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 3fji_1_C DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEILFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.823 175.800 0.039 0.000 0.967 1 F CA 0.000 58.025 58.000 0.041 0.000 1.383 1 F CB 0.000 39.018 39.000 0.030 0.000 1.145 2 N N 3.298 121.985 118.700 -0.022 0.000 2.475 2 N HA 0.402 5.141 4.740 -0.002 0.000 0.267 2 N C -0.498 174.918 175.510 -0.158 0.000 1.169 2 N CA 0.465 53.479 53.050 -0.060 0.000 0.947 2 N CB 1.187 39.673 38.487 -0.002 0.000 1.061 2 N HN 0.286 nan 8.380 nan 0.000 0.466 3 L N 3.360 124.471 121.223 -0.187 0.000 2.333 3 L HA 0.619 4.958 4.340 -0.002 0.000 0.269 3 L C -2.034 174.762 176.870 -0.124 0.000 1.010 3 L CA -1.837 52.885 54.840 -0.198 0.000 0.818 3 L CB 1.847 43.749 42.059 -0.262 0.000 1.306 3 L HN 0.296 nan 8.230 nan 0.000 0.430 4 P HA 0.398 nan 4.420 nan 0.000 0.280 4 P C -2.688 174.539 177.300 -0.122 0.000 1.272 4 P CA -1.913 61.119 63.100 -0.114 0.000 0.819 4 P CB -0.207 31.424 31.700 -0.115 0.000 1.122 5 P HA 0.111 nan 4.420 nan 0.000 0.263 5 P C 0.509 177.715 177.300 -0.157 0.000 1.195 5 P CA 0.419 63.452 63.100 -0.112 0.000 0.762 5 P CB -0.263 31.379 31.700 -0.098 0.000 0.799 6 G N 2.984 111.688 108.800 -0.160 0.000 2.093 6 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.250 6 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.250 6 G C 0.266 174.994 174.900 -0.288 0.000 1.056 6 G CA -0.310 44.639 45.100 -0.252 0.000 0.916 6 G HN 0.748 nan 8.290 nan 0.000 0.421 7 N N 0.943 119.332 118.700 -0.518 0.000 2.622 7 N HA 0.157 4.896 4.740 -0.002 0.000 0.304 7 N C -0.371 174.968 175.510 -0.284 0.000 1.844 7 N CA -0.725 52.133 53.050 -0.320 0.000 0.886 7 N CB 0.391 38.763 38.487 -0.193 0.000 1.366 7 N HN 0.431 nan 8.380 nan 0.000 0.491 8 Y N -0.058 120.263 120.300 0.035 0.000 2.467 8 Y HA 0.404 4.953 4.550 -0.001 0.000 0.250 8 Y C 1.521 177.438 175.900 0.028 0.000 1.155 8 Y CA -0.671 57.452 58.100 0.038 0.000 1.249 8 Y CB 0.347 38.834 38.460 0.046 0.000 1.146 8 Y HN -0.009 nan 8.280 nan 0.000 0.524 9 K N 1.343 121.809 120.400 0.109 0.000 1.965 9 K HA -0.096 4.224 4.320 -0.002 0.000 0.220 9 K C 0.490 177.125 176.600 0.058 0.000 1.046 9 K CA 1.399 57.730 56.287 0.073 0.000 0.974 9 K CB -0.150 32.370 32.500 0.033 0.000 0.738 9 K HN 0.103 nan 8.250 nan 0.000 0.444 10 K N 0.767 121.189 120.400 0.037 0.000 2.168 10 K HA 0.309 4.628 4.320 -0.002 0.000 0.239 10 K C -2.533 174.083 176.600 0.027 0.000 0.999 10 K CA -2.317 53.985 56.287 0.025 0.000 0.900 10 K CB 0.756 33.261 32.500 0.009 0.000 1.111 10 K HN 0.013 nan 8.250 nan 0.000 0.452 11 P HA 0.009 nan 4.420 nan 0.000 0.270 11 P C -0.799 176.505 177.300 0.007 0.000 1.223 11 P CA -0.164 62.940 63.100 0.008 0.000 0.785 11 P CB 0.878 32.571 31.700 -0.012 0.000 0.923 12 V N 1.889 121.810 119.914 0.012 0.000 3.182 12 V HA 0.489 4.608 4.120 -0.002 0.000 0.308 12 V C -0.965 175.143 176.094 0.024 0.000 1.240 12 V CA -1.195 61.118 62.300 0.022 0.000 1.063 12 V CB 2.279 34.129 31.823 0.046 0.000 1.076 12 V HN 0.309 nan 8.190 nan 0.000 0.446 13 L N 3.230 124.485 121.223 0.054 0.000 2.346 13 L HA 0.570 4.910 4.340 -0.002 0.000 0.276 13 L C -0.958 176.057 176.870 0.242 0.000 1.006 13 L CA -0.625 54.273 54.840 0.095 0.000 0.817 13 L CB 1.811 43.868 42.059 -0.003 0.000 1.272 13 L HN 0.416 nan 8.230 nan 0.000 0.421 14 L N 3.594 124.996 121.223 0.299 0.000 2.272 14 L HA 0.310 4.649 4.340 -0.002 0.000 0.284 14 L C -0.849 176.384 176.870 0.604 0.000 1.045 14 L CA -0.496 54.580 54.840 0.394 0.000 0.842 14 L CB 0.580 42.744 42.059 0.174 0.000 1.224 14 L HN 0.467 nan 8.230 nan 0.000 0.430 15 Y N 3.780 124.351 120.300 0.451 0.000 2.336 15 Y HA 0.235 4.784 4.550 -0.001 0.000 0.335 15 Y C -0.067 175.869 175.900 0.059 0.000 1.046 15 Y CA -0.557 57.693 58.100 0.249 0.000 1.198 15 Y CB 1.201 39.793 38.460 0.221 0.000 1.182 15 Y HN 0.563 nan 8.280 nan 0.000 0.502 16 C N 6.693 125.512 119.300 -0.801 0.000 2.239 16 C HA 0.283 4.742 4.460 -0.002 0.000 0.325 16 C C 1.742 176.111 174.990 -1.035 0.000 1.231 16 C CA 0.284 58.695 59.018 -1.011 0.000 1.652 16 C CB -0.723 26.467 27.740 -0.916 0.000 2.284 16 C HN 1.126 nan 8.230 nan 0.000 0.499 17 S N 3.988 119.241 115.700 -0.744 0.000 2.374 17 S HA -0.211 4.258 4.470 -0.002 0.000 0.227 17 S C 1.067 175.445 174.600 -0.370 0.000 1.037 17 S CA 1.482 59.420 58.200 -0.437 0.000 1.024 17 S CB -0.597 62.466 63.200 -0.229 0.000 0.861 17 S HN 0.921 nan 8.310 nan 0.000 0.456 18 N N 0.264 118.729 118.700 -0.391 0.000 2.394 18 N HA 0.185 4.924 4.740 -0.002 0.000 0.288 18 N C 0.909 176.310 175.510 -0.181 0.000 1.272 18 N CA 0.643 53.532 53.050 -0.268 0.000 1.004 18 N CB -0.370 37.946 38.487 -0.285 0.000 1.393 18 N HN 0.588 nan 8.380 nan 