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 1kd1_1_U DATA FIRST_RESID 1 DATA SEQUENCE SKQPDKQRKS QRRAPLHERH KQVRATLSAD LREEYGQRNV RVNAGDTVEV DATA SEQUENCE LRGDFAGEEG EVINVDLDKA VIHVEDVTLE KTDGEEVPRP LDTSNVRVTD DATA SEQUENCE LDLEDEKREA RLESEDDSA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.599 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 1.550 121.950 120.400 -0.001 0.000 2.361 2 K HA 0.187 4.507 4.320 0.000 0.000 0.194 2 K C 0.015 176.615 176.600 -0.001 0.000 1.032 2 K CA -0.251 56.035 56.287 -0.001 0.000 1.048 2 K CB 0.126 32.626 32.500 -0.000 0.000 0.842 2 K HN 0.648 nan 8.250 nan 0.000 0.526 3 Q N 2.057 121.857 119.800 -0.001 0.000 2.296 3 Q HA 0.101 4.441 4.340 0.000 0.000 0.263 3 Q C -2.072 173.927 176.000 -0.001 0.000 1.026 3 Q CA -1.891 53.911 55.803 -0.001 0.000 0.912 3 Q CB 1.051 29.788 28.738 -0.001 0.000 1.198 3 Q HN -0.026 nan 8.270 nan 0.000 0.407 4 P HA -0.243 nan 4.420 nan 0.000 0.216 4 P C 0.349 177.648 177.300 -0.002 0.000 1.154 4 P CA 1.340 64.439 63.100 -0.002 0.000 0.865 4 P CB 0.321 32.020 31.700 -0.001 0.000 0.789 5 D N -0.817 119.582 120.400 -0.002 0.000 2.104 5 D HA -0.152 4.488 4.640 0.000 0.000 0.194 5 D C 1.857 178.155 176.300 -0.003 0.000 0.994 5 D CA 1.219 55.217 54.000 -0.002 0.000 0.830 5 D CB -0.431 40.368 40.800 -0.002 0.000 0.959 5 D HN 0.198 nan 8.370 nan 0.000 0.452 6 K N 0.111 120.509 120.400 -0.003 0.000 2.097 6 K HA -0.099 4.221 4.320 0.000 0.000 0.205 6 K C 2.165 178.762 176.600 -0.005 0.000 1.050 6 K CA 0.673 56.958 56.287 -0.003 0.000 0.938 6 K CB 0.016 32.514 32.500 -0.002 0.000 0.718 6 K HN 0.147 nan 8.250 nan 0.000 0.442 7 Q N 0.853 120.650 119.800 -0.004 0.000 2.002 7 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 7 Q C 2.123 178.119 176.000 -0.007 0.000 0.988 7 Q CA 1.621 57.421 55.803 -0.006 0.000 0.843 7 Q CB -0.243 28.492 28.738 -0.005 0.000 0.908 7 Q HN 0.330 nan 8.270 nan 0.000 0.420 8 R N 0.633 121.130 120.500 -0.006 0.000 2.105 8 R HA -0.140 4.200 4.340 0.000 0.000 0.239 8 R C 2.370 178.665 176.300 -0.008 0.000 1.135 8 R CA 1.409 57.504 56.100 -0.007 0.000 0.967 8 R CB -0.285 30.012 30.300 -0.005 0.000 0.861 8 R HN 0.200 nan 8.270 nan 0.000 0.442 9 K N 1.287 121.683 120.400 -0.007 0.000 2.009 9 K HA -0.162 4.158 4.320 0.000 0.000 0.210 9 K C 2.224 178.818 176.600 -0.010 0.000 1.049 9 K CA 2.108 58.391 56.287 -0.007 0.000 0.929 9 K CB -0.121 32.376 32.500 -0.005 0.000 0.714 9 K HN 0.185 nan 8.250 nan 0.000 0.440 10 S N 0.226 115.920 115.700 -0.011 0.000 2.419 10 S HA -0.205 4.265 4.470 0.000 0.000 0.235 10 S C 1.961 176.549 174.600 -0.021 0.000 1.019 10 S CA 1.198 59.389 58.200 -0.014 0.000 0.982 10 S CB -0.314 62.878 63.200 -0.013 0.000 0.789 10 S HN 0.447 nan 8.310 nan 0.000 0.490 11 Q N 0.592 120.380 119.800 -0.019 0.000 2.096 11 Q HA 0.138 4.478 4.340 0.000 0.000 0.197 11 Q C 2.497 178.482 176.000 -0.025 0.000 0.964 11 Q CA 0.847 56.636 55.803 -0.024 0.000 0.838 11 Q CB -0.117 28.610 28.738 -0.018 0.000 0.906 11 Q HN 0.515 nan 8.270 nan 0.000 0.444 12 R N 0.244 120.733 120.500 -0.019 0.000 2.236 12 R HA 0.027 4.367 4.340 0.000 0.000 0.208 12 R C 1.213 177.502 176.300 -0.019 0.000 1.036 12 R CA 0.694 56.783 56.100 -0.018 0.000 1.001 12 R CB 0.307 30.599 30.300 -0.012 0.000 0.896 12 R HN 0.076 nan 8.270 nan 0.000 0.464 13 R N -0.601 119.888 120.500 -0.018 0.000 2.472 13 R HA 0.273 4.613 4.340 0.000 0.000 0.279 13 R C -0.199 176.090 176.300 -0.019 0.000 0.953 13 R CA -0.200 55.891 56.100 -0.015 0.000 1.088 13 R CB 1.217 31.512 30.300 -0.009 0.000 1.197 13 R HN -0.027 nan 8.270 nan 0.000 0.536 14 A N 3.153 125.954 122.820 -0.032 0.000 2.546 14 A HA 0.211 4.531 4.320 0.000 0.000 0.243 14 A C -2.096 175.461 177.584 -0.046 0.000 1.063 14 A CA -0.872 51.136 52.037 -0.049 0.000 0.757 14 A CB -0.108 18.847 19.000 -0.074 0.000 0.991 14 A HN -0.048 nan 8.150 nan 0.000 0.503 15 P HA 0.037 nan 4.420 nan 0.000 0.269 15 P C 1.246 178.549 177.300 0.006 0.000 1.217 15 P CA -0.370 62.751 63.100 0.036 0.000 0.783 15 P CB 0.416 32.208 31.700 0.153 0.000 0.898 16 L N 1.404 122.652 121.223 0.040 