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 3lk4_1_T DATA FIRST_RESID 4 DATA SEQUENCE QQLDCALDLM RRLPPQQIEK NLSDLIDLVP SLCEDLLSSV DQPLKIARDK DATA SEQUENCE VVGKDYLLCD YNRDGDSYRS PWSNKYDPPL EDGAMPSARL RKLEVEANNA DATA SEQUENCE FDQYRDLYFE GGVSSVYLWD LDHGFAGVIL IKKAGDGSKK IKGCWDSIHV DATA SEQUENCE VEVQEXXXXR TAHYKLTSTV MLWLQTNKTG SGTMNLGGSL TRQMEKDETV DATA SEQUENCE SDSSPHIANI GRLVEDMENK IRSTLNEIYF GKTKDIVNGL R 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 4 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 4 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 5 Q N 0.500 120.299 119.800 -0.002 0.000 2.119 5 Q HA -0.082 4.257 4.340 -0.002 0.000 0.201 5 Q C 1.865 177.864 176.000 -0.003 0.000 0.972 5 Q CA 1.441 57.242 55.803 -0.003 0.000 0.847 5 Q CB 0.162 28.897 28.738 -0.004 0.000 0.903 5 Q HN 0.338 nan 8.270 nan 0.000 0.433 6 L N 1.303 122.525 121.223 -0.002 0.000 2.083 6 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 6 L C 1.732 178.603 176.870 0.001 0.000 1.083 6 L CA 1.937 56.776 54.840 -0.001 0.000 0.752 6 L CB -0.516 41.543 42.059 -0.000 0.000 0.899 6 L HN 0.116 nan 8.230 nan 0.000 0.433 7 D N -1.361 119.040 120.400 0.002 0.000 2.144 7 D HA -0.174 4.465 4.640 -0.002 0.000 0.200 7 D C 2.183 178.484 176.300 0.001 0.000 0.978 7 D CA 1.386 55.388 54.000 0.003 0.000 0.833 7 D CB -0.138 40.663 40.800 0.003 0.000 0.961 7 D HN 0.461 nan 8.370 nan 0.000 0.470 8 C N 0.202 119.502 119.300 0.000 0.000 2.457 8 C HA 0.197 4.656 4.460 -0.002 0.000 0.278 8 C C 2.835 177.825 174.990 -0.001 0.000 1.309 8 C CA 0.623 59.641 59.018 -0.001 0.000 1.735 8 C CB -1.016 26.723 27.740 -0.001 0.000 1.992 8 C HN 0.421 nan 8.230 nan 0.000 0.493 9 A N 0.794 123.614 122.820 -0.001 0.000 1.877 9 A HA -0.125 4.194 4.320 -0.002 0.000 0.216 9 A C 2.084 179.669 177.584 0.002 0.000 1.186 9 A CA 1.542 53.579 52.037 -0.001 0.000 0.620 9 A CB -0.670 18.329 19.000 -0.003 0.000 0.822 9 A HN 0.594 nan 8.150 nan 0.000 0.443 10 L N -0.772 120.453 121.223 0.003 0.000 2.083 10 L HA -0.211 4.128 4.340 -0.002 0.000 0.209 10 L C 2.383 179.255 176.870 0.003 0.000 1.083 10 L CA 1.881 56.724 54.840 0.005 0.000 0.752 10 L CB -0.689 41.374 42.059 0.007 0.000 0.899 10 L HN 0.521 nan 8.230 nan 0.000 0.433 11 D N 0.074 120.475 120.400 0.001 0.000 2.117 11 D HA -0.228 4.411 4.640 -0.002 0.000 0.197 11 D C 2.132 178.432 176.300 -0.001 0.000 0.987 11 D CA 0.834 54.834 54.000 -0.001 0.000 0.829 11 D CB 0.128 40.927 40.800 -0.001 0.000 0.961 11 D HN 0.057 nan 8.370 nan 0.000 0.460 12 L N 0.166 121.389 121.223 0.000 0.000 2.046 12 L HA -0.097 4.242 4.340 -0.002 0.000 0.208 12 L C 1.970 178.842 176.870 0.004 0.000 1.077 12 L CA 1.499 56.340 54.840 0.001 0.000 0.747 12 L CB -0.514 41.546 42.059 0.001 0.000 0.896 12 L HN 0.200 nan 8.230 nan 0.000 0.432 13 M N -1.089 118.516 119.600 0.007 0.000 2.446 13 M HA -0.102 4.377 4.480 -0.002 0.000 0.263 13 M C 1.913 178.219 176.300 0.010 0.000 1.066 13 M CA 1.046 56.354 55.300 0.013 0.000 1.087 13 M CB -1.085 31.524 32.600 0.017 0.000 1.406 13 M HN 0.214 nan 8.290 nan 0.000 0.459 14 R N -0.117 120.384 120.500 0.002 0.000 2.276 14 R HA 0.045 4.384 4.340 -0.002 0.000 0.203 14 R C 1.706 177.999 176.300 -0.012 0.000 1.017 14 R CA 0.591 56.687 56.100 -0.007 0.000 1.010 14 R CB 0.095 30.388 30.300 -0.010 0.000 0.900 14 R HN 0.493 nan 8.270 nan 0.000 0.469 15 R N -0.889 119.607 120.500 -0.005 0.000 2.350 15 R HA 0.277 4.617 4.340 -0.002 0.000 0.199 15 R C 0.505 176.804 176.300 -0.002 0.000 0.876 15 R CA -0.231 55.864 56.100 -0.008 0.000 1.062 15 R CB 0.252 30.547 30.300 -0.008 0.000 1.263 15 R HN -0.024 nan 8.270 nan 0.000 0.641 16 L N 3.817 125.043 121.223 0.005 0.000 2.485 16 L HA 0.125 4.464 4.340 -0.002 0.000 0.275 16 L C -2.068 174.815 176.870 0.022 0.000 1.207 16 L CA -1.709 53.138 54.840 0.012 0.000 0.855 16 L CB -0.042 42.025 42.059 0.014 0.000 1.114 16 L HN -0.229 nan 8.230 nan 0.000 0.485 17 P HA -0.005 nan 4.420 nan 0.000 0.261 17 P C -1.912 175.436 177.300 0.080 0.000 1.183 17 P CA -0.859 62.266 63.100 0.041 0.000 0.761 17 P CB 0.125 31.847 31.700 0.037 0.000 0.785 18 P HA -0.160 nan 4.420 nan 0.000 0.225 18 P C 1.053 178.554 177.300 0.335 0.000 1.148 18 P CA 1.229 64.478 63.100 0.247 0.000 0.779 18 P CB 0.201 32.038 31.700 0.228 0.000 0.780 19 Q N -0.191 119.747 119.800 0.230 0.000 2.234 19 Q HA -0.147 4.193 4.340 -0.002 0.000 0.206 19 Q C 1.321 177.332 176.000 0.018 0.000 0.980 19 Q CA 1.427 57.313 55.803 0.137 0.000 0.869 19 Q CB -0.642 28.157 28.738 0.101 0.000 0.912 19 Q HN 0.314 nan 8.270 nan 0.000 0.436 20 Q N -0.942 118.878 119.800 0.034 0.000 2.186 20 Q HA 0.285 4.624 4.340 -0.002 0.000 0.241 20 Q C 0.848 176.851 176.000 0.005 0.000 0.849 20 Q CA -0.112 55.691 55.803 -0.001 0.000 1.053 20 Q CB 0.212 28.954 28.738 0.005 0.000 1.146 20 Q HN 0.341 nan 8.270 nan 0.000 0.475 21 I N 0.224 120.808 120.570 0.024 0.000 2.185 21 I HA -0.415 3.754 4.170 -0.002 0.000 0.246 21 I C 1.430 177.552 176.117 0.009 0.000 1.088 21 I CA 1.699 63.030 61.300 0.051 0.000 1.347 21 I CB 0.423 38.505 38.000 0.137 0.000 1.041 21 I HN 0.386 nan 8.210 nan 0.000 0.415 22 E N 0.087 120.268 120.200 -0.033 0.000 2.047 22 E HA -0.285 4.064 4.350 -0.002 0.000 0.191 22 E C 2.088 178.675 176.600 -0.022 0.000 0.987 22 E CA 1.165 57.545 56.400 -0.034 0.000 0.799 22 E CB -0.092 29.571 29.700 -0.062 0.000 0.752 22 E HN 0.225 nan 8.360 nan 0.000 0.449 23 K N 1.209 121.594 120.400 -0.024 0.000 2.057 23 K HA -0.106 4.213 4.320 -0.002 0.000 0.206 23 K C 1.681 178.276 176.600 -0.008 0.000 1.050 23 K CA 1.161 57.438 56.287 -0.016 0.000 0.935 23 K CB -0.136 32.354 32.500 -0.017 0.000 0.715 23 K HN -0.014 nan 8.250 nan 0.000 0.439 24 N N 0.842 119.541 118.700 -0.001 0.000 2.037 24 N HA -0.215 4.525 4.740 -0.002 0.000 0.196 24 N C 1.595 177.106 175.510 0.002 0.000 1.034 24 N CA 1.566 54.619 53.050 0.005 0.000 0.861 24 N CB -0.605 37.892 38.487 0.015 0.000 1.039 24 N HN 0.174 nan 8.380 nan 0.000 0.427 25 L N 1.352 122.577 121.223 0.002 0.000 1.989 25 L HA -0.149 4.190 4.340 -0.002 0.000 0.211 25 L C 2.356 179.222 176.870 -0.007 0.000 1.071 25 L CA 2.005 56.845 54.840 -0.001 0.000 0.749 25 L CB -1.197 40.862 42.059 -0.000 0.000 0.890 25 L HN 0.309 nan 8.230 nan 0.000 0.431 26 S N -1.727 113.968 115.700 -0.009 0.000 2.383 26 S HA -0.165 4.304 4.470 -0.002 0.000 0.227 26 S C 1.742 176.336 174.600 -0.010 0.000 1.026 26 S CA 0.968 59.162 58.200 -0.011 0.000 0.981 26 S CB -0.797 62.396 63.200 -0.012 0.000 0.818 26 S HN 0.498 nan 8.310 nan 0.000 0.472 27 D N 1.584 121.979 120.400 -0.008 0.000 2.104 27 D HA -0.041 4.598 4.640 -0.002 0.000 0.194 27 D C 1.877 178.172 176.300 -0.007 0.000 0.994 27 D CA 0.834 54.829 54.000 -0.007 0.000 0.830 27 D CB -0.549 40.248 40.800 -0.005 0.000 0.959 27 D HN 0.290 nan 8.370 nan 0.000 0.452 28 L N 1.056 122.275 121.223 -0.006 0.000 2.046 28 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 28 L C 2.091 178.955 176.870 -0.010 0.000 1.077 28 L CA 1.239 56.075 54.840 -0.007 0.000 0.747 28 L CB -0.607 41.449 42.059 -0.005 0.000 0.896 28 L HN 0.013 nan 8.230 nan 0.000 0.432 29 I N -0.378 120.184 120.570 -0.012 0.000 2.208 29 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 29 I C 2.106 178.214 176.117 -0.015 0.000 1.097 29 I CA 1.267 62.557 61.300 -0.016 0.000 1.363 29 I CB -1.462 36.527 38.000 -0.019 0.000 1.051 29 I HN 0.290 nan 8.210 nan 0.000 0.413 30 D N 0.609 121.001 120.400 -0.013 0.000 2.144 30 D HA -0.132 4.507 4.640 -0.002 0.000 0.200 30 D C 2.188 178.481 176.300 -0.011 0.000 0.978 30 D CA 0.741 54.734 54.000 -0.012 0.000 0.833 30 D CB -0.221 40.573 40.800 -0.011 0.000 0.961 30 D HN 0.182 nan 8.370 nan 0.000 0.470 31 L N 0.145 121.362 121.223 -0.010 0.000 2.056 31 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 31 L C 0.672 177.536 176.870 -0.009 0.000 1.078 31 L CA 1.282 56.117 54.840 -0.008 0.000 0.749 31 L CB 0.272 42.327 42.059 -0.007 0.000 0.901 31 L HN -0.197 nan 8.230 nan 0.000 0.433 32 V N 0.435 120.343 119.914 -0.010 0.000 2.384 32 V HA 0.243 4.363 4.120 -0.002 0.000 0.257 32 V C -1.647 174.438 176.094 -0.014 0.000 0.969 32 V CA -0.773 61.520 62.300 -0.011 0.000 0.910 32 V CB 0.669 32.486 31.823 -0.010 0.000 1.150 32 V HN 0.086 nan 8.190 nan 0.000 0.481 33 P HA -0.203 nan 