0.000 0.488 19 G N 2.361 111.094 108.800 -0.112 0.000 2.284 19 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.230 19 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.230 19 G C 0.659 175.445 174.900 -0.189 0.000 1.021 19 G CA -0.027 45.078 45.100 0.008 0.000 0.619 19 G HN 1.230 nan 8.290 nan 0.000 0.510 20 G N -0.407 108.209 108.800 -0.307 0.000 2.212 20 G HA2 -0.032 3.927 3.960 -0.002 0.000 0.255 20 G HA3 -0.032 3.927 3.960 -0.002 0.000 0.255 20 G C -0.060 174.494 174.900 -0.577 0.000 1.062 20 G CA 1.075 45.907 45.100 -0.447 0.000 0.815 20 G HN 1.522 nan 8.290 nan 0.000 0.497 21 H N -1.348 117.426 119.070 -0.493 0.000 2.595 21 H HA 0.741 5.296 4.556 -0.001 0.000 0.346 21 H C -0.165 174.911 175.328 -0.419 0.000 1.181 21 H CA -0.835 54.990 56.048 -0.372 0.000 1.242 21 H CB 0.791 30.451 29.762 -0.170 0.000 1.652 21 H HN 0.123 nan 8.280 nan 0.000 0.548 22 F N 0.935 121.017 119.950 0.220 0.000 2.420 22 F HA 0.204 4.730 4.527 -0.002 0.000 0.342 22 F C 0.012 175.916 175.800 0.174 0.000 1.113 22 F CA -0.991 57.135 58.000 0.210 0.000 1.059 22 F CB 0.734 39.846 39.000 0.186 0.000 1.128 22 F HN 0.260 nan 8.300 nan 0.000 0.475 23 L N 4.386 125.816 121.223 0.345 0.000 2.525 23 L HA 0.147 4.486 4.340 -0.002 0.000 0.278 23 L C 0.060 177.027 176.870 0.162 0.000 1.218 23 L CA 0.592 55.553 54.840 0.203 0.000 0.878 23 L CB 0.028 42.145 42.059 0.097 0.000 1.127 23 L HN 0.731 nan 8.230 nan 0.000 0.492 24 R N 5.428 125.994 120.500 0.110 0.000 2.574 24 R HA 0.555 4.894 4.340 -0.002 0.000 0.288 24 R C -1.505 174.824 176.300 0.049 0.000 1.004 24 R CA -0.629 55.531 56.100 0.101 0.000 0.895 24 R CB 0.991 31.367 30.300 0.126 0.000 1.191 24 R HN 0.711 nan 8.270 nan 0.000 0.444 25 I N 6.756 127.354 120.570 0.048 0.000 2.330 25 I HA 0.232 4.401 4.170 -0.002 0.000 0.286 25 I C -0.001 176.095 176.117 -0.033 0.000 1.025 25 I CA -0.675 60.635 61.300 0.017 0.000 1.197 25 I CB 1.219 39.230 38.000 0.019 0.000 1.358 25 I HN 0.449 nan 8.210 nan 0.000 0.467 26 L N 7.593 128.753 121.223 -0.105 0.000 2.453 26 L HA 0.233 4.572 4.340 -0.002 0.000 0.261 26 L C -1.330 175.432 176.870 -0.179 0.000 1.179 26 L CA -1.404 53.271 54.840 -0.276 0.000 0.813 26 L CB 0.335 42.281 42.059 -0.188 0.000 1.110 26 L HN 0.302 nan 8.230 nan 0.000 0.466 27 P HA -0.141 nan 4.420 nan 0.000 0.225 27 P C 0.275 177.568 177.300 -0.011 0.000 1.148 27 P CA 0.925 63.994 63.100 -0.052 0.000 0.779 27 P CB 0.003 31.691 31.700 -0.020 0.000 0.780 28 D N -1.963 118.421 120.400 -0.027 0.000 2.336 28 D HA 0.133 4.772 4.640 -0.002 0.000 0.228 28 D C 1.362 177.679 176.300 0.028 0.000 1.120 28 D CA 0.078 54.079 54.000 0.001 0.000 0.839 28 D CB -0.973 39.821 40.800 -0.010 0.000 0.932 28 D HN 0.159 nan 8.370 nan 0.000 0.509 29 G N -0.347 108.483 108.800 0.050 0.000 2.179 29 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.260 29 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.260 29 G C 0.490 175.460 174.900 0.117 0.000 0.977 29 G CA 0.496 45.666 45.100 0.117 0.000 0.641 29 G HN 0.483 nan 8.290 nan 0.000 0.533 30 T N 0.482 115.066 114.554 0.050 0.000 2.913 30 T HA 0.527 4.876 4.350 -0.002 0.000 0.297 30 T C 0.184 174.902 174.700 0.031 0.000 1.029 30 T CA 0.188 62.312 62.100 0.039 0.000 1.104 30 T CB 2.231 71.102 68.868 0.004 0.000 0.964 30 T HN 0.486 nan 8.240 nan 0.000 0.532 31 V N 4.146 124.083 119.914 0.037 0.000 2.735 31 V HA 0.677 4.796 4.120 -0.002 0.000 0.310 31 V C -0.667 175.433 176.094 0.010 0.000 1.061 31 V CA -0.716 61.598 62.300 0.022 0.000 0.913 31 V CB 2.115 33.954 31.823 0.025 0.000 1.005 31 V HN 1.125 nan 8.190 nan 0.000 0.428 32 D N 2.404 122.810 120.400 0.010 0.000 2.865 32 D HA 0.437 5.076 4.640 -0.002 0.000 0.343 32 D C -0.442 175.871 176.300 0.022 0.000 1.372 32 D CA -0.193 53.805 54.000 -0.003 0.000 0.862 32 D CB 1.525 42.318 40.800 -0.012 0.000 1.425 32 D HN 0.765 nan 8.370 nan 0.000 0.501 33 G N -1.461 107.331 108.800 -0.014 0.000 2.448 33 G HA2 0.561 4.520 3.960 -0.002 0.000 0.324 33 G HA3 0.561 4.520 3.960 -0.002 0.000 0.324 33 G C -1.193 173.809 174.900 0.170 0.000 1.203 33 G CA -0.487 44.645 45.100 0.054 0.000 0.954 33 G HN 0.522 nan 8.290 nan 0.000 0.480 34 T N -0.124 114.599 114.554 0.282 0.000 2.952 34 T HA 0.366 4.715 4.350 -0.002 0.000 0.305 34 T C 0.832 175.686 174.700 0.255 0.000 1.064 34 T CA -0.679 61.590 62.100 0.281 0.000 1.008 34 T CB 1.428 70.430 68.868 0.223 0.000 1.078 34 T HN 0.426 nan 8.240 nan 0.000 0.459 35 R N 1.589 122.161 120.500 0.121 0.000 2.299 35 R HA 0.086 4.425 4.340 -0.002 0.000 0.197 35 R C -0.127 176.321 176.300 0.248 0.000 0.971 35 R CA 0.080 56.201 56.100 0.036 0.000 1.030 35 R CB 0.066 30.300 30.300 -0.109 0.000 0.932 35 R HN 0.536 nan 8.270 nan 0.000 0.477 36 D N 0.959 121.510 120.400 