0.000 2.010 16 L HA -0.292 4.048 4.340 0.000 0.000 0.219 16 L C 2.446 179.276 176.870 -0.066 0.000 1.077 16 L CA 1.966 56.794 54.840 -0.021 0.000 0.773 16 L CB -0.951 41.110 42.059 0.004 0.000 0.892 16 L HN 0.680 nan 8.230 nan 0.000 0.436 17 H N -0.588 118.446 119.070 -0.059 0.000 2.545 17 H HA -0.082 4.474 4.556 0.000 0.000 0.282 17 H C 1.221 176.580 175.328 0.052 0.000 1.020 17 H CA 1.008 57.073 56.048 0.028 0.000 1.243 17 H CB -0.294 29.530 29.762 0.103 0.000 1.377 17 H HN 0.517 nan 8.280 nan 0.000 0.581 18 E N 0.524 120.414 120.200 -0.517 0.000 2.463 18 E HA 0.131 4.481 4.350 0.000 0.000 0.193 18 E C 1.471 177.951 176.600 -0.199 0.000 1.041 18 E CA -0.272 55.888 56.400 -0.399 0.000 0.879 18 E CB 0.432 29.897 29.700 -0.390 0.000 0.997 18 E HN 0.435 nan 8.360 nan 0.000 0.478 19 R N -0.381 119.988 120.500 -0.217 0.000 2.290 19 R HA 0.083 4.423 4.340 0.000 0.000 0.197 19 R C 1.468 177.679 176.300 -0.149 0.000 0.913 19 R CA 0.078 56.072 56.100 -0.176 0.000 1.040 19 R CB 0.182 30.370 30.300 -0.187 0.000 0.992 19 R HN 0.251 nan 8.270 nan 0.000 0.500 20 H N 2.274 121.316 119.070 -0.046 0.000 2.353 20 H HA -0.145 4.411 4.556 0.000 0.000 0.298 20 H C 1.740 177.048 175.328 -0.033 0.000 1.103 20 H CA 1.669 57.699 56.048 -0.030 0.000 1.293 20 H CB 0.095 29.845 29.762 -0.020 0.000 1.372 20 H HN 0.262 nan 8.280 nan 0.000 0.501 21 K N 1.026 121.471 120.400 0.075 0.000 2.442 21 K HA -0.107 4.213 4.320 0.000 0.000 0.198 21 K C 1.477 178.081 176.600 0.007 0.000 1.042 21 K CA 1.086 57.391 56.287 0.029 0.000 0.958 21 K CB -0.032 32.471 32.500 0.006 0.000 0.766 21 K HN 0.353 nan 8.250 nan 0.000 0.474 22 Q N 1.040 120.836 119.800 -0.007 0.000 2.392 22 Q HA 0.028 4.368 4.340 0.000 0.000 0.203 22 Q C 0.702 176.698 176.000 -0.006 0.000 0.917 22 Q CA 0.478 56.273 55.803 -0.014 0.000 0.939 22 Q CB 0.862 29.581 28.738 -0.031 0.000 1.063 22 Q HN 0.333 nan 8.270 nan 0.000 0.516 23 V N -1.831 118.086 119.914 0.006 0.000 2.843 23 V HA 0.399 4.519 4.120 0.000 0.000 0.366 23 V C -0.148 175.956 176.094 0.018 0.000 1.283 23 V CA -0.632 61.675 62.300 0.011 0.000 1.303 23 V CB -0.223 31.608 31.823 0.013 0.000 1.418 23 V HN 0.056 nan 8.190 nan 0.000 0.598 24 R N 1.209 121.717 120.500 0.013 0.000 2.573 24 R HA 0.921 5.261 4.340 0.000 0.000 0.272 24 R C -0.228 176.076 176.300 0.005 0.000 1.009 24 R CA 0.147 56.253 56.100 0.009 0.000 1.059 24 R CB 2.047 32.352 30.300 0.008 0.000 1.112 24 R HN 0.601 nan 8.270 nan 0.000 0.517 25 A N 0.747 123.569 122.820 0.003 0.000 2.515 25 A HA 0.383 4.703 4.320 0.000 0.000 0.298 25 A C -0.555 177.032 177.584 0.004 0.000 1.059 25 A CA -0.609 51.430 52.037 0.004 0.000 0.698 25 A CB 1.887 20.890 19.000 0.003 0.000 1.289 25 A HN 0.552 nan 8.150 nan 0.000 0.404 26 T N 1.290 115.849 114.554 0.008 0.000 2.932 26 T HA 0.426 4.776 4.350 0.000 0.000 0.312 26 T C -0.019 174.689 174.700 0.013 0.000 1.071 26 T CA 0.357 62.463 62.100 0.011 0.000 1.128 26 T CB -0.432 68.444 68.868 0.013 0.000 0.984 26 T HN 0.403 nan 8.240 nan 0.000 0.549 27 L N 3.749 124.983 121.223 0.018 0.000 2.343 27 L HA 0.408 4.748 4.340 0.000 0.000 0.275 27 L C 1.069 177.957 176.870 0.030 0.000 1.056 27 L CA -0.960 53.895 54.840 0.026 0.000 0.804 27 L CB 1.625 43.706 42.059 0.037 0.000 1.203 27 L HN 0.792 nan 8.230 nan 0.000 0.440 28 S N 1.419 117.138 115.700 0.033 0.000 2.569 28 S HA 0.072 4.542 4.470 0.000 0.000 0.274 28 S C 1.219 175.839 174.600 0.034 0.000 1.353 28 S CA -0.023 58.196 58.200 0.031 0.000 1.023 28 S CB 1.112 64.331 63.200 0.032 0.000 0.876 28 S HN 0.736 nan 8.310 nan 0.000 0.540 29 A N 1.678 124.514 122.820 0.026 0.000 1.892 29 A HA -0.160 4.160 4.320 0.000 0.000 0.218 29 A C 1.920 179.520 177.584 0.026 0.000 1.188 29 A CA 1.881 53.932 52.037 0.023 0.000 0.631 29 A CB -1.182 17.828 19.000 0.017 0.000 0.822 29 A HN 0.930 nan 8.150 nan 0.000 0.447 30 D N 0.099 120.515 120.400 0.026 0.000 2.092 30 D HA -0.162 4.478 4.640 0.000 0.000 0.193 30 D C 2.010 178.334 176.300 0.040 0.000 0.994 30 D CA 1.487 55.501 54.000 0.023 0.000 0.828 30 D CB -0.469 40.345 40.800 0.023 0.000 0.963 30 D HN 0.469 nan 