 0.000 0.282 78 Y C 1.638 177.283 175.900 -0.426 0.000 1.152 78 Y CA 1.113 58.816 58.100 -0.662 0.000 1.136 78 Y CB -0.446 37.771 38.460 -0.405 0.000 0.975 78 Y HN 0.010 nan 8.280 nan 0.000 0.498 79 R N 0.405 120.817 120.500 -0.146 0.000 2.694 79 R HA 0.294 4.633 4.340 -0.002 0.000 0.268 79 R C 1.196 177.427 176.300 -0.114 0.000 1.061 79 R CA 0.556 56.575 56.100 -0.136 0.000 1.133 79 R CB -0.087 30.146 30.300 -0.111 0.000 1.020 79 R HN 0.484 nan 8.270 nan 0.000 0.475 80 G N -0.201 108.568 108.800 -0.052 0.000 2.179 80 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.260 80 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.260 80 G C 0.348 175.262 174.900 0.022 0.000 0.977 80 G CA 0.188 45.277 45.100 -0.019 0.000 0.641 80 G HN 1.034 nan 8.290 nan 0.000 0.533 81 A N -0.144 122.712 122.820 0.061 0.000 2.483 81 A HA 0.533 4.852 4.320 -0.002 0.000 0.238 81 A C 0.996 178.789 177.584 0.350 0.000 1.070 81 A CA 1.005 53.165 52.037 0.205 0.000 0.770 81 A CB 0.290 19.526 19.000 0.393 0.000 1.008 81 A HN 0.281 nan 8.150 nan 0.000 0.497 82 D N -0.609 119.922 120.400 0.218 0.000 2.479 82 D HA 0.179 4.818 4.640 -0.002 0.000 0.221 82 D C -0.585 175.574 176.300 -0.235 0.000 1.104 82 D CA 0.557 54.568 54.000 0.019 0.000 0.849 82 D CB 0.809 41.604 40.800 -0.009 0.000 1.072 82 D HN 0.493 nan 8.370 nan 0.000 0.502 83 C N 1.309 120.563 119.300 -0.078 0.000 2.989 83 C HA 0.390 4.848 4.460 -0.002 0.000 0.397 83 C C -0.874 174.070 174.990 -0.078 0.000 1.022 83 C CA -1.048 57.844 59.018 -0.210 0.000 1.232 83 C CB 0.036 27.669 27.740 -0.177 0.000 1.638 83 C HN 0.356 nan 8.230 nan 0.000 0.534 84 C N 6.631 125.811 119.300 -0.200 0.000 2.307 84 C HA 0.821 5.280 4.460 -0.002 0.000 0.340 84 C C -0.132 174.817 174.990 -0.069 0.000 1.275 84 C CA -0.054 58.778 59.018 -0.310 0.000 1.811 84 C CB -0.170 26.984 27.740 -0.977 0.000 2.372 84 C HN 0.776 nan 8.230 nan 0.000 0.531 85 V N 7.943 127.847 119.914 -0.016 0.000 2.394 85 V HA 0.406 4.524 4.120 -0.002 0.000 0.282 85 V C -0.039 176.084 176.094 0.049 0.000 1.031 85 V CA -0.300 62.005 62.300 0.009 0.000 0.881 85 V CB 1.317 33.103 31.823 -0.061 0.000 0.982 85 V HN 0.755 nan 8.190 nan 0.000 0.451 86 L N 5.630 126.919 121.223 0.110 0.000 2.276 86 L HA 0.555 4.894 4.340 -0.002 0.000 0.286 86 L C -0.607 176.319 176.870 0.093 0.000 1.024 86 L CA -0.535 54.369 54.840 0.106 0.000 0.826 86 L CB 1.714 43.898 42.059 0.208 0.000 1.211 86 L HN 0.385 nan 8.230 nan 0.000 0.422 87 V N 4.346 124.263 119.914 0.006 0.000 2.357 87 V HA 0.422 4.541 4.120 -0.002 0.000 0.284 87 V C -0.186 175.962 176.094 0.091 0.000 1.018 87 V CA -0.549 61.754 62.300 0.006 0.000 0.841 87 V CB 1.046 32.851 31.823 -0.030 0.000 0.991 87 V HN 0.509 nan 8.190 nan 0.000 0.437 88 F N 1.808 121.812 119.950 0.090 0.000 2.575 88 F HA 0.824 5.350 4.527 -0.001 0.000 0.330 88 F C -0.388 175.501 175.800 0.149 0.000 1.056 88 F CA -1.297 56.777 58.000 0.124 0.000 0.964 88 F CB 1.340 40.441 39.000 0.168 0.000 1.258 88 F HN 0.392 nan 8.300 nan 0.000 0.484 89 D N 1.867 122.480 120.400 0.354 0.000 2.373 89 D HA 0.179 4.818 4.640 -0.002 0.000 0.227 89 D C 1.089 177.608 176.300 0.366 0.000 1.091 89 D CA -0.497 53.639 54.000 0.227 0.000 0.840 89 D CB 1.768 42.683 40.800 0.192 0.000 1.060 89 D HN 0.640 nan 8.370 nan 0.000 0.502 90 V N 2.281 122.360 119.914 0.274 0.000 2.828 90 V HA -0.166 3.953 4.120 -0.002 0.000 0.260 90 V C 1.504 177.718 176.094 0.201 0.000 1.101 90 V CA 2.198 64.693 62.300 0.326 0.000 1.123 90 V CB -1.537 30.426 31.823 0.234 0.000 0.704 90 V HN 0.677 nan 8.190 nan 0.000 0.493 91 T N -2.526 112.122 114.554 0.155 0.000 3.144 91 T HA 0.632 4.981 4.350 -0.002 0.000 0.249 