0.251 0.000 2.352 36 D HA 0.025 4.664 4.640 -0.002 0.000 0.245 36 D C 0.859 177.280 176.300 0.201 0.000 1.224 36 D CA 0.026 54.148 54.000 0.202 0.000 0.879 36 D CB 0.671 41.548 40.800 0.128 0.000 1.057 36 D HN -0.105 nan 8.370 nan 0.000 0.491 37 R N 1.855 122.445 120.500 0.150 0.000 2.189 37 R HA -0.088 4.251 4.340 -0.002 0.000 0.223 37 R C 1.780 178.018 176.300 -0.103 0.000 1.092 37 R CA 1.211 57.251 56.100 -0.100 0.000 0.989 37 R CB -0.065 30.182 30.300 -0.088 0.000 0.876 37 R HN 0.527 nan 8.270 nan 0.000 0.457 38 S N 0.215 115.902 115.700 -0.022 0.000 2.527 38 S HA -0.074 4.395 4.470 -0.002 0.000 0.222 38 S C 0.705 175.295 174.600 -0.017 0.000 0.985 38 S CA -0.176 58.009 58.200 -0.026 0.000 0.921 38 S CB -0.062 63.135 63.200 -0.005 0.000 0.772 38 S HN 0.147 nan 8.310 nan 0.000 0.529 39 D N 2.336 122.744 120.400 0.014 0.000 2.581 39 D HA -0.069 4.570 4.640 -0.002 0.000 0.238 39 D C -0.157 176.143 176.300 -0.000 0.000 1.145 39 D CA 0.403 54.431 54.000 0.045 0.000 0.866 39 D CB 0.497 41.358 40.800 0.103 0.000 1.151 39 D HN 0.258 nan 8.370 nan 0.000 0.500 40 Q N 3.234 123.016 119.800 -0.031 0.000 2.642 40 Q HA 0.040 4.379 4.340 -0.002 0.000 0.319 40 Q C -0.194 175.599 176.000 -0.346 0.000 1.030 40 Q CA 0.116 55.825 55.803 -0.156 0.000 0.943 40 Q CB -0.072 28.556 28.738 -0.183 0.000 1.323 40 Q HN 0.588 nan 8.270 nan 0.000 0.419 41 H N -1.373 117.696 119.070 -0.002 0.000 3.770 41 H HA 0.143 4.698 4.556 -0.002 0.000 0.264 41 H C 1.239 176.572 175.328 0.007 0.000 1.164 41 H CA 0.038 56.089 56.048 0.005 0.000 1.158 41 H CB 0.759 30.533 29.762 0.019 0.000 1.653 41 H HN 0.258 nan 8.280 nan 0.000 0.795 42 I N -1.481 119.139 120.570 0.084 0.000 3.883 42 I HA 0.202 4.371 4.170 -0.002 0.000 0.326 42 I C 0.154 176.275 176.117 0.006 0.000 1.283 42 I CA -0.018 61.322 61.300 0.066 0.000 1.161 42 I CB 0.298 38.340 38.000 0.071 0.000 1.012 42 I HN -0.099 nan 8.210 nan 0.000 0.421 43 Q N 2.700 122.485 119.800 -0.025 0.000 2.286 43 Q HA 0.510 4.849 4.340 -0.002 0.000 0.265 43 Q C -1.069 174.914 176.000 -0.029 0.000 1.080 43 Q CA 0.583 56.360 55.803 -0.043 0.000 0.906 43 Q CB 0.806 29.508 28.738 -0.061 0.000 1.227 43 Q HN 0.497 nan 8.270 nan 0.000 0.409 44 L N 2.626 123.835 121.223 -0.025 0.000 2.365 44 L HA 0.497 4.836 4.340 -0.002 0.000 0.273 44 L C -0.490 176.365 176.870 -0.024 0.000 1.000 44 L CA -1.145 53.674 54.840 -0.035 0.000 0.819 44 L CB 1.846 43.877 42.059 -0.046 0.000 1.284 44 L HN 0.376 nan 8.230 nan 0.000 0.418 45 Q N 3.022 122.802 119.800 -0.033 0.000 2.347 45 Q HA 0.546 4.885 4.340 -0.002 0.000 0.262 45 Q C -1.559 174.454 176.000 0.021 0.000 0.980 45 Q CA -0.342 55.459 55.803 -0.005 0.000 0.867 45 Q CB 1.443 30.165 28.738 -0.026 0.000 1.242 45 Q HN 0.450 nan 8.270 nan 0.000 0.453 46 L N 2.881 124.162 121.223 0.097 0.000 2.289 46 L HA 0.642 4.981 4.340 -0.002 0.000 0.285 46 L C -0.219 176.757 176.870 0.177 0.000 1.049 46 L CA 0.122 55.064 54.840 0.170 0.000 0.804 46 L CB 1.666 43.904 42.059 0.297 0.000 1.195 46 L HN 0.813 nan 8.230 nan 0.000 0.428 47 S N 1.688 117.430 115.700 0.069 0.000 2.536 47 S HA 0.907 5.376 4.470 -0.002 0.000 0.287 47 S C -0.648 173.802 174.600 -0.249 0.000 1.101 47 S CA -0.731 57.438 58.200 -0.052 0.000 0.950 47 S CB 1.932 65.202 63.200 0.117 0.000 1.056 47 S HN 0.740 nan 8.310 nan 0.000 0.481 48 A N 1.696 124.197 122.820 -0.532 0.000 2.322 48 A HA 0.602 4.922 4.320 -0.002 0.000 0.327 48 A C 0.556 178.018 177.584 -0.203 0.000 1.394 48 A CA -0.557 51.174 52.037 -0.510 0.000 0.921 48 A CB 0.412 18.937 19.000 -0.792 0.000 1.153 48 A HN 0.914 nan 8.150 nan 0.000 0.523 49 E N 1.243 121.340 120.200 -0.172 0.000 2.482 49 E HA 0.116 4.465 4.350 -0.002 0.000 0.196 49 E C -0.023 176.554 176.600 -0.039 0.000 1.047 49 E CA 0.923 57.316 56.400 -0.011 0.000 0.869 49 E CB 0.138 29.901 29.700 0.105 0.000 0.836 49 E HN 0.510 nan 8.360 nan 0.000 0.520 50 S N -1.487 114.167 115.700 -0.076 0.000 2.543 50 S HA 0.264 4.733 4.470 -0.002 0.000 0.274 50 S C -1.394 173.221 174.600 0.024 0.000 1.149 50 S CA -0.821 57.372 58.200 -0.012 0.000 0.866 50 S CB 1.449 64.646 63.200 -0.006 0.000 1.111 50 S HN -0.112 nan 8.310 nan 0.000 0.457 51 V N 3.280 123.253 119.914 0.098 0.000 2.486 51 V HA 0.316 4.435 4.120 -0.002 0.000 0.290 51 V C 1.619 177.849 176.094 0.226 0.000 0.991 51 V CA 1.960 64.365 62.300 0.176 0.000 1.142 51 V CB -0.403 31.586 31.823 0.276 0.000 0.926 51 V HN 1.415 nan 8.190 nan 0.000 0.472 52 G N 4.184 113.050 108.800 0.111 0.000 2.284 52 G HA2 -0.206 3.754 3.960 -0.002 0.000 0.230 52 G HA3 -0.206 3.754 3.960 -0.002 0.000 0.230 52 G C 0.082 175.033 174.900 0.085 0.000 1.021 52 G CA 0.094 45.234 45.100 0.067 0.000 0.619 52 G HN 0.629 nan 8.290 nan 0.000 0.510 53 E N 0.552 120.775 