8.370 nan 0.000 0.450 31 L N 0.556 121.824 121.223 0.074 0.000 2.042 31 L HA -0.164 4.176 4.340 0.000 0.000 0.210 31 L C 2.699 179.665 176.870 0.160 0.000 1.076 31 L CA 1.157 56.087 54.840 0.150 0.000 0.749 31 L CB -0.309 41.839 42.059 0.147 0.000 0.893 31 L HN -0.034 nan 8.230 nan 0.000 0.432 32 R N -0.220 120.337 120.500 0.095 0.000 2.081 32 R HA -0.218 4.122 4.340 0.000 0.000 0.235 32 R C 2.227 178.563 176.300 0.060 0.000 1.131 32 R CA 1.542 57.690 56.100 0.080 0.000 0.960 32 R CB -0.298 30.031 30.300 0.048 0.000 0.856 32 R HN 0.261 nan 8.270 nan 0.000 0.436 33 E N 1.303 121.521 120.200 0.031 0.000 2.051 33 E HA -0.216 4.134 4.350 0.000 0.000 0.192 33 E C 1.792 178.368 176.600 -0.041 0.000 0.991 33 E CA 1.572 57.970 56.400 -0.002 0.000 0.799 33 E CB -0.055 29.639 29.700 -0.011 0.000 0.748 33 E HN 0.296 nan 8.360 nan 0.000 0.449 34 E N -1.514 118.640 120.200 -0.077 0.000 2.077 34 E HA -0.189 4.161 4.350 0.000 0.000 0.193 34 E C 1.081 177.431 176.600 -0.417 0.000 0.989 34 E CA 1.262 57.497 56.400 -0.275 0.000 0.800 34 E CB -0.051 29.425 29.700 -0.373 0.000 0.746 34 E HN 0.447 nan 8.360 nan 0.000 0.452 35 Y N -1.498 118.802 120.300 -0.001 0.000 2.481 35 Y HA 0.309 4.859 4.550 0.000 0.000 0.247 35 Y C 1.067 176.966 175.900 -0.001 0.000 1.151 35 Y CA 0.204 58.303 58.100 -0.001 0.000 1.238 35 Y CB 1.471 39.930 38.460 -0.002 0.000 1.179 35 Y HN 0.125 nan 8.280 nan 0.000 0.524 36 G N 1.291 110.156 108.800 0.109 0.000 2.272 36 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 36 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 36 G C -0.312 174.629 174.900 0.069 0.000 1.067 36 G CA 0.035 45.175 45.100 0.068 0.000 0.902 36 G HN 0.398 nan 8.290 nan 0.000 0.500 37 Q N -2.050 117.798 119.800 0.079 0.000 2.416 37 Q HA 0.548 4.888 4.340 0.000 0.000 0.281 37 Q C 0.881 176.908 176.000 0.044 0.000 1.067 37 Q CA -1.009 54.826 55.803 0.053 0.000 0.809 37 Q CB 1.622 30.387 28.738 0.046 0.000 1.418 37 Q HN 0.194 nan 8.270 nan 0.000 0.411 38 R N 0.784 121.301 120.500 0.028 0.000 2.223 38 R HA 0.086 4.426 4.340 0.000 0.000 0.198 38 R C 0.092 176.404 176.300 0.019 0.000 0.984 38 R CA 0.946 57.060 56.100 0.024 0.000 1.018 38 R CB 0.485 30.796 30.300 0.017 0.000 0.945 38 R HN 0.704 nan 8.270 nan 0.000 0.479 39 N N -1.509 117.198 118.700 0.013 0.000 3.243 39 N HA 0.313 5.053 4.740 0.000 0.000 0.280 39 N C -1.738 173.767 175.510 -0.009 0.000 1.545 39 N CA -0.804 52.249 53.050 0.004 0.000 0.854 39 N CB 2.035 40.525 38.487 0.004 0.000 1.612 39 N HN -0.111 nan 8.380 nan 0.000 0.577 40 V N -0.498 119.407 119.914 -0.016 0.000 3.242 40 V HA 0.392 4.512 4.120 0.000 0.000 0.298 40 V C -1.158 174.923 176.094 -0.022 0.000 1.352 40 V CA -0.916 61.364 62.300 -0.033 0.000 1.052 40 V CB 2.494 34.282 31.823 -0.059 0.000 1.101 40 V HN 0.791 nan 8.190 nan 0.000 0.446 41 R N 3.208 123.692 120.500 -0.026 0.000 2.248 41 R HA 0.457 4.797 4.340 0.000 0.000 0.337 41 R C -0.810 175.485 176.300 -0.008 0.000 1.085 41 R CA -0.275 55.823 56.100 -0.003 0.000 0.934 41 R CB 0.616 30.918 30.300 0.003 0.000 1.034 41 R HN 0.641 nan 8.270 nan 0.000 0.465 42 V N 5.355 125.269 119.914 -0.000 0.000 2.644 42 V HA -0.107 4.013 4.120 0.000 0.000 0.305 42 V C 0.693 176.786 176.094 -0.001 0.000 1.053 42 V CA 0.723 63.021 62.300 -0.004 0.000 1.186 42 V CB 0.157 31.980 31.823 0.001 0.000 0.895 42 V HN 0.845 nan 8.190 nan 0.000 0.490 43 N N 2.595 121.288 118.700 -0.011 0.000 2.362 43 N HA 0.481 5.221 4.740 0.000 0.000 0.299 43 N C 0.665 176.170 175.510 -0.009 0.000 1.170 43 N CA -0.241 52.803 53.050 -0.009 0.000 0.825 43 N CB 2.067 40.541 38.487 -0.021 0.000 1.299 43 N HN 0.681 nan 8.380 nan 0.000 0.502 44 A N 0.386 123.200 122.820 -0.009 0.000 2.263 44 A HA 0.068 4.388 4.320 0.000 0.000 0.205 44 A C 1.400 178.979 177.584 -0.008 0.000 1.226 44 A CA 1.215 53.245 52.037 -0.010 0.000 0.810 44 A CB -0.739 18.252 19.000 -0.016 0.000 0.784 44 A HN 0.759 nan 8.150 nan 0.000 0.486 45 G N -1.121 107.673 108.800 -0.010 0.000 2.748 45 G HA2 0.143 4.103 3.960 0.000 0.000 0.204 45 G HA3 0.143 4.103 3.960 0.000 0.000 0.204 45 G C 0.044 174.940 