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 3ccu_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.354 177.584 -0.383 0.000 1.274 1 A CA 0.000 51.761 52.037 -0.459 0.000 0.836 1 A CB 0.000 18.483 19.000 -0.862 0.000 0.831 2 T N 0.387 114.613 114.554 -0.547 0.000 2.674 2 T HA 0.376 4.727 4.350 0.000 0.000 0.265 2 T C 1.110 175.769 174.700 -0.068 0.000 1.039 2 T CA 1.945 63.914 62.100 -0.219 0.000 1.150 2 T CB -0.391 68.409 68.868 -0.113 0.000 0.864 2 T HN 1.447 nan 8.240 nan 0.000 0.427 3 G N -0.073 108.734 108.800 0.013 0.000 2.731 3 G HA2 0.480 4.440 3.960 0.000 0.000 0.309 3 G HA3 0.480 4.440 3.960 0.000 0.000 0.309 3 G C -2.298 172.650 174.900 0.081 0.000 1.273 3 G CA -0.735 44.391 45.100 0.043 0.000 0.798 3 G HN -0.078 nan 8.290 nan 0.000 0.509 4 P HA 0.080 nan 4.420 nan 0.000 0.218 4 P C 1.713 179.054 177.300 0.068 0.000 1.152 4 P CA 0.526 63.660 63.100 0.056 0.000 0.826 4 P CB 0.270 31.990 31.700 0.034 0.000 0.790 5 R N -1.575 118.966 120.500 0.070 0.000 2.189 5 R HA -0.056 4.284 4.340 0.000 0.000 0.223 5 R C 0.482 176.819 176.300 0.061 0.000 1.092 5 R CA 0.065 56.196 56.100 0.052 0.000 0.989 5 R CB -0.572 29.753 30.300 0.042 0.000 0.876 5 R HN 0.201 nan 8.270 nan 0.000 0.457 6 Y N 1.721 122.019 120.300 -0.002 0.000 2.712 6 Y HA -0.111 4.439 4.550 0.000 0.000 0.333 6 Y C -0.083 175.815 175.900 -0.003 0.000 1.225 6 Y CA 0.355 58.454 58.100 -0.001 0.000 1.499 6 Y CB 0.441 38.901 38.460 -0.000 0.000 1.288 6 Y HN -0.241 nan 8.280 nan 0.000 0.575 7 K N 5.031 125.044 120.400 -0.646 0.000 2.367 7 K HA 0.474 4.794 4.320 0.000 0.000 0.263 7 K C -2.026 174.329 176.600 -0.408 0.000 1.000 7 K CA -0.515 55.543 56.287 -0.381 0.000 0.891 7 K CB 0.652 32.981 32.500 -0.284 0.000 1.117 7 K HN 0.429 nan 8.250 nan 0.000 0.443 8 V N 7.122 126.993 119.914 -0.071 0.000 2.432 8 V HA 0.352 4.472 4.120 0.000 0.000 0.275 8 V C -1.818 174.276 176.094 0.001 0.000 1.043 8 V CA -1.726 60.613 62.300 0.065 0.000 0.925 8 V CB 0.920 32.836 31.823 0.155 0.000 0.985 8 V HN 0.829 nan 8.190 nan 0.000 0.466 9 P HA 0.119 nan 4.420 nan 0.000 0.271 9 P C 0.090 177.388 177.300 -0.002 0.000 1.238 9 P CA -0.161 62.936 63.100 -0.005 0.000 0.794 9 P CB 0.366 32.081 31.700 0.027 0.000 0.959 10 M N 0.971 120.552 119.600 -0.032 0.000 2.248 10 M HA 0.042 4.522 4.480 0.000 0.000 0.337 10 M C 1.974 178.305 176.300 0.051 0.000 1.121 10 M CA 0.377 55.654 55.300 -0.039 0.000 1.155 10 M CB 0.253 32.740 32.600 -0.189 0.000 1.514 10 M HN 0.370 nan 8.290 nan 0.000 0.452 11 R N 1.486 122.021 120.500 0.058 0.000 2.096 11 R HA -0.155 4.186 4.340 0.000 0.000 0.240 11 R C 1.578 177.942 176.300 0.106 0.000 1.139 11 R CA 1.873 58.018 56.100 0.074 0.000 0.952 11 R CB 0.010 30.346 30.300 0.060 0.000 0.854 11 R HN 0.587 nan 8.270 nan 0.000 0.436 12 R N -0.311 120.293 120.500 0.173 0.000 2.339 12 R HA -0.066 4.274 4.340 0.000 0.000 0.199 12 R C 1.834 178.246 176.300 0.187 0.000 1.018 12 R CA 0.461 56.661 56.100 0.166 0.000 1.036 12 R CB 0.052 30.438 30.300 0.143 0.000 0.899 12 R HN 0.056 nan 8.270 nan 0.000 0.473 13 R N 0.875 121.504 120.500 0.214 0.000 2.146 13 R HA 0.088 4.428 4.340 0.000 0.000 0.206 13 R C 1.797 178.158 176.300 0.102 0.000 1.049 13 R CA 0.922 57.129 56.100 0.177 0.000 1.029 13 R CB 0.088 30.494 30.300 0.177 0.000 0.949 13 R HN -0.008 nan 8.270 nan 0.000 0.471 14 R N 0.494 121.046 120.500 0.085 0.000 2.073 14 R HA -0.061 4.279 4.340 0.000 0.000 0.234 14 R C 1.915 178.248 176.300 0.056 0.000 1.134 14 R CA 1.893 58.032 56.100 0.065 0.000 0.952 14 R CB -0.342 29.994 30.300 0.060 0.000 0.850 14 R HN 0.324 nan 8.270 nan 0.000 0.433 15 E N 0.431 120.665 120.200 0.055 0.000 2.401 15 E HA -0.049 4.301 4.350 0.000 0.000 0.199 15 E C 0.363 176.984 176.600 0.035 0.000 1.023 15 E CA 0.467 56.892 56.400 0.041 0.000 0.859 15 E CB 0.043 29.766 29.700 0.038 0.000 0.780 15 E HN 0.415 nan 8.360 nan 0.000 0.523 16 A N 1.070 123.916 122.820 0.043 0.000 2.739 16 A HA -0.293 4.027 4.320 0.000 0.000 0.296 16 A C 0.997 178.588 177.584 0.013 0.000 1.488 16 A CA 1.265 53.322 52.037 0.033 0.000 0.746 16 A CB -1.734 17.282 19.000 0.027 0.000 1.047 16 A HN 0.395 nan 8.150 nan 0.000 0.477 17 R N -1.211 119.291 120.500 0.003 0.000 2.453 17 R HA 0.153 4.493 4.340 0.000 0.000 0.233 17 R C -0.181 176.079 176.300 -0.066 0.000 0.895 17 R CA 0.830 56.917 56.100 -0.023 0.000 1.028 17 R CB 0.633 30.923 30.300 -0.016 0.000 1.255 17 R HN 0.456 nan 8.270 nan 0.000 0.571 18 T N 1.192 115.686 114.554 -0.100 0.000 2.840 18 T HA 0.109 4.459 4.350 0.000 0.000 0.287 18 T C -1.314 173.256 174.700 -0.217 0.000 0.991 18 T CA -0.664 61.289 62.100 -0.244 0.000 0.964 18 T CB 2.245 70.795 68.868 -0.530 0.000 0.954 18 T HN -0.100 nan 8.240 nan 0.000 0.438 19 D N 2.025 122.336 120.400 -0.148 0.000 2.422 19 D HA 0.167 4.807 4.640 0.000 0.000 0.227 19 D C 0.457 176.730 176.300 -0.045 0.000 1.190 19 D CA -0.463 53.521 54.000 -0.027 0.000 0.905 19 D CB 0.215 41.020 40.800 0.008 0.000 1.034 19 D HN 0.515 nan 8.370 nan 0.000 0.507 20 Y N 1.866 122.190 120.300 0.041 0.000 2.274 20 Y HA -0.206 4.345 4.550 0.000 0.000 0.290 20 Y C 2.383 178.263 175.900 -0.034 0.000 1.145 20 Y CA 1.162 59.257 58.100 -0.008 0.000 1.203 20 Y CB 0.016 38.450 38.460 -0.043 0.000 0.984 20 Y HN 0.619 nan 8.280 nan 0.000 0.533 21 H N -0.465 118.691 119.070 0.144 0.000 2.321 21 H HA -0.207 4.349 4.556 0.000 0.000 0.300 21 H C 2.173 177.531 175.328 0.051 0.000 1.087 21 H CA 1.907 58.005 56.048 0.083 0.000 1.319 21 H CB -0.168 29.629 29.762 0.058 0.000 1.379 21 H HN 0.447 nan 8.280 nan 0.000 0.501 22 Q N 1.086 120.975 119.800 0.149 0.000 2.167 22 Q HA -0.146 4.195 4.340 0.000 0.000 0.202 22 Q C 2.456 178.479 176.000 0.038 0.000 0.970 22 Q CA 1.060 56.908 55.803 0.075 0.000 0.855 22 Q CB 0.106 28.870 28.738 0.044 0.000 0.911 22 Q HN 0.259 nan 8.270 nan 0.000 0.438 23 R N -0.108 120.401 120.500 0.015 0.000 2.105 23 R HA -0.182 4.158 4.340 0.000 0.000 0.239 23 R C 2.195 178.505 176.300 0.017 0.000 1.135 23 R CA 1.299 57.392 56.100 -0.012 0.000 0.967 23 R CB -0.283 29.976 30.300 -0.069 0.000 0.861 23 R HN 0.334 nan 8.270 nan 0.000 0.442 24 L N 1.072 122.315 121.223 0.033 0.000 1.976 24 L HA -0.088 4.253 4.340 0.000 0.000 0.209 24 L C 2.176 179.061 176.870 0.024 0.000 1.071 24 L CA 1.832 56.687 54.840 0.025 0.000 0.746 24 L CB -0.579 41.483 42.059 0.006 0.000 0.890 24 L HN 0.071 nan 8.230 nan 0.000 0.432 25 R N -1.175 