120.200 0.038 0.000 2.174 53 E HA 0.551 4.900 4.350 -0.002 0.000 0.282 53 E C 0.252 176.758 176.600 -0.158 0.000 0.992 53 E CA -0.081 56.289 56.400 -0.050 0.000 0.803 53 E CB 2.296 31.930 29.700 -0.110 0.000 1.090 53 E HN 0.864 nan 8.360 nan 0.000 0.396 54 V N 0.512 120.351 119.914 -0.126 0.000 3.167 54 V HA 0.597 4.716 4.120 -0.002 0.000 0.310 54 V C -1.490 174.476 176.094 -0.212 0.000 1.207 54 V CA -0.857 61.330 62.300 -0.187 0.000 1.059 54 V CB 1.227 33.103 31.823 0.089 0.000 1.079 54 V HN 0.508 nan 8.190 nan 0.000 0.446 55 Y N 0.520 120.875 120.300 0.093 0.000 2.485 55 Y HA 0.793 5.342 4.550 -0.002 0.000 0.345 55 Y C -0.045 175.887 175.900 0.053 0.000 0.998 55 Y CA -1.206 56.973 58.100 0.133 0.000 1.059 55 Y CB 2.077 40.612 38.460 0.124 0.000 1.234 55 Y HN 0.562 nan 8.280 nan 0.000 0.461 56 I N 2.912 123.602 120.570 0.201 0.000 2.495 56 I HA 0.320 4.489 4.170 -0.002 0.000 0.277 56 I C -0.689 175.384 176.117 -0.072 0.000 1.045 56 I CA -0.621 60.669 61.300 -0.016 0.000 1.135 56 I CB 1.214 39.093 38.000 -0.201 0.000 1.241 56 I HN 0.432 nan 8.210 nan 0.000 0.469 57 K N 4.043 124.355 120.400 -0.148 0.000 2.156 57 K HA 0.502 4.821 4.320 -0.002 0.000 0.254 57 K C -0.236 176.272 176.600 -0.153 0.000 0.950 57 K CA -0.431 55.698 56.287 -0.262 0.000 0.849 57 K CB 1.850 34.059 32.500 -0.485 0.000 1.100 57 K HN 0.424 nan 8.250 nan 0.000 0.434 58 S N 1.428 117.055 115.700 -0.122 0.000 2.523 58 S HA 0.029 4.498 4.470 -0.002 0.000 0.275 58 S C 1.073 175.634 174.600 -0.066 0.000 1.281 58 S CA -0.249 57.919 58.200 -0.054 0.000 1.050 58 S CB 0.644 63.851 63.200 0.011 0.000 0.937 58 S HN 0.758 nan 8.310 nan 0.000 0.492 59 T N 1.783 116.304 114.554 -0.056 0.000 3.035 59 T HA 0.017 4.366 4.350 -0.002 0.000 0.268 59 T C 1.269 175.938 174.700 -0.052 0.000 1.109 59 T CA 0.941 63.007 62.100 -0.057 0.000 1.119 59 T CB -0.104 68.733 68.868 -0.052 0.000 0.900 59 T HN 0.619 nan 8.240 nan 0.000 0.503 60 E N 1.882 122.052 120.200 -0.050 0.000 2.035 60 E HA -0.010 4.339 4.350 -0.002 0.000 0.191 60 E C 2.504 179.099 176.600 -0.008 0.000 0.966 60 E CA 1.702 58.067 56.400 -0.059 0.000 0.823 60 E CB -0.446 29.166 29.700 -0.147 0.000 0.791 60 E HN 0.598 nan 8.360 nan 0.000 0.459 61 T N -3.226 111.353 114.554 0.041 0.000 2.896 61 T HA 0.172 4.521 4.350 -0.002 0.000 0.263 61 T C 1.637 176.357 174.700 0.032 0.000 1.050 61 T CA 1.041 63.181 62.100 0.067 0.000 1.140 61 T CB -0.132 68.806 68.868 0.116 0.000 0.877 61 T HN 0.447 nan 8.240 nan 0.000 0.457 62 G N 1.103 109.900 108.800 -0.006 0.000 2.157 62 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.239 62 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.239 62 G C -0.159 174.713 174.900 -0.047 0.000 0.982 62 G CA -0.007 45.062 45.100 -0.051 0.000 0.650 62 G HN 0.735 nan 8.290 nan 0.000 0.527 63 Q N -0.470 119.336 119.800 0.010 0.000 2.352 63 Q HA 0.475 4.814 4.340 -0.002 0.000 0.260 63 Q C -0.613 175.401 176.000 0.023 0.000 0.976 63 Q CA -0.121 55.736 55.803 0.089 0.000 0.881 63 Q CB 0.655 29.445 28.738 0.088 0.000 1.235 63 Q HN 0.383 nan 8.270 nan 0.000 0.419 64 Y N 1.393 121.684 120.300 -0.014 0.000 2.383 64 Y HA 0.183 4.733 4.550 -0.001 0.000 0.344 64 Y C 0.084 175.963 175.900 -0.035 0.000 0.986 64 Y CA -0.913 57.181 58.100 -0.009 0.000 1.175 64 Y CB 0.413 38.866 38.460 -0.013 0.000 1.152 64 Y HN 0.532 nan 8.280 nan 0.000 0.511 65 L N 3.632 124.916 121.223 0.101 0.000 2.559 65 L HA 0.369 4.708 4.340 -0.002 0.000 0.282 65 L C -0.024 176.950 176.870 0.174 0.000 1.232 65 L CA 0.561 55.427 54.840 0.042 0.000 0.885 65 L CB -0.162 41.858 42.059 -0.066 0.000 1.131 65 L HN 0.746 nan 8.230 nan 0.000 0.498 66 A N 6.267 129.035 122.820 -0.086 0.000 2.594 66 A HA 0.744 5.063 4.320 -0.002 0.000 0.291 66 A C -1.142 176.458 177.584 0.027 0.000 1.105 66 A CA -0.692 51.254 52.037 -0.151 0.000 0.694 66 A CB 1.417 19.979 19.000 -0.731 0.000 1.291 66 A HN 0.777 nan 8.150 nan 0.000 0.410 67 M N 2.275 122.005 119.600 0.216 0.000 2.197 67 M HA 0.418 4.897 4.480 -0.002 0.000 0.301 67 M C -1.240 175.321 176.300 0.435 0.000 0.987 67 M CA -0.583 54.935 55.300 0.363 0.000 0.921 67 M CB 1.169 34.035 32.600 0.443 0.000 1.569 67 M HN 0.924 nan 8.290 nan 0.000 0.431 68 D N 2.033 122.700 120.400 0.445 0.000 2.447 68 D HA 0.202 4.841 4.640 -0.002 0.000 0.265 68 D C 1.046 177.537 176.300 0.317 0.000 1.250 68 D CA -0.103 54.116 54.000 0.365 0.000 1.046 68 D CB 0.219 41.132 40.800 0.188 0.000 1.095 68 D HN 0.666 nan 8.370 nan 0.000 0.555 69 T N -4.124 110.588 114.554 0.263 0.000 3.098 69 T HA -0.081 4.268 4.350 -0.002 0.000 0.266 69 T C 0.634 175.446 174.700 0.186 0.000 1.145 69 T CA 0.597 62.845 62.100 0.247 0.000 1.092 69 T CB -0.238 68.759 68.868 0.215 0.000 0.908 69 T HN 0.297 nan 8.240 