91 T C 0.564 175.295 174.700 0.051 0.000 1.089 91 T CA 0.442 62.581 62.100 0.065 0.000 0.989 91 T CB 0.032 68.882 68.868 -0.030 0.000 0.992 91 T HN 1.208 nan 8.240 nan 0.000 0.540 92 A N 1.968 124.852 122.820 0.106 0.000 2.651 92 A HA 0.679 4.997 4.320 -0.002 0.000 0.290 92 A C -2.298 175.352 177.584 0.110 0.000 1.185 92 A CA -1.417 50.674 52.037 0.091 0.000 0.746 92 A CB 1.393 20.451 19.000 0.097 0.000 1.213 92 A HN 0.045 nan 8.150 nan 0.000 0.429 93 P HA -0.130 nan 4.420 nan 0.000 0.221 93 P C 1.048 178.390 177.300 0.070 0.000 1.145 93 P CA 1.198 64.315 63.100 0.028 0.000 0.795 93 P CB 0.295 31.984 31.700 -0.017 0.000 0.775 94 N N -1.291 117.451 118.700 0.069 0.000 2.244 94 N HA -0.096 4.642 4.740 -0.002 0.000 0.183 94 N C 1.584 177.154 175.510 0.099 0.000 1.016 94 N CA 1.744 54.834 53.050 0.067 0.000 0.866 94 N CB -1.059 37.462 38.487 0.057 0.000 0.980 94 N HN 0.270 nan 8.380 nan 0.000 0.430 95 T N -2.834 111.813 114.554 0.154 0.000 3.055 95 T HA -0.024 4.325 4.350 -0.002 0.000 0.265 95 T C 1.705 176.520 174.700 0.191 0.000 1.111 95 T CA 0.280 62.509 62.100 0.215 0.000 1.118 95 T CB -0.421 68.608 68.868 0.267 0.000 0.909 95 T HN 0.176 nan 8.240 nan 0.000 0.501 96 F N 1.736 121.623 119.950 -0.104 0.000 2.317 96 F HA 0.381 4.907 4.527 -0.002 0.000 0.293 96 F C 2.149 177.677 175.800 -0.453 0.000 1.085 96 F CA 0.413 58.126 58.000 -0.479 0.000 1.390 96 F CB 0.042 38.587 39.000 -0.758 0.000 1.077 96 F HN -0.058 nan 8.300 nan 0.000 0.517 97 K N -0.240 120.083 120.400 -0.130 0.000 2.211 97 K HA -0.103 4.216 4.320 -0.002 0.000 0.203 97 K C 1.676 178.130 176.600 -0.244 0.000 1.050 97 K CA 1.659 57.827 56.287 -0.198 0.000 0.945 97 K CB -0.385 32.090 32.500 -0.042 0.000 0.732 97 K HN 0.393 nan 8.250 nan 0.000 0.451 98 T N -0.923 113.548 114.554 -0.137 0.000 3.148 98 T HA 0.097 4.446 4.350 -0.002 0.000 0.253 98 T C 1.696 176.396 174.700 0.001 0.000 1.134 98 T CA 0.165 62.237 62.100 -0.047 0.000 1.051 98 T CB -0.100 68.836 68.868 0.114 0.000 0.959 98 T HN 0.048 nan 8.240 nan 0.000 0.525 99 L N 0.918 122.011 121.223 -0.216 0.000 2.056 99 L HA -0.058 4.281 4.340 -0.002 0.000 0.207 99 L C 2.674 179.568 176.870 0.040 0.000 1.078 99 L CA 1.387 56.130 54.840 -0.161 0.000 0.749 99 L CB -0.526 41.056 42.059 -0.796 0.000 0.901 99 L HN 0.210 nan 8.230 nan 0.000 0.433 100 D N -0.231 120.173 120.400 0.006 0.000 2.133 100 D HA -0.200 4.439 4.640 -0.002 0.000 0.195 100 D C 2.347 178.688 176.300 0.069 0.000 0.997 100 D CA 1.956 56.062 54.000 0.177 0.000 0.840 100 D CB 0.007 40.914 40.800 0.180 0.000 0.947 100 D HN 0.344 nan 8.370 nan 0.000 0.452 101 S N -0.564 115.125 115.700 -0.017 0.000 2.383 101 S HA -0.174 4.295 4.470 -0.002 0.000 0.227 101 S C 2.083 176.626 174.600 -0.095 0.000 1.026 101 S CA 0.710 58.846 58.200 -0.106 0.000 0.981 101 S CB -0.842 62.224 63.200 -0.223 0.000 0.818 101 S HN 0.401 nan 8.310 nan 0.000 0.472 102 W N 1.744 123.068 121.300 0.040 0.000 2.381 102 W HA 0.149 4.808 4.660 -0.002 0.000 0.301 102 W C 3.089 179.676 176.519 0.113 0.000 1.205 102 W CA 0.784 58.187 57.345 0.097 0.000 1.285 102 W CB -0.167 29.355 29.460 0.103 0.000 1.133 102 W HN 0.241 nan 8.180 nan 0.000 0.521 103 R N 0.726 121.388 120.500 0.271 0.000 2.073 103 R HA -0.165 4.174 4.340 -0.002 0.000 0.234 103 R C 1.593 177.969 176.300 0.126 0.000 1.134 103 R CA 2.079 58.220 56.100 0.067 0.000 0.952 103 R CB -0.579 29.594 30.300 -0.211 0.000 0.850 103 R HN 0.084 nan 8.270 nan 0.000 0.433 104 D N 0.515 120.959 120.400 0.074 0.000 2.104 104 D HA -0.187 4.452 4.640 -0.002 0.000 0.194 104 D C 1.826 178.144 176.300 0.031 0.000 0.994 104 D CA 1.005 55.029 54.000 0.040 0.000 0.830 104 D CB -0.279 40.521 40.800 0.000 0.000 0.959 104 D HN 0.252 nan 8.370 nan 0.000 0.452 105 E N -0.043 120.180 120.200 0.038 0.000 2.077 105 E HA -0.156 4.193 4.350 -0.002 0.000 0.193 105 E C 2.060 178.604 176.600 -0.094 0.000 0.989 105 E CA 0.377 56.764 56.400 -0.021 0.000 0.800 105 E CB -0.357 29.344 29.700 0.002 0.000 0.746 105 E HN 0.286 nan 8.360 nan 0.000 0.452 106 F N 1.314 121.215 119.950 -0.082 0.000 2.069 106 F HA -0.202 4.324 4.527 -0.002 0.000 0.298 106 F C 2.226 177.897 175.800 -0.216 0.000 1.113 106 F CA 1.375 59.255 58.000 -0.200 0.000 1.214 106 F CB -0.383 38.693 39.000 0.125 0.000 0.978 106 F HN -0.051 nan 8.300 nan 0.000 0.474 107 L N 0.012 121.206 121.223 -0.047 0.000 2.191 107 L HA -0.237 4.102 4.340 -0.002 0.000 0.212 107 L C 2.316 179.037 176.870 -0.248 0.000 1.103 107 L CA 0.364 55.112 54.840 -0.154 0.000 0.769 107 L CB -0.618 41.486 42.059 0.076 0.000 0.908 107 L HN 0.248 nan 8.230 nan 0.000 0.438 108 I N -0.654 119.786 120.570 -0.218 0.000 2.353 108 I HA -0.186 3.983 4.170 -0.002 0.000 0.248 108 I C 2.528 178.490 176.117 -0.258 0.000 1.119 108 I CA 1.254 62.439 61.300 -0.191 0.000 1.417 108 I CB -0.937 36.979 38.000 -0.140 0.000 1.078 108 I HN 0.381 nan 8.210 nan 0.000 0.421 109 Q N 0.606 120.165 119.800 -0.402 0.000 2.089 109 Q HA 0.080 4.419 4.340 -0.002 0.000 0.195 109 Q C 2.320 178.079 176.000 -0.401 0.000 0.963 109 Q CA 1.600 57.165 55.803 -0.397 0.000 0.834 109 Q CB -0.285 28.067 28.738 -0.643 0.000 0.906 109 Q HN 0.472 nan 8.270 nan 0.000 0.452 110 A N 1.395 123.814 122.820 -0.669 0.000 2.123 110 A HA 0.000 4.319 4.320 -0.002 0.000 0.214 110 A C 1.053 178.387 177.584 -0.417 0.000 1.152 110 A CA 0.716 52.394 52.037 -0.599 0.000 0.728 110 A CB -0.343 18.033 19.000 -1.039 0.000 0.814 110 A HN 0.383 nan 8.150 nan 0.000 0.464 111 S N 0.843 116.312 115.700 -0.385 0.000 3.290 111 S HA -0.109 4.359 4.470 -0.002 0.000 0.236 111 S C -1.792 172.701 174.600 -0.178 0.000 0.622 111 S CA 0.328 58.384 58.200 -0.239 0.000 1.360 111 S CB -1.780 61.326 63.200 -0.156 0.000 0.818 111 S HN 0.586 nan 8.310 nan 0.000 0.366 112 P HA 0.179 nan 4.420 nan 0.000 0.269 112 P C 0.410 177.707 177.300 -0.005 0.000 1.209 112 P CA -0.457 62.601 63.100 -0.070 0.000 0.776 112 P CB 0.497 32.187 31.700 -0.016 0.000 0.876 113 R N 0.698 121.212 120.500 0.024 0.000 2.694 113 R HA 0.190 4.529 4.340 -0.002 0.000 0.268 113 R C 0.035 176.372 176.300 0.062 0.000 1.061 113 R CA -0.438 55.680 56.100 0.029 0.000 1.133 113 R CB -0.343 29.970 30.300 0.020 0.000 1.020 113 R HN 0.382 nan 8.270 nan 0.000 0.475 114 D N 0.980 121.410 120.400 0.050 0.000 2.746 114 D HA -0.068 4.570 4.640 -0.002 0.000 0.241 114 D C -1.599 174.764 176.300 0.106 0.000 1.140 114 D CA 0.382 54.421 54.000 0.065 0.000 0.707 114 D CB -0.250 40.586 40.800 0.060 0.000 1.034 114 D HN 0.591 nan 8.370 nan 0.000 0.423 115 P HA -0.128 nan 4.420 nan 0.000 0.221 115 P C 0.971 178.388 177.300 0.196 0.000 1.145 115 P CA 0.909 64.085 63.100 0.126 0.000 0.795 115 P CB 0.232 31.971 31.700 0.065 0.000 0.775 116 E N -1.728 118.556 120.200 0.140 0.000 2.474 116 E HA 0.092 4.441 4.350 -0.002 0.000 0.195 116 E C 0.738 177.415 176.600 0.127 0.000 1.039 116 E CA 0.182 56.663 56.400 0.135 0.000 0.881 116 E CB -0.217 29.522 29.700 0.066 0.000 0.970 116 E HN 0.316 nan 8.360 nan 0.000 0.486 117 N N 0.208 118.984 118.700 0.126 0.000 2.230 117 N HA 0.021 4.760 4.740 -0.002 0.000 0.202 117 N C -0.205 175.357 175.510 0.086 0.000 1.119 117 N CA -0.149 52.952 53.050 0.086 0.000 0.851 117 N CB 0.221 38.734 38.487 0.044 0.000 0.990 117 N HN 0.052 nan 8.380 nan 0.000 0.497 118 F N 4.286 124.246 119.950 0.017 0.000 2.543 118 F HA 0.129 