174.900 -0.007 0.000 1.095 45 G CA -0.023 45.072 45.100 -0.009 0.000 0.775 45 G HN 0.414 nan 8.290 nan 0.000 0.531 46 D N 1.072 121.466 120.400 -0.010 0.000 2.362 46 D HA 0.294 4.934 4.640 0.000 0.000 0.238 46 D C 0.025 176.324 176.300 -0.001 0.000 1.212 46 D CA 0.682 54.678 54.000 -0.008 0.000 0.902 46 D CB 0.808 41.600 40.800 -0.013 0.000 1.180 46 D HN -0.110 nan 8.370 nan 0.000 0.445 47 T N 0.351 114.906 114.554 0.003 0.000 2.895 47 T HA 0.543 4.893 4.350 0.000 0.000 0.283 47 T C -0.313 174.391 174.700 0.007 0.000 1.014 47 T CA -0.525 61.579 62.100 0.007 0.000 1.037 47 T CB 1.480 70.355 68.868 0.010 0.000 1.006 47 T HN 0.039 nan 8.240 nan 0.000 0.468 48 V N 2.434 122.353 119.914 0.008 0.000 3.147 48 V HA 0.523 4.643 4.120 0.000 0.000 0.306 48 V C -1.377 174.725 176.094 0.013 0.000 1.209 48 V CA -1.015 61.290 62.300 0.009 0.000 1.023 48 V CB 2.540 34.366 31.823 0.004 0.000 1.059 48 V HN 1.008 nan 8.190 nan 0.000 0.435 49 E N 2.475 122.685 120.200 0.016 0.000 2.199 49 E HA 0.657 5.007 4.350 0.000 0.000 0.265 49 E C -1.355 175.260 176.600 0.026 0.000 0.882 49 E CA -0.759 55.655 56.400 0.023 0.000 0.759 49 E CB 2.064 31.779 29.700 0.024 0.000 1.148 49 E HN 0.289 nan 8.360 nan 0.000 0.412 50 V N 5.172 125.107 119.914 0.036 0.000 2.446 50 V HA -0.014 4.106 4.120 0.000 0.000 0.276 50 V C 0.895 177.018 176.094 0.048 0.000 1.030 50 V CA 0.146 62.474 62.300 0.046 0.000 1.033 50 V CB 0.203 32.074 31.823 0.079 0.000 0.993 50 V HN 0.804 nan 8.190 nan 0.000 0.477 51 L N 4.280 125.526 121.223 0.038 0.000 2.590 51 L HA 0.263 4.603 4.340 0.000 0.000 0.227 51 L C 1.968 178.859 176.870 0.035 0.000 1.099 51 L CA 0.197 55.057 54.840 0.033 0.000 0.872 51 L CB -0.052 42.022 42.059 0.025 0.000 1.088 51 L HN 0.555 nan 8.230 nan 0.000 0.479 52 R N -0.467 120.059 120.500 0.044 0.000 2.551 52 R HA 0.273 4.613 4.340 0.000 0.000 0.202 52 R C 1.067 177.400 176.300 0.056 0.000 0.861 52 R CA 0.655 56.781 56.100 0.042 0.000 1.018 52 R CB -0.177 30.142 30.300 0.032 0.000 1.435 52 R HN 0.188 nan 8.270 nan 0.000 0.659 53 G N 0.994 109.847 108.800 0.087 0.000 2.479 53 G HA2 -0.077 3.883 3.960 0.000 0.000 0.275 53 G HA3 -0.077 3.883 3.960 0.000 0.000 0.275 53 G C 0.329 175.294 174.900 0.109 0.000 1.421 53 G CA -0.051 45.122 45.100 0.121 0.000 1.059 53 G HN 0.000 nan 8.290 nan 0.000 0.535 54 D N -0.807 119.662 120.400 0.115 0.000 2.264 54 D HA -0.033 4.607 4.640 0.000 0.000 0.208 54 D C 1.825 178.019 176.300 -0.176 0.000 0.966 54 D CA 0.783 54.740 54.000 -0.072 0.000 0.864 54 D CB -0.049 40.639 40.800 -0.187 0.000 0.933 54 D HN 0.248 nan 8.370 nan 0.000 0.499 55 F N 0.792 120.737 119.950 -0.008 0.000 2.732 55 F HA 0.308 4.835 4.527 0.000 0.000 0.303 55 F C 1.246 177.043 175.800 -0.004 0.000 1.110 55 F CA -0.564 57.432 58.000 -0.007 0.000 1.355 55 F CB -0.512 38.482 39.000 -0.010 0.000 1.081 55 F HN -0.236 nan 8.300 nan 0.000 0.565 56 A N 0.387 123.288 122.820 0.134 0.000 2.587 56 A HA 0.367 4.687 4.320 0.000 0.000 0.235 56 A C 1.578 179.198 177.584 0.061 0.000 1.044 56 A CA 1.093 53.180 52.037 0.083 0.000 0.754 56 A CB -0.667 18.363 19.000 0.050 0.000 0.968 56 A HN 0.902 nan 8.150 nan 0.000 0.509 57 G N 1.406 110.239 108.800 0.055 0.000 2.399 57 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 57 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 57 G C 0.246 175.176 174.900 0.050 0.000 1.096 57 G CA 0.311 45.435 45.100 0.041 0.000 0.650 57 G HN 0.891 nan 8.290 nan 0.000 0.512 58 E N 1.262 121.507 120.200 0.076 0.000 2.408 58 E HA 0.502 4.852 4.350 0.000 0.000 0.259 58 E C -0.012 176.624 176.600 0.061 0.000 1.110 58 E CA 0.352 56.800 56.400 0.080 0.000 0.929 58 E CB 0.712 30.494 29.700 0.137 0.000 0.971 58 E HN 0.504 nan 8.360 nan 0.000 0.438 59 E N -0.533 119.695 120.200 0.047 0.000 2.343 59 E HA 0.653 5.003 4.350 0.000 0.000 0.270 59 E C -0.723 175.892 176.600 0.026 0.000 0.895 59 E CA -0.743 55.676 56.400 0.031 0.000 0.767 59 E CB 2.154 31.870 29.700 0.026 0.000 1.248 59 E HN 0.566 nan 8.360 nan 0.000 0.440 60 G N 0.993 109.802 108.800 0.016 0.000 2.451 60 G HA2 0.171 4.131 3.960 0.000 