4.420 nan 0.000 0.217 33 P C 1.840 179.127 177.300 -0.020 0.000 1.148 33 P CA 1.981 65.070 63.100 -0.018 0.000 0.834 33 P CB 0.194 31.884 31.700 -0.017 0.000 0.783 34 S N -1.649 114.040 115.700 -0.018 0.000 2.481 34 S HA -0.027 4.442 4.470 -0.002 0.000 0.231 34 S C 1.558 176.145 174.600 -0.021 0.000 0.996 34 S CA 0.665 58.854 58.200 -0.019 0.000 0.942 34 S CB -1.187 62.003 63.200 -0.016 0.000 0.768 34 S HN 0.128 nan 8.310 nan 0.000 0.520 35 L N 0.914 122.125 121.223 -0.020 0.000 2.653 35 L HA 0.223 4.562 4.340 -0.002 0.000 0.231 35 L C 2.333 179.186 176.870 -0.028 0.000 1.153 35 L CA -0.229 54.598 54.840 -0.022 0.000 0.933 35 L CB -0.356 41.693 42.059 -0.017 0.000 1.175 35 L HN 0.516 nan 8.230 nan 0.000 0.473 36 C N 0.563 119.844 119.300 -0.032 0.000 2.376 36 C HA -0.256 4.203 4.460 -0.002 0.000 0.275 36 C C 2.672 177.631 174.990 -0.052 0.000 1.200 36 C CA 2.019 61.013 59.018 -0.039 0.000 1.756 36 C CB -0.237 27.479 27.740 -0.040 0.000 2.050 36 C HN 0.701 nan 8.230 nan 0.000 0.460 37 E N -0.213 119.954 120.200 -0.056 0.000 2.072 37 E HA -0.212 4.137 4.350 -0.002 0.000 0.191 37 E C 1.728 178.284 176.600 -0.072 0.000 0.985 37 E CA 1.702 58.059 56.400 -0.072 0.000 0.801 37 E CB -0.207 29.452 29.700 -0.069 0.000 0.750 37 E HN 0.630 nan 8.360 nan 0.000 0.452 38 D N 0.493 120.863 120.400 -0.051 0.000 2.097 38 D HA -0.162 4.477 4.640 -0.002 0.000 0.195 38 D C 2.140 178.415 176.300 -0.041 0.000 0.989 38 D CA 0.883 54.859 54.000 -0.040 0.000 0.827 38 D CB -0.242 40.544 40.800 -0.023 0.000 0.966 38 D HN 0.236 nan 8.370 nan 0.000 0.456 39 L N 0.292 121.493 121.223 -0.038 0.000 2.017 39 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 39 L C 2.611 179.452 176.870 -0.048 0.000 1.073 39 L CA 0.652 55.472 54.840 -0.033 0.000 0.745 39 L CB -0.396 41.648 42.059 -0.025 0.000 0.894 39 L HN 0.042 nan 8.230 nan 0.000 0.432 40 L N -0.353 120.830 121.223 -0.067 0.000 2.127 40 L HA -0.220 4.120 4.340 -0.002 0.000 0.211 40 L C 2.696 179.480 176.870 -0.144 0.000 1.089 40 L CA 1.651 56.436 54.840 -0.093 0.000 0.757 40 L CB -0.493 41.502 42.059 -0.105 0.000 0.899 40 L HN 0.450 nan 8.230 nan 0.000 0.434 41 S N -2.261 113.348 115.700 -0.152 0.000 2.486 41 S HA -0.028 4.441 4.470 -0.002 0.000 0.220 41 S C 1.803 176.337 174.600 -0.111 0.000 1.011 41 S CA 0.405 58.469 58.200 -0.227 0.000 0.921 41 S CB 0.137 63.206 63.200 -0.218 0.000 0.785 41 S HN 0.433 nan 8.310 nan 0.000 0.517 42 S N 0.298 115.972 115.700 -0.043 0.000 2.512 42 S HA 0.346 4.815 4.470 -0.002 0.000 0.216 42 S C 0.237 174.848 174.600 0.018 0.000 1.006 42 S CA -0.315 57.893 58.200 0.012 0.000 0.915 42 S CB -0.016 63.195 63.200 0.018 0.000 0.824 42 S HN 0.245 nan 8.310 nan 0.000 0.497 43 V N 4.094 124.009 119.914 0.001 0.000 2.334 43 V HA 0.299 4.418 4.120 -0.002 0.000 0.267 43 V C -0.456 175.654 176.094 0.027 0.000 1.040 43 V CA -0.814 61.495 62.300 0.015 0.000 0.866 43 V CB 0.513 32.340 31.823 0.008 0.000 1.019 43 V HN 0.300 nan 8.190 nan 0.000 0.468 44 D N 4.192 124.622 120.400 0.051 0.000 2.423 44 D HA 0.255 4.895 4.640 -0.002 0.000 0.238 44 D C 0.079 176.427 176.300 0.080 0.000 1.142 44 D CA 0.329 54.373 54.000 0.073 0.000 0.884 44 D CB 0.854 41.698 40.800 0.074 0.000 1.199 44 D HN 0.442 nan 8.370 nan 0.000 0.438 45 Q N 0.975 120.827 119.800 0.087 0.000 2.389 45 Q HA 0.389 4.728 4.340 -0.002 0.000 0.277 45 Q C -2.481 173.579 176.000 0.099 0.000 1.082 45 Q CA -1.791 54.060 55.803 0.080 0.000 0.810 45 Q CB 1.847 30.607 28.738 0.037 0.000 1.374 45 Q HN 0.099 nan 8.270 nan 0.000 0.422 46 P HA 0.029 nan 4.420 nan 0.000 0.266 46 P C -0.461 176.861 177.300 0.037 0.000 1.193 46 P CA 0.199 63.348 63.100 0.082 0.000 0.770 46 P CB 0.428 32.070 31.700 -0.097 0.000 0.836 47 L N 2.673 123.931 121.223 0.059 0.000 2.371 47 L HA 0.283 4.622 4.340 -0.002 0.000 0.272 47 L C 0.948 177.804 176.870 -0.024 0.000 1.124 47 L CA -0.161 54.698 54.840 0.031 0.000 0.816 47 L CB 0.268 42.368 42.059 0.067 0.000 1.129 47 L HN 0.252 nan 8.230 nan 0.000 0.448 48 K N 3.275 123.628 120.400 -0.079 0.000 2.156 48 K HA 0.581 4.900 4.320 -0.002 0.000 0.254 48 K C -0.842 175.664 176.600 -0.157 0.000 0.950 48 K CA -0.650 55.561 56.287 -0.128 0.000 0.849 48 K CB 2.139 34.529 32.500 -0.184 0.000 1.100 48 K HN 0.412 nan 8.250 nan 0.000 0.434 49 I N 2.332 122.818 120.570 -0.139 0.000 2.331 49 I HA 0.274 4.443 4.170 -0.002 0.000 0.292 49 I C -0.018 175.956 176.117 -0.239 0.000 0.998 49 I CA -0.265 60.940 61.300 -0.158 0.000 1.267 49 I CB 1.528 39.483 38.000 -0.075 0.000 1.386 49 I HN 0.642 nan 8.210 nan 0.000 0.476 50 A N 5.939 128.505 122.820 -0.423 0.000 2.350 50 A HA 0.881 5.200 4.320 -0.002 0.000 0.318 50 A C -0.628 176.794 177.584 -0.270 0.000 1.132 50 A CA -0.703 51.072 52.037 -0.436 0.000 0.811 50 A CB 1.507 20.083 19.000 -0.707 0.000 1.313 50 A HN 0.684 nan 8.150 nan 0.000 0.454 51 R N 0.880 121.375 120.500 -0.008 0.000 2.387 51 R HA 0.399 4.738 4.340 -0.002 0.000 0.314 51 R C -1.358 175.157 176.300 0.359 0.000 0.958 51 R CA -0.316 55.884 56.100 0.166 0.000 0.846 51 R CB 1.070 31.424 30.300 0.090 0.000 1.147 51 R HN 0.599 nan 8.270 nan 0.000 0.447 52 D N 3.869 124.542 120.400 0.455 0.000 2.402 52 D HA 0.095 4.734 4.640 -0.002 0.000 0.235 52 D C -0.040 176.362 176.300 0.170 0.000 1.226 52 D CA 0.083 54.275 54.000 0.321 0.000 0.918 52 D CB 0.834 41.801 40.800 0.278 0.000 1.043 52 D HN 0.655 nan 8.370 nan 0.000 0.506 53 K N 1.828 122.311 120.400 0.138 0.000 2.147 53 K HA -0.084 4.236 4.320 -0.002 0.000 0.205 53 K C 1.858 178.496 176.600 0.063 0.000 1.049 53 K CA 0.761 57.100 56.287 0.087 0.000 0.936 53 K CB 0.298 32.845 32.500 0.078 0.000 0.722 53 K HN 0.270 nan 8.250 nan 0.000 0.446 54 V N 0.633 120.586 119.914 0.066 0.000 2.261 54 V HA -0.197 3.922 4.120 -0.002 0.000 0.246 54 V C 2.041 178.157 176.094 0.036 0.000 1.047 54 V CA 1.594 63.922 62.300 0.048 0.000 1.015 54 V CB -0.192 31.660 31.823 0.049 0.000 0.642 54 V HN 0.073 nan 8.190 nan 0.000 0.446 55 V N -0.116 119.823 119.914 0.042 0.000 3.506 55 V HA 0.342 4.461 4.120 -0.002 0.000 0.263 55 V C 1.558 177.629 176.094 -0.038 0.000 1.203 55 V CA 0.858 63.162 62.300 0.005 0.000 1.133 55 V CB -0.555 31.281 31.823 0.022 0.000 0.802 55 V HN 0.769 nan 8.190 nan 0.000 0.459 56 G N 1.350 110.145 108.800 -0.008 0.000 2.324 56 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.292 56 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.292 56 G C -0.123 174.732 174.900 -0.076 0.000 1.079 56 G CA 0.425 45.511 45.100 -0.023 0.000 1.026 56 G HN 0.510 nan 8.290 nan 0.000 0.506 57 K N -0.367 119.992 120.400 -0.069 0.000 2.502 57 K HA 0.370 4.689 4.320 -0.002 0.000 0.257 57 K C -0.980 175.686 176.600 0.110 0.000 0.938 57 K CA -1.130 55.063 56.287 -0.156 0.000 0.819 57 K CB 1.617 33.712 32.500 -0.675 0.000 1.333 57 K HN 0.085 nan 8.250 nan 0.000 0.434 58 D N 1.496 121.980 120.400 0.141 0.000 2.339 58 D HA 0.242 4.882 4.640 -0.002 0.000 0.245 58 D C -0.580 176.058 176.300 0.564 0.000 1.115 58 D CA 0.485 54.642 54.000 0.262 0.000 0.917 58 D CB 0.622 41.499 40.800 0.128 0.000 1.192 58 D HN 0.320 nan 8.370 nan 0.000 0.428 59 Y N -1.628 118.849 120.300 0.294 0.000 2.655 59 Y HA 0.605 5.154 4.550 -0.001 0.000 0.336 59 Y C -1.666 174.333 175.900 0.165 0.000 1.154 59 Y CA -1.327 56.947 58.100 0.289 0.000 1.055 59 Y CB 0.722 39.337 38.460 0.259 0.000 1.295 59 Y HN 0.152 nan 8.280 nan 0.000 0.465 60 L N 3.034 124.380 121.223 0.205 0.000 2.322 60 L HA 0.562 4.901 4.340 -0.002 0.000 0.279 60 L C -0.739 176.183 176.870 0.086 0.000 1.036 60 L CA -0.922 53.964 54.840 0.076 0.000 0.807 60 L CB 1.642 43.781 42.059 0.133 0.000 1.226 60 L HN 0.572 nan 8.230 nan 0.000 0.433 61 L N 3.175 124.321 121.223 -0.129 0.000 2.295 61 L HA 0.662 5.002 4.340 -0.002 0.000 0.285 61 L C -0.170 176.659 176.870 -0.068 0.000 1.035 61 L CA -0.527 54.157 54.840 -0.261 0.000 0.806 61 L CB 1.425 43.021 42.059 -0.771 0.000 1.214 61 L HN 0.822 nan 8.230 nan 0.000 0.426 62 C N -0.644 118.712 119.300 0.093 0.000 3.293 62 C HA 0.342 4.801 4.460 -0.002 0.000 0.362 62 C C 1.131 176.228 174.990 0.178 0.000 1.539 62 C CA -0.680 58.425 59.018 0.144 0.000 1.201 62 C CB 1.474 29.330 27.740 0.193 0.000 1.770 62 C HN 0.866 nan 8.230 nan 0.000 0.440 63 D N -0.966 119.445 120.400 0.018 0.000 2.219 63 D HA -0.056 4.583 4.640 -0.002 0.000 0.205 63 D C 1.349 177.496 176.300 -0.255 0.000 0.970 63 D CA 1.618 55.525 54.000 -0.154 0.000 0.851 63 D CB -0.189 40.422 40.800 -0.316 0.000 0.943 63 D HN 0.674 nan 8.370 nan 0.000 0.488 64 Y N 0.114 120.360 120.300 -0.091 0.000 2.439 64 Y HA -0.032 4.517 4.550 -0.002 0.000 0.292 64 Y C 1.607 177.347 175.900 -0.267 0.000 1.130 64 Y CA 0.942 58.914 58.100 -0.213 0.000 1.254 64 Y CB -0.198 38.196 38.460 -0.109 0.000 1.000 64 Y HN 0.128 nan 8.280 nan 0.000 0.554 65 N N 0.275 118.867 118.700 -0.180 0.000 2.273 65 N HA 0.033 4.773 4.740 -0.002 0.000 0.231 65 N C -0.118 175.307 175.510 -0.143 0.000 1.134 65 N CA -0.095 52.722 53.050 -0.388 0.000 0.856 65 N CB 0.050 37.832 38.487 -1.174 0.000 1.068 65 N HN 0.206 nan 8.380 nan 0.000 0.510 66 R N 0.353 120.752 120.500 -0.168 0.000 2.474 66 R HA 0.290 4.629 4.340 -0.002 0.000 0.295 66 R C -1.593 174.584 176.300 -0.205 0.000 0.980 66 R CA -0.389 55.479 56.100 -0.387 0.000 0.934 66 R CB 0.885 30.856 30.300 -0.547 0.000 1.101 66 R HN -0.049 nan 8.270 nan 0.000 0.469 67 D N 2.552 122.829 120.400 -0.206 0.000 2.736 67 D HA 0.344 4.983 4.640 -0.002 0.000 0.243 67 D C 0.443 176.561 176.300 -0.303 0.000 1.304 67 D CA 0.861 54.705 54.000 -0.261 0.000 0.934 67 D CB 1.598 42.163 40.800 -0.392 0.000 1.382 67 D HN 0.779 nan 8.370 nan 0.000 0.571 68 G N 4.540 113.196 108.800 -0.241 0.000 2.596 68 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.304 68 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.304 68 G C 0.453 175.231 174.900 -0.203 0.000 1.189 68 G CA 0.518 45.500 45.100 -0.196 0.000 0.986 68 G HN 0.590 nan 8.290 nan 0.000 0.548 69 D N 1.302 121.604 120.400 -0.163 0.000 2.402 69 D HA 0.355 4.994 4.640 -0.002 0.000 0.216 69 D C 0.558 176.795 176.300 -0.105 0.000 1.128 69 D CA 0.653 54.580 54.000 -0.123 0.000 0.833 69 D CB 0.575 41.347 40.800 -0.047 0.000 0.971 69 D HN 0.270 nan 8.370 nan 0.000 0.503 70 S N -0.090 115.516 115.700 -0.158 0.000 2.681 70 S HA 0.557 5.027 4.470 -0.002 0.000 0.299 70 S C -0.683 173.891 174.600 -0.043 0.000 1.113 70 S CA -0.540 57.668 58.200 0.014 0.000 1.013 70 S CB 1.402 64.649 63.200 0.078 0.000 1.076 70 S HN 0.039 nan 8.310 nan 0.000 0.534 71 Y N 0.335 120.800 120.300 0.276 0.000 2.462 71 Y HA 0.517 5.066 4.550 -0.002 0.000 0.346 71 Y C 0.260 176.156 175.900 -0.006 0.000 0.976 71 Y CA -0.901 57.309 58.100 0.183 0.000 1.044 71 Y CB 1.361 39.909 38.460 0.147 0.000 1.230 71 Y HN 0.493 nan 8.280 nan 0.000 0.455 72 R N 1.512 121.851 120.500 -0.267 0.000 2.254 72 R HA 0.407 4.746 4.340 -0.002 0.000 0.318 72 R C -0.181 175.924 176.300 -0.325 0.000 1.031 72 R CA -0.267 55.447 56.100 -0.643 0.000 0.905 72 R CB 0.875 30.597 30.300 -0.963 0.000 1.050 72 R HN 0.715 nan 8.270 nan 0.000 0.456 73 S N 4.868 120.271 115.700 -0.495 0.000 2.548 73 S HA 0.206 4.675 4.470 -0.002 0.000 0.277 73 S C -1.480 172.886 174.600 -0.390 0.000 1.315 73 S CA -1.499 56.221 58.200 -0.799 0.000 1.050 73 S CB 1.098 63.833 63.200 -0.776 0.000 0.918 73 S HN 0.611 nan 8.310 nan 0.000 0.497 74 P HA 0.073 nan 4.420 nan 0.000 0.236 74 P C 0.351 177.326 177.300 -0.541 0.000 1.177 74 P CA 0.626 63.395 63.100 -0.552 0.000 0.773 74 P CB -0.026 31.077 31.700 -0.994 0.000 0.878 75 W N 1.041 122.277 121.300 -0.107 0.000 2.580 75 W HA 0.035 4.694 4.660 -0.002 0.000 0.287 75 W C 2.545 179.023 176.519 -0.067 0.000 1.175 75 W CA 0.932 58.235 57.345 -0.069 0.000 1.409 75 W CB -0.910 28.520 29.460 -0.051 0.000 1.101 75 W HN -0.060 nan 8.180 nan 0.000 0.558 76 S N -0.170 115.590 115.700 0.100 0.000 2.535 76 S HA 0.072 4.541 4.470 -0.002 0.000 0.214 76 S C 0.855 175.446 174.600 -0.015 0.000 0.980 76 S CA 0.447 58.672 58.200 0.042 0.000 0.907 76 S CB -0.467 62.751 63.200 0.030 0.000 0.790 76 S HN 0.309 nan 8.310 nan 0.000 0.510 77 N N 1.399 120.056 118.700 -0.072 0.000 2.725 77 N HA -0.155 4.584 4.740 -0.002 0.000 0.249 77 N C -1.020 174.434 175.510 -0.093 0.000 1.103 77 N CA 0.870 53.867 53.050 -0.089 0.000 0.707 77 N CB -1.232 37.233 38.487 -0.036 0.000 1.043 77 N HN 0.595 nan 8.380 nan 0.000 0.553 78 K N 0.247 120.579 120.400 -0.114 0.000 2.318 78 K HA 0.286 4.605 4.320 -0.002 0.000 0.249 78 K C -0.552 175.986 176.600 -0.102 0.000 0.942 78 K CA -0.593 55.663 56.287 -0.051 0.000 0.808 78 K CB 1.093 33.600 32.500 0.011 0.000 1.189 78 K HN 0.045 nan 8.250 nan 0.000 0.428 79 Y N 0.599 120.902 120.300 0.006 0.000 2.309 79 Y HA 0.104 4.653 4.550 -0.002 0.000 0.327 79 Y C 0.305 176.239 175.900 0.057 0.000 1.172 79 Y CA 0.240 58.356 58.100 0.025 0.000 1.280 79 Y CB 0.976 39.437 38.460 0.001 0.000 1.234 79 Y HN 0.499 nan 8.280 nan 0.000 0.512 80 D N 4.008 124.572 120.400 0.273 0.000 2.620 80 D HA 0.359 4.998 4.640 -0.002 0.000 0.252 80 D C -2.957 173.490 176.300 0.245 0.000 1.207 80 D CA -2.434 51.703 54.000 0.228 0.000 0.884 80 D CB 1.761 42.699 40.800 0.231 0.000 1.262 80 D HN 0.061 nan 8.370 nan 0.000 0.552 81 P HA 0.199 nan 4.420 nan 0.000 0.267 81 P C -2.487 174.881 177.300 0.112 0.000 1.200 81 P CA -0.859 62.309 63.100 0.114 0.000 0.772 81 P CB 0.064 31.806 31.700 0.070 0.000 0.855 82 P HA 0.038 nan 4.420 nan 0.000 0.269 82 P C -0.786 176.536 177.300 0.037 0.000 1.205 82 P CA 0.625 63.778 63.100 0.089 0.000 0.780 82 P CB 0.296 32.033 31.700 0.061 0.000 0.858 83 L N 1.696 122.931 121.223 0.020 0.000 2.409 83 L HA 0.240 4.579 4.340 -0.002 0.000 0.262 83 L C 0.912 177.753 176.870 -0.049 0.000 0.992 83 L CA -0.235 54.558 54.840 -0.078 0.000 0.817 83 L CB 1.735 43.630 42.059 -0.274 0.000 1.350 83 L HN 0.245 nan 8.230 nan 0.000 0.411 84 E N 0.247 120.410 120.200 -0.062 0.000 2.158 84 E HA -0.024 4.325 4.350 -0.002 0.000 0.191 84 E C -0.156 176.420 176.600 -0.040 0.000 0.982 84 E CA 1.100 57.478 56.400 -0.037 0.000 0.823 84 E CB 0.020 29.698 29.700 -0.036 0.000 0.766 84 E HN 0.567 nan 8.360 nan 0.000 0.468 85 D N -0.574 119.780 120.400 -0.076 0.000 2.940 85 D HA 0.173 4.812 4.640 -0.002 0.000 0.366 85 D C 0.314 176.543 176.300 -0.118 0.000 1.446 85 D CA -0.453 53.507 54.000 -0.067 0.000 0.780 85 D CB -0.415 40.351 40.800 -0.056 0.000 1.206 85 D HN 0.050 nan 8.370 nan 0.000 0.454 86 G N 0.271 108.958 108.800 -0.189 0.000 2.484 86 G HA2 0.392 4.352 3.960 -0.002 0.000 0.235 86 G HA3 0.392 4.352 3.960 -0.002 0.000 0.235 86 G C 0.378 175.250 174.900 -0.046 0.000 1.282 86 G CA -0.176 44.681 45.100 -0.405 0.000 0.857 86 G HN 0.518 nan 8.290 nan 0.000 0.571 87 A N 3.150 125.963 122.820 -0.012 0.000 2.491 87 A HA 0.523 4.842 4.320 -0.002 0.000 0.261 87 A C 0.523 178.240 177.584 0.221 0.000 1.101 87 A CA 0.145 52.242 52.037 0.100 0.000 0.772 87 A CB 0.008 19.040 19.000 0.054 0.000 1.043 87 A HN 0.555 nan 8.150 nan 0.000 0.501 88 M N 3.457 123.144 119.600 0.145 0.000 2.598 88 M HA 0.445 4.924 4.480 -0.002 0.000 0.317 88 M C -2.306 174.052 176.300 0.097 0.000 1.179 88 M CA -2.207 53.167 55.300 0.122 0.000 0.936 88 M CB 1.074 33.733 32.600 0.098 0.000 1.713 88 M HN 0.502 nan 8.290 nan 0.000 0.460 89 P HA 0.230 nan 4.420 nan 0.000 0.274 89 P C -0.279 177.050 177.300 0.048 0.000 1.231 89 P CA -0.272 62.875 63.100 0.079 0.000 0.790 89 P CB 0.355 32.095 31.700 0.067 0.000 0.951 90 S N 0.547 116.270 115.700 0.038 0.000 2.587 90 S HA 0.195 4.664 4.470 -0.002 0.000 0.260 90 S C 1.503 176.107 174.600 0.007 0.000 1.353 90 S CA 0.039 58.252 58.200 0.021 0.000 0.995 90 S CB 0.055 63.264 63.200 0.015 0.000 0.912 90 S HN 0.579 nan 8.310 nan 0.000 0.568 91 A N 1.141 123.964 122.820 0.005 0.000 1.933 91 A HA -0.100 4.219 4.320 -0.002 0.000 0.218 91 A C 2.336 179.912 177.584 -0.014 0.000 1.175 91 A CA 1.656 53.692 52.037 -0.001 0.000 0.628 91 A CB -0.875 18.127 19.000 0.003 0.000 0.814 91 A HN 0.937 nan 8.150 nan 0.000 0.444 92 R N -1.057 119.431 120.500 -0.020 0.000 2.070 92 R HA -0.107 4.232 4.340 -0.002 0.000 0.233 92 R C 1.990 178.247 176.300 -0.073 0.000 1.137 92 R CA 1.680 57.758 56.100 -0.037 0.000 0.945 92 R CB -0.406 29.874 30.300 -0.033 0.000 0.845 92 R HN 0.392 nan 8.270 nan 0.000 0.430 93 L N 1.105 122.277 121.223 -0.084 0.000 2.141 93 L HA -0.084 4.255 4.340 -0.002 0.000 0.209 93 L C 2.447 179.259 176.870 -0.097 0.000 1.094 93 L CA 1.597 56.354 54.840 -0.138 0.000 0.763 93 L CB -0.568 41.428 42.059 -0.104 0.000 0.908 93 L HN 0.109 nan 8.230 nan 0.000 0.437 94 R N 