119.346 120.500 0.034 0.000 2.139 25 R HA -0.202 4.138 4.340 0.000 0.000 0.243 25 R C 2.067 178.381 176.300 0.024 0.000 1.145 25 R CA 1.434 57.553 56.100 0.032 0.000 0.976 25 R CB -0.566 29.759 30.300 0.042 0.000 0.866 25 R HN 0.265 nan 8.270 nan 0.000 0.449 26 L N 0.355 121.590 121.223 0.021 0.000 2.005 26 L HA -0.085 4.255 4.340 0.000 0.000 0.207 26 L C 1.870 178.747 176.870 0.011 0.000 1.072 26 L CA 1.657 56.505 54.840 0.015 0.000 0.744 26 L CB -0.568 41.496 42.059 0.008 0.000 0.895 26 L HN 0.188 nan 8.230 nan 0.000 0.433 27 L N -1.008 120.221 121.223 0.010 0.000 2.265 27 L HA -0.213 4.127 4.340 0.000 0.000 0.215 27 L C 2.331 179.206 176.870 0.009 0.000 1.117 27 L CA 0.786 55.632 54.840 0.009 0.000 0.782 27 L CB -0.537 41.529 42.059 0.012 0.000 0.914 27 L HN 0.273 nan 8.230 nan 0.000 0.441 28 K N 0.097 120.503 120.400 0.011 0.000 2.280 28 K HA -0.146 4.174 4.320 0.000 0.000 0.202 28 K C 2.345 178.950 176.600 0.007 0.000 1.047 28 K CA 1.534 57.826 56.287 0.009 0.000 0.942 28 K CB -0.100 32.406 32.500 0.011 0.000 0.739 28 K HN 0.418 nan 8.250 nan 0.000 0.457 29 S N -0.582 115.123 115.700 0.007 0.000 2.382 29 S HA -0.073 4.398 4.470 0.000 0.000 0.228 29 S C 1.787 176.390 174.600 0.004 0.000 1.027 29 S CA 1.141 59.344 58.200 0.006 0.000 0.991 29 S CB -0.311 62.893 63.200 0.007 0.000 0.823 29 S HN 0.469 nan 8.310 nan 0.000 0.469 30 G N 1.092 109.895 108.800 0.004 0.000 2.241 30 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 30 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 30 G C 0.068 174.969 174.900 0.003 0.000 0.998 30 G CA 0.306 45.408 45.100 0.003 0.000 0.621 30 G HN 0.648 nan 8.290 nan 0.000 0.519 31 K N 1.213 121.615 120.400 0.003 0.000 2.126 31 K HA 0.501 4.821 4.320 0.000 0.000 0.257 31 K C -2.478 174.124 176.600 0.002 0.000 1.007 31 K CA -1.713 54.576 56.287 0.003 0.000 0.928 31 K CB 0.681 33.184 32.500 0.004 0.000 1.013 31 K HN 0.046 nan 8.250 nan 0.000 0.473 32 P HA 0.109 nan 4.420 nan 0.000 0.271 32 P C -0.903 176.397 177.300 -0.001 0.000 1.218 32 P CA -0.155 62.944 63.100 -0.001 0.000 0.780 32 P CB 0.596 32.294 31.700 -0.004 0.000 0.901 33 R N 1.680 122.179 120.500 -0.003 0.000 2.357 33 R HA 0.316 4.656 4.340 0.000 0.000 0.296 33 R C -0.255 176.041 176.300 -0.007 0.000 1.052 33 R CA -0.793 55.305 56.100 -0.003 0.000 0.988 33 R CB 0.285 30.581 30.300 -0.008 0.000 1.025 33 R HN 0.366 nan 8.270 nan 0.000 0.469 34 L N 4.944 126.165 121.223 -0.004 0.000 2.352 34 L HA 0.182 4.522 4.340 0.000 0.000 0.272 34 L C -0.761 176.101 176.870 -0.013 0.000 1.109 34 L CA -0.257 54.578 54.840 -0.010 0.000 0.952 34 L CB 0.901 42.957 42.059 -0.005 0.000 1.314 34 L HN 0.316 nan 8.230 nan 0.000 0.427 35 V N 4.973 124.875 119.914 -0.020 0.000 2.409 35 V HA 0.260 4.380 4.120 0.000 0.000 0.270 35 V C 0.976 177.049 176.094 -0.034 0.000 1.019 35 V CA 0.328 62.612 62.300 -0.026 0.000 1.066 35 V CB -0.070 31.736 31.823 -0.028 0.000 1.021 35 V HN 0.857 nan 8.190 nan 0.000 0.476 36 A N 7.951 130.749 122.820 -0.036 0.000 2.273 36 A HA 0.764 5.085 4.320 0.000 0.000 0.320 36 A C 0.038 177.587 177.584 -0.058 0.000 1.358 36 A CA -0.701 51.307 52.037 -0.048 0.000 0.910 36 A CB 0.299 19.273 19.000 -0.043 0.000 1.159 36 A HN 0.665 nan 8.150 nan 0.000 0.526 37 R N 1.729 122.191 120.500 -0.062 0.000 2.803 37 R HA 0.640 4.980 4.340 0.000 0.000 0.276 37 R C -0.752 175.507 176.300 -0.068 0.000 0.978 37 R CA -0.491 55.573 56.100 -0.060 0.000 0.939 37 R CB 2.121 32.392 30.300 -0.048 0.000 1.179 37 R HN 0.806 nan 8.270 nan 0.000 0.472 38 K N -0.117 120.252 120.400 -0.052 0.000 2.395 38 K HA 0.606 4.926 4.320 0.000 0.000 0.245 38 K C -0.538 176.052 176.600 -0.017 0.000 1.017 38 K CA -0.757 55.504 56.287 -0.043 0.000 0.852 38 K CB 2.289 34.766 32.500 -0.040 0.000 1.311 38 K HN 0.455 nan 8.250 nan 0.000 0.452 39 S N -0.576 115.126 115.700 0.003 0.000 2.651 39 S HA 0.245 4.715 4.470 0.000 0.000 0.279 39 S C 0.073 174.686 174.600 0.021 0.000 1.148 39 S CA -0.695 57.525 58.200 0.032 0.000 0.837 39 S CB 1.182 64.436 63.200 0.091 0.000 1.138 39 S HN 0.639 nan 8.310 nan 0.000 0.478 40 N N 1.428 120.141 118.700 0.022 0.000 2.149 40 N HA -0.015 4.726 4.740 0.000 0.000 0.188 40 N C 1.010 176.509 175.510 -0.018 0.000 1.019 40 N CA 1.371 54.425 53.050 0.005 0.000 0.857 40 N CB -0.113 38.380 38.487 0.010 0.000 0.997 40 N HN 0.543 nan 8.380 nan 0.000 0.426 41 K N -1.419 118.963 120.400 -0.030 0.000 2.365 41 K HA 0.143 4.463 4.320 0.000 0.000 0.195 41 K C 0.238 176.647 176.600 -0.318 0.000 1.079 41 K CA 0.242 56.432 56.287 -0.162 0.000 0.979 41 K CB 0.677 33.069 32.500 -0.179 0.000 0.929 41 K HN 0.195 nan 8.250 nan 0.000 0.523 42 H N -0.633 118.460 119.070 0.038 0.000 2.869 42 H HA 0.479 5.035 4.556 0.000 0.000 0.342 42 H C -1.003 174.264 175.328 -0.102 0.000 1.250 42 H CA -0.795 55.259 56.048 0.009 0.000 1.217 42 H CB 2.153 32.005 29.762 0.150 0.000 1.917 42 H HN -0.313 nan 8.280 nan 0.000 0.586 43 V N 1.365 121.244 119.914 -0.058 0.000 2.668 43 V HA 0.314 4.434 4.120 0.000 0.000 0.304 43 V C -0.238 175.664 176.094 -0.321 0.000 1.071 43 V CA -0.787 61.423 62.300 -0.149 0.000 0.894 43 V CB 2.567 34.347 31.823 -0.071 0.000 1.008 43 V HN 0.641 nan 8.190 nan 0.000 0.425 44 R N 3.425 123.752 120.500 -0.289 0.000 2.711 44 R HA 0.908 5.248 4.340 0.000 0.000 0.284 44 R C -0.882 175.343 176.300 -0.125 0.000 0.968 44 R CA -0.321 55.623 56.100 -0.260 0.000 0.924 44 R CB 2.098 32.254 30.300 -0.240 0.000 1.162 44 R HN 0.877 nan 8.270 nan 0.000 0.465 45 A N 3.752 126.519 122.820 -0.088 0.000 2.411 45 A HA 0.375 4.695 4.320 0.000 0.000 0.285 45 A C -1.352 176.207 177.584 -0.042 0.000 1.129 45 A CA -0.706 51.292 52.037 -0.064 0.000 0.736 45 A CB 1.536 20.493 19.000 -0.073 0.000 1.186 45 A HN 0.764 nan 8.150 nan 0.000 0.445 46 Q N 1.386 121.165 119.800 -0.033 0.000 2.306 46 Q HA 0.571 4.911 4.340 0.000 0.000 0.265 46 Q C -1.095 174.891 176.000 -0.022 0.000 1.022 46 Q CA -0.878 54.911 55.803 -0.022 0.000 0.853 46 Q CB 2.505 31.234 28.738 -0.016 0.000 1.327 46 Q HN 0.547 nan 8.270 nan 0.000 0.449 47 L N 2.979 124.191 121.223 -0.018 0.000 2.297 47 L HA 0.407 4.747 4.340 0.000 0.000 0.277 47 L C -0.935 175.928 176.870 -0.012 0.000 1.040 47 L CA -0.309 54.521 54.840 -0.016 0.000 0.867 47 L CB 1.092 43.141 42.059 -0.018 0.000 1.244 47 L HN 0.456 nan 8.230 nan 0.000 0.433 48 V N 2.689 122.597 119.914 -0.011 0.000 2.481 48 V HA 0.534 4.654 4.120 0.000 0.000 