0.000 0.292 60 G HA3 0.171 4.131 3.960 0.000 0.000 0.292 60 G C -1.621 173.283 174.900 0.007 0.000 1.427 60 G CA -0.797 44.310 45.100 0.011 0.000 0.792 60 G HN 0.504 nan 8.290 nan 0.000 0.498 61 E N -0.154 120.050 120.200 0.006 0.000 2.301 61 E HA 0.476 4.826 4.350 0.000 0.000 0.275 61 E C -0.340 176.263 176.600 0.005 0.000 1.030 61 E CA -0.639 55.764 56.400 0.006 0.000 0.852 61 E CB 1.544 31.248 29.700 0.007 0.000 1.060 61 E HN 0.225 nan 8.360 nan 0.000 0.401 62 V N 6.702 126.619 119.914 0.005 0.000 2.421 62 V HA -0.032 4.088 4.120 0.000 0.000 0.271 62 V C 1.173 177.273 176.094 0.011 0.000 1.031 62 V CA -0.118 62.187 62.300 0.009 0.000 1.032 62 V CB 0.466 32.291 31.823 0.004 0.000 1.009 62 V HN 0.768 nan 8.190 nan 0.000 0.477 63 I N 3.454 124.039 120.570 0.027 0.000 2.716 63 I HA 0.114 4.284 4.170 0.000 0.000 0.259 63 I C 0.889 177.003 176.117 -0.005 0.000 1.172 63 I CA 0.916 62.230 61.300 0.024 0.000 1.478 63 I CB -0.734 37.297 38.000 0.051 0.000 1.104 63 I HN 0.735 nan 8.210 nan 0.000 0.439 64 N N -0.740 117.948 118.700 -0.020 0.000 2.598 64 N HA 0.415 5.155 4.740 0.000 0.000 0.263 64 N C -1.641 173.802 175.510 -0.113 0.000 1.254 64 N CA -0.286 52.693 53.050 -0.118 0.000 0.863 64 N CB 2.260 40.562 38.487 -0.308 0.000 1.586 64 N HN -0.270 nan 8.380 nan 0.000 0.491 65 V N 1.920 121.769 119.914 -0.108 0.000 2.488 65 V HA 0.361 4.481 4.120 0.000 0.000 0.293 65 V C -1.172 174.873 176.094 -0.081 0.000 1.027 65 V CA -0.798 61.461 62.300 -0.069 0.000 0.862 65 V CB 1.406 33.215 31.823 -0.023 0.000 1.008 65 V HN 0.690 nan 8.190 nan 0.000 0.428 66 D N 4.333 124.682 120.400 -0.086 0.000 2.373 66 D HA 0.349 4.989 4.640 0.000 0.000 0.227 66 D C 0.813 177.079 176.300 -0.056 0.000 1.091 66 D CA -0.303 53.651 54.000 -0.076 0.000 0.840 66 D CB 1.936 42.688 40.800 -0.080 0.000 1.060 66 D HN 0.410 nan 8.370 nan 0.000 0.502 67 L N 2.970 124.152 121.223 -0.068 0.000 2.109 67 L HA -0.083 4.257 4.340 0.000 0.000 0.207 67 L C 2.081 178.904 176.870 -0.079 0.000 1.086 67 L CA 0.604 55.388 54.840 -0.093 0.000 0.760 67 L CB -0.104 41.869 42.059 -0.144 0.000 0.910 67 L HN 0.510 nan 8.230 nan 0.000 0.437 68 D N 0.867 121.231 120.400 -0.061 0.000 2.078 68 D HA -0.194 4.446 4.640 0.000 0.000 0.193 68 D C 1.687 177.966 176.300 -0.035 0.000 0.990 68 D CA 1.357 55.330 54.000 -0.046 0.000 0.827 68 D CB 0.217 40.996 40.800 -0.035 0.000 0.975 68 D HN 0.221 nan 8.370 nan 0.000 0.451 69 K N 0.089 120.473 120.400 -0.027 0.000 2.444 69 K HA 0.268 4.588 4.320 0.000 0.000 0.193 69 K C 0.471 177.063 176.600 -0.014 0.000 1.024 69 K CA 0.395 56.673 56.287 -0.015 0.000 1.077 69 K CB 0.378 32.877 32.500 -0.001 0.000 0.833 69 K HN 0.171 nan 8.250 nan 0.000 0.517 70 A N 1.031 123.835 122.820 -0.025 0.000 2.312 70 A HA -0.154 4.166 4.320 0.000 0.000 0.286 70 A C -0.209 177.371 177.584 -0.006 0.000 1.425 70 A CA 0.517 52.541 52.037 -0.022 0.000 0.748 70 A CB -1.621 17.365 19.000 -0.024 0.000 1.126 70 A HN 0.089 nan 8.150 nan 0.000 0.368 71 V N 1.687 121.602 119.914 0.002 0.000 3.120 71 V HA 0.778 4.898 4.120 0.000 0.000 0.303 71 V C 0.029 176.149 176.094 0.043 0.000 1.238 71 V CA -0.123 62.193 62.300 0.027 0.000 1.008 71 V CB 2.401 34.252 31.823 0.046 0.000 1.064 71 V HN 1.179 nan 8.190 nan 0.000 0.434 72 I N -0.575 120.040 120.570 0.075 0.000 2.689 72 I HA 0.741 4.911 4.170 0.000 0.000 0.299 72 I C -1.209 175.039 176.117 0.217 0.000 1.059 72 I CA -0.728 60.631 61.300 0.098 0.000 1.055 72 I CB 2.425 40.447 38.000 0.037 0.000 1.243 72 I HN 0.562 nan 8.210 nan 0.000 0.425 73 H N 3.945 122.983 119.070 -0.053 0.000 2.517 73 H HA 0.670 5.226 4.556 0.000 0.000 0.317 73 H C -0.636 174.651 175.328 -0.068 0.000 1.080 73 H CA -0.718 55.289 56.048 -0.068 0.000 1.301 73 H CB 1.950 31.680 29.762 -0.053 0.000 1.425 73 H HN 0.423 nan 8.280 nan 0.000 0.471 74 V N 2.856 122.762 119.914 -0.013 0.000 2.555 74 V HA 0.133 4.253 4.120 0.000 0.000 0.302 74 V C 0.389 176.455 176.094 -0.046 0.000 1.038 74 V CA -1.088 61.193 62.300 -0.031 0.000 0.887 74 V CB 1.945 33.730 31.823 -0.064 0.000 0.991 74 V HN 0.773 nan 8.190 nan 0.000 0.434 75 