0.038 120.509 120.500 -0.047 0.000 2.075 94 R HA -0.143 4.196 4.340 -0.002 0.000 0.232 94 R C 2.182 178.459 176.300 -0.038 0.000 1.126 94 R CA 1.667 57.748 56.100 -0.032 0.000 0.963 94 R CB -0.317 29.977 30.300 -0.010 0.000 0.858 94 R HN 0.279 nan 8.270 nan 0.000 0.435 95 K N -0.268 120.110 120.400 -0.036 0.000 2.063 95 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 95 K C 1.884 178.459 176.600 -0.042 0.000 1.048 95 K CA 1.528 57.798 56.287 -0.029 0.000 0.928 95 K CB -0.337 32.150 32.500 -0.022 0.000 0.713 95 K HN 0.092 nan 8.250 nan 0.000 0.442 96 L N 1.747 122.921 121.223 -0.081 0.000 2.093 96 L HA -0.160 4.180 4.340 -0.002 0.000 0.208 96 L C 2.188 179.008 176.870 -0.084 0.000 1.085 96 L CA 1.734 56.512 54.840 -0.104 0.000 0.755 96 L CB -0.381 41.543 42.059 -0.225 0.000 0.904 96 L HN 0.193 nan 8.230 nan 0.000 0.435 97 E N -1.165 118.980 120.200 -0.091 0.000 2.072 97 E HA -0.178 4.171 4.350 -0.002 0.000 0.191 97 E C 2.074 178.634 176.600 -0.067 0.000 0.985 97 E CA 1.473 57.825 56.400 -0.080 0.000 0.801 97 E CB 0.031 29.688 29.700 -0.071 0.000 0.750 97 E HN 0.364 nan 8.360 nan 0.000 0.452 98 V N 1.170 121.060 119.914 -0.040 0.000 2.343 98 V HA -0.239 3.880 4.120 -0.002 0.000 0.247 98 V C 2.334 178.447 176.094 0.031 0.000 1.051 98 V CA 2.155 64.454 62.300 -0.002 0.000 1.036 98 V CB -0.540 31.298 31.823 0.024 0.000 0.654 98 V HN 0.342 nan 8.190 nan 0.000 0.451 99 E N 0.050 120.261 120.200 0.019 0.000 2.058 99 E HA -0.249 4.100 4.350 -0.002 0.000 0.194 99 E C 2.267 178.898 176.600 0.052 0.000 0.997 99 E CA 1.499 57.917 56.400 0.031 0.000 0.801 99 E CB -0.249 29.459 29.700 0.014 0.000 0.746 99 E HN 0.582 nan 8.360 nan 0.000 0.450 100 A N 1.049 123.905 122.820 0.059 0.000 1.930 100 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 100 A C 1.928 179.633 177.584 0.201 0.000 1.175 100 A CA 1.308 53.436 52.037 0.152 0.000 0.627 100 A CB -0.514 18.572 19.000 0.144 0.000 0.815 100 A HN 0.250 nan 8.150 nan 0.000 0.443 101 N N 0.456 119.200 118.700 0.074 0.000 2.166 101 N HA -0.142 4.597 4.740 -0.002 0.000 0.186 101 N C 1.251 176.901 175.510 0.233 0.000 1.019 101 N CA 1.332 54.420 53.050 0.062 0.000 0.856 101 N CB -0.329 38.033 38.487 -0.208 0.000 0.993 101 N HN 0.457 nan 8.380 nan 0.000 0.426 102 N N 1.319 120.138 118.700 0.198 0.000 2.142 102 N HA -0.071 4.668 4.740 -0.002 0.000 0.186 102 N C 1.719 177.302 175.510 0.122 0.000 1.023 102 N CA 0.963 54.121 53.050 0.179 0.000 0.852 102 N CB -0.357 38.202 38.487 0.118 0.000 0.998 102 N HN 0.207 nan 8.380 nan 0.000 0.424 103 A N 0.246 123.104 122.820 0.063 0.000 1.898 103 A HA -0.015 4.304 4.320 -0.002 0.000 0.216 103 A C 1.836 179.365 177.584 -0.092 0.000 1.181 103 A CA 0.901 52.898 52.037 -0.066 0.000 0.620 103 A CB -0.761 18.120 19.000 -0.198 0.000 0.819 103 A HN 0.185 nan 8.150 nan 0.000 0.442 104 F N -0.051 119.953 119.950 0.090 0.000 2.558 104 F HA -0.020 4.506 4.527 -0.002 0.000 0.298 104 F C 1.954 177.882 175.800 0.214 0.000 1.119 104 F CA 0.911 58.984 58.000 0.122 0.000 1.451 104 F CB -0.068 38.933 39.000 0.001 0.000 1.091 104 F HN 0.193 nan 8.300 nan 0.000 0.563 105 D N 0.157 120.755 120.400 0.330 0.000 2.117 105 D HA -0.152 4.487 4.640 -0.002 0.000 0.198 105 D C 2.059 178.488 176.300 0.214 0.000 0.982 105 D CA 1.258 55.426 54.000 0.280 0.000 0.828 105 D CB -0.048 40.913 40.800 0.269 0.000 0.967 105 D HN 0.333 nan 8.370 nan 0.000 0.464 106 Q N -1.060 118.841 119.800 0.169 0.000 2.119 106 Q HA -0.167 4.172 4.340 -0.002 0.000 0.201 106 Q C 2.037 178.135 176.000 0.163 0.000 0.972 106 Q CA 0.903 56.777 55.803 0.118 0.000 0.847 106 Q CB -0.259 28.517 28.738 0.063 0.000 0.903 106 Q HN 0.436 nan 8.270 nan 0.000 0.433 107 Y N 1.868 122.220 120.300 0.086 0.000 2.128 107 Y HA -0.294 4.255 4.550 -0.002 0.000 0.284 107 Y C 2.530 178.622 175.900 0.319 0.000 1.154 107 Y CA 1.901 60.109 58.100 0.180 0.000 1.149 107 Y CB -0.067 38.489 38.460 0.161 0.000 0.976 107 Y HN -0.068 nan 8.280 nan 0.000 0.505 108 R N 0.227 121.015 120.500 0.479 0.000 2.080 108 R HA -0.237 4.102 4.340 -0.002 0.000 0.236 108 R C 1.987 178.452 176.300 0.276 0.000 1.137 108 R CA 2.331 58.670 56.100 0.399 0.000 0.943 108 R CB -0.789 29.670 30.300 0.264 0.000 0.846 108 R HN 0.423 nan 8.270 nan 0.000 0.431 109 D N 0.102 120.600 120.400 0.164 0.000 2.117 109 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 109 D C 2.078 178.387 176.300 0.015 0.000 0.987 109 D CA 1.163 55.214 54.000 0.084 0.000 0.829 109 D CB -0.045 40.786 40.800 0.051 0.000 0.961 109 D HN 0.292 nan 8.370 nan 0.000 0.460 110 L N -1.090 120.109 121.223 -0.039 0.000 2.056 110 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 110 L C 1.959 178.626 176.870 -0.339 0.000 1.078 110 L CA 0.969 55.690 54.840 -0.198 0.000 0.749 110 L CB -0.337 41.568 42.059 -0.257 0.000 0.901 110 L HN 0.161 nan 8.230 nan 0.000 0.433 111 Y N -2.432 117.700 120.300 -0.280 0.000 2.436 111 Y HA 0.019 4.568 4.550 -0.001 0.000 0.288 111 Y C 1.819 177.380 175.900 -0.565 0.000 1.112 111 Y CA 0.665 58.471 58.100 -0.490 0.000 1.220 111 Y CB 0.333 38.327 38.460 -0.776 0.000 1.073 111 Y HN -0.026 nan 8.280 nan 0.000 0.552 112 F N -0.707 119.195 119.950 -0.081 0.000 2.717 112 F HA 0.151 4.677 4.527 -0.002 0.000 0.297 112 F C 0.566 176.321 175.800 -0.076 0.000 1.113 112 F CA -0.030 57.903 58.000 -0.112 0.000 1.319 112 F CB 0.111 39.043 39.000 -0.114 0.000 1.097 112 F HN -0.179 nan 8.300 nan 0.000 0.595 113 E N 0.712 120.970 120.200 0.097 0.000 2.360 113 E HA -0.121 4.228 4.350 -0.002 0.000 0.238 113 E C 0.554 177.190 176.600 0.060 0.000 1.186 113 E CA 0.345 56.768 56.400 0.039 0.000 0.719 113 E CB -1.586 28.108 29.700 -0.009 0.000 1.236 113 E HN 0.635 nan 8.360 nan 0.000 0.386 114 G N -1.703 107.151 108.800 0.091 0.000 2.356 114 G HA2 0.484 4.443 3.960 -0.002 0.000 0.266 114 G HA3 0.484 4.443 3.960 -0.002 0.000 0.266 114 G C 0.242 175.184 174.900 0.070 0.000 1.312 114 G CA 0.014 45.156 45.100 0.070 0.000 0.922 114 G HN 1.019 nan 8.290 nan 0.000 0.480 115 G N -2.227 106.603 108.800 0.050 0.000 2.697 115 G HA2 0.295 4.254 3.960 -0.002 0.000 0.240 115 G HA3 0.295 4.254 3.960 -0.002 0.000 0.240 115 G C -0.256 174.659 174.900 0.026 0.000 1.346 115 G CA 0.593 45.706 45.100 0.021 0.000 0.887 115 G HN 1.882 nan 8.290 nan 0.000 0.569 116 V N 0.187 120.112 119.914 0.018 0.000 2.876 116 V HA 0.830 4.949 4.120 -0.002 0.000 0.312 116 V C 0.423 176.559 176.094 0.070 0.000 1.085 116 V CA 0.148 62.494 62.300 0.076 0.000 0.945 116 V CB 1.941 33.821 31.823 0.095 0.000 1.017 116 V HN 1.866 nan 8.190 nan 0.000 0.428 117 S N 1.846 117.639 115.700 0.155 0.000 2.599 117 S HA 0.930 5.399 4.470 -0.002 0.000 0.294 117 S C -0.760 173.919 174.600 0.131 0.000 1.094 117 S CA -0.685 57.594 58.200 0.132 0.000 0.931 117 S CB 2.165 65.472 63.200 0.178 0.000 1.093 117 S HN 0.696 nan 8.310 nan 0.000 0.488 118 S N 0.178 115.855 115.700 -0.039 0.000 2.535 118 S HA 0.639 5.108 4.470 -0.002 0.000 0.272 118 S C -1.516 172.801 174.600 -0.471 0.000 1.149 118 S CA -0.708 57.300 58.200 -0.321 0.000 0.888 118 S CB 1.695 64.720 63.200 -0.291 0.000 1.110 118 S HN 0.806 nan 8.310 nan 0.000 0.463 119 V N 3.023 122.521 119.914 -0.693 0.000 2.531 119 V HA 0.548 4.667 4.120 -0.002 0.000 0.301 119 V C -1.727 173.950 176.094 -0.695 0.000 1.034 119 V CA -0.596 61.383 62.300 -0.536 0.000 0.865 119 V CB 1.154 32.801 31.823 -0.293 0.000 0.995 119 V HN 0.904 nan 8.190 nan 0.000 0.424 120 Y N 4.662 124.958 120.300 -0.007 0.000 2.376 120 Y HA 0.734 5.283 4.550 -0.002 0.000 0.340 120 Y C -0.098 175.907 175.900 0.176 0.000 0.965 120 Y CA -0.796 57.347 58.100 0.071 0.000 1.078 120 Y CB 1.774 40.312 38.460 0.129 0.000 1.193 120 Y HN 0.405 nan 8.280 nan 0.000 0.452 121 L N 2.847 124.242 121.223 0.287 0.000 2.322 121 L HA 0.643 4.982 4.340 -0.002 0.000 0.269 121 L C -1.110 176.002 176.870 0.404 0.000 1.012 121 L CA -0.935 54.029 54.840 0.207 0.000 0.815 121 L CB 1.989 44.044 42.059 -0.007 0.000 1.295 121 L HN 0.840 nan 8.230 nan 0.000 0.438 122 W N -0.285 121.081 121.300 0.109 0.000 3.213 122 W HA 0.463 5.122 4.660 -0.002 0.000 0.318 122 W C -1.311 175.281 176.519 0.120 0.000 1.248 122 W CA -0.830 56.574 57.345 0.097 0.000 1.187 122 W CB 0.494 30.016 29.460 0.104 0.000 1.403 122 W HN 0.233 nan 8.180 nan 0.000 0.556 123 