0.286 48 V C 0.568 176.658 176.094 -0.006 0.000 1.042 48 V CA -0.328 61.967 62.300 -0.009 0.000 0.928 48 V CB 1.956 33.773 31.823 -0.012 0.000 0.986 48 V HN 0.702 nan 8.190 nan 0.000 0.462 49 T N 3.698 118.250 114.554 -0.004 0.000 2.942 49 T HA 0.630 4.981 4.350 0.000 0.000 0.289 49 T C -0.849 173.851 174.700 -0.000 0.000 1.044 49 T CA -0.462 61.637 62.100 -0.002 0.000 1.023 49 T CB 1.444 70.311 68.868 -0.002 0.000 1.123 49 T HN 0.356 nan 8.240 nan 0.000 0.512 50 L N 2.033 123.257 121.223 0.002 0.000 2.371 50 L HA 0.706 5.046 4.340 0.000 0.000 0.272 50 L C 0.557 177.430 176.870 0.005 0.000 1.124 50 L CA 0.499 55.341 54.840 0.004 0.000 0.816 50 L CB 0.858 42.921 42.059 0.006 0.000 1.129 50 L HN 0.781 nan 8.230 nan 0.000 0.448 51 G N 3.188 111.992 108.800 0.006 0.000 2.619 51 G HA2 0.537 4.497 3.960 0.000 0.000 0.296 51 G HA3 0.537 4.497 3.960 0.000 0.000 0.296 51 G C -2.294 172.611 174.900 0.008 0.000 1.334 51 G CA -0.805 44.299 45.100 0.006 0.000 0.934 51 G HN 0.486 nan 8.290 nan 0.000 0.476 52 P HA -0.047 nan 4.420 nan 0.000 0.219 52 P C 0.937 178.242 177.300 0.008 0.000 1.146 52 P CA 1.060 64.163 63.100 0.006 0.000 0.808 52 P CB 0.356 32.059 31.700 0.004 0.000 0.779 53 N N -1.838 116.867 118.700 0.008 0.000 2.159 53 N HA 0.258 4.999 4.740 0.000 0.000 0.217 53 N C 0.742 176.259 175.510 0.013 0.000 1.223 53 N CA 0.537 53.593 53.050 0.010 0.000 0.896 53 N CB 1.873 40.365 38.487 0.008 0.000 1.064 53 N HN 0.135 nan 8.380 nan 0.000 0.518 54 G N 0.277 109.085 108.800 0.013 0.000 2.341 54 G HA2 -0.012 3.948 3.960 0.000 0.000 0.293 54 G HA3 -0.012 3.948 3.960 0.000 0.000 0.293 54 G C -1.975 172.931 174.900 0.011 0.000 1.298 54 G CA -0.727 44.382 45.100 0.015 0.000 0.868 54 G HN -0.130 nan 8.290 nan 0.000 0.540 55 D N 0.018 120.423 120.400 0.008 0.000 2.371 55 D HA 0.472 5.112 4.640 0.000 0.000 0.242 55 D C -0.647 175.654 176.300 0.002 0.000 1.218 55 D CA 0.354 54.355 54.000 0.003 0.000 0.945 55 D CB 1.056 41.855 40.800 -0.002 0.000 1.137 55 D HN 0.241 nan 8.370 nan 0.000 0.464 56 D N -0.014 120.386 120.400 0.000 0.000 2.505 56 D HA 0.178 4.818 4.640 0.000 0.000 0.250 56 D C -0.849 175.449 176.300 -0.002 0.000 1.164 56 D CA -0.353 53.646 54.000 -0.000 0.000 0.870 56 D CB 1.309 42.109 40.800 0.000 0.000 1.160 56 D HN 0.004 nan 8.370 nan 0.000 0.549 57 T N 3.615 118.168 114.554 -0.002 0.000 2.739 57 T HA 0.116 4.466 4.350 0.000 0.000 0.298 57 T C 1.646 176.344 174.700 -0.003 0.000 0.929 57 T CA -0.348 61.750 62.100 -0.004 0.000 1.014 57 T CB 0.834 69.701 68.868 -0.002 0.000 0.914 57 T HN 0.141 nan 8.240 nan 0.000 0.509 58 L N 2.678 123.898 121.223 -0.005 0.000 2.209 58 L HA 0.383 4.723 4.340 0.000 0.000 0.207 58 L C 1.264 178.131 176.870 -0.005 0.000 1.094 58 L CA 0.861 55.699 54.840 -0.005 0.000 0.790 58 L CB -0.256 41.799 42.059 -0.006 0.000 0.932 58 L HN 0.745 nan 8.230 nan 0.000 0.447 59 A N -1.580 121.235 122.820 -0.008 0.000 2.491 59 A HA 0.671 4.991 4.320 0.000 0.000 0.293 59 A C -0.355 177.223 177.584 -0.011 0.000 1.047 59 A CA -0.146 51.885 52.037 -0.009 0.000 0.735 59 A CB 1.125 20.116 19.000 -0.015 0.000 1.281 59 A HN 0.047 nan 8.150 nan 0.000 0.398 60 S N 0.733 116.431 115.700 -0.005 0.000 2.745 60 S HA 1.004 5.474 4.470 0.000 0.000 0.306 60 S C -0.311 174.289 174.600 0.001 0.000 1.137 60 S CA -0.264 57.934 58.200 -0.003 0.000 0.900 60 S CB 1.955 65.161 63.200 0.010 0.000 1.176 60 S HN 2.526 nan 8.310 nan 0.000 0.520 61 A N 0.661 123.485 122.820 0.006 0.000 2.565 61 A HA 0.656 4.976 4.320 0.000 0.000 0.298 61 A C -1.501 176.105 177.584 0.037 0.000 1.062 61 A CA -0.551 51.495 52.037 0.015 0.000 0.723 61 A CB 0.961 19.942 19.000 -0.032 0.000 1.282 61 A HN 0.947 nan 8.150 nan 0.000 0.400 62 H N 1.357 120.407 119.070 -0.033 0.000 2.747 62 H HA 0.510 5.066 4.556 0.000 0.000 0.371 62 H C 1.235 176.546 175.328 -0.027 0.000 1.161 62 H CA 0.265 56.287 56.048 -0.042 0.000 1.167 62 H CB 2.513 32.229 29.762 -0.077 0.000 1.732 62 H HN 0.786 nan 8.280 nan 0.000 0.544 63 S N 1.685 117.447 115.700 0.104 0.000 2.447 63 S HA -0.193 4.277 4.470 0.000 0.000 0.233 63 S C 2.007 176.796 174.600 0.315 0.000 1.006 63 S CA 1.184 59.494 58.200 0.184 0.000 0.957 63 S CB -0.304 63.016 63.200 0.200 0.000 0.773 63 S HN 0.615 nan 8.310 nan 0.000 0.507 64 S N 3.509 119.435 115.700 0.377 0.000 2.348 64 S HA -0.212 4.258 4.470 0.000 0.000 0.221 64 S C 1.348 175.999 174.600 0.085 0.000 1.033 64 S CA 1.245 59.493 58.200 0.079 0.000 1.010 64 S CB -1.232 61.733 63.200 -0.392 0.000 0.891 64 S HN 0.792 nan 8.310 nan 0.000 0.442 65 D N 0.685 121.127 120.400 0.070 0.000 2.332 65 D HA 0.121 4.761 4.640 0.000 0.000 0.244 65 D C 1.367 177.773 176.300 0.178 0.000 1.136 65 D CA -0.060 53.992 54.000 0.088 0.000 0.884 65 D CB -0.085 40.760 40.800 0.074 0.000 0.906 65 D HN 0.370 nan 8.370 nan 0.000 0.520 66 L N 0.545 121.862 121.223 0.157 0.000 2.162 66 L HA 0.260 4.600 4.340 0.000 0.000 0.205 66 L C 2.235 179.255 176.870 0.250 0.000 1.086 66 L CA 1.223 56.143 54.840 0.134 0.000 0.778 66 L CB -0.805 41.185 42.059 -0.116 0.000 0.928 66 L HN 0.147 nan 8.230 nan 0.000 0.446 67 A N -0.940 122.031 122.820 0.252 0.000 2.076 67 A HA -0.254 4.066 4.320 0.000 0.000 0.220 67 A C 2.209 179.883 177.584 0.151 0.000 1.160 67 A CA 1.556 53.756 52.037 0.272 0.000 0.653 67 A CB -0.736 18.387 19.000 0.205 0.000 0.801 67 A HN 0.607 nan 8.150 nan 0.000 0.455 68 E N -1.496 118.729 120.200 0.042 0.000 2.401 68 E HA -0.183 4.167 4.350 0.000 0.000 0.199 68 E C 0.270 176.620 176.600 -0.417 0.000 1.023 68 E CA 0.895 57.166 56.400 -0.216 0.000 0.859 68 E CB -0.089 29.396 29.700 -0.359 0.000 0.780 68 E HN 0.832 nan 8.360 nan 0.000 0.523 69 Y N -1.141 119.218 120.300 0.097 0.000 2.612 69 Y HA 0.346 4.896 4.550 0.000 0.000 0.250 69 Y C 0.679 176.675 175.900 0.159 0.000 1.175 69 Y CA 0.141 58.300 58.100 0.099 0.000 1.205 69 Y CB 1.729 40.229 38.460 0.067 0.000 1.201 69 Y HN 0.066 nan 8.280 nan 0.000 0.532 70 G N 0.354 109.328 108.800 0.290 0.000 2.919 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.225 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.225 70 G C -0.910 174.315 174.900 0.542 0.000 1.117 70 G CA -0.680 44.621 45.100 0.334 0.000 1.033 70 G HN 0.327 nan 8.290 nan 0.000 0.532 71 W N 1.949 123.344 121.300 0.159 0.000 2.463 71 W HA 0.570 5.230 4.660 0.000 0.000 0.316 71 W C 0.070 176.548 176.519 -0.068 0.000 1.004 71 W CA -0.701 56.634 57.345 -0.018 