E N 3.431 123.622 120.200 -0.016 0.000 2.415 75 E HA 0.035 4.385 4.350 0.000 0.000 0.263 75 E C 0.005 176.596 176.600 -0.015 0.000 0.995 75 E CA 0.440 56.834 56.400 -0.011 0.000 0.915 75 E CB 0.236 29.939 29.700 0.004 0.000 0.951 75 E HN 0.759 nan 8.360 nan 0.000 0.449 76 D N 1.661 122.053 120.400 -0.013 0.000 2.748 76 D HA -0.156 4.484 4.640 0.000 0.000 0.189 76 D C -0.527 175.783 176.300 0.016 0.000 0.982 76 D CA 0.907 54.916 54.000 0.015 0.000 1.017 76 D CB -1.019 39.804 40.800 0.038 0.000 1.076 76 D HN 0.268 nan 8.370 nan 0.000 0.446 77 V N 2.258 122.103 119.914 -0.115 0.000 2.222 77 V HA 0.398 4.518 4.120 0.000 0.000 0.253 77 V C 0.982 176.838 176.094 -0.397 0.000 1.210 77 V CA 0.739 62.794 62.300 -0.408 0.000 1.079 77 V CB 0.557 32.019 31.823 -0.601 0.000 1.265 77 V HN 0.328 nan 8.190 nan 0.000 0.494 78 T N 1.928 116.426 114.554 -0.094 0.000 2.831 78 T HA 0.829 5.179 4.350 0.000 0.000 0.287 78 T C -0.794 173.985 174.700 0.132 0.000 1.070 78 T CA -0.894 61.187 62.100 -0.032 0.000 1.010 78 T CB 2.025 70.890 68.868 -0.004 0.000 1.264 78 T HN 0.164 nan 8.240 nan 0.000 0.532 79 L N 0.589 121.848 121.223 0.061 0.000 2.354 79 L HA 0.629 4.969 4.340 0.000 0.000 0.269 79 L C -0.465 176.431 176.870 0.043 0.000 1.005 79 L CA -1.096 53.791 54.840 0.079 0.000 0.819 79 L CB 2.126 44.217 42.059 0.053 0.000 1.311 79 L HN 0.812 nan 8.230 nan 0.000 0.423 80 E N 3.229 123.454 120.200 0.041 0.000 2.052 80 E HA 0.195 4.545 4.350 0.000 0.000 0.283 80 E C -0.706 175.904 176.600 0.018 0.000 1.071 80 E CA -0.259 56.156 56.400 0.025 0.000 0.851 80 E CB 0.605 30.317 29.700 0.021 0.000 1.066 80 E HN 0.268 nan 8.360 nan 0.000 0.396 81 K N 2.365 122.773 120.400 0.014 0.000 2.136 81 K HA 0.135 4.455 4.320 0.000 0.000 0.237 81 K C 1.012 177.618 176.600 0.009 0.000 1.048 81 K CA 0.082 56.376 56.287 0.010 0.000 0.880 81 K CB 0.508 33.013 32.500 0.009 0.000 1.105 81 K HN 0.516 nan 8.250 nan 0.000 0.507 82 T N 1.089 115.648 114.554 0.007 0.000 2.737 82 T HA -0.148 4.202 4.350 0.000 0.000 0.265 82 T C 1.213 175.917 174.700 0.006 0.000 1.038 82 T CA 1.891 63.995 62.100 0.006 0.000 1.144 82 T CB -0.398 68.473 68.868 0.005 0.000 0.866 82 T HN 0.729 nan 8.240 nan 0.000 0.434 83 D N 0.759 121.162 120.400 0.006 0.000 2.378 83 D HA 0.165 4.805 4.640 0.000 0.000 0.222 83 D C 1.527 177.831 176.300 0.006 0.000 0.980 83 D CA 0.936 54.939 54.000 0.005 0.000 0.907 83 D CB -0.647 40.156 40.800 0.005 0.000 0.899 83 D HN 0.520 nan 8.370 nan 0.000 0.527 84 G N -0.231 108.573 108.800 0.007 0.000 2.232 84 G HA2 -0.309 3.651 3.960 0.000 0.000 0.226 84 G HA3 -0.309 3.651 3.960 0.000 0.000 0.226 84 G C 0.113 175.019 174.900 0.009 0.000 0.996 84 G CA 0.043 45.148 45.100 0.008 0.000 0.626 84 G HN 0.600 nan 8.290 nan 0.000 0.509 85 E N 0.862 121.067 120.200 0.009 0.000 2.438 85 E HA 0.405 4.755 4.350 0.000 0.000 0.261 85 E C -0.102 176.504 176.600 0.011 0.000 1.103 85 E CA 0.108 56.513 56.400 0.009 0.000 0.959 85 E CB 0.312 30.017 29.700 0.009 0.000 0.958 85 E HN 0.377 nan 8.360 nan 0.000 0.447 86 E N 2.377 122.584 120.200 0.011 0.000 2.155 86 E HA 0.326 4.676 4.350 0.000 0.000 0.264 86 E C -1.372 175.229 176.600 0.003 0.000 0.886 86 E CA -0.840 55.567 56.400 0.011 0.000 0.752 86 E CB 1.402 31.111 29.700 0.015 0.000 1.133 86 E HN 0.359 nan 8.360 nan 0.000 0.414 87 V N 2.072 121.982 119.914 -0.006 0.000 2.769 87 V HA 0.711 4.831 4.120 0.000 0.000 0.312 87 V C -2.483 173.565 176.094 -0.076 0.000 1.061 87 V CA -2.603 59.681 62.300 -0.027 0.000 0.931 87 V CB 1.395 33.207 31.823 -0.018 0.000 1.010 87 V HN 0.573 nan 8.190 nan 0.000 0.433 88 P HA 0.164 nan 4.420 nan 0.000 0.269 88 P C -0.940 176.154 177.300 -0.343 0.000 1.209 88 P CA -0.157 62.758 63.100 -0.309 0.000 0.776 88 P CB 0.851 32.228 31.700 -0.539 0.000 0.876 89 R N 4.341 124.620 120.500 -0.368 0.000 2.247 89 R HA 0.433 4.773 4.340 0.000 0.000 0.329 89 R C -2.499 173.603 176.300 -0.330 0.000 1.014 89 R CA -2.793 53.128 56.100 -0.298 0.000 0.907 89 R CB -0.860 29.253 30.300 -0.310 0.000 1.146 89 R HN 0.283 nan 8.270 nan 0.000 0.499 90 P HA -0.040 nan 4.420 nan 0.000 