nan 0.000 0.526 70 D N 0.811 121.246 120.400 0.057 0.000 2.360 70 D HA 0.235 4.874 4.640 -0.002 0.000 0.210 70 D C 1.657 177.740 176.300 -0.361 0.000 1.047 70 D CA 0.793 54.752 54.000 -0.068 0.000 0.854 70 D CB 0.366 41.137 40.800 -0.048 0.000 0.936 70 D HN 0.602 nan 8.370 nan 0.000 0.514 71 G N 0.893 109.390 108.800 -0.504 0.000 2.159 71 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.227 71 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.227 71 G C 0.174 174.881 174.900 -0.322 0.000 0.986 71 G CA -0.146 44.464 45.100 -0.817 0.000 0.651 71 G HN 0.267 nan 8.290 nan 0.000 0.523 72 L N 0.380 121.535 121.223 -0.114 0.000 2.334 72 L HA 0.727 5.066 4.340 -0.002 0.000 0.272 72 L C 0.858 177.809 176.870 0.136 0.000 1.020 72 L CA -1.224 53.611 54.840 -0.008 0.000 0.812 72 L CB 1.533 43.589 42.059 -0.005 0.000 1.264 72 L HN 0.010 nan 8.230 nan 0.000 0.439 73 L N 1.663 122.962 121.223 0.126 0.000 2.399 73 L HA 0.528 4.867 4.340 -0.002 0.000 0.265 73 L C -0.810 176.207 176.870 0.246 0.000 1.089 73 L CA -0.594 54.343 54.840 0.162 0.000 0.802 73 L CB 1.079 43.169 42.059 0.052 0.000 1.180 73 L HN 0.520 nan 8.230 nan 0.000 0.454 74 Y N -1.129 119.220 120.300 0.081 0.000 2.713 74 Y HA 0.668 5.217 4.550 -0.002 0.000 0.335 74 Y C -0.384 175.565 175.900 0.082 0.000 1.222 74 Y CA -1.547 56.590 58.100 0.061 0.000 1.061 74 Y CB 1.200 39.693 38.460 0.055 0.000 1.314 74 Y HN 0.447 nan 8.280 nan 0.000 0.453 75 G N 1.483 110.372 108.800 0.147 0.000 2.607 75 G HA2 0.420 4.379 3.960 -0.002 0.000 0.332 75 G HA3 0.420 4.379 3.960 -0.002 0.000 0.332 75 G C -0.675 174.324 174.900 0.164 0.000 1.046 75 G CA -0.292 44.848 45.100 0.068 0.000 1.099 75 G HN 0.743 nan 8.290 nan 0.000 0.451 76 S N 1.596 117.324 115.700 0.047 0.000 2.585 76 S HA 0.142 4.611 4.470 -0.002 0.000 0.273 76 S C 1.405 176.120 174.600 0.192 0.000 1.339 76 S CA -0.469 57.852 58.200 0.201 0.000 1.028 76 S CB 0.984 64.244 63.200 0.100 0.000 0.906 76 S HN 0.599 nan 8.310 nan 0.000 0.528 77 Q N 2.110 122.007 119.800 0.162 0.000 1.990 77 Q HA 0.067 4.406 4.340 -0.002 0.000 0.195 77 Q C 0.938 176.988 176.000 0.083 0.000 0.977 77 Q CA 1.024 56.903 55.803 0.127 0.000 0.828 77 Q CB -1.363 27.427 28.738 0.087 0.000 0.896 77 Q HN 0.864 nan 8.270 nan 0.000 0.447 78 T N 1.129 115.681 114.554 -0.003 0.000 2.918 78 T HA 0.372 4.721 4.350 -0.002 0.000 0.283 78 T C -2.508 172.014 174.700 -0.297 0.000 1.001 78 T CA -2.021 60.004 62.100 -0.124 0.000 1.041 78 T CB 1.413 70.235 68.868 -0.077 0.000 1.028 78 T HN 0.004 nan 8.240 nan 0.000 0.511 79 P HA 0.192 nan 4.420 nan 0.000 0.271 79 P C -0.849 176.283 177.300 -0.280 0.000 1.380 79 P CA -0.357 62.355 63.100 -0.645 0.000 0.992 79 P CB -0.087 31.134 31.700 -0.798 0.000 1.230 80 N N 1.666 120.264 118.700 -0.169 0.000 2.643 80 N HA 0.143 4.882 4.740 -0.002 0.000 0.305 80 N C 0.356 175.835 175.510 -0.052 0.000 1.283 80 N CA -0.858 52.150 53.050 -0.071 0.000 0.946 80 N CB 0.129 38.615 38.487 -0.002 0.000 1.149 80 N HN 0.152 nan 8.380 nan 0.000 0.600 81 E N -0.999 119.181 120.200 -0.034 0.000 2.365 81 E HA 0.025 4.375 4.350 -0.002 0.000 0.188 81 E C -0.418 176.136 176.600 -0.076 0.000 1.102 81 E CA 0.284 56.654 56.400 -0.050 0.000 0.927 81 E CB -0.288 29.381 29.700 -0.052 0.000 1.073 81 E HN 0.579 nan 8.360 nan 0.000 0.467 82 E N -0.037 120.126 120.200 -0.062 0.000 2.876 82 E HA 0.160 4.509 4.350 -0.002 0.000 0.208 82 E C 0.882 177.357 176.600 -0.209 0.000 0.981 82 E CA 0.005 56.348 56.400 -0.095 0.000 1.174 82 E CB 0.585 30.327 29.700 0.071 0.000 1.047 82 E HN 0.233 nan 8.360 nan 0.000 0.477 83 I N 0.352 120.821 120.570 -0.167 0.000 3.939 83 I HA 0.076 4.245 4.170 -0.002 0.000 0.313 83 I C 0.660 176.665 176.117 -0.186 0.000 1.274 83 I CA 0.107 61.366 61.300 -0.068 0.000 1.301 83 I CB 0.696 38.799 38.000 0.172 0.000 1.105 83 I HN 0.031 nan 8.210 nan 0.000 0.427 84 L N 2.104 123.168 121.223 -0.266 0.000 2.418 84 L HA 0.183 4.522 4.340 -0.002 0.000 0.274 84 L C -0.947 175.628 176.870 -0.492 0.000 1.135 84 L CA 0.236 54.895 54.840 -0.303 0.000 0.870 84 L CB 0.265 42.190 42.059 -0.224 0.000 1.154 84 L HN -0.024 nan 8.230 nan 0.000 0.462 85 F N 3.444 123.377 119.950 -0.029 0.000 2.538 85 F HA 0.477 5.004 4.527 -0.001 0.000 0.325 85 F C -0.048 175.799 175.800 0.079 0.000 1.066 85 F CA -0.717 57.317 58.000 0.056 0.000 0.946 85 F CB 1.591 40.655 39.000 0.107 0.000 1.199 85 F HN 0.132 nan 8.300 nan 0.000 0.473 86 L N 2.190 123.584 121.223 0.284 0.000 2.259 86 L HA 0.341 4.680 4.340 -0.002 0.000 0.288 86 L C -0.048 176.903 176.870 0.136 0.000 1.051 86 L CA -0.349 54.591 54.840 0.167 0.000 0.824 86 L CB 0.960 43.080 42.059 0.101 0.000 1.206 86 L HN 0.641 nan 8.230 nan 0.000 0.429 87 E N 5.228 125.483 120.200 0.090 0.000 2.052 