0.000 1.309 71 W CB 1.481 30.911 29.460 -0.050 0.000 1.288 71 W HN 0.379 nan 8.180 nan 0.000 0.423 72 E N 3.317 123.271 120.200 -0.410 0.000 2.481 72 E HA 0.212 4.562 4.350 0.000 0.000 0.198 72 E C 0.748 176.697 176.600 -1.086 0.000 1.027 72 E CA 0.086 56.245 56.400 -0.401 0.000 0.900 72 E CB 0.559 30.302 29.700 0.073 0.000 0.993 72 E HN 0.359 nan 8.360 nan 0.000 0.482 73 A N 1.453 123.186 122.820 -1.812 0.000 2.246 73 A HA 0.495 4.815 4.320 0.000 0.000 0.291 73 A C -2.269 174.824 177.584 -0.818 0.000 1.103 73 A CA -1.246 49.744 52.037 -1.745 0.000 0.844 73 A CB 0.074 17.949 19.000 -1.875 0.000 1.136 73 A HN 0.011 nan 8.150 nan 0.000 0.500 74 P HA 0.178 nan 4.420 nan 0.000 0.280 74 P C 0.526 177.859 177.300 0.055 0.000 1.278 74 P CA 0.792 63.737 63.100 -0.258 0.000 0.787 74 P CB 0.322 31.841 31.700 -0.301 0.000 1.163 75 T N -5.847 108.705 114.554 -0.004 0.000 3.209 75 T HA 0.345 4.695 4.350 0.000 0.000 0.295 75 T C 0.877 175.574 174.700 -0.006 0.000 0.977 75 T CA -0.096 62.042 62.100 0.064 0.000 0.922 75 T CB -0.586 68.308 68.868 0.044 0.000 1.152 75 T HN 0.433 nan 8.240 nan 0.000 0.527 76 G N 1.971 110.764 108.800 -0.013 0.000 4.044 76 G HA2 0.438 4.398 3.960 0.000 0.000 0.297 76 G HA3 0.438 4.398 3.960 0.000 0.000 0.297 76 G C -0.159 174.771 174.900 0.050 0.000 1.101 76 G CA -0.723 44.375 45.100 -0.003 0.000 0.884 76 G HN 0.630 nan 8.290 nan 0.000 0.538 77 N N -1.617 117.141 118.700 0.097 0.000 2.890 77 N HA 0.452 5.192 4.740 0.000 0.000 0.317 77 N C 1.361 176.957 175.510 0.143 0.000 1.355 77 N CA -1.014 52.119 53.050 0.138 0.000 0.803 77 N CB 0.700 39.292 38.487 0.176 0.000 1.465 77 N HN -0.256 nan 8.380 nan 0.000 0.591 78 M N -0.912 118.791 119.600 0.172 0.000 2.065 78 M HA -0.007 4.473 4.480 0.000 0.000 0.259 78 M C -0.886 175.495 176.300 0.135 0.000 1.069 78 M CA 1.780 57.159 55.300 0.131 0.000 1.110 78 M CB -2.311 30.351 32.600 0.103 0.000 1.328 78 M HN 0.476 nan 8.290 nan 0.000 0.405 79 P HA -0.088 nan 4.420 nan 0.000 0.217 79 P C 1.921 179.367 177.300 0.243 0.000 1.150 79 P CA 1.437 64.677 63.100 0.235 0.000 0.832 79 P CB -0.051 31.892 31.700 0.406 0.000 0.787 80 S N -0.756 115.035 115.700 0.152 0.000 2.343 80 S HA -0.196 4.274 4.470 0.000 0.000 0.219 80 S C 2.003 176.591 174.600 -0.021 0.000 1.033 80 S CA 1.570 59.744 58.200 -0.043 0.000 1.014 80 S CB -1.163 62.096 63.200 0.098 0.000 0.915 80 S HN 0.061 nan 8.310 nan 0.000 0.435 81 A N 0.392 123.247 122.820 0.059 0.000 1.873 81 A HA -0.146 4.174 4.320 0.000 0.000 0.218 81 A C 2.049 179.677 177.584 0.073 0.000 1.193 81 A CA 2.053 54.118 52.037 0.045 0.000 0.629 81 A CB -1.468 17.567 19.000 0.058 0.000 0.826 81 A HN 0.802 nan 8.150 nan 0.000 0.447 82 Y N 0.517 120.857 120.300 0.067 0.000 2.070 82 Y HA -0.237 4.313 4.550 0.000 0.000 0.280 82 Y C 2.045 177.983 175.900 0.064 0.000 1.148 82 Y CA 2.173 60.350 58.100 0.129 0.000 1.125 82 Y CB -0.400 38.234 38.460 0.290 0.000 0.975 82 Y HN 0.221 nan 8.280 nan 0.000 0.492 83 L N -0.540 120.833 121.223 0.251 0.000 2.079 83 L HA -0.277 4.063 4.340 0.000 0.000 0.210 83 L C 2.366 179.132 176.870 -0.172 0.000 1.081 83 L CA 1.886 56.715 54.840 -0.019 0.000 0.752 83 L CB -0.992 40.939 42.059 -0.214 0.000 0.896 83 L HN 0.288 nan 8.230 nan 0.000 0.433 84 T N -0.413 114.050 114.554 -0.151 0.000 2.746 84 T HA -0.132 4.218 4.350 0.000 0.000 0.267 84 T C 1.853 176.464 174.700 -0.149 0.000 1.039 84 T CA 1.363 63.380 62.100 -0.140 0.000 1.142 84 T CB -0.541 68.261 68.868 -0.110 0.000 0.866 84 T HN 0.580 nan 8.240 nan 0.000 0.444 85 G N 1.401 110.096 108.800 -0.175 0.000 2.418 85 G HA2 -0.137 3.823 3.960 0.000 0.000 0.217 85 G HA3 -0.137 3.823 3.960 0.000 0.000 0.217 85 G C 1.521 176.283 174.900 -0.230 0.000 1.158 85 G CA 0.725 45.711 45.100 -0.191 0.000 0.771 85 G HN 0.424 nan 8.290 nan 0.000 0.545 86 L N 0.095 121.124 121.223 -0.323 0.000 2.083 86 L HA 0.070 4.410 4.340 0.000 0.000 0.209 86 L C 2.487 179.242 176.870 -0.193 0.000 1.083 86 L CA 1.489 56.162 54.840 -0.279 0.000 0.752 86 L CB -0.514 41.370 42.059 -0.290 0.000 0.899 86 L HN 0.191 nan 8.230 nan 0.000 0.433 87 L N -0.149 120.957 121.223 -0.195 0.000 2.027 87 L HA -0.037 4.303 4.340 0.000 0.000 0.206 87 L C 2.530 179.321 176.870 -0.131 0.000 1.074 87 L CA 2.095 56.822 54.840 -0.188 0.000 0.745 87 L CB -1.183 40.757 42.059 -0.198 0.000 0.898 87 L HN 0.275 nan 8.230 nan 0.000 0.433 88 A N -0.541 122.212 122.820 -0.111 0.000 1.902 88 A HA -0.091 4.229 4.320 0.000 0.000 0.217 88 A C 2.347 179.885 177.584 -0.077 0.000 1.181 88 A CA 1.618 53.608 52.037 -0.079 0.000 0.623 88 A CB -1.642 17.315 19.000 -0.073 0.000 0.818 88 A HN 0.534 nan 8.150 nan 0.000 0.443 89 G N -0.270 108.472 108.800 -0.097 0.000 2.442 89 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 89 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 89 G C 1.562 176.418 174.900 -0.073 0.000 1.141 89 G CA 1.099 46.148 45.100 -0.085 0.000 0.763 89 G HN 0.438 nan 8.290 nan 0.000 0.554 90 L N -0.472 120.700 121.223 -0.085 0.000 2.056 90 L HA 0.003 4.343 4.340 0.000 0.000 0.207 90 L C 3.162 180.000 176.870 -0.053 0.000 1.078 90 L CA 0.919 55.716 54.840 -0.072 0.000 0.749 90 L CB -0.292 41.711 42.059 -0.094 0.000 0.901 90 L HN 0.127 nan 8.230 nan 0.000 0.433 91 R N -0.208 120.261 120.500 -0.053 0.000 2.120 91 R HA -0.129 4.211 4.340 0.000 0.000 0.234 91 R C 2.390 178.674 176.300 -0.025 0.000 1.123 91 R CA 1.197 57.278 56.100 -0.032 0.000 0.975 91 R CB -0.434 29.851 30.300 -0.024 0.000 0.866 91 R HN 0.362 nan 8.270 nan 0.000 0.446 92 A N 0.879 123.680 122.820 -0.031 0.000 1.873 92 A HA -0.166 4.155 4.320 0.000 0.000 0.215 92 A C 2.032 179.603 177.584 -0.022 0.000 1.186 92 A CA 0.979 53.001 52.037 -0.025 0.000 0.616 92 A CB -0.271 18.711 19.000 -0.030 0.000 0.823 92 A HN 0.177 nan 8.150 nan 0.000 0.442 93 Q N -0.448 119.336 119.800 -0.027 0.000 2.135 93 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 93 Q C 1.940 177.930 176.000 -0.016 0.000 0.981 93 Q CA 1.406 57.196 55.803 -0.022 0.000 0.856 93 Q CB -0.326 28.396 28.738 -0.026 0.000 0.902 93 Q HN 0.629 nan 8.270 nan 0.000 0.425 94 E N 0.269 120.459 120.200 -0.016 0.000 2.077 94 E HA -0.100 4.250 4.350 0.000 0.000 0.193 94 E C 1.584 178.180 176.600 -0.007 0.000 0.989 94 E CA 1.069 57.463 56.400 -0.010 0.000 0.800 94 E CB -0.053 29.642 29.700 -0.008 0.000 0.746 94 E HN 0.291 nan 8.360 nan 0.000 0.452 95 A N -0.567 122.248 122.820 -0.008 0.000 2.235 95 A HA 0.215 4.535 4.320 0.000 0.000 0.208 95 A C 1.626 179.206 177.584 -0.006 0.000 1.172 95 A CA 1.289 53.322 52.037 -0.006 0.000 0.786 95 A CB -0.189 18.807 19.000 -0.006 0.000 0.804 95 A HN 0.317 nan 8.150 nan 0.000 0.479 96 G N -1.968 106.827 108.800 -0.007 0.000 2.176 96 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 96 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 96 G C 0.212 175.108 174.900 -0.007 0.000 0.986 96 G CA 0.000 45.097 45.100 -0.006 0.000 0.643 96 G HN 0.741 nan 8.290 nan 0.000 0.522 97 V N 1.111 121.019 119.914 -0.009 0.000 2.529 97 V HA 0.306 4.426 4.120 0.000 0.000 0.292 97 V C 1.228 177.316 176.094 -0.010 0.000 1.028 97 V CA 1.190 63.484 62.300 -0.009 0.000 1.074 97 V CB 1.336 33.152 31.823 -0.012 0.000 0.958 97 V HN 0.486 nan 8.190 nan 0.000 0.481 98 E N 2.717 122.913 120.200 -0.008 0.000 2.453 98 E HA 0.147 4.497 4.350 0.000 0.000 0.211 98 E C 0.241 176.838 176.600 -0.005 0.000 0.897 98 E CA 0.091 56.487 56.400 -0.007 0.000 1.063 98 E CB 0.906 30.603 29.700 -0.005 0.000 1.080 98 E HN 0.936 nan 8.360 nan 0.000 0.512 99 E N 0.100 120.298 120.200 -0.003 0.000 2.408 99 E HA 0.786 5.136 4.350 0.000 0.000 0.275 99 E C -1.179 175.423 176.600 0.002 0.000 0.935 99 E CA -1.201 55.200 56.400 0.002 0.000 0.775 99 E CB 2.453 32.156 29.700 0.004 0.000 1.277 99 E HN 0.001 nan 8.360 nan 0.000 0.455 100 A N 0.463 123.288 122.820 0.007 0.000 2.586 100 A HA 0.598 4.918 4.320 0.000 0.000 0.291 100 A C -1.294 176.301 177.584 0.017 0.000 1.062 100 A CA -0.393 51.648 52.037 0.008 0.000 0.666 100 A CB 1.390 20.390 19.000 0.001 0.000 1.281 100 A HN 0.923 nan 8.150 nan 0.000 0.421 101 V N -1.087 118.838 119.914 0.017 0.000 2.628 101 V HA 0.802 4.922 4.120 0.000 0.000 0.306 101 V C -0.262 175.851 176.094 0.030 0.000 1.045 101 V CA -0.885 61.431 62.300 0.026 0.000 0.905 101 V CB 1.335 33.171 31.823 0.021 0.000 0.997 101 V HN 1.258 nan 8.190 nan 0.000 0.436 102 L N 3.485 124.738 121.223 0.050 0.000 2.433 102 L HA 0.475 4.815 4.340 0.000 0.000 0.275 102 L C -0.129 176.768 176.870 0.046 0.000 1.128 102 L CA 0.820 55.695 54.840 0.059 0.000 0.875 102 L CB 0.250 42.376 42.059 0.111 0.000 1.171 102 L HN 0.948 nan 8.230 nan 0.000 0.463 103 D N 5.157 125.570 120.400 0.021 0.000 2.349 103 D HA 0.194 4.834 4.640 0.000 0.000 0.232 103 D C 0.571 176.865 176.300 -0.009 0.000 1.071 103 D CA -0.338 53.664 54.000 0.004 0.000 0.832 103 D CB 0.947 41.741 40.800 -0.011 0.000 1.086 103 D HN 0.602 nan 8.370 nan 0.000 0.504 104 I N 1.158 121.719 120.570 -0.014 0.000 3.976 104 I HA 0.438 4.608 4.170 0.000 0.000 0.337 104 I C 1.108 177.194 176.117 -0.051 0.000 1.359 104 I CA -0.264 61.009 61.300 -0.045 0.000 1.098 104 I CB 0.090 38.044 38.000 -0.076 0.000 1.027 104 I HN 0.457 nan 8.210 nan 0.000 0.394 105 G N 3.016 111.791 108.800 -0.042 0.000 2.611 105 G HA2 -0.342 3.618 3.960 0.000 0.000 0.301 105 G HA3 -0.342 3.618 3.960 0.000 0.000 0.301 105 G C 0.364 175.239 174.900 -0.042 0.000 1.233 105 G CA 0.624 45.695 45.100 -0.048 0.000 0.993 105 G HN 0.384 nan 8.290 nan 0.000 0.553 106 L N 1.440 122.638 121.223 -0.041 0.000 2.629 106 L HA 0.235 4.575 4.340 0.000 0.000 0.230 106 L C 1.048 177.894 176.870 -0.040 0.000 1.151 106 L CA -0.159 54.661 54.840 -0.033 0.000 0.924 106 L CB -0.592 41.452 42.059 -0.025 0.000 1.137 106 L HN 0.321 nan 8.230 nan 0.000 0.457 107 N N -0.731 117.935 118.700 -0.057 0.000 2.467 107 N HA 0.152 4.892 4.740 0.000 0.000 0.262 107 N C -0.152 175.306 175.510 -0.086 0.000 1.234 107 N CA 0.008 53.011 53.050 -0.078 0.000 0.952 107 N CB 0.854 39.277 38.487 -0.108 0.000 1.158 107 N HN -0.069 nan 8.380 nan 0.000 0.463 108 S N 1.240 116.883 115.700 -0.096 0.000 2.525 108 S HA 0.265 4.735 4.470 0.000 0.000 0.278 108 S C -2.141 172.371 174.600 -0.146 0.000 1.234 108 S CA -0.970 57.179 58.200 -0.084 0.000 1.058 108 S CB 1.190 64.358 63.200 -0.053 0.000 0.983 108 S HN 0.419 nan 8.310 nan 0.000 0.495 109 P HA 0.120 nan 4.420 nan 0.000 0.261 109 P C -0.517 176.857 177.300 0.123 0.000 1.650 109 P CA 0.010 63.116 63.100 0.010 0.000 0.846 109 P CB -0.702 31.108 31.700 0.182 0.000 1.758 110 T N 2.441 116.976 114.554 -0.030 0.000 2.870 110 T HA 0.178 4.528 4.350 0.000 0.000 0.300 110 T C -2.244 172.585 174.700 0.216 0.000 0.989 110 T CA -1.104 61.034 62.100 0.063 0.000 1.139 110 T CB -0.011 68.848 68.868 -0.014 0.000 0.920 110 T HN 0.012 nan 8.240 nan 0.000 0.537 111 P HA 0.186 nan 4.420 nan 0.000 0.264 111 P C 0.988 178.409 177.300 0.202 0.000 1.193 111 P CA 0.714 63.969 63.100 0.260 0.000 0.763 111 P CB 0.310 32.082 31.700 0.120 0.000 0.810 112 G N 1.759 110.719 108.800 0.266 0.000 2.155 112 G HA2 -0.261 3.699 3.960 0.000 0.000 0.257 112 G HA3 -0.261 3.699 3.960 0.000 0.000 0.257 112 G C 0.552 175.515 174.900 0.105 0.000 0.983 112 G CA 0.200 45.392 45.100 0.154 0.000 0.676 112 G HN 0.552 nan 8.290 nan 0.000 0.528 113 S N -0.711 115.050 115.700 0.101 0.000 2.617 113 S HA 0.340 4.810 4.470 0.000 0.000 0.255 113 S C 1.619 176.202 174.600 -0.029 0.000 1.318 113 S CA 0.392 58.561 58.200 -0.051 0.000 0.978 113 S CB 0.889 63.957 63.200 -0.219 0.000 0.961 113 S HN 0.421 nan 8.310 nan 0.000 0.582 114 K N 0.587 120.951 120.400 -0.059 0.000 2.155 114 K HA -0.062 4.258 4.320 0.000 0.000 0.203 114 K C 2.002 178.580 176.600 -0.036 0.000 1.052 114 K CA 1.106 57.382 56.287 -0.018 0.000 0.948 114 K CB -0.451 32.039 32.500 -0.016 0.000 0.728 114 K HN 0.548 nan 8.250 nan 0.000 0.448 115 V N -1.400 118.430 119.914 -0.141 0.000 2.515 115 V HA -0.180 3.941 4.120 0.000 0.000 0.250 115 V C 1.850 177.927 176.094 -0.029 0.000 1.058 115 V CA 1.408 63.621 62.300 -0.146 0.000 1.064 115 V CB -0.926 30.745 31.823 -0.253 0.000 0.675 115 V HN 0.159 nan 8.190 nan 0.000 0.461 116 F N 0.977 120.937 119.950 0.016 0.000 2.293 116 F HA 0.204 4.732 4.527 0.000 0.000 0.297 116 F C 2.736 178.563 175.800 0.045 0.000 1.089 116 F CA 0.646 58.662 58.000 0.027 0.000 1.377 116 F CB -0.258 38.762 39.000 0.033 0.000 1.051 116 F HN 0.254 nan 8.300 nan 0.000 0.511 117 A N 0.925 123.883 122.820 0.230 0.000 1.898 117 A HA -0.144 4.176 4.320 0.000 0.000 0.216 117 A C 2.100 179.768 177.584 0.139 0.000 1.181 117 A CA 1.284 53.458 52.037 0.228 0.000 0.620 117 A CB -0.956 18.165 19.000 0.200 0.000 0.819 117 A HN 0.360 nan 8.150 nan 0.000 0.442 118 I N -0.518 120.089 120.570 0.062 0.000 2.208 118 I HA -0.340 3.830 4.170 0.000 0.000 0.245 118 