0.266 90 P C -0.834 176.405 177.300 -0.101 0.000 1.186 90 P CA 0.369 63.387 63.100 -0.136 0.000 0.767 90 P CB 0.479 32.160 31.700 -0.031 0.000 0.820 91 L N 1.530 122.720 121.223 -0.055 0.000 2.371 91 L HA 0.457 4.797 4.340 0.000 0.000 0.262 91 L C 0.005 176.869 176.870 -0.010 0.000 1.006 91 L CA -0.876 53.937 54.840 -0.045 0.000 0.818 91 L CB 2.147 44.165 42.059 -0.069 0.000 1.354 91 L HN 0.280 nan 8.230 nan 0.000 0.415 92 D N 0.438 120.836 120.400 -0.004 0.000 2.274 92 D HA 0.080 4.720 4.640 0.000 0.000 0.239 92 D C 1.169 177.471 176.300 0.003 0.000 1.104 92 D CA -0.132 53.869 54.000 0.002 0.000 0.840 92 D CB 2.055 42.858 40.800 0.005 0.000 1.100 92 D HN 0.735 nan 8.370 nan 0.000 0.477 93 T N 0.494 115.051 114.554 0.004 0.000 2.848 93 T HA -0.239 4.111 4.350 0.000 0.000 0.269 93 T C 1.735 176.439 174.700 0.006 0.000 1.081 93 T CA 1.727 63.829 62.100 0.005 0.000 1.125 93 T CB -0.100 68.771 68.868 0.005 0.000 0.848 93 T HN 0.246 nan 8.240 nan 0.000 0.503 94 S N 1.584 117.287 115.700 0.006 0.000 2.474 94 S HA -0.036 4.434 4.470 0.000 0.000 0.235 94 S C 1.479 176.085 174.600 0.010 0.000 0.997 94 S CA 0.696 58.901 58.200 0.007 0.000 0.949 94 S CB -0.591 62.612 63.200 0.006 0.000 0.766 94 S HN 0.637 nan 8.310 nan 0.000 0.517 95 N N 0.752 119.459 118.700 0.012 0.000 2.235 95 N HA 0.242 4.982 4.740 0.000 0.000 0.209 95 N C -0.678 174.843 175.510 0.017 0.000 1.122 95 N CA 0.081 53.142 53.050 0.017 0.000 0.845 95 N CB 1.083 39.584 38.487 0.022 0.000 1.004 95 N HN 0.196 nan 8.380 nan 0.000 0.499 96 V N 0.573 120.494 119.914 0.012 0.000 2.864 96 V HA 0.458 4.578 4.120 0.000 0.000 0.314 96 V C -0.192 175.909 176.094 0.012 0.000 1.073 96 V CA -0.938 61.369 62.300 0.011 0.000 0.956 96 V CB 3.256 35.083 31.823 0.005 0.000 1.023 96 V HN 0.041 nan 8.190 nan 0.000 0.435 97 R N 2.490 122.998 120.500 0.013 0.000 2.532 97 R HA 0.637 4.977 4.340 0.000 0.000 0.297 97 R C -1.840 174.467 176.300 0.012 0.000 0.984 97 R CA -0.453 55.655 56.100 0.013 0.000 0.884 97 R CB 2.008 32.318 30.300 0.016 0.000 1.182 97 R HN 0.504 nan 8.270 nan 0.000 0.442 98 V N 4.292 124.212 119.914 0.010 0.000 2.508 98 V HA 0.106 4.226 4.120 0.000 0.000 0.281 98 V C 1.346 177.449 176.094 0.016 0.000 1.041 98 V CA 0.273 62.578 62.300 0.008 0.000 1.016 98 V CB 1.160 32.982 31.823 -0.000 0.000 0.984 98 V HN 1.025 nan 8.190 nan 0.000 0.478 99 T N -0.770 113.794 114.554 0.017 0.000 2.971 99 T HA 0.188 4.538 4.350 0.000 0.000 0.252 99 T C 0.246 174.963 174.700 0.028 0.000 1.022 99 T CA 0.023 62.137 62.100 0.024 0.000 0.980 99 T CB 0.445 69.326 68.868 0.021 0.000 1.044 99 T HN 0.604 nan 8.240 nan 0.000 0.501 100 D N 0.243 120.655 120.400 0.021 0.000 2.947 100 D HA 0.432 5.072 4.640 0.000 0.000 0.224 100 D C -1.400 174.905 176.300 0.009 0.000 1.230 100 D CA -0.513 53.500 54.000 0.022 0.000 0.871 100 D CB 2.369 43.181 40.800 0.020 0.000 1.671 100 D HN 0.193 nan 8.370 nan 0.000 0.507 101 L N 1.993 123.220 121.223 0.007 0.000 2.334 101 L HA 0.362 4.702 4.340 0.000 0.000 0.276 101 L C 0.097 176.957 176.870 -0.017 0.000 1.014 101 L CA -0.895 53.932 54.840 -0.022 0.000 0.815 101 L CB 1.851 43.870 42.059 -0.067 0.000 1.268 101 L HN 0.306 nan 8.230 nan 0.000 0.428 102 D N 3.581 123.966 120.400 -0.026 0.000 2.359 102 D HA 0.244 4.884 4.640 0.000 0.000 0.230 102 D C -0.071 176.211 176.300 -0.030 0.000 1.118 102 D CA -0.117 53.871 54.000 -0.019 0.000 0.844 102 D CB 1.183 41.973 40.800 -0.016 0.000 1.059 102 D HN 0.410 nan 8.370 nan 0.000 0.493 103 L N 3.524 124.734 121.223 -0.021 0.000 3.062 103 L HA 0.224 4.564 4.340 0.000 0.000 0.255 103 L C 1.550 178.412 176.870 -0.013 0.000 1.274 103 L CA -0.202 54.623 54.840 -0.025 0.000 1.047 103 L CB 0.236 42.287 42.059 -0.014 0.000 1.402 103 L HN 0.317 nan 8.230 nan 0.000 0.550 104 E N 0.204 120.396 120.200 -0.012 0.000 2.401 104 E HA -0.152 4.198 4.350 0.000 0.000 0.199 104 E C 0.411 177.004 176.600 -0.010 0.000 1.023 104 E CA 0.559 56.954 56.400 -0.008 0.000 0.859 104 E CB 0.184 29.880 29.700 -0.007 0.000 0.780 104 E HN 0.328 nan 8.360 nan 0.000 0.523 105 D N 0.519 120.909 120.400 -0.018 