D N 2.497 123.044 120.400 0.245 0.000 2.414 123 D HA 0.301 4.940 4.640 -0.002 0.000 0.242 123 D C -0.049 176.332 176.300 0.134 0.000 1.129 123 D CA 0.459 54.542 54.000 0.139 0.000 0.885 123 D CB 1.316 42.189 40.800 0.121 0.000 1.198 123 D HN 0.381 nan 8.370 nan 0.000 0.437 124 L N 1.148 122.400 121.223 0.049 0.000 2.256 124 L HA 0.161 4.500 4.340 -0.002 0.000 0.261 124 L C 1.394 178.255 176.870 -0.015 0.000 1.022 124 L CA -0.919 53.940 54.840 0.031 0.000 0.828 124 L CB 1.382 43.421 42.059 -0.034 0.000 1.374 124 L HN 0.216 nan 8.230 nan 0.000 0.436 125 D N -0.615 119.750 120.400 -0.058 0.000 2.087 125 D HA -0.188 4.451 4.640 -0.002 0.000 0.192 125 D C 1.192 177.274 176.300 -0.363 0.000 0.993 125 D CA 1.816 55.677 54.000 -0.232 0.000 0.828 125 D CB 0.220 40.851 40.800 -0.280 0.000 0.968 125 D HN 0.367 nan 8.370 nan 0.000 0.448 126 H N -1.411 117.652 119.070 -0.011 0.000 2.472 126 H HA 0.515 5.070 4.556 -0.002 0.000 0.287 126 H C 0.877 176.176 175.328 -0.047 0.000 1.112 126 H CA 0.408 56.443 56.048 -0.022 0.000 1.021 126 H CB 0.724 30.468 29.762 -0.030 0.000 1.635 126 H HN 0.213 nan 8.280 nan 0.000 0.559 127 G N 0.737 109.548 108.800 0.018 0.000 2.591 127 G HA2 0.185 4.144 3.960 -0.002 0.000 0.104 127 G HA3 0.185 4.144 3.960 -0.002 0.000 0.104 127 G C -1.616 173.300 174.900 0.027 0.000 1.097 127 G CA -0.239 44.845 45.100 -0.027 0.000 1.076 127 G HN 0.204 nan 8.290 nan 0.000 0.485 128 F N -1.218 118.596 119.950 -0.227 0.000 2.741 128 F HA 0.931 5.458 4.527 -0.001 0.000 0.311 128 F C -0.329 175.199 175.800 -0.452 0.000 1.149 128 F CA -0.829 56.984 58.000 -0.311 0.000 0.930 128 F CB 1.106 39.941 39.000 -0.274 0.000 1.312 128 F HN 1.390 nan 8.300 nan 0.000 0.450 129 A N 0.278 122.743 122.820 -0.591 0.000 2.437 129 A HA 1.058 5.377 4.320 -0.002 0.000 0.292 129 A C -0.482 176.529 177.584 -0.955 0.000 1.173 129 A CA -0.615 50.855 52.037 -0.944 0.000 0.785 129 A CB 1.351 19.540 19.000 -1.352 0.000 1.351 129 A HN 2.096 nan 8.150 nan 0.000 0.431 130 G N -1.825 106.495 108.800 -0.800 0.000 2.576 130 G HA2 0.604 4.564 3.960 -0.002 0.000 0.290 130 G HA3 0.604 4.564 3.960 -0.002 0.000 0.290 130 G C -1.953 172.852 174.900 -0.158 0.000 1.442 130 G CA 0.125 45.001 45.100 -0.373 0.000 0.792 130 G HN 1.701 nan 8.290 nan 0.000 0.491 131 V N 0.134 120.065 119.914 0.028 0.000 2.656 131 V HA 0.778 4.897 4.120 -0.002 0.000 0.307 131 V C -1.150 174.888 176.094 -0.094 0.000 1.051 131 V CA -0.896 61.372 62.300 -0.053 0.000 0.893 131 V CB 1.519 33.282 31.823 -0.099 0.000 0.999 131 V HN 0.611 nan 8.190 nan 0.000 0.426 132 I N 7.288 127.763 120.570 -0.158 0.000 2.355 132 I HA 0.489 4.658 4.170 -0.002 0.000 0.288 132 I C -0.363 175.702 176.117 -0.088 0.000 0.999 132 I CA 0.063 61.186 61.300 -0.296 0.000 1.163 132 I CB 1.533 39.122 38.000 -0.685 0.000 1.316 132 I HN 0.423 nan 8.210 nan 0.000 0.454 133 L N 7.276 128.461 121.223 -0.064 0.000 2.329 133 L HA 0.678 5.017 4.340 -0.002 0.000 0.279 133 L C -0.638 176.251 176.870 0.032 0.000 1.014 133 L CA -0.585 54.273 54.840 0.031 0.000 0.814 133 L CB 1.601 43.712 42.059 0.086 0.000 1.257 133 L HN 0.431 nan 8.230 nan 0.000 0.424 134 I N 2.805 123.409 120.570 0.057 0.000 2.569 134 I HA 0.381 4.550 4.170 -0.002 0.000 0.290 134 I C -0.731 175.388 176.117 0.004 0.000 1.088 134 I CA -0.652 60.623 61.300 -0.041 0.000 1.047 134 I CB 2.382 40.258 38.000 -0.207 0.000 1.237 134 I HN 0.405 nan 8.210 nan 0.000 0.421 135 K N 5.425 125.807 120.400 -0.030 0.000 2.463 135 K HA 0.596 4.915 4.320 -0.002 0.000 0.255 135 K C -1.255 175.356 176.600 0.018 0.000 0.942 135 K CA -0.654 55.668 56.287 0.059 0.000 0.814 135 K CB 1.393 33.932 32.500 0.065 0.000 1.122 135 K HN 0.402 nan 8.250 nan 0.000 0.425 136 K N 2.747 123.214 120.400 0.111 0.000 2.541 136 K HA 0.710 5.029 4.320 -0.002 0.000 0.250 136 K C -1.632 175.081 176.600 0.189 0.000 0.950 136 K CA -0.482 55.873 56.287 0.113 0.000 0.805 136 K CB 1.756 34.322 32.500 0.110 0.000 1.166 136 K HN 0.597 nan 8.250 nan 0.000 0.430 137 A N 2.828 125.729 122.820 0.135 0.000 2.310 137 A HA 0.700 5.019 4.320 -0.002 0.000 0.299 137 A C 0.295 177.954 177.584 0.126 0.000 1.147 137 A CA -0.200 51.917 52.037 0.134 0.000 0.818 137 A CB 0.743 19.797 19.000 0.090 0.000 1.096 137 A HN 0.826 nan 8.150 nan 0.000 0.495 138 G N 0.384 109.264 108.800 0.134 0.000 2.569 138 G HA2 0.370 4.329 3.960 -0.002 0.000 0.249 138 G HA3 0.370 4.329 3.960 -0.002 0.000 0.249 138 G C 0.225 175.173 174.900 0.079 0.000 1.216 138 G CA 0.294 45.461 45.100 0.111 0.000 0.845 138 G HN 0.804 nan 8.290 nan 0.000 0.568 139 D N -1.154 119.284 120.400 0.063 0.000 2.363 139 D HA 0.147 4.786 4.640 -0.002 0.000 0.226 139 D C 1.664 177.990 176.300 0.043 0.000 1.020 139 D CA 0.638 54.666 54.000 0.046 0.000 0.892 139 D CB -0.163 40.658 40.800 0.035 0.000 0.900 139 D HN 1.020 nan 8.370 nan 0.000 0.531 140 G N -0.479 108.351 108.800 0.051 0.000 2.159 140 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.256 140 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.256 140 G C 0.398 175.321 174.900 0.039 0.000 0.977 140 G CA 0.212 45.341 45.100 0.047 0.000 0.652 140 G HN 0.432 nan 8.290 nan 0.000 0.531 141 S N 0.312 116.033 115.700 0.035 0.000 2.559 141 S HA 0.349 4.818 4.470 -0.002 0.000 0.282 141 S C 1.289 175.905 174.600 0.026 0.000 1.336 141 S CA 0.817 59.033 58.200 0.026 0.000 1.037 141 S CB 0.479 63.691 63.200 0.020 0.000 0.853 141 S HN 0.621 nan 8.310 nan 0.000 0.523 142 K N 0.964 121.376 120.400 0.020 0.000 3.020 142 K HA -0.238 4.082 4.320 -0.002 0.000 0.266 142 K C -0.109 176.507 176.600 0.026 0.000 1.067 142 K CA 0.972 57.271 56.287 0.019 0.000 0.780 142 K CB -1.482 31.027 32.500 0.015 0.000 1.220 142 K HN 0.774 nan 8.250 nan 0.000 0.483 143 K N -1.340 119.078 120.400 0.029 0.000 3.209 143 K HA -0.204 4.115 4.320 -0.002 0.000 0.289 143 K C -0.190 176.437 176.600 0.045 0.000 1.191 143 K CA 1.362 57.669 56.287 0.033 0.000 0.851 143 K CB -1.034 31.484 32.500 0.029 0.000 1.242 143 K HN 0.287 nan 8.250 nan 0.000 0.480 144 I N 1.555 122.156 120.570 0.051 0.000 2.339 144 I HA 0.202 4.371 4.170 -0.002 0.000 0.290 144 I C 0.254 176.419 176.117 0.079 0.000 0.994 144 I CA -0.574 60.768 61.300 0.070 0.000 1.191 144 I CB 1.443 39.488 38.000 0.075 0.000 1.343 144 I HN -0.062 nan 8.210 nan 0.000 0.458 145 K N 4.087 124.540 120.400 0.089 0.000 2.258 145 K HA 0.621 4.940 4.320 -0.002 0.000 0.284 145 K C 0.238 176.921 176.600 0.139 0.000 1.051 145 K CA -0.107 56.239 56.287 0.098 0.000 0.923 145 K CB 1.559 34.107 32.500 0.081 0.000 1.046 145 K HN 0.856 nan 8.250 nan 0.000 0.474 146 G N 0.638 109.529 108.800 0.151 0.000 2.563 146 G HA2 0.587 4.546 3.960 -0.002 0.000 0.302 146 G HA3 0.587 4.546 3.960 -0.002 0.000 0.302 146 G C -1.522 173.517 174.900 0.232 0.000 1.301 146 G CA -0.477 44.745 45.100 0.204 0.000 0.965 146 G HN 0.670 nan 8.290 nan 0.000 0.480 147 C N 2.056 121.548 119.300 0.320 0.000 2.880 147 C HA 0.835 5.294 4.460 -0.002 0.000 0.320 147 C C -1.863 173.401 174.990 0.458 0.000 1.176 147 C CA -0.795 58.442 59.018 0.366 0.000 1.390 147 C CB 1.235 29.173 27.740 0.329 0.000 1.846 147 C HN 0.811 nan 8.230 nan 0.000 0.478 148 W N 5.253 126.682 121.300 0.216 0.000 2.619 148 W HA 0.558 5.218 4.660 -0.000 0.000 0.327 148 W C -1.639 174.972 176.519 0.153 0.000 1.027 148 W CA -0.420 57.028 57.345 0.172 0.000 1.233 148 W CB 1.481 31.065 29.460 0.206 0.000 1.370 148 W HN 0.785 nan 8.180 nan 0.000 0.453 149 D N 3.256 123.749 120.400 0.156 0.000 2.308 149 D HA 0.340 4.979 4.640 -0.002 0.000 0.242 149 D C -0.688 175.631 176.300 0.031 0.000 1.059 149 D CA -0.215 53.899 54.000 0.190 0.000 0.830 149 D CB 2.019 42.923 40.800 0.173 0.000 1.161 149 D HN -0.026 nan 8.370 nan 0.000 0.494 150 S N 1.569 117.400 115.700 0.218 0.000 2.437 150 S HA 0.523 4.992 4.470 -0.002 0.000 0.305 150 S C -0.335 174.242 174.600 -0.038 0.000 1.109 150 S CA -0.622 57.634 58.200 0.094 0.000 1.099 150 S CB 0.441 63.861 63.200 0.368 0.000 1.004 150 S HN 0.337 nan 8.310 nan 0.000 0.475 151 I N 4.697 125.151 120.570 -0.193 0.000 2.437 151 I HA 0.271 4.440 4.170 -0.002 0.000 0.279 151 I C -0.628 175.342 176.117 -0.245 0.000 1.028 151 I CA -0.459 60.772 61.300 -0.115 0.000 1.142 151 I CB 0.745 38.744 38.000 -0.002 0.000 1.266 151 I HN 0.515 nan 8.210 nan 