87 E HA 0.234 4.583 4.350 -0.002 0.000 0.283 87 E C -0.724 175.787 176.600 -0.148 0.000 1.071 87 E CA -0.608 55.703 56.400 -0.149 0.000 0.851 87 E CB 0.543 30.271 29.700 0.047 0.000 1.066 87 E HN 0.440 nan 8.360 nan 0.000 0.396 88 R N 3.124 123.525 120.500 -0.166 0.000 2.854 88 R HA 0.399 4.738 4.340 -0.002 0.000 0.271 88 R C -0.674 175.594 176.300 -0.054 0.000 0.996 88 R CA -1.197 54.858 56.100 -0.075 0.000 0.961 88 R CB 1.166 31.495 30.300 0.049 0.000 1.182 88 R HN 0.486 nan 8.270 nan 0.000 0.479 89 L N 1.445 122.652 121.223 -0.028 0.000 2.305 89 L HA 0.298 4.637 4.340 -0.002 0.000 0.281 89 L C -0.314 176.606 176.870 0.084 0.000 1.085 89 L CA 0.131 54.974 54.840 0.005 0.000 0.813 89 L CB 0.772 42.818 42.059 -0.021 0.000 1.157 89 L HN 0.560 nan 8.230 nan 0.000 0.436 90 E N 3.400 123.684 120.200 0.141 0.000 2.248 90 E HA 0.345 4.694 4.350 -0.002 0.000 0.267 90 E C -0.568 176.170 176.600 0.230 0.000 0.877 90 E CA -0.256 56.259 56.400 0.191 0.000 0.759 90 E CB 1.107 30.939 29.700 0.220 0.000 1.182 90 E HN 0.608 nan 8.360 nan 0.000 0.418 91 E N 3.056 123.361 120.200 0.176 0.000 2.637 91 E HA -0.323 4.026 4.350 -0.002 0.000 0.265 91 E C -0.595 176.092 176.600 0.144 0.000 1.073 91 E CA 0.771 57.276 56.400 0.176 0.000 0.778 91 E CB -1.564 28.305 29.700 0.283 0.000 1.362 91 E HN 0.850 nan 8.360 nan 0.000 0.413 92 N N -2.407 116.353 118.700 0.100 0.000 2.713 92 N HA -0.295 4.444 4.740 -0.002 0.000 0.251 92 N C 0.359 175.913 175.510 0.075 0.000 1.117 92 N CA 1.796 54.885 53.050 0.064 0.000 0.770 92 N CB -0.838 37.678 38.487 0.048 0.000 1.137 92 N HN 0.678 nan 8.380 nan 0.000 0.566 93 H N -2.385 116.654 119.070 -0.053 0.000 1.785 93 H HA 0.274 4.829 4.556 -0.001 0.000 0.156 93 H C -0.154 175.078 175.328 -0.161 0.000 1.015 93 H CA 0.023 55.958 56.048 -0.189 0.000 1.056 93 H CB 0.245 29.744 29.762 -0.437 0.000 0.903 93 H HN 0.135 nan 8.280 nan 0.000 0.313 94 Y N 1.189 121.540 120.300 0.085 0.000 2.296 94 Y HA 0.221 4.770 4.550 -0.002 0.000 0.343 94 Y C 0.154 176.057 175.900 0.006 0.000 1.292 94 Y CA -0.180 57.955 58.100 0.057 0.000 1.490 94 Y CB 0.290 38.833 38.460 0.140 0.000 1.359 94 Y HN 0.279 nan 8.280 nan 0.000 0.599 95 N N -0.196 118.641 118.700 0.227 0.000 2.399 95 N HA 0.446 5.185 4.740 -0.002 0.000 0.295 95 N C -1.144 174.399 175.510 0.056 0.000 1.048 95 N CA -0.702 52.373 53.050 0.042 0.000 0.886 95 N CB 1.576 40.080 38.487 0.029 0.000 1.185 95 N HN 0.592 nan 8.380 nan 0.000 0.487 96 T N -1.362 113.106 114.554 -0.144 0.000 2.876 96 T HA 0.581 4.930 4.350 -0.002 0.000 0.289 96 T C -1.225 173.278 174.700 -0.328 0.000 1.014 96 T CA -0.643 61.459 62.100 0.004 0.000 0.986 96 T CB 0.720 69.731 68.868 0.238 0.000 1.021 96 T HN 0.240 nan 8.240 nan 0.000 0.458 97 Y N 1.258 121.665 120.300 0.179 0.000 2.350 97 Y HA 0.635 5.184 4.550 -0.002 0.000 0.338 97 Y C 0.018 176.016 175.900 0.162 0.000 0.961 97 Y CA -1.328 56.831 58.100 0.098 0.000 1.100 97 Y CB 1.511 39.884 38.460 -0.145 0.000 1.179 97 Y HN 0.581 nan 8.280 nan 0.000 0.454 98 I N 2.091 122.798 120.570 0.230 0.000 2.404 98 I HA 0.239 4.408 4.170 -0.002 0.000 0.293 98 I C 0.160 176.416 176.117 0.232 0.000 0.992 98 I CA -0.918 60.404 61.300 0.035 0.000 1.149 98 I CB 1.936 39.803 38.000 -0.222 0.000 1.315 98 I HN 0.524 nan 8.210 nan 0.000 0.446 99 S N 4.893 120.750 115.700 0.263 0.000 2.544 99 S HA -0.020 4.450 4.470 -0.002 0.000 0.290 99 S C 1.084 175.678 174.600 -0.010 0.000 1.276 99 S CA 0.059 58.366 58.200 0.179 0.000 1.075 99 S CB 0.484 63.896 63.200 0.352 0.000 0.849 99 S HN 0.749 nan 8.310 nan 0.000 0.494 100 K N 4.406 124.718 120.400 -0.145 0.000 2.031 100 K HA -0.017 4.302 4.320 -0.002 0.000 0.205 100 K C 2.160 178.647 176.600 -0.187 0.000 1.049 100 K CA 1.160 57.363 56.287 -0.139 0.000 0.939 100 K CB -0.242 32.161 32.500 -0.160 0.000 0.717 100 K HN 0.675 nan 8.250 nan 0.000 0.438 101 K N -0.286 119.947 120.400 -0.278 0.000 2.074 101 K HA -0.170 4.149 4.320 -0.002 0.000 0.209 101 K C 0.951 177.213 176.600 -0.563 0.000 1.048 101 K CA 1.477 57.506 56.287 -0.431 0.000 0.926 101 K CB -0.016 32.147 32.500 -0.563 0.000 0.713 101 K HN 0.402 nan 8.250 nan 0.000 0.444 102 H N -0.991 117.993 119.070 -0.144 0.000 2.487 102 H HA 0.219 4.774 4.556 -0.002 0.000 0.290 102 H C 1.366 176.527 175.328 -0.279 0.000 1.081 102 H CA 0.406 56.268 56.048 -0.309 0.000 1.116 102 H CB 0.540 30.040 29.762 -0.437 0.000 1.560 102 H HN 0.254 nan 8.280 nan 0.000 0.548 103 A N 1.983 124.727 122.820 -0.127 0.000 1.896 103 A HA -0.263 4.056 4.320 -0.002 0.000 0.220 103 A C 2.278 179.789 177.584 -0.123 0.000 1.206 103 A CA 2.003 53.973 52.037 -0.111 0.000 0.647 103 A CB -0.202 18.748 19.000 -0.082 0.000 0.828 103 A HN 0.474 nan 8.150 nan 0.000 0.455 104 E N 0.368 