0.000 2.280 105 D HA 0.020 4.660 4.640 0.000 0.000 0.243 105 D C 0.476 176.765 176.300 -0.018 0.000 1.129 105 D CA 0.000 53.988 54.000 -0.020 0.000 0.848 105 D CB 1.021 41.803 40.800 -0.030 0.000 1.107 105 D HN -0.028 nan 8.370 nan 0.000 0.471 106 E N 2.663 122.856 120.200 -0.012 0.000 2.058 106 E HA -0.205 4.145 4.350 0.000 0.000 0.194 106 E C 1.493 178.086 176.600 -0.012 0.000 0.997 106 E CA 1.183 57.579 56.400 -0.007 0.000 0.801 106 E CB 0.270 29.968 29.700 -0.004 0.000 0.746 106 E HN 0.493 nan 8.360 nan 0.000 0.450 107 K N 0.615 121.004 120.400 -0.019 0.000 2.026 107 K HA -0.155 4.165 4.320 0.000 0.000 0.208 107 K C 2.319 178.897 176.600 -0.037 0.000 1.048 107 K CA 1.018 57.290 56.287 -0.025 0.000 0.929 107 K CB -0.158 32.325 32.500 -0.029 0.000 0.713 107 K HN 0.004 nan 8.250 nan 0.000 0.439 108 R N 1.579 122.051 120.500 -0.047 0.000 2.073 108 R HA -0.182 4.158 4.340 0.000 0.000 0.234 108 R C 2.273 178.528 176.300 -0.074 0.000 1.134 108 R CA 1.799 57.858 56.100 -0.068 0.000 0.952 108 R CB -0.093 30.162 30.300 -0.075 0.000 0.850 108 R HN 0.256 nan 8.270 nan 0.000 0.433 109 E N -0.161 120.006 120.200 -0.055 0.000 2.118 109 E HA -0.207 4.143 4.350 0.000 0.000 0.195 109 E C 1.709 178.308 176.600 -0.002 0.000 0.992 109 E CA 1.226 57.603 56.400 -0.039 0.000 0.804 109 E CB -0.088 29.614 29.700 0.002 0.000 0.741 109 E HN 0.467 nan 8.360 nan 0.000 0.458 110 A N 1.318 124.137 122.820 -0.002 0.000 1.858 110 A HA -0.177 4.143 4.320 0.000 0.000 0.216 110 A C 2.220 179.808 177.584 0.007 0.000 1.190 110 A CA 1.544 53.587 52.037 0.010 0.000 0.617 110 A CB -0.512 18.488 19.000 0.001 0.000 0.827 110 A HN 0.188 nan 8.150 nan 0.000 0.443 111 R N -0.846 119.644 120.500 -0.016 0.000 2.083 111 R HA -0.075 4.265 4.340 0.000 0.000 0.237 111 R C 2.173 178.462 176.300 -0.017 0.000 1.137 111 R CA 1.492 57.579 56.100 -0.021 0.000 0.951 111 R CB -0.534 29.740 30.300 -0.044 0.000 0.851 111 R HN 0.533 nan 8.270 nan 0.000 0.434 112 L N 0.519 121.709 121.223 -0.054 0.000 2.012 112 L HA -0.251 4.089 4.340 0.000 0.000 0.210 112 L C 2.237 179.179 176.870 0.120 0.000 1.073 112 L CA 1.639 56.428 54.840 -0.087 0.000 0.748 112 L CB -0.234 41.597 42.059 -0.380 0.000 0.891 112 L HN 0.285 nan 8.230 nan 0.000 0.431 113 E N -0.467 119.836 120.200 0.172 0.000 2.028 113 E HA -0.103 4.247 4.350 0.000 0.000 0.190 113 E C 1.121 177.786 176.600 0.109 0.000 0.984 113 E CA 0.729 57.255 56.400 0.211 0.000 0.800 113 E CB 0.008 29.806 29.700 0.163 0.000 0.758 113 E HN 0.486 nan 8.360 nan 0.000 0.448 114 S N 1.045 116.784 115.700 0.065 0.000 2.537 114 S HA -0.157 4.313 4.470 0.000 0.000 0.280 114 S C 0.778 175.404 174.600 0.042 0.000 1.335 114 S CA 0.568 58.793 58.200 0.041 0.000 1.025 114 S CB 0.606 63.820 63.200 0.025 0.000 0.836 114 S HN 0.406 nan 8.310 nan 0.000 0.523 115 E N -0.578 119.639 120.200 0.030 0.000 2.526 115 E HA 0.191 4.541 4.350 0.000 0.000 0.208 115 E C -0.148 176.464 176.600 0.019 0.000 0.997 115 E CA -0.261 56.156 56.400 0.027 0.000 0.961 115 E CB 0.148 29.861 29.700 0.021 0.000 1.030 115 E HN 0.641 nan 8.360 nan 0.000 0.483 116 D N 0.399 120.809 120.400 0.016 0.000 2.433 116 D HA 0.112 4.752 4.640 0.000 0.000 0.211 116 D C -0.404 175.902 176.300 0.010 0.000 1.114 116 D CA 0.236 54.243 54.000 0.012 0.000 0.837 116 D CB 0.676 41.481 40.800 0.010 0.000 0.984 116 D HN 0.144 nan 8.370 nan 0.000 0.505 117 D N 0.157 120.563 120.400 0.010 0.000 2.661 117 D HA 0.230 4.870 4.640 0.000 0.000 0.228 117 D C -1.027 175.274 176.300 0.002 0.000 1.183 117 D CA -0.337 53.665 54.000 0.004 0.000 0.844 117 D CB 2.486 43.286 40.800 -0.001 0.000 1.555 117 D HN -0.108 nan 8.370 nan 0.000 0.453 118 S N 0.270 115.966 115.700 -0.006 0.000 2.536 118 S HA 0.909 5.379 4.470 0.000 0.000 0.298 118 S C -0.367 174.213 174.600 -0.034 0.000 1.083 118 S CA -0.757 57.435 58.200 -0.013 0.000 0.995 118 S CB 2.005 65.201 63.200 -0.006 0.000 1.058 118 S HN 0.577 nan 8.310 nan 0.000 0.488 119 A N 0.000 122.788 122.820 -0.053 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 119 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486