0.000 0.461 152 H N 5.827 124.881 119.070 -0.026 0.000 2.581 152 H HA 0.420 4.975 4.556 -0.001 0.000 0.308 152 H C -0.645 174.622 175.328 -0.102 0.000 1.040 152 H CA -0.501 55.510 56.048 -0.063 0.000 1.231 152 H CB 2.124 31.820 29.762 -0.110 0.000 1.396 152 H HN 0.178 nan 8.280 nan 0.000 0.467 153 V N 4.764 124.689 119.914 0.018 0.000 2.384 153 V HA 0.184 4.303 4.120 -0.002 0.000 0.287 153 V C 0.132 176.200 176.094 -0.042 0.000 1.020 153 V CA -0.702 61.566 62.300 -0.053 0.000 0.850 153 V CB 2.059 33.858 31.823 -0.040 0.000 0.987 153 V HN 0.417 nan 8.190 nan 0.000 0.436 154 V N 4.837 124.687 119.914 -0.107 0.000 2.555 154 V HA 0.594 4.713 4.120 -0.002 0.000 0.302 154 V C -0.396 175.567 176.094 -0.219 0.000 1.038 154 V CA -0.328 61.906 62.300 -0.111 0.000 0.887 154 V CB 1.935 33.716 31.823 -0.070 0.000 0.991 154 V HN 1.026 nan 8.190 nan 0.000 0.434 155 E N 4.704 124.789 120.200 -0.193 0.000 2.158 155 E HA 0.618 4.967 4.350 -0.002 0.000 0.271 155 E C -1.842 174.535 176.600 -0.372 0.000 0.911 155 E CA -0.564 55.669 56.400 -0.278 0.000 0.767 155 E CB 2.046 31.661 29.700 -0.142 0.000 1.120 155 E HN 0.533 nan 8.360 nan 0.000 0.405 156 V N 5.123 124.656 119.914 -0.635 0.000 2.378 156 V HA 0.220 4.339 4.120 -0.002 0.000 0.288 156 V C -0.672 175.056 176.094 -0.611 0.000 1.016 156 V CA -0.709 61.087 62.300 -0.840 0.000 0.840 156 V CB 1.516 32.437 31.823 -1.504 0.000 0.994 156 V HN 0.716 nan 8.190 nan 0.000 0.431 157 Q N 3.968 123.530 119.800 -0.398 0.000 2.398 157 Q HA 0.447 4.786 4.340 -0.002 0.000 0.251 157 Q C -0.304 175.601 176.000 -0.158 0.000 0.999 157 Q CA -0.305 55.381 55.803 -0.195 0.000 0.874 157 Q CB 1.931 30.617 28.738 -0.086 0.000 1.215 157 Q HN 0.699 nan 8.270 nan 0.000 0.470 164 T N -2.281 112.288 114.554 0.026 0.000 2.865 164 T HA 0.913 5.262 4.350 -0.002 0.000 0.294 164 T C -0.484 174.246 174.700 0.049 0.000 1.119 164 T CA -0.046 62.081 62.100 0.045 0.000 1.007 164 T CB 1.809 70.707 68.868 0.049 0.000 1.225 164 T HN 1.883 nan 8.240 nan 0.000 0.515 165 A N 0.606 123.466 122.820 0.067 0.000 2.566 165 A HA 0.742 5.061 4.320 -0.002 0.000 0.292 165 A C -1.480 176.054 177.584 -0.083 0.000 1.112 165 A CA -0.832 51.173 52.037 -0.054 0.000 0.707 165 A CB 1.219 20.132 19.000 -0.145 0.000 1.302 165 A HN 1.158 nan 8.150 nan 0.000 0.409 166 H N -0.116 118.787 119.070 -0.279 0.000 2.467 166 H HA 0.653 5.208 4.556 -0.002 0.000 0.326 166 H C -1.805 173.291 175.328 -0.387 0.000 1.094 166 H CA -0.020 55.913 56.048 -0.191 0.000 1.253 166 H CB 0.531 30.222 29.762 -0.118 0.000 1.439 166 H HN 0.490 nan 8.280 nan 0.000 0.479 167 Y N 3.286 123.301 120.300 -0.476 0.000 2.352 167 Y HA 0.304 4.853 4.550 -0.002 0.000 0.339 167 Y C 0.048 175.700 175.900 -0.414 0.000 0.992 167 Y CA -0.844 57.047 58.100 -0.347 0.000 1.100 167 Y CB 1.519 39.852 38.460 -0.212 0.000 1.192 167 Y HN 0.493 nan 8.280 nan 0.000 0.458 168 K N 3.718 124.048 120.400 -0.116 0.000 2.413 168 K HA 0.617 4.936 4.320 -0.002 0.000 0.257 168 K C -2.046 174.540 176.600 -0.023 0.000 0.946 168 K CA -0.875 55.374 56.287 -0.064 0.000 0.823 168 K CB 1.141 33.635 32.500 -0.010 0.000 1.109 168 K HN 0.633 nan 8.250 nan 0.000 0.427 169 L N 3.462 124.683 121.223 -0.003 0.000 2.349 169 L HA 0.487 4.826 4.340 -0.002 0.000 0.278 169 L C -1.344 175.548 176.870 0.038 0.000 0.996 169 L CA 0.168 55.017 54.840 0.016 0.000 0.825 169 L CB 2.040 44.108 42.059 0.015 0.000 1.243 169 L HN 0.575 nan 8.230 nan 0.000 0.412 170 T N 3.364 117.946 114.554 0.046 0.000 2.809 170 T HA 0.573 4.922 4.350 -0.002 0.000 0.296 170 T C -0.521 174.211 174.700 0.052 0.000 1.015 170 T CA -0.414 61.716 62.100 0.050 0.000 0.954 170 T CB 0.928 69.827 68.868 0.052 0.000 0.950 170 T HN 0.618 nan 8.240 nan 0.000 0.450 171 S N 2.482 118.211 115.700 0.048 0.000 2.473 171 S HA 0.656 5.125 4.470 -0.002 0.000 0.307 171 S C -0.096 174.459 174.600 -0.075 0.000 1.094 171 S CA -0.767 57.428 58.200 -0.008 0.000 1.070 171 S CB 1.559 64.841 63.200 0.138 0.000 1.019 171 S HN 0.627 nan 8.310 nan 0.000 0.480 172 T N 2.512 116.979 114.554 -0.146 0.000 2.807 172 T HA 0.561 4.910 4.350 -0.002 0.000 0.279 172 T C -0.614 173.957 174.700 -0.216 0.000 0.993 172 T CA -0.469 61.552 62.100 -0.131 0.000 0.970 172 T CB 1.226 70.051 68.868 -0.072 0.000 0.950 172 T HN 0.340 nan 8.240 nan 0.000 0.441 173 V N 4.721 124.487 119.914 -0.247 0.000 2.495 173 V HA 0.512 4.631 4.120 -0.002 0.000 0.298 173 V C -0.241 175.590 176.094 -0.439 0.000 1.031 173 V CA -0.804 61.257 62.300 -0.398 0.000 0.871 173 V CB 1.673 33.169 31.823 -0.544 0.000 0.988 173 V HN 0.850 nan 8.190 nan 0.000 0.432 174 M N 5.618 124.947 119.600 -0.451 0.000 2.336 174 M HA 0.636 5.115 4.480 -0.002 0.000 0.342 174 M C -1.204 174.664 176.300 -0.718 0.000 1.128 174 M CA -0.685 54.309 55.300 -0.509 0.000 1.016 174 M CB 1.948 34.460 32.600 -0.147 0.000 1.665 174 M HN 0.469 nan 8.290 nan 0.000 0.445 175 L N 3.570 124.230 121.223 -0.939 0.000 2.439 175 L HA 0.619 4.958 4.340 -0.002 0.000 0.270 175 L C -2.373 174.091 176.870 -0.677 0.000 0.972 175 L CA 0.028 54.438 54.840 -0.717 0.000 0.836 175 L CB 1.384 42.943 42.059 -0.832 0.000 1.255 175 L HN 0.681 nan 8.230 nan 0.000 0.404 176 W N 6.455 127.780 121.300 0.041 0.000 2.538 176 W HA 0.746 5.406 4.660 -0.001 0.000 0.322 176 W C -1.235 175.355 176.519 0.118 0.000 1.028 176 W CA -0.546 56.856 57.345 0.095 0.000 1.228 176 W CB 1.500 31.001 29.460 0.069 0.000 1.356 176 W HN 0.266 nan 8.180 nan 0.000 0.452 177 L N 4.803 126.228 121.223 0.336 0.000 2.385 177 L HA 0.568 4.907 4.340 -0.002 0.000 0.273 177 L C -0.407 176.599 176.870 0.226 0.000 0.990 177 L CA -0.993 54.007 54.840 0.267 0.000 0.821 177 L CB 1.698 43.926 42.059 0.281 0.000 1.279 177 L HN 0.396 nan 8.230 nan 0.000 0.412 178 Q N 1.698 121.605 119.800 0.178 0.000 2.340 178 Q HA 0.683 5.022 4.340 -0.002 0.000 0.276 178 Q C -1.298 174.764 176.000 0.104 0.000 1.048 178 Q CA -0.696 55.188 55.803 0.135 0.000 0.832 178 Q CB 3.092 31.902 28.738 0.120 0.000 1.373 178 Q HN 0.492 nan 8.270 nan 0.000 0.409 179 T N 0.797 115.403 114.554 0.086 0.000 2.894 179 T HA 0.463 4.812 4.350 -0.002 0.000 0.309 179 T C -1.235 173.497 174.700 0.053 0.000 1.208 179 T CA -0.423 61.717 62.100 0.067 0.000 1.016 179 T CB 1.117 70.024 68.868 0.066 0.000 1.192 179 T HN 0.579 nan 8.240 nan 0.000 0.491 180 N N 2.434 121.160 118.700 0.043 0.000 2.541 180 N HA 0.275 5.014 4.740 -0.002 0.000 0.297 180 N C -0.642 174.886 175.510 0.029 0.000 1.503 180 N CA -0.318 52.753 53.050 0.034 0.000 0.919 180 N CB 0.637 39.141 38.487 0.029 0.000 1.305 180 N HN 0.503 nan 8.380 nan 0.000 0.501 181 K N -0.215 120.204 120.400 0.031 0.000 2.258 181 K HA 0.070 4.389 4.320 -0.002 0.000 0.264 181 K C 1.331 177.944 176.600 0.023 0.000 1.007 181 K CA 0.069 56.372 56.287 0.026 0.000 0.941 181 K CB 0.644 33.160 32.500 0.027 0.000 0.966 181 K HN 0.171 nan 8.250 nan 0.000 0.480 182 T N -1.035 113.530 114.554 0.019 0.000 3.139 182 T HA -0.080 4.269 4.350 -0.002 0.000 0.267 182 T C 1.692 176.402 174.700 0.017 0.000 1.164 182 T CA 0.589 62.699 62.100 0.017 0.000 1.075 182 T CB -0.512 68.364 68.868 0.014 0.000 0.904 182 T HN 0.690 nan 8.240 nan 0.000 0.540 183 G N 1.424 110.236 108.800 0.020 0.000 2.900 183 G HA2 -0.131 3.828 3.960 -0.002 0.000 0.212 183 G HA3 -0.131 3.828 3.960 -0.002 0.000 0.212 183 G C 1.123 176.034 174.900 0.019 0.000 1.359 183 G CA 2.307 47.420 45.100 0.020 0.000 0.800 183 G HN 1.139 nan 8.290 nan 0.000 0.680 184 S N -3.611 112.102 115.700 0.021 0.000 1.226 184 S HA -0.040 4.429 4.470 -0.002 0.000 0.253 184 S C 2.013 176.629 174.600 0.026 0.000 0.581 184 S CA 1.598 59.814 58.200 0.026 0.000 0.983 184 S CB -1.627 61.591 63.200 0.030 0.000 0.923 184 S HN 2.599 nan 8.310 nan 0.000 0.488 185 G N 1.617 110.431 108.800 0.023 0.000 2.582 185 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.300 185 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.300 185 G C -0.040 174.876 174.900 0.028 0.000 1.300 185 G CA 0.610 45.724 45.100 0.023 0.000 0.959 185 G HN 1.672 nan 8.290 nan 0.000 0.548 186 T N 1.095 115.665 114.554 0.027 0.000 2.834 186 T HA 0.453 4.802 4.350 -0.002 0.000 0.298 186 T C 0.425 175.148 174.700 0.039 0.000 0.966 186 T CA 0.943 63.063 62.100 0.033 0.000 1.141 186 T CB 0.742 69.627 68.868 0.029 0.000 0.905 