4.655 4.527 -0.002 0.000 0.375 118 F C -1.625 174.057 175.800 -0.197 0.000 1.075 118 F CA -1.752 56.194 58.000 -0.089 0.000 1.225 118 F CB 0.610 39.549 39.000 -0.101 0.000 1.099 118 F HN -0.022 nan 8.300 nan 0.000 0.561 119 P HA 0.041 nan 4.420 nan 0.000 0.269 119 P C -1.159 175.888 177.300 -0.422 0.000 1.252 119 P CA 0.477 63.322 63.100 -0.424 0.000 0.780 119 P CB -0.058 31.367 31.700 -0.459 0.000 0.829 120 F N 2.458 122.426 119.950 0.030 0.000 2.450 120 F HA 0.419 4.944 4.527 -0.002 0.000 0.332 120 F C 0.481 176.313 175.800 0.053 0.000 1.093 120 F CA -0.793 57.238 58.000 0.052 0.000 1.003 120 F CB 1.862 40.918 39.000 0.093 0.000 1.151 120 F HN 0.034 nan 8.300 nan 0.000 0.474 121 V N 3.471 123.526 119.914 0.235 0.000 2.588 121 V HA 0.528 4.647 4.120 -0.002 0.000 0.304 121 V C -0.788 175.446 176.094 0.235 0.000 1.042 121 V CA -0.890 61.528 62.300 0.197 0.000 0.877 121 V CB 1.978 33.826 31.823 0.041 0.000 0.996 121 V HN 0.474 nan 8.190 nan 0.000 0.425 122 V N 5.947 126.067 119.914 0.344 0.000 2.417 122 V HA 0.500 4.619 4.120 -0.002 0.000 0.291 122 V C -0.328 175.981 176.094 0.357 0.000 1.024 122 V CA -0.456 62.099 62.300 0.425 0.000 0.861 122 V CB 1.632 33.831 31.823 0.628 0.000 0.985 122 V HN 0.636 nan 8.190 nan 0.000 0.436 123 L N 4.398 125.702 121.223 0.134 0.000 2.298 123 L HA 0.575 4.914 4.340 -0.002 0.000 0.284 123 L C 0.923 177.574 176.870 -0.364 0.000 1.013 123 L CA -0.477 54.307 54.840 -0.093 0.000 0.824 123 L CB 1.595 43.566 42.059 -0.147 0.000 1.221 123 L HN 0.765 nan 8.230 nan 0.000 0.418 124 G N 2.814 111.329 108.800 -0.474 0.000 2.865 124 G HA2 0.012 3.971 3.960 -0.002 0.000 0.292 124 G HA3 0.012 3.971 3.960 -0.002 0.000 0.292 124 G C 0.034 174.682 174.900 -0.419 0.000 0.800 124 G CA -0.290 44.319 45.100 -0.818 0.000 1.838 124 G HN 0.747 nan 8.290 nan 0.000 0.535 125 N N 1.388 119.869 118.700 -0.366 0.000 2.508 125 N HA 0.122 4.861 4.740 -0.002 0.000 0.264 125 N C 0.358 175.843 175.510 -0.042 0.000 1.216 125 N CA 0.035 53.001 53.050 -0.140 0.000 0.943 125 N CB 0.202 38.647 38.487 -0.069 0.000 1.113 125 N HN 0.446 nan 8.380 nan 0.000 0.447 126 K N 1.193 121.590 120.400 -0.005 0.000 3.311 126 K HA -0.091 4.228 4.320 -0.002 0.000 0.273 126 K C 0.933 177.574 176.600 0.067 0.000 1.362 126 K CA 0.483 56.806 56.287 0.060 0.000 0.823 126 K CB -1.882 30.761 32.500 0.237 0.000 1.719 126 K HN 0.683 nan 8.250 nan 0.000 0.514 127 I N -0.830 119.746 120.570 0.010 0.000 3.241 127 I HA -0.145 4.024 4.170 -0.002 0.000 0.280 127 I C 1.764 177.870 176.117 -0.019 0.000 1.320 127 I CA 1.394 62.710 61.300 0.027 0.000 1.413 127 I CB -0.338 37.668 38.000 0.010 0.000 1.060 127 I HN 0.155 nan 8.210 nan 0.000 0.500 128 D N 1.412 121.737 120.400 -0.125 0.000 2.310 128 D HA -0.156 4.483 4.640 -0.002 0.000 0.212 128 D C 0.817 176.997 176.300 -0.200 0.000 0.965 128 D CA 0.479 54.353 54.000 -0.211 0.000 0.879 128 D CB -0.321 40.272 40.800 -0.344 0.000 0.921 128 D HN 0.449 nan 8.370 nan 0.000 0.510 129 F N 0.956 120.899 119.950 -0.011 0.000 2.399 129 F HA 0.156 4.682 4.527 -0.003 0.000 0.313 129 F C 2.037 177.840 175.800 0.005 0.000 1.202 129 F CA -0.542 57.458 58.000 0.001 0.000 1.192 129 F CB 1.113 40.120 39.000 0.013 0.000 1.256 129 F HN -0.248 nan 8.300 nan 0.000 0.558 130 E N 0.055 120.405 120.200 0.251 0.000 2.447 130 E HA 0.009 4.357 4.350 -0.002 0.000 0.204 130 E C -0.115 176.540 176.600 0.091 0.000 0.977 130 E CA 0.025 56.501 56.400 0.127 0.000 0.950 130 E CB 0.126 29.880 29.700 0.090 0.000 0.975 130 E HN 0.602 nan 8.360 nan 0.000 0.496 131 N N 2.534 121.280 118.700 0.076 0.000 3.243 131 N HA 0.045 4.784 4.740 -0.002 0.000 0.310 131 N C -0.491 175.039 175.510 