120.492 120.200 -0.126 0.000 2.331 104 E HA -0.210 4.139 4.350 -0.002 0.000 0.199 104 E C 1.236 177.758 176.600 -0.131 0.000 1.008 104 E CA 1.492 57.829 56.400 -0.104 0.000 0.843 104 E CB -0.382 29.259 29.700 -0.097 0.000 0.761 104 E HN 0.721 nan 8.360 nan 0.000 0.507 105 K N 0.227 120.480 120.400 -0.245 0.000 2.374 105 K HA 0.065 4.384 4.320 -0.002 0.000 0.196 105 K C -0.269 176.253 176.600 -0.130 0.000 1.023 105 K CA -0.039 56.057 56.287 -0.319 0.000 1.103 105 K CB 0.133 32.107 32.500 -0.878 0.000 0.848 105 K HN -0.033 nan 8.250 nan 0.000 0.528 106 N N 0.391 119.032 118.700 -0.097 0.000 2.738 106 N HA -0.156 4.583 4.740 -0.002 0.000 0.249 106 N C -1.729 173.827 175.510 0.076 0.000 1.047 106 N CA 0.571 53.565 53.050 -0.093 0.000 0.707 106 N CB -0.881 37.662 38.487 0.093 0.000 0.937 106 N HN 0.239 nan 8.380 nan 0.000 0.545 107 W N 0.954 122.149 121.300 -0.177 0.000 2.317 107 W HA 0.436 5.095 4.660 -0.001 0.000 0.327 107 W C 0.431 176.893 176.519 -0.096 0.000 1.036 107 W CA -0.787 56.534 57.345 -0.040 0.000 1.419 107 W CB -0.659 28.819 29.460 0.030 0.000 1.253 107 W HN 0.008 nan 8.180 nan 0.000 0.392 108 F N 1.121 121.183 119.950 0.187 0.000 2.291 108 F HA 0.475 5.002 4.527 -0.001 0.000 0.305 108 F C 0.568 176.444 175.800 0.127 0.000 1.171 108 F CA -0.940 57.138 58.000 0.130 0.000 1.090 108 F CB 0.129 39.152 39.000 0.038 0.000 1.436 108 F HN -0.321 nan 8.300 nan 0.000 0.509 109 V N 0.471 120.596 119.914 0.352 0.000 2.398 109 V HA 0.768 4.887 4.120 -0.002 0.000 0.286 109 V C 0.156 176.438 176.094 0.313 0.000 1.026 109 V CA -0.330 62.072 62.300 0.169 0.000 0.868 109 V CB 0.794 32.560 31.823 -0.095 0.000 0.982 109 V HN 0.862 nan 8.190 nan 0.000 0.443 110 G N 4.084 113.020 108.800 0.225 0.000 2.690 110 G HA2 0.769 4.728 3.960 -0.002 0.000 0.291 110 G HA3 0.769 4.728 3.960 -0.002 0.000 0.291 110 G C -1.900 173.058 174.900 0.096 0.000 1.403 110 G CA -0.647 44.571 45.100 0.198 0.000 0.864 110 G HN 0.563 nan 8.290 nan 0.000 0.480 111 L N 0.550 121.755 121.223 -0.031 0.000 2.436 111 L HA 0.441 4.780 4.340 -0.002 0.000 0.268 111 L C -0.070 176.690 176.870 -0.183 0.000 0.974 111 L CA -0.897 53.875 54.840 -0.114 0.000 0.826 111 L CB 2.566 44.541 42.059 -0.140 0.000 1.291 111 L HN 0.468 nan 8.230 nan 0.000 0.406 112 K N 1.481 121.774 120.400 -0.177 0.000 2.149 112 K HA 0.189 4.508 4.320 -0.002 0.000 0.245 112 K C 0.713 177.205 176.600 -0.180 0.000 1.024 112 K CA -0.345 55.845 56.287 -0.161 0.000 0.899 112 K CB 0.755 33.175 32.500 -0.132 0.000 1.038 112 K HN 0.362 nan 8.250 nan 0.000 0.496 113 K N 0.843 121.174 120.400 -0.116 0.000 2.209 113 K HA -0.195 4.124 4.320 -0.002 0.000 0.204 113 K C 1.273 177.870 176.600 -0.005 0.000 1.048 113 K CA 1.832 58.091 56.287 -0.047 0.000 0.940 113 K CB -0.286 32.193 32.500 -0.034 0.000 0.729 113 K HN 0.629 nan 8.250 nan 0.000 0.451 114 N N -0.645 118.002 118.700 -0.087 0.000 2.521 114 N HA -0.034 4.705 4.740 -0.002 0.000 0.188 114 N C 0.941 176.317 175.510 -0.224 0.000 1.146 114 N CA 0.404 53.414 53.050 -0.068 0.000 0.893 114 N CB 0.406 38.858 38.487 -0.058 0.000 0.975 114 N HN 0.133 nan 8.380 nan 0.000 0.451 115 G N -0.377 108.051 108.800 -0.621 0.000 2.176 115 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.253 115 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.253 115 G C -0.124 174.536 174.900 -0.400 0.000 0.979 115 G CA 0.186 44.681 45.100 -1.008 0.000 0.641 115 G HN 0.406 nan 8.290 nan 0.000 0.530 116 S N -0.270 115.281 115.700 -0.249 0.000 2.585 116 S HA 0.567 5.036 4.470 -0.002 0.000 0.277 116 S C 0.734 175.261 174.600 -0.122 0.000 1.241 116 S CA -0.471 57.644 58.200 -0.142 0.000 1.041 116 S CB 2.195 65.335 63.200 -0.101 0.000 0.987 116 S HN 0.653 nan 8.310 nan 0.000 0.512 117 V N 3.503 123.369 119.914 -0.080 0.000 2.540 117 V HA 0.037 4.156 4.120 -0.002 0.000 0.297 117 V C 0.639 176.692 176.094 -0.068 0.000 1.024 117 V CA 0.428 62.694 62.300 -0.056 0.000 1.105 117 V CB 0.199 32.004 31.823 -0.030 0.000 0.938 117 V HN 0.691 nan 8.190 nan 0.000 0.482 118 K N 6.048 126.409 120.400 -0.066 0.000 2.201 118 K HA 0.394 4.713 4.320 -0.002 0.000 0.278 118 K C 0.144 176.686 176.600 -0.097 0.000 1.027 118 K CA -0.689 55.547 56.287 -0.085 0.000 0.909 118 K CB 0.680 33.126 32.500 -0.090 0.000 1.062 118 K HN 0.632 nan 8.250 nan 0.000 0.465 119 R N 2.095 122.511 120.500 -0.140 0.000 2.643 119 R HA 0.034 4.373 4.340 -0.002 0.000 0.270 119 R C 1.405 177.511 176.300 -0.323 0.000 1.061 119 R CA 0.144 56.103 56.100 -0.234 0.000 1.107 119 R CB 0.376 30.524 30.300 -0.252 0.000 0.999 119 R HN 0.952 nan 8.270 nan 0.000 0.460 120 G N 3.160 111.620 108.800 -0.567 0.000 2.476 120 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.218 120 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.218 