186 T HN 0.622 nan 8.240 nan 0.000 0.535 187 M N 4.414 124.044 119.600 0.050 0.000 2.204 187 M HA 0.394 4.873 4.480 -0.002 0.000 0.293 187 M C -1.343 175.004 176.300 0.079 0.000 0.994 187 M CA -0.692 54.644 55.300 0.060 0.000 0.925 187 M CB 1.153 33.791 32.600 0.064 0.000 1.577 187 M HN 0.404 nan 8.290 nan 0.000 0.439 188 N N 5.042 123.790 118.700 0.080 0.000 2.399 188 N HA 0.482 5.221 4.740 -0.002 0.000 0.284 188 N C -2.336 173.237 175.510 0.104 0.000 1.025 188 N CA -0.402 52.713 53.050 0.109 0.000 0.885 188 N CB 2.010 40.561 38.487 0.106 0.000 1.339 188 N HN 0.712 nan 8.380 nan 0.000 0.487 189 L N 3.259 124.566 121.223 0.140 0.000 2.345 189 L HA 0.832 5.171 4.340 -0.002 0.000 0.274 189 L C -0.217 176.757 176.870 0.172 0.000 0.999 189 L CA -0.201 54.699 54.840 0.099 0.000 0.849 189 L CB 1.064 43.201 42.059 0.131 0.000 1.220 189 L HN 0.655 nan 8.230 nan 0.000 0.422 190 G N 1.679 110.521 108.800 0.069 0.000 2.649 190 G HA2 0.771 4.730 3.960 -0.002 0.000 0.290 190 G HA3 0.771 4.730 3.960 -0.002 0.000 0.290 190 G C -0.696 174.050 174.900 -0.257 0.000 1.426 190 G CA -0.012 45.107 45.100 0.031 0.000 0.794 190 G HN 1.141 nan 8.290 nan 0.000 0.483 191 G N -1.025 107.301 108.800 -0.789 0.000 2.291 191 G HA2 0.629 4.588 3.960 -0.002 0.000 0.249 191 G HA3 0.629 4.588 3.960 -0.002 0.000 0.249 191 G C -0.358 174.161 174.900 -0.635 0.000 1.340 191 G CA 0.755 45.493 45.100 -0.602 0.000 1.017 191 G HN 2.413 nan 8.290 nan 0.000 0.470 192 S N -1.375 114.133 115.700 -0.320 0.000 2.588 192 S HA 0.814 5.283 4.470 -0.002 0.000 0.269 192 S C -1.264 173.243 174.600 -0.156 0.000 1.157 192 S CA -0.846 57.198 58.200 -0.260 0.000 0.824 192 S CB 1.883 64.962 63.200 -0.202 0.000 1.126 192 S HN 1.169 nan 8.310 nan 0.000 0.464 193 L N 0.961 122.095 121.223 -0.149 0.000 2.370 193 L HA 0.747 5.086 4.340 -0.002 0.000 0.266 193 L C -0.691 176.125 176.870 -0.090 0.000 1.002 193 L CA -0.583 54.197 54.840 -0.100 0.000 0.818 193 L CB 2.618 44.626 42.059 -0.085 0.000 1.325 193 L HN 0.822 nan 8.230 nan 0.000 0.418 194 T N 2.315 116.836 114.554 -0.055 0.000 2.861 194 T HA 0.659 5.008 4.350 -0.002 0.000 0.287 194 T C -0.644 174.047 174.700 -0.016 0.000 1.003 194 T CA -0.792 61.287 62.100 -0.036 0.000 0.977 194 T CB 1.814 70.670 68.868 -0.020 0.000 0.996 194 T HN 0.375 nan 8.240 nan 0.000 0.448 195 R N 1.688 122.187 120.500 -0.001 0.000 2.836 195 R HA 0.594 4.933 4.340 -0.002 0.000 0.269 195 R C -1.072 175.245 176.300 0.028 0.000 1.010 195 R CA -0.895 55.214 56.100 0.015 0.000 0.930 195 R CB 2.347 32.659 30.300 0.021 0.000 1.218 195 R HN 0.649 nan 8.270 nan 0.000 0.473 196 Q N 1.218 121.036 119.800 0.029 0.000 2.359 196 Q HA 0.624 4.963 4.340 -0.002 0.000 0.274 196 Q C -1.464 174.554 176.000 0.030 0.000 1.074 196 Q CA -0.486 55.336 55.803 0.033 0.000 0.810 196 Q CB 2.587 31.344 28.738 0.032 0.000 1.342 196 Q HN 0.548 nan 8.270 nan 0.000 0.427 197 M N 1.749 121.365 119.600 0.026 0.000 2.501 197 M HA 0.478 4.957 4.480 -0.002 0.000 0.293 197 M C -1.512 174.790 176.300 0.003 0.000 1.192 197 M CA -0.292 55.018 55.300 0.017 0.000 0.886 197 M CB 2.824 35.431 32.600 0.011 0.000 1.710 197 M HN 0.574 nan 8.290 nan 0.000 0.457 198 E N 1.483 121.683 120.200 0.000 0.000 2.343 198 E HA 0.719 5.068 4.350 -0.002 0.000 0.270 198 E C -1.624 174.941 176.600 -0.058 0.000 0.895 198 E CA -0.963 55.408 56.400 -0.049 0.000 0.767 198 E CB 2.994 32.725 29.700 0.052 0.000 1.248 198 E HN 0.402 nan 8.360 nan 0.000 0.440 199 K N 1.252 121.541 120.400 -0.185 0.000 2.610 199 K HA 0.176 4.495 4.320 -0.002 0.000 0.267 199 K C -2.094 174.487 176.600 -0.031 0.000 0.943 199 K CA -0.487 55.770 56.287 -0.051 0.000 0.862 199 K CB 1.239 33.726 32.500 -0.022 0.000 1.376 199 K HN 0.327 nan 8.250 nan 0.000 0.412 200 D N 2.629 123.104 120.400 0.124 0.000 2.177 200 D HA 0.286 4.925 4.640 -0.002 0.000 0.247 200 D C -0.763 175.630 176.300 0.155 0.000 1.063 200 D CA -0.125 53.989 54.000 0.188 0.000 0.867 200 D CB 1.963 42.875 40.800 0.186 0.000 1.168 200 D HN 0.476 nan 8.370 nan 0.000 0.445 201 E N 0.085 120.414 120.200 0.215 0.000 2.390 201 E HA 0.271 4.620 4.350 -0.002 0.000 0.277 201 E C -1.089 175.596 176.600 0.142 0.000 0.939 201 E CA -0.638 55.849 56.400 0.144 0.000 0.769 201 E CB 1.733 31.477 29.700 0.074 0.000 1.251 201 E HN 0.141 nan 8.360 nan 0.000 0.450 202 T N 1.090 115.687 114.554 0.071 0.000 2.918 202 T HA 0.279 4.628 4.350 -0.002 0.000 0.302 202 T C -0.452 174.267 174.700 0.032 0.000 1.045 202 T CA -0.380 61.747 62.100 0.045 0.000 1.114 202 T CB 0.677 69.558 68.868 0.021 0.000 0.965 202 T HN 0.172 nan 8.240 nan 0.000 0.540 203 V N 3.310 123.223 119.914 -0.001 0.000 2.417 203 V HA 0.762 4.881 4.120 -0.002 0.000 0.291 203 V C 0.092 176.151 176.094 -0.058 0.000 1.024 203 V CA -0.543 61.713 62.300 -0.072 0.000 0.861 203 V CB 1.221 32.937 31.823 -0.177 0.000 0.985 203 V HN 1.166 nan 8.190 nan 0.000 0.436 204 S N 1.769 117.434 115.700 -0.057 0.000 2.661 204 S HA 0.363 4.832 4.470 -0.002 0.000 0.268 204 S C 0.109 174.692 174.600 -0.029 0.000 1.162 204 S CA -0.638 57.542 58.200 -0.033 0.000 0.817 204 S CB 1.541 64.730 63.200 -0.019 0.000 1.141 204 S HN 0.408 nan 8.310 nan 0.000 0.477 205 D N 1.954 122.344 120.400 -0.018 0.000 2.106 205 D HA -0.097 4.542 4.640 -0.002 0.000 0.191 205 D C 2.177 178.469 176.300 -0.014 0.000 0.997 205 D CA 2.413 56.406 54.000 -0.013 0.000 0.834 205 D CB -0.592 40.203 40.800 -0.008 0.000 0.956 205 D HN 0.670 nan 8.370 nan 0.000 0.448 206 S N -1.421 114.271 115.700 -0.014 0.000 2.461 206 S HA 0.037 4.506 4.470 -0.002 0.000 0.228 206 S C 1.268 175.856 174.600 -0.019 0.000 1.005 206 S CA 0.163 58.355 58.200 -0.015 0.000 0.942 206 S CB 0.335 63.528 63.200 -0.012 0.000 0.776 206 S HN 0.010 nan 8.310 nan 0.000 0.514 207 S N 3.378 119.064 115.700 -0.023 0.000 2.128 207 S HA 0.428 4.897 4.470 -0.002 0.000 0.157 207 S C -2.806 171.771 174.600 -0.038 0.000 1.650 207 S CA -1.550 56.632 58.200 -0.029 0.000 1.269 207 S CB 0.645 63.829 63.200 -0.026 0.000 1.227 207 S HN 0.298 nan 8.310 nan 0.000 0.405 208 P HA 0.194 nan 4.420 nan 0.000 0.274 208 P C 0.801 178.115 177.300 0.023 0.000 1.256 208 P CA -0.272 62.809 63.100 -0.032 0.000 0.795 208 P CB 0.523 32.226 31.700 0.005 0.000 1.038 209 H N 0.417 119.574 119.070 0.145 0.000 2.321 209 H HA -0.130 4.425 4.556 -0.002 0.000 0.295 209 H C 1.862 177.284 175.328 0.156 0.000 1.102 209 H CA 1.644 57.839 56.048 0.246 0.000 1.266 209 H CB -0.411 29.571 29.762 0.366 0.000 1.363 209 H HN 0.270 nan 8.280 nan 0.000 0.492 210 I N 0.424 121.128 120.570 0.224 0.000 2.286 210 I HA -0.182 3.987 4.170 -0.002 0.000 0.248 210 I C 2.728 178.859 176.117 0.023 0.000 1.115 210 I CA 1.039 62.416 61.300 0.128 0.000 1.392 210 I CB -1.307 36.734 38.000 0.068 0.000 1.065 210 I HN 0.124 nan 8.210 nan 0.000 0.418 211 A N 1.293 124.111 122.820 -0.004 0.000 1.898 211 A HA -0.195 4.124 4.320 -0.002 0.000 0.216 211 A C 2.109 179.643 177.584 -0.083 0.000 1.181 211 A CA 1.658 53.663 52.037 -0.052 0.000 0.620 211 A CB -0.626 18.349 19.000 -0.041 0.000 0.819 211 A HN 0.398 nan 8.150 nan 0.000 0.442 212 N N 0.381 119.019 118.700 -0.104 0.000 2.043 212 N HA -0.127 4.612 4.740 -0.002 0.000 0.193 212 N C 1.667 176.967 175.510 -0.350 0.000 1.037 212 N CA 1.760 54.639 53.050 -0.284 0.000 0.851 212 N CB -0.544 37.665 38.487 -0.463 0.000 1.027 212 N HN 0.569 nan 8.380 nan 0.000 0.422 213 I N 0.730 121.171 120.570 -0.214 0.000 2.226 213 I HA -0.172 3.997 4.170 -0.002 0.000 0.245 213 I C 2.462 178.576 176.117 -0.006 0.000 1.100 213 I CA 1.242 62.488 61.300 -0.091 0.000 1.374 213 I CB -0.742 37.325 38.000 0.112 0.000 1.057 213 I HN 0.144 nan 8.210 nan 0.000 0.413 214 G N 0.961 109.760 108.800 -0.003 0.000 2.480 214 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 214 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 214 G C 1.790 176.649 174.900 -0.069 0.000 1.200 214 G CA 0.656 45.705 45.100 -0.085 0.000 0.782 214 G HN 0.292 nan 8.290 nan 0.000 0.554 215 R N -0.255 120.201 120.500 -0.072 0.000 2.091 215 R HA 0.038 4.377 4.340 -0.002 0.000 0.238 215 R C 2.693 178.959 176.300 -0.055 0.000 1.136 215 R CA 0.945 57.017 56.100 -0.045 0.000 0.959 215 R CB -0.554 29.711 30.300 -0.058 0.000 0.856 215 R HN 0.323 nan 8.270 nan 0.000 0.437 216 L N 0.198 121.360 