I C 2.840 178.930 176.117 -0.044 0.000 1.097 118 I CA 1.974 63.259 61.300 -0.025 0.000 1.363 118 I CB -0.460 37.522 38.000 -0.029 0.000 1.051 118 I HN 0.561 nan 8.210 nan 0.000 0.413 119 Q N 1.131 120.952 119.800 0.035 0.000 2.061 119 Q HA -0.297 4.043 4.340 0.000 0.000 0.204 119 Q C 2.181 178.158 176.000 -0.037 0.000 0.984 119 Q CA 2.073 57.893 55.803 0.029 0.000 0.846 119 Q CB -0.120 28.696 28.738 0.129 0.000 0.902 119 Q HN 0.487 nan 8.270 nan 0.000 0.421 120 E N -0.983 119.221 120.200 0.007 0.000 2.110 120 E HA -0.169 4.181 4.350 0.000 0.000 0.193 120 E C 1.805 178.335 176.600 -0.118 0.000 0.988 120 E CA 1.084 57.483 56.400 -0.003 0.000 0.804 120 E CB -0.280 29.535 29.700 0.191 0.000 0.745 120 E HN 0.544 nan 8.360 nan 0.000 0.458 121 G N 0.689 109.264 108.800 -0.374 0.000 2.421 121 G HA2 -0.253 3.708 3.960 0.000 0.000 0.216 121 G HA3 -0.253 3.708 3.960 0.000 0.000 0.216 121 G C 1.651 176.328 174.900 -0.371 0.000 1.171 121 G CA 0.895 45.516 45.100 -0.798 0.000 0.775 121 G HN 0.405 nan 8.290 nan 0.000 0.543 122 A N 0.797 123.476 122.820 -0.234 0.000 1.902 122 A HA 0.041 4.361 4.320 0.000 0.000 0.217 122 A C 2.405 179.917 177.584 -0.119 0.000 1.181 122 A CA 1.314 53.262 52.037 -0.149 0.000 0.623 122 A CB -0.372 18.568 19.000 -0.101 0.000 0.818 122 A HN 0.384 nan 8.150 nan 0.000 0.443 123 I N -0.119 120.376 120.570 -0.125 0.000 2.208 123 I HA -0.246 3.925 4.170 0.000 0.000 0.245 123 I C 1.704 177.761 176.117 -0.101 0.000 1.097 123 I CA 1.522 62.749 61.300 -0.122 0.000 1.363 123 I CB -0.471 37.398 38.000 -0.218 0.000 1.051 123 I HN 0.220 nan 8.210 nan 0.000 0.413 124 D N 1.032 121.373 120.400 -0.100 0.000 2.219 124 D HA -0.079 4.561 4.640 0.000 0.000 0.205 124 D C 2.106 178.375 176.300 -0.051 0.000 0.970 124 D CA 1.192 55.160 54.000 -0.054 0.000 0.851 124 D CB -0.027 40.788 40.800 0.024 0.000 0.943 124 D HN 0.331 nan 8.370 nan 0.000 0.488 125 A N -0.381 122.391 122.820 -0.080 0.000 2.239 125 A HA 0.330 4.651 4.320 0.000 0.000 0.209 125 A C 1.749 179.302 177.584 -0.052 0.000 1.171 125 A CA 1.296 53.290 52.037 -0.071 0.000 0.768 125 A CB -0.158 18.785 19.000 -0.095 0.000 0.790 125 A HN 0.273 nan 8.150 nan 0.000 0.478 126 G N -2.485 106.286 108.800 -0.048 0.000 2.168 126 G HA2 -0.116 3.844 3.960 0.000 0.000 0.197 126 G HA3 -0.116 3.844 3.960 0.000 0.000 0.197 126 G C -0.180 174.703 174.900 -0.029 0.000 0.997 126 G CA 0.019 45.099 45.100 -0.034 0.000 0.658 126 G HN 0.367 nan 8.290 nan 0.000 0.513 127 L N 2.167 123.369 121.223 -0.036 0.000 2.326 127 L HA 0.469 4.809 4.340 0.000 0.000 0.278 127 L C -0.112 176.752 176.870 -0.010 0.000 1.092 127 L CA -0.579 54.246 54.840 -0.025 0.000 0.810 127 L CB 1.052 43.091 42.059 -0.033 0.000 1.153 127 L HN 0.121 nan 8.230 nan 0.000 0.439 128 D N 6.213 126.616 120.400 0.005 0.000 2.393 128 D HA 0.306 4.946 4.640 0.000 0.000 0.232 128 D C -0.400 175.924 176.300 0.041 0.000 1.192 128 D CA 0.259 54.275 54.000 0.028 0.000 0.882 128 D CB 0.817 41.630 40.800 0.021 0.000 1.038 128 D HN 0.302 nan 8.370 nan 0.000 0.499 129 I N 3.052 123.669 120.570 0.079 0.000 2.466 129 I HA 0.206 4.376 4.170 0.000 0.000 0.289 129 I C -2.416 173.804 176.117 0.171 0.000 1.026 129 I CA -2.329 59.025 61.300 0.091 0.000 1.078 129 I CB 2.363 40.400 38.000 0.061 0.000 1.249 129 I HN -0.114 nan 8.210 nan 0.000 0.429 130 P HA 0.031 nan 4.420 nan 0.000 0.261 130 P C -1.001 176.331 177.300 0.053 0.000 1.203 130 P CA 0.642 63.753 63.100 0.018 0.000 0.767 130 P CB 0.057 31.756 31.700 -0.002 0.000 0.785 131 H N 1.613 120.658 119.070 -0.042 0.000 2.931 131 H HA 0.580 5.136 4.556 0.000 0.000 0.331 131 H C -1.231 174.040 175.328 -0.095 0.000 1.273 131 H CA -1.043 54.961 56.048 -0.073 0.000 1.171 131 H CB 1.541 31.263 29.762 -0.066 0.000 1.898 131 H HN 0.103 nan 8.280 nan 0.000 0.562 132 N N 0.487 119.175 118.700 -0.019 0.000 2.581 132 N HA 0.109 4.849 4.740 0.000 0.000 0.279 132 N C -0.087 175.407 175.510 -0.028 0.000 1.124 132 N CA -0.306 52.693 53.050 -0.084 0.000 0.833 132 N CB 1.164 39.566 38.487 -0.142 0.000 1.338 132 N HN 0.513 nan 8.380 nan 0.000 0.533 133 D N 1.150 121.589 120.400 0.064 0.000 2.149 133 D HA -0.227 4.414 4.640 0.000 0.000 0.194 133 D C 0.177 176.468 176.300 -0.015 0.000 1.001 133 D CA 1.681 55.708 54.000 0.046 0.000 0.849 133 D CB 0.087 40.918 40.800 0.053 0.000 0.939 133 D HN 0.771 nan 8.370 nan 0.000 0.449 134 D N -0.324 120.057 120.400 -0.033 0.000 2.344 134 D HA -0.005 4.635 4.640 0.000 0.000 0.242 134 D C 1.095 177.362 176.300 -0.055 0.000 1.159 134 D CA -0.023 53.958 54.000 -0.032 0.000 0.859 134 D CB 0.405 41.192 40.800 -0.023 0.000 0.925 134 D HN 0.038 nan 8.370 nan 0.000 0.510 135 V N -0.266 119.577 119.914 -0.117 0.000 3.556 135 V HA 0.234 4.354 4.120 0.000 0.000 0.287 135 V C 0.098 176.099 176.094 -0.154 0.000 1.422 135 V CA -0.159 62.027 62.300 -0.191 0.000 1.038 135 V CB 0.113 31.679 31.823 -0.429 0.000 0.850 135 V HN 0.217 nan 8.190 nan 0.000 0.437 136 L N 1.355 122.528 121.223 -0.083 0.000 2.375 136 L HA 0.671 5.011 4.340 0.000 0.000 0.271 136 L C 0.766 177.685 176.870 0.081 0.000 1.107 136 L CA -0.122 54.741 54.840 0.039 0.000 0.806 136 L CB 1.129 43.212 42.059 0.042 0.000 1.146 136 L HN 0.192 nan 8.230 nan 0.000 0.447 137 A N 1.990 124.880 122.820 0.117 0.000 2.448 137 A HA 0.098 4.418 4.320 0.000 0.000 0.239 137 A C -0.006 177.634 177.584 0.093 0.000 1.080 137 A CA -0.465 51.616 52.037 0.074 0.000 0.779 137 A CB 0.030 19.050 19.000 0.034 0.000 1.026 137 A HN 0.845 nan 8.150 nan 0.000 0.499 138 D N 1.128 121.566 120.400 0.064 0.000 2.389 138 D HA -0.113 4.527 4.640 0.000 0.000 0.247 138 D C 1.086 177.481 176.300 0.159 0.000 1.128 138 D CA -0.487 53.575 54.000 0.104 0.000 0.884 138 D CB 0.417 41.257 40.800 0.065 0.000 1.194 138 D HN 0.819 nan 8.370 nan 0.000 0.441 139 W N 2.416 123.690 121.300 -0.044 0.000 2.235 139 W HA -0.366 4.294 4.660 0.000 0.000 0.330 139 W C 1.648 178.098 176.519 -0.115 0.000 1.329 139 W CA 1.166 58.469 57.345 -0.071 0.000 1.337 139 W CB 0.110 29.548 29.460 -0.037 0.000 1.115 139 W HN 0.492 nan 8.180 nan 0.000 0.491 140 Q N -0.199 119.536 119.800 -0.108 0.000 2.084 140 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 140 Q C 2.167 178.015 176.000 -0.254 0.000 0.978 140 Q CA 1.795 57.451 55.803 -0.246 0.000 0.844 140 Q CB -0.826 27.859 28.738 -0.088 0.000 0.898 140 Q HN 0.482 nan 8.270 nan 0.000 0.426 141 R N 0.116 120.523 120.500 -0.155 