0.034 0.000 1.313 131 N CA -0.086 52.978 53.050 0.022 0.000 1.204 131 N CB -0.134 38.331 38.487 -0.036 0.000 1.483 131 N HN 0.026 nan 8.380 nan 0.000 0.553 132 R N -0.469 120.069 120.500 0.063 0.000 2.389 132 R HA 0.142 4.480 4.340 -0.002 0.000 0.295 132 R C 0.604 176.927 176.300 0.038 0.000 1.075 132 R CA -0.370 55.773 56.100 0.072 0.000 1.005 132 R CB 0.799 31.157 30.300 0.096 0.000 0.987 132 R HN 0.100 nan 8.270 nan 0.000 0.452 133 Q N 1.915 121.734 119.800 0.031 0.000 2.324 133 Q HA 0.184 4.523 4.340 -0.002 0.000 0.207 133 Q C -0.254 175.719 176.000 -0.046 0.000 0.928 133 Q CA 0.535 56.333 55.803 -0.008 0.000 0.890 133 Q CB 0.958 29.689 28.738 -0.010 0.000 1.001 133 Q HN 0.563 nan 8.270 nan 0.000 0.517 134 V N 1.798 121.687 119.914 -0.042 0.000 2.364 134 V HA 0.566 4.685 4.120 -0.002 0.000 0.272 134 V C 0.009 176.064 176.094 -0.064 0.000 1.036 134 V CA -0.737 61.469 62.300 -0.157 0.000 0.880 134 V CB 0.546 32.220 31.823 -0.249 0.000 0.991 134 V HN 0.261 nan 8.190 nan 0.000 0.460 135 A N 4.009 126.770 122.820 -0.097 0.000 2.346 135 A HA 0.350 4.668 4.320 -0.002 0.000 0.252 135 A C 1.528 179.119 177.584 0.012 0.000 1.089 135 A CA 0.199 52.221 52.037 -0.025 0.000 0.797 135 A CB 0.082 19.059 19.000 -0.038 0.000 1.047 135 A HN 0.828 nan 8.150 nan 0.000 0.494 136 T N 0.992 115.595 114.554 0.082 0.000 2.881 136 T HA -0.100 4.249 4.350 -0.002 0.000 0.270 136 T C 1.643 176.381 174.700 0.063 0.000 1.068 136 T CA 1.666 63.860 62.100 0.157 0.000 1.131 136 T CB -0.126 68.841 68.868 0.164 0.000 0.871 136 T HN 0.600 nan 8.240 nan 0.000 0.479 137 K N 1.573 121.979 120.400 0.010 0.000 2.103 137 K HA 0.015 4.334 4.320 -0.002 0.000 0.204 137 K C 2.268 178.853 176.600 -0.024 0.000 1.052 137 K CA 1.018 57.299 56.287 -0.009 0.000 0.945 137 K CB -0.341 32.152 32.500 -0.012 0.000 0.722 137 K HN 0.538 nan 8.250 nan 0.000 0.443 138 R N 0.062 120.521 120.500 -0.067 0.000 2.276 138 R HA 0.254 4.593 4.340 -0.002 0.000 0.196 138 R C 1.766 178.078 176.300 0.020 0.000 0.961 138 R CA 0.849 56.918 56.100 -0.051 0.000 1.024 138 R CB -0.042 30.182 30.300 -0.126 0.000 0.940 138 R HN 0.024 nan 8.270 nan 0.000 0.480 139 A N 0.833 123.605 122.820 -0.080 0.000 2.044 139 A HA 0.003 4.322 4.320 -0.002 0.000 0.213 139 A C 2.020 179.506 177.584 -0.164 0.000 1.169 139 A CA 0.330 52.395 52.037 0.047 0.000 0.724 139 A CB -0.055 18.905 19.000 -0.068 0.000 0.840 139 A HN 0.353 nan 8.150 nan 0.000 0.463 140 Q N -0.096 119.586 119.800 -0.196 0.000 2.050 140 Q HA -0.080 4.259 4.340 -0.002 0.000 0.202 140 Q C 2.231 178.252 176.000 0.035 0.000 0.980 140 Q CA 1.823 57.566 55.803 -0.100 0.000 0.840 140 Q CB -0.385 28.343 28.738 -0.016 0.000 0.898 140 Q HN 0.617 nan 8.270 nan 0.000 0.424 141 A N -0.241 122.620 122.820 0.068 0.000 1.873 141 A HA -0.243 4.076 4.320 -0.002 0.000 0.218 141 A C 1.795 179.491 177.584 0.186 0.000 1.193 141 A CA 1.638 53.753 52.037 0.131 0.000 0.629 141 A CB -1.395 17.675 19.000 0.116 0.000 0.826 141 A HN 0.756 nan 8.150 nan 0.000 0.447 142 W N 0.102 121.438 121.300 0.060 0.000 2.363 142 W HA -0.209 4.450 4.660 -0.001 0.000 0.296 142 W C 2.228 178.750 176.519 0.004 0.000 1.212 142 W CA 1.764 59.131 57.345 0.037 0.000 1.260 142 W CB -0.479 29.011 29.460 0.049 0.000 1.131 142 W HN 0.381 nan 8.180 nan 0.000 0.530 143 C N -1.224 118.135 119.300 0.099 0.000 2.446 143 C HA -0.108 4.351 4.460 -0.002 0.000 0.279 143 C C 2.377 177.341 174.990 -0.043 0.000 1.366 143 C CA 0.876 59.888 59.018 -0.010 0.000 1.763 143 C CB -1.758 26.081 27.740 0.165 0.000 1.929 143 C HN 0.479 nan 8.230 nan 0.000 0.509 144 Y N 1.986 122.219 120.300 -0.112 0.000 2.286 144 Y HA -0.134 4.415 4.550 -0.002 