120 G C -0.957 173.503 174.900 -0.733 0.000 1.164 120 G CA 0.622 45.260 45.100 -0.771 0.000 0.768 120 G HN 0.489 nan 8.290 nan 0.000 0.560 121 P HA -0.091 nan 4.420 nan 0.000 0.218 121 P C 1.874 179.165 177.300 -0.017 0.000 1.148 121 P CA 1.000 64.006 63.100 -0.157 0.000 0.822 121 P CB 0.071 31.701 31.700 -0.117 0.000 0.784 122 R N -0.879 119.563 120.500 -0.097 0.000 2.127 122 R HA 0.054 4.393 4.340 -0.002 0.000 0.217 122 R C 1.204 177.468 176.300 -0.059 0.000 1.074 122 R CA 0.929 57.001 56.100 -0.046 0.000 0.991 122 R CB -2.005 28.242 30.300 -0.087 0.000 0.895 122 R HN 0.293 nan 8.270 nan 0.000 0.450 123 T N 1.012 115.533 114.554 -0.056 0.000 2.913 123 T HA 0.294 4.643 4.350 -0.002 0.000 0.297 123 T C 0.214 174.980 174.700 0.110 0.000 1.029 123 T CA -0.529 61.533 62.100 -0.063 0.000 1.104 123 T CB 0.787 69.701 68.868 0.076 0.000 0.964 123 T HN 0.522 nan 8.240 nan 0.000 0.532 124 H N -0.237 118.853 119.070 0.035 0.000 3.003 124 H HA 0.265 4.820 4.556 -0.002 0.000 0.327 124 H C -1.369 173.812 175.328 -0.245 0.000 1.353 124 H CA -1.158 54.930 56.048 0.067 0.000 1.142 124 H CB 0.136 29.974 29.762 0.127 0.000 1.864 124 H HN 0.501 nan 8.280 nan 0.000 0.529 125 Y N 0.476 120.864 120.300 0.146 0.000 2.861 125 Y HA 0.153 4.702 4.550 -0.002 0.000 0.344 125 Y C 1.934 177.876 175.900 0.069 0.000 1.272 125 Y CA 2.802 60.872 58.100 -0.050 0.000 1.502 125 Y CB 0.049 38.591 38.460 0.137 0.000 1.333 125 Y HN 1.072 nan 8.280 nan 0.000 0.634 126 G N 0.859 109.760 108.800 0.168 0.000 2.225 126 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.254 126 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.254 126 G C 0.114 175.020 174.900 0.011 0.000 0.988 126 G CA 0.154 45.317 45.100 0.105 0.000 0.625 126 G HN 0.575 nan 8.290 nan 0.000 0.527 127 Q N -0.158 119.581 119.800 -0.102 0.000 2.260 127 Q HA 0.540 4.879 4.340 -0.002 0.000 0.238 127 Q C 0.954 176.813 176.000 -0.236 0.000 0.948 127 Q CA -0.675 55.010 55.803 -0.196 0.000 0.895 127 Q CB 0.993 29.527 28.738 -0.339 0.000 1.218 127 Q HN 0.008 nan 8.270 nan 0.000 0.470 128 K N 0.791 121.053 120.400 -0.229 0.000 2.305 128 K HA 0.016 4.335 4.320 -0.002 0.000 0.199 128 K C 1.615 178.016 176.600 -0.333 0.000 1.047 128 K CA 0.717 56.833 56.287 -0.285 0.000 0.976 128 K CB -0.037 32.327 32.500 -0.226 0.000 0.765 128 K HN 0.714 nan 8.250 nan 0.000 0.474 129 A N 1.705 124.355 122.820 -0.283 0.000 2.070 129 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 129 A C 1.926 179.353 177.584 -0.263 0.000 1.159 129 A CA 1.136 53.008 52.037 -0.274 0.000 0.656 129 A CB -0.589 18.289 19.000 -0.204 0.000 0.800 129 A HN 0.444 nan 8.150 nan 0.000 0.453 130 I N -3.250 117.182 120.570 -0.230 0.000 3.860 130 I HA 0.273 4.442 4.170 -0.002 0.000 0.319 130 I C -0.239 175.888 176.117 0.017 0.000 1.279 130 I CA -0.139 61.146 61.300 -0.025 0.000 1.220 130 I CB -0.149 37.741 38.000 -0.184 0.000 1.027 130 I HN -0.008 nan 8.210 nan 0.000 0.428 131 L N 2.528 123.565 121.223 -0.311 0.000 2.325 131 L HA 0.374 4.714 4.340 -0.002 0.000 0.284 131 L C -0.800 175.837 176.870 -0.390 0.000 1.089 131 L CA 0.036 54.663 54.840 -0.355 0.000 0.836 131 L CB -0.091 41.423 42.059 -0.908 0.000 1.184 131 L HN 0.038 nan 8.230 nan 0.000 0.444 132 F N 3.526 123.531 119.950 0.092 0.000 2.594 132 F HA 0.661 5.187 4.527 -0.001 0.000 0.335 132 F C -0.227 175.751 175.800 0.298 0.000 1.058 132 F CA -0.880 57.223 58.000 0.172 0.000 0.981 132 F CB 1.686 40.821 39.000 0.224 0.000 1.289 132 F HN 0.117 nan 8.300 nan 0.000 0.490 133 L N 3.236 124.763 121.223 0.507 0.000 2.482 133 L HA 0.433 4.772 4.340 -0.002 0.000 0.269 133 L C -2.551 174.533 176.870 0.358 0.000 0.967 133 L CA -2.165 52.916 54.840 0.401 0.000 0.851 133 L CB 2.167 44.496 42.059 0.450 0.000 1.242 133 L HN 0.199 nan 8.230 nan 0.000 0.404 134 P HA 0.182 nan 4.420 nan 0.000 0.273 134 P C -0.791 176.588 177.300 0.132 0.000 1.428 134 P CA -0.091 63.120 63.100 0.185 0.000 0.995 134 P CB 0.142 31.916 31.700 0.124 0.000 1.286 135 L N 6.120 127.438 121.223 0.158 0.000 2.292 135 L HA 0.382 4.721 4.340 -0.002 0.000 0.284 135 L C -2.013 174.883 176.870 0.043 0.000 1.065 135 L CA -2.638 52.260 54.840 0.097 0.000 0.806 135 L CB 0.797 42.930 42.059 0.124 0.000 1.175 135 L HN 0.056 nan 8.230 nan 0.000 0.431 136 P HA -0.032 nan 4.420 nan 0.000 0.264 136 P C -0.123 177.162 177.300 -0.025 0.000 1.183 136 P CA -0.246 62.851 63.100 -0.005 0.000 0.763 136 P CB 0.419 32.113 31.700 -0.010 0.000 0.807 137 V N 0.000 119.896 119.914 -0.030 0.000 2.409 137 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 137 V CA 0.000 62.269 62.300 -0.051 0.000 1.235 137 V CB 0.000 31.797 31.823 -0.042 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556