0.000 2.148 141 R HA -0.082 4.258 4.340 0.000 0.000 0.227 141 R C 1.839 178.013 176.300 -0.210 0.000 1.103 141 R CA 1.473 57.489 56.100 -0.140 0.000 0.983 141 R CB 0.094 30.265 30.300 -0.215 0.000 0.874 141 R HN 0.183 nan 8.270 nan 0.000 0.451 142 T N 0.298 114.655 114.554 -0.328 0.000 2.777 142 T HA -0.059 4.291 4.350 0.000 0.000 0.266 142 T C 1.715 175.835 174.700 -0.967 0.000 1.040 142 T CA 1.036 62.862 62.100 -0.456 0.000 1.141 142 T CB -0.132 68.502 68.868 -0.390 0.000 0.868 142 T HN 0.328 nan 8.240 nan 0.000 0.444 143 R N 0.463 120.211 120.500 -1.255 0.000 2.152 143 R HA 0.053 4.393 4.340 0.000 0.000 0.232 143 R C 1.564 177.492 176.300 -0.620 0.000 1.117 143 R CA 0.862 56.092 56.100 -1.451 0.000 0.981 143 R CB -0.159 29.597 30.300 -0.906 0.000 0.870 143 R HN 0.531 nan 8.270 nan 0.000 0.451 144 G N -1.026 107.599 108.800 -0.292 0.000 2.215 144 G HA2 -0.207 3.754 3.960 0.000 0.000 0.198 144 G HA3 -0.207 3.754 3.960 0.000 0.000 0.198 144 G C 0.543 175.394 174.900 -0.082 0.000 1.047 144 G CA 0.092 45.155 45.100 -0.062 0.000 0.747 144 G HN 0.405 nan 8.290 nan 0.000 0.495 145 A N 0.402 123.208 122.820 -0.023 0.000 1.970 145 A HA 0.131 4.451 4.320 0.000 0.000 0.216 145 A C 2.044 179.632 177.584 0.007 0.000 1.170 145 A CA 1.999 54.018 52.037 -0.030 0.000 0.645 145 A CB -0.595 18.380 19.000 -0.042 0.000 0.816 145 A HN 1.230 nan 8.150 nan 0.000 0.447 146 H N -0.676 118.359 119.070 -0.059 0.000 2.456 146 H HA 0.002 4.558 4.556 0.000 0.000 0.296 146 H C 1.809 177.139 175.328 0.003 0.000 1.079 146 H CA 1.398 57.424 56.048 -0.037 0.000 1.322 146 H CB -0.648 29.081 29.762 -0.055 0.000 1.388 146 H HN 0.497 nan 8.280 nan 0.000 0.538 147 I N 0.612 120.868 120.570 -0.524 0.000 2.703 147 I HA -0.003 4.168 4.170 0.000 0.000 0.259 147 I C 2.494 178.539 176.117 -0.120 0.000 1.151 147 I CA 0.851 61.968 61.300 -0.304 0.000 1.470 147 I CB -0.289 37.497 38.000 -0.357 0.000 1.112 147 I HN 0.273 nan 8.210 nan 0.000 0.437 148 A N 0.549 123.297 122.820 -0.120 0.000 1.898 148 A HA -0.199 4.122 4.320 0.000 0.000 0.216 148 A C 2.056 179.609 177.584 -0.052 0.000 1.181 148 A CA 1.551 53.532 52.037 -0.093 0.000 0.620 148 A CB -0.568 18.389 19.000 -0.073 0.000 0.819 148 A HN 0.532 nan 8.150 nan 0.000 0.442 149 E N -1.792 118.401 120.200 -0.012 0.000 2.347 149 E HA -0.149 4.201 4.350 0.000 0.000 0.196 149 E C 1.633 178.284 176.600 0.085 0.000 1.008 149 E CA 0.835 57.248 56.400 0.022 0.000 0.852 149 E CB -0.170 29.549 29.700 0.031 0.000 0.783 149 E HN 0.756 nan 8.360 nan 0.000 0.505 150 Y N 1.689 121.940 120.300 -0.081 0.000 2.286 150 Y HA -0.098 4.452 4.550 0.000 0.000 0.293 150 Y C 1.811 177.662 175.900 -0.082 0.000 1.124 150 Y CA 0.895 58.953 58.100 -0.070 0.000 1.178 150 Y CB 0.042 38.455 38.460 -0.079 0.000 1.010 150 Y HN -0.048 nan 8.280 nan 0.000 0.536 151 D N -0.155 120.169 120.400 -0.127 0.000 2.312 151 D HA -0.158 4.482 4.640 0.000 0.000 0.211 151 D C 1.601 177.810 176.300 -0.153 0.000 0.964 151 D CA 0.726 54.589 54.000 -0.228 0.000 0.877 151 D CB 0.213 40.870 40.800 -0.237 0.000 0.924 151 D HN 0.390 nan 8.370 nan 0.000 0.515 152 E N 0.705 120.853 120.200 -0.086 0.000 2.110 152 E HA -0.127 4.223 4.350 0.000 0.000 0.193 152 E C 0.682 177.246 176.600 -0.059 0.000 0.988 152 E CA 0.881 57.245 56.400 -0.060 0.000 0.804 152 E CB -0.103 29.581 29.700 -0.027 0.000 0.745 152 E HN 0.308 nan 8.360 nan 0.000 0.458 153 Q N 0.580 120.344 119.800 -0.060 0.000 3.254 153 Q HA 0.077 4.417 4.340 0.000 0.000 0.315 153 Q C 0.251 176.177 176.000 -0.123 0.000 1.405 153 Q CA -0.548 55.220 55.803 -0.058 0.000 0.966 153 Q CB 0.265 29.000 28.738 -0.004 0.000 1.706 153 Q HN 0.206 nan 8.270 nan 0.000 0.525 154 L N 0.865 122.023 121.223 -0.110 0.000 2.155 154 L HA -0.128 4.213 4.340 0.000 0.000 0.229 154 L C 1.526 178.338 176.870 -0.096 0.000 1.132 154 L CA 2.169 56.937 54.840 -0.120 0.000 2.343 154 L CB -0.241 41.760 42.059 -0.098 0.000 2.063 154 L HN 0.709 nan 8.230 nan 0.000 0.980 155 E N -1.849 118.309 120.200 -0.071 0.000 4.851 155 E HA -0.258 4.092 4.350 0.000 0.000 0.236 155 E C -0.402 176.166 176.600 -0.054 0.000 0.875 155 E CA 1.437 57.805 56.400 -0.053 0.000 1.939 155 E CB -0.858 28.815 29.700 -0.045 0.000 1.780 155 E HN 0.692 nan 8.360 nan 0.000 0.453 156 E N 0.438 120.595 120.200 -0.071 0.000 2.291 156 E HA 0.353 4.703 4.350 0.000 0.000 0.276 156 E C -2.763 173.785 176.600 -0.087 0.000 0.896 156 E CA -1.936 54.425 56.400 -0.064 0.000 0.774 156 E CB 2.116 31.783 29.700 -0.056 0.000 1.227 156 E HN -0.038 nan 8.360 nan 0.000 0.413 157 P HA -0.067 nan 4.420 nan 0.000 0.264 157 P C 0.359 177.619 177.300 -0.066 0.000 1.193 157 P CA -0.126 62.932 63.100 -0.070 0.000 0.763 157 P CB 0.560 32.245 31.700 -0.026 0.000 0.810 158 L N 4.708 125.855 121.223 -0.127 0.000 2.046 158 L HA -0.048 4.293 4.340 0.000 0.000 0.208 158 L C 0.378 177.335 176.870 0.144 0.000 1.077 158 L CA 1.773 56.550 54.840 -0.104 0.000 0.747 158 L CB -0.778 41.120 42.059 -0.267 0.000 0.896 158 L HN 0.245 nan 8.230 nan 0.000 0.432 159 Y N -0.297 119.991 120.300 -0.020 0.000 2.313 159 Y HA 0.247 4.797 4.550 0.000 0.000 0.332 159 Y C 1.592 177.495 175.900 0.003 0.000 1.071 159 Y CA -0.586 57.520 58.100 0.010 0.000 1.169 159 Y CB 1.099 39.595 38.460 0.059 0.000 1.192 159 Y HN 0.063 nan 8.280 nan 0.000 0.487 160 S N 2.930 118.713 115.700 0.139 0.000 2.331 160 S HA 0.047 4.517 4.470 0.000 0.000 0.208 160 S C 1.090 175.726 174.600 0.060 0.000 1.032 160 S CA 0.631 58.871 58.200 0.066 0.000 0.991 160 S CB -0.709 62.508 63.200 0.028 0.000 0.980 160 S HN 0.926 nan 8.310 nan 0.000 0.433 161 G N 1.677 110.493 108.800 0.028 0.000 2.299 161 G HA2 0.189 4.149 3.960 0.000 0.000 0.256 161 G HA3 0.189 4.149 3.960 0.000 0.000 0.256 161 G C -0.680 174.267 174.900 0.079 0.000 1.259 161 G CA -0.162 44.954 45.100 0.027 0.000 0.943 161 G HN 0.621 nan 8.290 nan 0.000 0.479 162 D N 1.821 122.269 120.400 0.080 0.000 2.368 162 D HA 0.047 4.687 4.640 0.000 0.000 0.268 162 D C 0.722 177.123 176.300 0.169 0.000 1.298 162 D CA -0.022 54.042 54.000 0.107 0.000 0.938 162 D CB 0.156 40.988 40.800 0.053 0.000 1.101 162 D HN 0.231 nan 8.370 nan 0.000 0.509 163 F N 3.572 123.560 119.950 0.062 0.000 2.453 163 F HA 0.206 4.733 4.527 0.000 0.000 0.284 163 F C -0.469 175.366 175.800 0.059 0.000 1.065 163 F CA 0.326 58.359 58.000 0.055 0.000 1.411 163 F CB 0.276 39.335 39.000 0.099 0.000 1.131 163 F HN 0.426 nan 8.300 