0.000 0.293 144 Y C 2.745 178.556 175.900 -0.149 0.000 1.124 144 Y CA 1.614 59.657 58.100 -0.095 0.000 1.178 144 Y CB -0.143 38.288 38.460 -0.047 0.000 1.010 144 Y HN 0.354 nan 8.280 nan 0.000 0.536 145 S N -0.107 115.486 115.700 -0.178 0.000 2.419 145 S HA -0.136 4.333 4.470 -0.002 0.000 0.235 145 S C 0.842 175.214 174.600 -0.381 0.000 1.019 145 S CA 0.954 58.988 58.200 -0.277 0.000 0.982 145 S CB -0.269 62.777 63.200 -0.256 0.000 0.789 145 S HN 0.148 nan 8.310 nan 0.000 0.490 146 K N 2.316 122.427 120.400 -0.481 0.000 2.598 146 K HA 0.299 4.618 4.320 -0.002 0.000 0.226 146 K C -0.385 176.047 176.600 -0.280 0.000 1.156 146 K CA -0.275 55.739 56.287 -0.456 0.000 1.122 146 K CB -0.220 31.826 32.500 -0.757 0.000 1.739 146 K HN 0.329 nan 8.250 nan 0.000 0.472 147 N N 1.783 120.341 118.700 -0.237 0.000 2.725 147 N HA -0.262 4.476 4.740 -0.002 0.000 0.249 147 N C -0.269 175.159 175.510 -0.136 0.000 1.103 147 N CA 0.879 53.834 53.050 -0.159 0.000 0.707 147 N CB -1.664 36.790 38.487 -0.055 0.000 1.043 147 N HN 0.853 nan 8.380 nan 0.000 0.553 148 N N -0.412 118.160 118.700 -0.214 0.000 2.671 148 N HA -0.224 4.515 4.740 -0.002 0.000 0.261 148 N C -0.329 175.207 175.510 0.043 0.000 1.053 148 N CA 0.803 53.810 53.050 -0.070 0.000 0.732 148 N CB -1.156 37.295 38.487 -0.059 0.000 0.887 148 N HN 0.673 nan 8.380 nan 0.000 0.546 149 I N -1.498 119.103 120.570 0.052 0.000 2.440 149 I HA 0.579 4.748 4.170 -0.002 0.000 0.294 149 I C -2.218 174.005 176.117 0.177 0.000 0.995 149 I CA -2.027 59.346 61.300 0.122 0.000 1.306 149 I CB 1.060 39.158 38.000 0.164 0.000 1.407 149 I HN -0.048 nan 8.210 nan 0.000 0.501 150 P HA 0.200 nan 4.420 nan 0.000 0.274 150 P C -1.527 175.950 177.300 0.294 0.000 1.237 150 P CA 0.201 63.407 63.100 0.177 0.000 0.793 150 P CB 0.293 32.107 31.700 0.191 0.000 0.977 151 Y N 1.877 122.152 120.300 -0.042 0.000 2.396 151 Y HA 0.587 5.136 4.550 -0.002 0.000 0.332 151 Y C -1.893 173.891 175.900 -0.194 0.000 1.034 151 Y CA -1.133 57.005 58.100 0.063 0.000 1.057 151 Y CB 0.875 39.405 38.460 0.117 0.000 1.220 151 Y HN 0.164 nan 8.280 nan 0.000 0.440 152 F N 3.078 122.677 119.950 -0.585 0.000 2.577 152 F HA 0.527 5.053 4.527 -0.002 0.000 0.318 152 F C -0.340 174.996 175.800 -0.773 0.000 1.065 152 F CA -1.202 56.459 58.000 -0.565 0.000 0.929 152 F CB 1.899 40.720 39.000 -0.298 0.000 1.237 152 F HN 0.350 nan 8.300 nan 0.000 0.468 153 E N 1.603 121.601 120.200 -0.336 0.000 2.081 153 E HA 0.389 4.738 4.350 -0.002 0.000 0.276 153 E C -0.537 175.997 176.600 -0.110 0.000 0.950 153 E CA -0.432 55.828 56.400 -0.234 0.000 0.776 153 E CB 1.601 31.233 29.700 -0.113 0.000 1.094 153 E HN 0.707 nan 8.360 nan 0.000 0.402 154 T N -0.578 113.906 114.554 -0.117 0.000 2.940 154 T HA 0.578 4.927 4.350 -0.002 0.000 0.288 154 T C -0.137 174.518 174.700 -0.074 0.000 1.045 154 T CA -0.970 61.082 62.100 -0.081 0.000 1.018 154 T CB 1.910 70.725 68.868 -0.088 0.000 1.151 154 T HN 0.209 nan 8.240 nan 0.000 0.529 155 S N -0.618 115.039 115.700 -0.072 0.000 2.720 155 S HA 0.592 5.061 4.470 -0.002 0.000 0.278 155 S C 0.897 175.436 174.600 -0.101 0.000 1.172 155 S CA -0.212 57.926 58.200 -0.103 0.000 1.019 155 S CB 0.888 63.997 63.200 -0.152 0.000 1.049 155 S HN 1.156 nan 8.310 nan 0.000 0.483 156 A N 5.052 127.838 122.820 -0.058 0.000 1.968 156 A HA 0.052 4.371 4.320 -0.002 0.000 0.217 156 A C 1.961 179.434 177.584 -0.185 0.000 1.169 156 A CA 1.532 53.583 52.037 0.022 0.000 0.638 156 A CB -0.496 18.638 19.000 0.224 0.000 0.812 156 A HN 0.858 nan 8.150 nan 0.000 0.446 157 K N -0.019 119.993 120.400 -0.648 0.000 1.973 157 K HA -0.151 4.168 4.320 -0.002 0.000 0.212 157 K C 1.557 177.771 