121.223 -0.102 0.000 1.989 216 L HA -0.227 4.112 4.340 -0.002 0.000 0.211 216 L C 2.406 179.221 176.870 -0.093 0.000 1.071 216 L CA 1.287 56.068 54.840 -0.099 0.000 0.749 216 L CB -0.372 41.603 42.059 -0.140 0.000 0.890 216 L HN 0.049 nan 8.230 nan 0.000 0.431 217 V N -0.331 119.500 119.914 -0.139 0.000 2.295 217 V HA -0.325 3.795 4.120 -0.002 0.000 0.246 217 V C 2.419 178.402 176.094 -0.185 0.000 1.049 217 V CA 2.084 64.201 62.300 -0.306 0.000 1.024 217 V CB -0.497 31.076 31.823 -0.417 0.000 0.648 217 V HN 0.526 nan 8.190 nan 0.000 0.447 218 E N 0.153 120.327 120.200 -0.044 0.000 2.038 218 E HA -0.294 4.056 4.350 -0.002 0.000 0.195 218 E C 1.917 178.537 176.600 0.033 0.000 1.000 218 E CA 1.907 58.365 56.400 0.098 0.000 0.803 218 E CB -0.144 29.683 29.700 0.212 0.000 0.750 218 E HN 0.602 nan 8.360 nan 0.000 0.448 219 D N 0.168 120.582 120.400 0.023 0.000 2.104 219 D HA -0.211 4.428 4.640 -0.002 0.000 0.194 219 D C 1.919 178.238 176.300 0.033 0.000 0.994 219 D CA 1.442 55.457 54.000 0.025 0.000 0.830 219 D CB -0.384 40.422 40.800 0.010 0.000 0.959 219 D HN 0.220 nan 8.370 nan 0.000 0.452 220 M N 0.803 120.421 119.600 0.030 0.000 2.080 220 M HA -0.169 4.310 4.480 -0.002 0.000 0.260 220 M C 1.854 178.231 176.300 0.130 0.000 1.068 220 M CA 1.699 57.043 55.300 0.075 0.000 1.109 220 M CB -0.184 32.471 32.600 0.092 0.000 1.342 220 M HN -0.020 nan 8.290 nan 0.000 0.405 221 E N -0.913 119.374 120.200 0.146 0.000 2.112 221 E HA -0.167 4.182 4.350 -0.002 0.000 0.190 221 E C 1.634 178.321 176.600 0.145 0.000 0.979 221 E CA 1.002 57.550 56.400 0.247 0.000 0.814 221 E CB 0.005 29.891 29.700 0.310 0.000 0.762 221 E HN 0.540 nan 8.360 nan 0.000 0.460 222 N N 1.050 119.772 118.700 0.037 0.000 2.104 222 N HA -0.193 4.546 4.740 -0.002 0.000 0.190 222 N C 1.571 177.121 175.510 0.067 0.000 1.024 222 N CA 1.138 54.203 53.050 0.025 0.000 0.853 222 N CB -0.230 38.267 38.487 0.018 0.000 1.008 222 N HN 0.100 nan 8.380 nan 0.000 0.424 223 K N 0.762 121.202 120.400 0.067 0.000 2.009 223 K HA 0.003 4.322 4.320 -0.002 0.000 0.210 223 K C 1.953 178.595 176.600 0.069 0.000 1.049 223 K CA 1.037 57.361 56.287 0.062 0.000 0.929 223 K CB -0.184 32.347 32.500 0.052 0.000 0.714 223 K HN 0.086 nan 8.250 nan 0.000 0.440 224 I N 0.701 121.323 120.570 0.086 0.000 2.286 224 I HA -0.276 3.893 4.170 -0.002 0.000 0.248 224 I C 2.715 178.876 176.117 0.074 0.000 1.115 224 I CA 1.005 62.343 61.300 0.062 0.000 1.392 224 I CB -0.312 37.722 38.000 0.056 0.000 1.065 224 I HN 0.278 nan 8.210 nan 0.000 0.418 225 R N 0.598 121.201 120.500 0.171 0.000 2.083 225 R HA -0.228 4.111 4.340 -0.002 0.000 0.237 225 R C 2.474 178.854 176.300 0.134 0.000 1.137 225 R CA 2.171 58.413 56.100 0.236 0.000 0.951 225 R CB -0.369 30.089 30.300 0.263 0.000 0.851 225 R HN 0.240 nan 8.270 nan 0.000 0.434 226 S N -0.665 115.095 115.700 0.100 0.000 2.368 226 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 226 S C 1.749 176.390 174.600 0.067 0.000 1.030 226 S CA 1.941 60.190 58.200 0.081 0.000 0.999 226 S CB -0.270 62.968 63.200 0.064 0.000 0.844 226 S HN 0.531 nan 8.310 nan 0.000 0.459 227 T N 2.740 117.323 114.554 0.049 0.000 2.777 227 T HA 0.059 4.408 4.350 -0.002 0.000 0.266 227 T C 1.738 176.452 174.700 0.023 0.000 1.040 227 T CA 1.333 63.451 62.100 0.030 0.000 1.141 227 T CB -0.383 68.495 68.868 0.017 0.000 0.868 227 T HN 0.316 nan 8.240 nan 0.000 0.444 228 L N 1.431 122.650 121.223 -0.007 0.000 2.042 228 L HA -0.160 4.179 4.340 -0.002 0.000 0.210 228 L C 2.705 179.549 176.870 -0.042 0.000 1.076 228 L CA 1.347 56.145 54.840 -0.070 0.000 0.749 228 L CB -0.689 41.219 42.059 -0.252 0.000 0.893 228 L HN 0.396 nan 8.230 nan 0.000 0.432 229 N N 0.115 118.855 118.700 0.066 0.000 2.069 229 N HA -0.238 4.501 4.740 -0.002 0.000 0.191 229 N C 1.728 177.349 175.510 0.184 0.000 1.031 229 N CA 1.613 54.802 53.050 0.231 0.000 0.852 229 N CB 0.089 38.712 38.487 0.228 0.000 1.018 229 N HN 0.447 nan 8.380 nan 0.000 0.423 230 E N 0.017 120.280 120.200 0.104 0.000 2.072 230 E HA -0.128 4.222 4.350 -0.002 0.000 0.191 230 E C 2.043 178.668 176.600 0.041 0.000 0.985 230 E CA 0.778 57.224 56.400 0.077 0.000 0.801 230 E CB 0.136 29.867 29.700 0.052 0.000 0.750 230 E HN 0.399 nan 8.360 nan 0.000 0.452 231 I N -0.058 120.523 120.570 0.018 0.000 2.277 231 I HA -0.184 3.985 4.170 -0.002 0.000 0.243 231 I C 2.044 178.094 176.117 -0.111 0.000 1.094 231 I CA 1.384 62.664 61.300 -0.033 0.000 1.393 231 I CB -1.016 36.967 38.000 -0.029 0.000 1.078 231 I HN 0.116 nan 8.210 nan 0.000 0.417 232 Y N 0.423 120.485 120.300 -0.396 0.000 2.184 232 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 232 Y C 2.349 177.916 175.900 -0.555 0.000 1.129 232 Y CA 1.724 59.433 58.100 -0.652 0.000 1.144 232 Y CB -0.639 37.076 38.460 -1.242 0.000 0.995 232 Y HN 0.025 nan 8.280 nan 0.000 0.513 233 F N -2.477 117.571 119.950 0.163 0.000 2.731 233 F HA 0.281 4.807 4.527 -0.002 0.000 0.298 233 F C 2.070 177.904 175.800 0.056 0.000 1.106 233 F CA 0.340 58.398 58.000 0.096 0.000 1.329 233 F CB -0.114 38.938 39.000 0.087 0.000 1.100 233 F HN -0.051 nan 8.300 nan 0.000 0.592 234 G N 0.082 108.973 108.800 0.150 0.000 2.760 234 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.214 234 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.214 234 G C 1.397 176.321 174.900 0.041 0.000 1.212 234 G CA 0.133 45.288 45.100 0.093 0.000 0.858 234 G HN -0.028 nan 8.290 nan 0.000 0.611 235 K N 0.694 121.098 120.400 0.005 0.000 2.002 235 K HA -0.083 4.236 4.320 -0.002 0.000 0.209 235 K C 2.816 179.392 176.600 -0.040 0.000 1.048 235 K CA 2.269 58.543 56.287 -0.022 0.000 0.930 235 K CB -0.845 31.630 32.500 -0.041 0.000 0.714 235 K HN 0.395 nan 8.250 nan 0.000 0.438 236 T N -1.461 113.047 114.554 -0.077 0.000 2.821 236 T HA -0.120 4.229 4.350 -0.002 0.000 0.267 236 T C 1.934 176.615 174.700 -0.033 0.000 1.046 236 T CA 1.419 63.466 62.100 -0.088 0.000 1.139 236 T CB -0.228 68.541 68.868 -0.165 0.000 0.871 236 T HN 0.073 nan 8.240 nan 0.000 0.454 237 K N 1.567 121.970 120.400 0.005 0.000 2.057 237 K HA -0.093 4.226 4.320 -0.002 0.000 0.207 237 K C 1.896 178.510 176.600 0.023 0.000 1.049 237 K CA 1.694 58.003 56.287 0.037 0.000 0.931 237 K CB -0.733 31.817 32.500 0.082 0.000 0.714 237 K HN 0.311 nan 8.250 nan 0.000 0.440 238 D N 0.211 120.622 120.400 0.018 0.000 2.149 238 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 238 D C 1.903 178.204 176.300 0.002 0.000 0.990 238 D CA 1.265 55.272 54.000 0.012 0.000 0.839 238 D CB -0.124 40.682 40.800 0.010 0.000 0.948 238 D HN 0.290 nan 8.370 nan 0.000 0.460 239 I N 0.264 120.830 120.570 -0.008 0.000 2.179 239 I HA -0.232 3.937 4.170 -0.002 0.000 0.242 239 I C 2.451 178.563 176.117 -0.008 0.000 1.088 239 I CA 0.581 61.873 61.300 -0.013 0.000 1.357 239 I CB -0.258 37.725 38.000 -0.028 0.000 1.051 239 I HN -0.113 nan 8.210 nan 0.000 0.409 240 V N 1.415 121.326 119.914 -0.005 0.000 2.282 240 V HA -0.322 3.798 4.120 -0.002 0.000 0.249 240 V C 2.118 178.216 176.094 0.007 0.000 1.057 240 V CA 2.177 64.478 62.300 0.002 0.000 1.032 240 V CB -0.894 30.935 31.823 0.009 0.000 0.645 240 V HN 0.469 nan 8.190 nan 0.000 0.447 241 N N 0.726 119.432 118.700 0.010 0.000 2.348 241 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 241 N C 1.593 177.107 175.510 0.008 0.000 1.019 241 N CA 1.471 54.528 53.050 0.012 0.000 0.880 241 N CB -0.436 38.060 38.487 0.015 0.000 0.965 241 N HN 0.564 nan 8.380 nan 0.000 0.437 242 G N -0.715 108.088 108.800 0.004 0.000 3.088 242 G HA2 0.133 4.092 3.960 -0.002 0.000 0.217 242 G HA3 0.133 4.092 3.960 -0.002 0.000 0.217 242 G C 1.427 176.327 174.900 0.001 0.000 1.159 242 G CA -0.265 44.837 45.100 0.002 0.000 0.760 242 G HN 0.166 nan 8.290 nan 0.000 0.550 243 L N -0.392 120.832 121.223 0.001 0.000 2.044 243 L HA 0.160 4.499 4.340 -0.002 0.000 0.205 243 L C 1.954 178.825 176.870 0.001 0.000 1.075 243 L CA 0.921 55.761 54.840 -0.000 0.000 0.747 243 L CB -0.105 41.953 42.059 -0.001 0.000 0.903 243 L HN 0.114 nan 8.230 nan 0.000 0.435 244 R N 0.000 120.502 120.500 0.003 0.000 2.786 244 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 244 R CA 0.000 56.103 56.100 0.005 0.000 0.921 244 R CB 0.000 30.303 30.300 0.006 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535