nan 0.000 0.582 164 D N -1.189 119.143 120.400 -0.113 0.000 2.926 164 D HA 0.344 4.984 4.640 0.000 0.000 0.282 164 D C 0.106 176.328 176.300 -0.130 0.000 1.201 164 D CA -0.026 53.822 54.000 -0.253 0.000 0.735 164 D CB 0.452 40.926 40.800 -0.544 0.000 1.257 164 D HN 0.152 nan 8.370 nan 0.000 0.428 165 A N 0.398 123.134 122.820 -0.141 0.000 1.832 165 A HA 0.463 4.783 4.320 0.000 0.000 0.214 165 A C 1.927 179.415 177.584 -0.160 0.000 1.242 165 A CA 1.890 53.856 52.037 -0.118 0.000 0.603 165 A CB -1.194 17.748 19.000 -0.097 0.000 0.902 165 A HN 1.057 nan 8.150 nan 0.000 0.455 166 A N -0.620 122.106 122.820 -0.157 0.000 2.276 166 A HA 0.365 4.685 4.320 0.000 0.000 0.212 166 A C -0.161 177.314 177.584 -0.181 0.000 1.230 166 A CA 0.523 52.465 52.037 -0.157 0.000 0.844 166 A CB -0.649 18.281 19.000 -0.116 0.000 0.860 166 A HN 0.579 nan 8.150 nan 0.000 0.486 167 D N -2.173 118.091 120.400 -0.226 0.000 10.957 167 D HA -0.158 4.483 4.640 0.000 0.000 0.361 167 D C -0.689 175.541 176.300 -0.117 0.000 3.111 167 D CA 1.164 55.047 54.000 -0.195 0.000 2.605 167 D CB -0.434 40.221 40.800 -0.241 0.000 1.159 167 D HN 0.284 nan 8.370 nan 0.000 0.941 168 L N 1.150 122.373 121.223 -0.001 0.000 2.471 168 L HA 0.285 4.625 4.340 0.000 0.000 0.263 168 L C -1.814 175.163 176.870 0.180 0.000 0.985 168 L CA -1.519 53.353 54.840 0.053 0.000 0.868 168 L CB 2.239 44.296 42.059 -0.004 0.000 1.203 168 L HN 0.132 nan 8.230 nan 0.000 0.429 169 P HA -0.011 nan 4.420 nan 0.000 0.236 169 P C 0.825 178.257 177.300 0.219 0.000 1.177 169 P CA 0.540 63.722 63.100 0.136 0.000 0.773 169 P CB 0.482 32.185 31.700 0.005 0.000 0.878 170 E N -1.825 118.478 120.200 0.171 0.000 2.204 170 E HA -0.187 4.163 4.350 0.000 0.000 0.194 170 E C 1.777 178.526 176.600 0.249 0.000 0.989 170 E CA 0.882 57.379 56.400 0.162 0.000 0.824 170 E CB -0.778 28.969 29.700 0.079 0.000 0.756 170 E HN 0.486 nan 8.360 nan 0.000 0.477 171 H N -1.376 117.820 119.070 0.209 0.000 2.389 171 H HA -0.116 4.440 4.556 0.000 0.000 0.299 171 H C 1.778 177.355 175.328 0.416 0.000 1.081 171 H CA 1.022 57.227 56.048 0.262 0.000 1.345 171 H CB 0.005 29.905 29.762 0.231 0.000 1.393 171 H HN 0.241 nan 8.280 nan 0.000 0.520 172 F N 1.710 121.947 119.950 0.478 0.000 2.069 172 F HA -0.225 4.302 4.527 0.000 0.000 0.298 172 F C 1.690 177.634 175.800 0.240 0.000 1.113 172 F CA 2.089 60.321 58.000 0.386 0.000 1.214 172 F CB -0.388 38.711 39.000 0.166 0.000 0.978 172 F HN 0.184 nan 8.300 nan 0.000 0.474 173 D N 0.326 120.887 120.400 0.268 0.000 2.116 173 D HA -0.208 4.432 4.640 0.000 0.000 0.193 173 D C 2.123 178.466 176.300 0.072 0.000 0.998 173 D CA 1.986 56.060 54.000 0.124 0.000 0.836 173 D CB -0.394 40.512 40.800 0.176 0.000 0.951 173 D HN 0.505 nan 8.370 nan 0.000 0.449 174 E N -0.383 119.908 120.200 0.151 0.000 2.077 174 E HA -0.160 4.190 4.350 0.000 0.000 0.193 174 E C 1.919 178.608 176.600 0.148 0.000 0.989 174 E CA 0.454 56.937 56.400 0.140 0.000 0.800 174 E CB -0.068 29.713 29.700 0.136 0.000 0.746 174 E HN 0.156 nan 8.360 nan 0.000 0.452 175 L N 1.311 122.659 121.223 0.208 0.000 2.072 175 L HA -0.093 4.248 4.340 0.000 0.000 0.205 175 L C 2.368 179.215 176.870 -0.039 0.000 1.079 175 L CA 1.610 56.536 54.840 0.145 0.000 0.752 175 L CB -0.411 41.780 42.059 0.219 0.000 0.906 175 L HN -0.075 nan 8.230 nan 0.000 0.436 176 R N -0.290 120.099 120.500 -0.185 0.000 2.091 176 R HA -0.259 4.081 4.340 0.000 0.000 0.238 176 R C 2.221 178.491 176.300 -0.049 0.000 1.136 176 R CA 1.847 57.839 56.100 -0.181 0.000 0.959 176 R CB -0.311 29.795 30.300 -0.322 0.000 0.856 176 R HN 0.525 nan 8.270 nan 0.000 0.437 177 E N -0.111 120.080 120.200 -0.014 0.000 2.085 177 E HA -0.167 4.184 4.350 0.000 0.000 0.194 177 E C 1.561 178.175 176.600 0.023 0.000 0.994 177 E CA 2.436 58.850 56.400 0.023 0.000 0.801 177 E CB -0.225 29.502 29.700 0.043 0.000 0.743 177 E HN 0.362 nan 8.360 nan 0.000 0.453 178 T N 0.809 115.382 114.554 0.031 0.000 2.777 178 T HA -0.077 4.273 4.350 0.000 0.000 0.266 178 T C 1.803 176.504 174.700 0.001 0.000 1.040 178 T CA 1.410 63.536 62.100 0.044 0.000 1.141 178 T CB -0.205 68.720 68.868 0.094 0.000 0.868 178 T HN 0.141 nan 8.240 nan 0.000 0.444 179 L N 0.151 121.342 121.223 -0.053 0.000 2.072 179 L HA 0.010 4.350 4.340 0.000 0.000 0.205 179 L C 2.255 179.084 176.870 -0.068 0.000 1.079 179 L CA 0.709 55.479 54.840 -0.116 0.000 0.752 179 L CB -0.591 41.367 42.059 -0.169 0.000 0.906 179 L HN 0.192 nan 8.230 nan 0.000 0.436 180 L N -0.113 121.090 121.223 -0.033 0.000 2.362 180 L HA -0.098 4.242 4.340 0.000 0.000 0.219 180 L C 0.791 177.657 176.870 -0.007 0.000 1.134 180 L CA 0.951 55.782 54.840 -0.014 0.000 0.807 180 L CB -0.852 41.212 42.059 0.008 0.000 0.927 180 L HN 0.190 nan 8.230 nan 0.000 0.447 181 D N -0.976 119.424 120.400 -0.001 0.000 2.425 181 D HA 0.120 4.760 4.640 0.000 0.000 0.247 181 D C 1.592 177.896 176.300 0.006 0.000 1.147 181 D CA 0.731 54.736 54.000 0.010 0.000 0.879 181 D CB 1.276 42.090 40.800 0.022 0.000 1.179 181 D HN 0.101 nan 8.370 nan 0.000 0.456 182 G N 3.296 112.101 108.800 0.008 0.000 2.469 182 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 182 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 182 G C 0.969 175.877 174.900 0.014 0.000 1.150 182 G CA 1.086 46.190 45.100 0.007 0.000 0.763 182 G HN 0.597 nan 8.290 nan 0.000 0.561 183 D N -0.152 120.261 120.400 0.022 0.000 2.062 183 D HA -0.071 4.569 4.640 0.000 0.000 0.249 183 D C 1.326 177.651 176.300 0.043 0.000 1.114 183 D CA 0.912 54.931 54.000 0.032 0.000 0.990 183 D CB -0.266 40.556 40.800 0.037 0.000 1.442 183 D HN 0.262 nan 8.370 nan 0.000 0.533 184 I N 0.802 121.411 120.570 0.065 0.000 2.975 184 I HA -0.305 3.866 4.170 0.000 0.000 0.126 184 I C -0.838 175.352 176.117 0.122 0.000 0.909 184 I CA 0.336 61.703 61.300 0.110 0.000 2.776 184 I CB 0.296 38.343 38.000 0.078 0.000 0.761 184 I HN 0.244 nan 8.210 nan 0.000 0.350 185 E N 8.362 128.664 120.200 0.171 0.000 1.858 185 E HA 0.250 4.601 4.350 0.000 0.000 0.267 185 E C 0.105 176.834 176.600 0.215 0.000 1.215 185 E CA -0.360 56.124 56.400 0.140 0.000 0.952 185 E CB 0.419 30.172 29.700 0.089 0.000 1.058 185 E HN 0.421 nan 8.360 nan 0.000 0.407 186 L N 0.000 121.305 121.223 0.137 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.910 54.840 0.117 0.000 0.813 186 L CB 0.000 42.078 42.059 0.032 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502