176.600 -0.644 0.000 1.047 157 K CA 1.874 57.309 56.287 -1.420 0.000 0.937 157 K CB -0.193 31.502 32.500 -1.341 0.000 0.721 157 K HN 0.513 nan 8.250 nan 0.000 0.440 158 E N -0.846 119.110 120.200 -0.406 0.000 2.474 158 E HA 0.134 4.483 4.350 -0.002 0.000 0.195 158 E C -0.329 176.181 176.600 -0.151 0.000 1.039 158 E CA 0.378 56.633 56.400 -0.242 0.000 0.881 158 E CB 0.657 30.232 29.700 -0.209 0.000 0.970 158 E HN 0.482 nan 8.360 nan 0.000 0.486 159 A N 1.153 123.889 122.820 -0.139 0.000 2.876 159 A HA -0.201 4.118 4.320 -0.002 0.000 0.287 159 A C -0.097 177.458 177.584 -0.048 0.000 1.455 159 A CA 0.274 52.272 52.037 -0.065 0.000 0.744 159 A CB -2.382 16.596 19.000 -0.036 0.000 1.041 159 A HN 0.210 nan 8.150 nan 0.000 0.500 160 I N 0.815 121.350 120.570 -0.060 0.000 2.342 160 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 160 I C 1.050 177.150 176.117 -0.029 0.000 1.010 160 I CA 0.212 61.487 61.300 -0.041 0.000 1.308 160 I CB 0.823 38.793 38.000 -0.049 0.000 1.400 160 I HN 0.433 nan 8.210 nan 0.000 0.488 161 N N 3.146 121.840 118.700 -0.011 0.000 2.753 161 N HA -0.170 4.569 4.740 -0.002 0.000 0.251 161 N C 1.035 176.499 175.510 -0.077 0.000 1.097 161 N CA 0.970 54.015 53.050 -0.008 0.000 0.786 161 N CB -1.214 37.301 38.487 0.047 0.000 1.137 161 N HN 0.424 nan 8.380 nan 0.000 0.566 162 V N 0.316 120.209 119.914 -0.036 0.000 2.283 162 V HA -0.190 3.929 4.120 -0.002 0.000 0.243 162 V C 2.384 178.463 176.094 -0.025 0.000 1.039 162 V CA 2.329 64.635 62.300 0.010 0.000 1.016 162 V CB -0.296 31.567 31.823 0.067 0.000 0.650 162 V HN 0.301 nan 8.190 nan 0.000 0.449 163 E N 0.182 120.365 120.200 -0.029 0.000 2.031 163 E HA -0.229 4.120 4.350 -0.002 0.000 0.193 163 E C 2.296 178.829 176.600 -0.110 0.000 0.994 163 E CA 1.648 58.022 56.400 -0.045 0.000 0.800 163 E CB -0.389 29.334 29.700 0.039 0.000 0.752 163 E HN 0.539 nan 8.360 nan 0.000 0.447 164 Q N -0.446 119.298 119.800 -0.093 0.000 2.045 164 Q HA -0.226 4.113 4.340 -0.002 0.000 0.206 164 Q C 2.127 177.929 176.000 -0.330 0.000 0.991 164 Q CA 1.903 57.655 55.803 -0.085 0.000 0.851 164 Q CB -0.354 28.407 28.738 0.037 0.000 0.911 164 Q HN 0.387 nan 8.270 nan 0.000 0.418 165 A N -0.104 122.295 122.820 -0.702 0.000 1.908 165 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 165 A C 1.792 178.838 177.584 -0.897 0.000 1.181 165 A CA 1.407 52.556 52.037 -1.480 0.000 0.627 165 A CB -0.935 17.256 19.000 -1.348 0.000 0.818 165 A HN 0.429 nan 8.150 nan 0.000 0.445 166 F N 0.287 119.848 119.950 -0.648 0.000 2.325 166 F HA -0.142 4.384 4.527 -0.001 0.000 0.299 166 F C 2.754 178.333 175.800 -0.368 0.000 1.090 166 F CA 1.309 58.937 58.000 -0.621 0.000 1.392 166 F CB -0.028 38.196 39.000 -1.293 0.000 1.053 166 F HN 0.266 nan 8.300 nan 0.000 0.521 167 Q N -0.401 119.322 119.800 -0.128 0.000 2.061 167 Q HA -0.184 4.154 4.340 -0.002 0.000 0.204 167 Q C 2.174 178.149 176.000 -0.042 0.000 0.984 167 Q CA 2.135 57.916 55.803 -0.036 0.000 0.846 167 Q CB -1.228 27.503 28.738 -0.010 0.000 0.902 167 Q HN 0.322 nan 8.270 nan 0.000 0.421 168 T N 2.258 116.757 114.554 -0.092 0.000 2.708 168 T HA -0.080 4.269 4.350 -0.002 0.000 0.266 168 T C 2.025 176.677 174.700 -0.080 0.000 1.037 168 T CA 0.850 62.930 62.100 -0.034 0.000 1.146 168 T CB -0.126 68.795 68.868 0.089 0.000 0.865 168 T HN 0.156 nan 8.240 nan 0.000 0.435 169 I N 1.796 122.252 120.570 -0.191 0.000 2.194 169 I HA -0.229 3.940 4.170 -0.002 0.000 0.246 169 I C 2.892 178.978 176.117 -0.052 0.000 1.093 169 I CA 1.573 62.776 61.300 -0.163 0.000 1.355 169 I CB -1.571 36.266 38.000 -0.272 0.000 1.046 169 I HN 0.204 nan 8.210 nan 0.000 0.413 170 A N 1.066 123.884 122.820 -0.003 0.000 1.845 170 A HA -0.246 4.072 4.320 -0.002 0.000 0.215 170 A C 2.565 180.153 177.584 0.007 0.000 1.195 170 A CA 1.970 54.032 52.037 0.042 0.000 0.616 170 A CB -0.820 18.226 19.000 0.077 0.000 0.832 170 A HN 0.372 nan 8.150 nan 0.000 0.443 171 R N -0.603 119.898 120.500 0.001 0.000 2.105 171 R HA -0.173 4.166 4.340 -0.002 0.000 0.239 171 R C 1.670 177.954 176.300 -0.026 0.000 1.135 171 R CA 1.897 57.995 56.100 -0.004 0.000 0.967 171 R CB -0.274 30.030 30.300 0.007 0.000 0.861 171 R HN 0.527 nan 8.270 nan 0.000 0.442 172 N N 0.358 119.032 118.700 -0.044 0.000 2.207 172 N HA -0.019 4.720 4.740 -0.002 0.000 0.182 172 N C 1.529 176.961 175.510 -0.130 0.000 1.020 172 N CA 1.339 54.341 53.050 -0.081 0.000 0.858 172 N CB -0.362 38.075 38.487 -0.083 0.000 0.991 172 N HN 0.290 nan 8.380 nan 0.000 0.427 173 A N 0.850 123.601 122.820 -0.115 0.000 1.927 173 A HA -0.159 4.160 4.320 -0.002 0.000 0.220 173 A C 2.146 179.680 177.584 -0.084 0.000 1.185 173 A CA 1.302 53.270 52.037 -0.115 0.000 0.639 173 A CB -0.777 18.196 19.000 -0.046 0.000 0.820 173 A HN 0.273 nan 8.150 nan 0.000 0.451 174 L N -0.411 120.782 121.223 -0.050 0.000 2.072 174 L HA -0.062 4.277 4.340 -0.002 0.000 0.205 174 L C 2.212 179.057 176.870 -0.041 0.000 1.079 174 L CA 2.112 56.933 54.840 -0.031 0.000 0.752 174 L CB -0.515 41.537 42.059 -0.011 0.000 0.906 174 L HN 0.346 nan 8.230 nan 0.000 0.436 175 K N -0.751 119.617 120.400 -0.052 0.000 2.063 175 K HA -0.275 4.044 4.320 -0.002 0.000 0.208 175 K C 2.110 178.668 176.600 -0.069 0.000 1.048 175 K CA 1.803 58.058 56.287 -0.053 0.000 0.928 175 K CB -0.247 32.219 32.500 -0.057 0.000 0.713 175 K HN 0.354 nan 8.250 nan 0.000 0.442 176 Q N 1.454 121.185 119.800 -0.115 0.000 2.079 176 Q HA -0.176 4.163 4.340 -0.002 0.000 0.200 176 Q C 2.038 177.991 176.000 -0.078 0.000 0.974 176 Q CA 1.549 57.265 55.803 -0.145 0.000 0.840 176 Q CB -0.125 28.426 28.738 -0.311 0.000 0.898 176 Q HN 0.167 nan 8.270 nan 0.000 0.430 177 E N -0.360 119.803 120.200 -0.062 0.000 2.085 177 E HA -0.154 4.195 4.350 -0.002 0.000 0.194 177 E C 1.641 178.232 176.600 -0.016 0.000 0.994 177 E CA 1.887 58.272 56.400 -0.025 0.000 0.801 177 E CB -0.200 29.490 29.700 -0.017 0.000 0.743 177 E HN 0.543 nan 8.360 nan 0.000 0.453 178 T N 1.738 116.279 114.554 -0.021 0.000 2.788 178 T HA -0.107 4.242 4.350 -0.002 0.000 0.268 178 T C 1.486 176.180 174.700 -0.010 0.000 1.044 178 T CA 1.121 63.213 62.100 -0.013 0.000 1.139 178 T CB -0.157 68.702 68.868 -0.014 0.000 0.867 178 T HN 0.194 nan 8.240 nan 0.000 0.454 179 E N 1.318 121.508 120.200 -0.016 0.000 2.331 179 E HA -0.056 4.292 4.350 -0.002 0.000 0.199 179 E C 1.022 177.623 176.600 0.002 0.000 1.008 179 E CA 0.439 56.834 56.400 -0.009 0.000 0.843 179 E CB -0.443 29.249 29.700 -0.014 0.000 0.761 179 E HN 0.332 nan 8.360 nan 0.000 0.507 180 V N 3.457 123.373 119.914 0.004 0.000 1.935 180 V HA -0.037 4.081 4.120 -0.002 0.000 0.262 180 V C 1.587 177.684 176.094 0.006 0.000 1.726 180 V CA 0.272 62.578 62.300 0.009 0.000 1.656 180 V CB -0.763 31.068 31.823 0.014 0.000 1.532 180 V HN 0.106 nan 8.190 nan 0.000 0.509 181 E N 1.200 121.402 120.200 0.004 0.000 2.051 181 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 181 E C 1.563 178.166 176.600 0.005 0.000 0.991 181 E CA 0.500 56.902 56.400 0.004 0.000 0.799 181 E CB 0.060 29.762 29.700 0.003 0.000 0.748 181 E HN 0.594 nan 8.360 nan 0.000 0.449 182 L N 0.000 121.227 121.223 0.006 0.000 2.949 182 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 182 L CA 0.000 54.844 54.840 0.006 0.000 0.813 182 L CB 0.000 42.063 42.059 0.008 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502